----- GAMESS execution script ----- This job is running on host negramodelo under operating system Linux at jue abr 2 16:49:17 CST 2009 Available scratch disk space (Kbyte units) at beginning of the job is S.ficheros Bloques de 1K Usado Dispon Uso% Montado en /dev/sda4 104893112 71836636 27728120 73% / Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /usr/local/gamess/gamess.00.x hoac ****************************************************** * GAMESS VERSION = 11 APR 2008 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 32 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, DAN KEMP, GRANT MERRILL, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: 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: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER EXECUTION OF GAMESS BEGUN Thu Apr 2 16:49:18 2009 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL COORD=CART UNITS=ANGS RUNTYP=ENERGY $END INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END INPUT CARD> $NBO AONBO=P $END INPUT CARD> $DATA INPUT CARD> INPUT CARD>C1 INPUT CARD>C 6.0 0.85810 -0.44276 -0.00067 INPUT CARD>C 6.0 -0.35600 0.42523 0.16866 INPUT CARD>O 8.0 -0.25755 1.63262 0.31853 INPUT CARD>O 8.0 -1.50850 -0.14046 -0.18717 INPUT CARD>H 1.0 0.61890 -1.47933 0.27988 INPUT CARD>H 1.0 1.67187 -0.07424 0.64143 INPUT CARD>H 1.0 1.18612 -0.41831 -1.05041 INPUT CARD>H 1.0 -2.21294 0.49725 -0.17024 INPUT CARD> $END INPUT CARD> INPUT CARD> 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPN31 NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 43.735 IYY= 53.902 IZZ= 94.155 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 2.7053199327 -0.5035233392 -0.0369292748 C 6.0 -0.0524292442 0.1349565022 0.1726078078 O 8.0 -0.8015834884 2.3056613919 -0.0453237253 O 8.0 -1.6197467139 -1.8245575169 -0.0323765231 H 1.0 3.0901462363 -2.3018662831 0.9327592584 H 1.0 3.8441822774 0.9994956522 0.8383196291 H 1.0 3.2304926573 -0.6805549741 -2.0405193720 H 1.0 -3.3240795702 -1.2640777300 -0.1129016048 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 O 4 O 5 H 1 C 0.0000000 1.5020380 * 2.3777649 * 2.3931074 * 1.1001829 * 2 C 1.5020380 * 0.0000000 1.2206326 * 1.3322449 * 2.1424632 * 3 O 2.3777649 * 1.2206326 * 0.0000000 2.2280981 * 3.2332478 4 O 2.3931074 * 1.3322449 * 2.2280981 * 0.0000000 2.5566657 * 5 H 1.1001829 * 2.1424632 * 3.2332478 2.5566657 * 0.0000000 6 H 1.1001459 * 2.1413170 * 2.5962082 * 3.2872050 1.7926913 * 7 H 1.1000677 * 2.1391179 * 2.8573578 * 2.8431252 * 1.7936481 * 8 H 3.2161560 1.8889855 * 2.3133334 * 0.9503664 * 3.4826419 6 H 7 H 8 H 1 C 1.1001459 * 1.1000677 * 3.2161560 2 C 2.1413170 * 2.1391179 * 1.8889855 * 3 O 2.5962082 * 2.8573578 * 2.3133334 * 4 O 3.2872050 2.8431252 * 0.9503664 * 5 H 1.7926913 * 1.7936481 * 3.4826419 6 H 0.0000000 1.7935049 * 4.0096331 7 H 1.7935049 * 0.0000000 3.6285752 8 H 4.0096331 3.6285752 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) C 1 S 1 3047.5248800 0.001834737132 1 S 2 457.3695180 0.014037322813 1 S 3 103.9486850 0.068842622264 1 S 4 29.2101553 0.232184443216 1 S 5 9.2866630 0.467941348435 1 S 6 3.1639270 0.362311985337 2 L 7 7.8682723 -0.119332419775 0.068999066591 2 L 8 1.8812885 -0.160854151696 0.316423960957 2 L 9 0.5442493 1.143456437840 0.744308290898 3 L 10 0.1687145 1.000000000000 1.000000000000 4 D 11 0.8000000 1.000000000000 C 5 S 12 3047.5248800 0.001834737132 5 S 13 457.3695180 0.014037322813 5 S 14 103.9486850 0.068842622264 5 S 15 29.2101553 0.232184443216 5 S 16 9.2866630 0.467941348435 5 S 17 3.1639270 0.362311985337 6 L 18 7.8682723 -0.119332419775 0.068999066591 6 L 19 1.8812885 -0.160854151696 0.316423960957 6 L 20 0.5442493 1.143456437840 0.744308290898 7 L 21 0.1687145 1.000000000000 1.000000000000 8 D 22 0.8000000 1.000000000000 O 9 S 23 5484.6716600 0.001831074430 9 S 24 825.2349460 0.013950172200 9 S 25 188.0469580 0.068445078098 9 S 26 52.9645000 0.232714335992 9 S 27 16.8975704 0.470192897984 9 S 28 5.7996353 0.358520852987 10 L 29 15.5396162 -0.110777549525 0.070874268231 10 L 30 3.5999336 -0.148026262701 0.339752839147 10 L 31 1.0137618 1.130767015354 0.727158577316 11 L 32 0.2700058 1.000000000000 1.000000000000 12 D 33 0.8000000 1.000000000000 O 13 S 34 5484.6716600 0.001831074430 13 S 35 825.2349460 0.013950172200 13 S 36 188.0469580 0.068445078098 13 S 37 52.9645000 0.232714335992 13 S 38 16.8975704 0.470192897984 13 S 39 5.7996353 0.358520852987 14 L 40 15.5396162 -0.110777549525 0.070874268231 14 L 41 3.5999336 -0.148026262701 0.339752839147 14 L 42 1.0137618 1.130767015354 0.727158577316 15 L 43 0.2700058 1.000000000000 1.000000000000 16 D 44 0.8000000 1.000000000000 H 17 S 45 18.7311370 0.033494604338 17 S 46 2.8253944 0.234726953484 17 S 47 0.6401217 0.813757326146 18 S 48 0.1612778 1.000000000000 H 19 S 49 18.7311370 0.033494604338 19 S 50 2.8253944 0.234726953484 19 S 51 0.6401217 0.813757326146 20 S 52 0.1612778 1.000000000000 H 21 S 53 18.7311370 0.033494604338 21 S 54 2.8253944 0.234726953484 21 S 55 0.6401217 0.813757326146 22 S 56 0.1612778 1.000000000000 H 23 S 57 18.7311370 0.033494604338 23 S 58 2.8253944 0.234726953484 23 S 59 0.6401217 0.813757326146 24 S 60 0.1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 24 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 68 NUMBER OF ELECTRONS = 32 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 16 NUMBER OF OCCUPIED ORBITALS (BETA ) = 16 TOTAL NUMBER OF ATOMS = 8 THE NUCLEAR REPULSION ENERGY IS 121.2839842613 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =CART 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= 1000000 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= 1000000 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 68 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= T ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 68 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ------------- 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 41896 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 16 ORBITALS ARE OCCUPIED ( 4 CORE ORBITALS). 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90696 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 2343 INTEGRALS, T= 0.01 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 = 1189 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 3229 II,JST,KST,LST = 7 1 1 1 NREC = 2 INTLOC = 979 II,JST,KST,LST = 8 1 1 1 NREC = 3 INTLOC = 8234 II,JST,KST,LST = 9 1 1 1 NREC = 7 INTLOC = 6165 II,JST,KST,LST = 10 1 1 1 NREC = 8 INTLOC = 4013 II,JST,KST,LST = 11 1 1 1 NREC = 13 INTLOC = 2352 II,JST,KST,LST = 12 1 1 1 NREC = 20 INTLOC = 1487 II,JST,KST,LST = 13 1 1 1 NREC = 34 INTLOC =14401 II,JST,KST,LST = 14 1 1 1 NREC = 37 INTLOC = 5503 II,JST,KST,LST = 15 1 1 1 NREC = 51 INTLOC = 8997 II,JST,KST,LST = 16 1 1 1 NREC = 70 INTLOC = 7262 II,JST,KST,LST = 17 1 1 1 NREC = 106 INTLOC =10167 II,JST,KST,LST = 18 1 1 1 NREC = 113 INTLOC =10112 II,JST,KST,LST = 19 1 1 1 NREC = 121 INTLOC = 7459 II,JST,KST,LST = 20 1 1 1 NREC = 129 INTLOC = 2339 II,JST,KST,LST = 21 1 1 1 NREC = 137 INTLOC =11327 II,JST,KST,LST = 22 1 1 1 NREC = 146 INTLOC = 5158 II,JST,KST,LST = 23 1 1 1 NREC = 155 INTLOC =11891 II,JST,KST,LST = 24 1 1 1 NREC = 164 INTLOC =12788 SCHWARZ INEQUALITY TEST SKIPPED 2954 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2612190 175 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.58 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 76.54% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 121.2839842613 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 832 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 66648 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -227.0595022316 -227.0595022316 0.303891334 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -227.6814903324 -0.6219881007 0.230942484 0.115378813 3 2 0 -227.7141985953 -0.0327082629 0.114010439 0.093349219 4 3 0 -227.8008585362 -0.0866599409 0.021883539 0.009850051 5 4 0 -227.8024378793 -0.0015793431 0.005434364 0.003705684 6 5 0 -227.8025438351 -0.0001059558 0.002386849 0.000617847 7 6 0 -227.8025540739 -0.0000102388 0.000812708 0.000379278 8 7 0 -227.8025550887 -0.0000010148 0.000154857 0.000077739 9 8 0 -227.8025551998 -0.0000001112 0.000043255 0.000020699 10 9 0 -227.8025552088 -0.0000000089 0.000018088 0.000005687 11 10 0 -227.8025552098 -0.0000000011 0.000004275 0.000002035 12 11 0 -227.8025552099 -0.0000000001 0.000001551 0.000000620 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -227.8025552099 AFTER 12 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.6213 -20.5486 -11.3915 -11.2493 -1.4702 A A A A A 1 C 1 S 0.000001 0.000002 0.002130 0.995712 -0.014707 2 C 1 S 0.000036 0.000025 -0.000023 0.028632 0.028431 3 C 1 X -0.000019 0.000009 0.000093 -0.000363 -0.024287 4 C 1 Y -0.000004 -0.000025 -0.000007 0.000037 0.003399 5 C 1 Z -0.000017 -0.000002 -0.000036 -0.000023 0.000957 6 C 1 S 0.000311 -0.000185 0.004565 -0.015339 0.003419 7 C 1 X 0.000020 0.000160 -0.002398 0.001062 0.000664 8 C 1 Y 0.000054 -0.000036 0.000378 -0.000252 -0.002872 9 C 1 Z 0.000132 0.000015 0.000354 -0.000058 -0.001731 10 C 1 XX -0.000051 0.000001 -0.000456 -0.001857 0.007428 11 C 1 YY -0.000001 -0.000029 -0.000181 -0.001887 -0.000420 12 C 1 ZZ -0.000005 -0.000013 -0.000148 -0.001868 0.000095 13 C 1 XY -0.000024 0.000056 0.000068 0.000004 -0.001384 14 C 1 XZ -0.000001 -0.000008 0.000026 0.000012 -0.000466 15 C 1 YZ 0.000010 -0.000007 -0.000016 -0.000002 -0.000079 16 C 2 S 0.000003 -0.000002 0.995867 -0.002493 -0.108853 17 C 2 S 0.000420 0.000477 0.025998 0.000027 0.210526 18 C 2 X -0.000178 0.000021 -0.000894 0.000060 -0.090068 19 C 2 Y -0.000239 -0.000042 -0.000571 -0.000031 -0.011755 20 C 2 Z -0.000021 0.000016 -0.000091 0.000041 -0.015641 21 C 2 S -0.000167 -0.000308 -0.006508 0.003206 0.046719 22 C 2 X -0.000278 0.000358 -0.004262 0.002449 0.020646 23 C 2 Y 0.000522 -0.000379 0.001612 -0.000324 -0.000108 24 C 2 Z -0.000032 0.000020 0.000064 -0.000026 0.003466 25 C 2 XX -0.000068 -0.000113 -0.001218 -0.000622 -0.000541 26 C 2 YY -0.000075 -0.000720 -0.000603 -0.000340 0.018958 27 C 2 ZZ -0.000050 -0.000036 -0.002332 -0.000154 -0.017509 28 C 2 XY -0.000079 0.000246 0.000054 0.000073 0.010608 29 C 2 XZ -0.000004 -0.000031 0.000116 0.000026 0.002365 30 C 2 YZ -0.000015 0.000078 -0.000015 -0.000014 0.000059 31 O 3 S -0.000250 0.994691 -0.000300 -0.000038 -0.087611 32 O 3 S 0.000047 0.021010 0.000536 -0.000242 0.194149 33 O 3 X 0.000024 0.000458 0.000058 -0.000043 0.014600 34 O 3 Y 0.000044 -0.001474 -0.000326 0.000010 -0.074495 35 O 3 Z 0.000003 0.000181 0.000033 0.000011 0.004544 36 O 3 S -0.000455 0.004426 -0.002474 0.000831 0.165372 37 O 3 X 0.000009 -0.000035 0.000272 -0.000071 0.000175 38 O 3 Y 0.000115 0.000035 0.001598 -0.000411 -0.030144 39 O 3 Z -0.000015 -0.000011 -0.000284 -0.000013 0.001091 40 O 3 XX 0.000059 -0.003869 0.000177 -0.000081 -0.001301 41 O 3 YY -0.000031 -0.003633 0.000000 0.000014 0.011091 42 O 3 ZZ 0.000007 -0.004125 0.000292 -0.000236 -0.000114 43 O 3 XY -0.000039 -0.000107 -0.000134 -0.000038 -0.002510 44 O 3 XZ 0.000010 0.000024 0.000000 -0.000033 -0.000166 45 O 3 YZ -0.000003 -0.000034 0.000089 -0.000032 -0.000976 46 O 4 S 0.994593 0.000254 -0.000114 -0.000038 -0.172083 47 O 4 S 0.021249 -0.000055 0.000638 -0.000269 0.389000 48 O 4 X -0.000337 0.000004 -0.000005 -0.000094 0.001178 49 O 4 Y 0.001218 -0.000047 0.000160 -0.000023 0.092583 50 O 4 Z 0.000077 0.000000 0.000019 0.000006 0.003586 51 O 4 S 0.004347 0.000215 -0.001814 0.000846 0.352655 52 O 4 X 0.000330 0.000021 -0.000232 0.000383 -0.001692 53 O 4 Y -0.000501 0.000092 -0.001845 0.000367 0.048959 54 O 4 Z -0.000010 0.000016 -0.000196 -0.000003 0.002145 55 O 4 XX -0.004214 0.000052 -0.000132 -0.000031 0.019500 56 O 4 YY -0.004128 -0.000099 -0.000388 -0.000047 0.014331 57 O 4 ZZ -0.004043 -0.000074 0.000482 -0.000228 -0.000403 58 O 4 XY -0.000008 0.000032 -0.000465 0.000073 0.001514 59 O 4 XZ -0.000018 0.000022 -0.000079 -0.000021 0.001477 60 O 4 YZ -0.000016 0.000011 -0.000125 0.000032 0.001189 61 H 5 S 0.000027 0.000011 -0.000191 0.000164 0.005581 62 H 5 S -0.000104 -0.000061 0.000149 0.002482 -0.000040 63 H 6 S -0.000015 0.000015 -0.000152 0.000170 0.004948 64 H 6 S -0.000125 -0.000052 0.000201 0.002451 -0.000113 65 H 7 S 0.000014 0.000018 -0.000175 0.000129 0.004819 66 H 7 S 0.000031 -0.000016 0.000338 0.002556 0.000692 67 H 8 S 0.000416 -0.000033 0.000327 0.000018 0.095332 68 H 8 S -0.000270 -0.000013 0.000019 0.000261 -0.005802 6 7 8 9 10 -1.3517 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0.271015 -0.044164 48 O 4 X 0.064805 -0.006295 0.009709 0.115600 0.023665 49 O 4 Y 0.057776 -0.173117 0.217772 0.160950 0.023447 50 O 4 Z 0.044946 0.075600 0.064691 -0.048523 -0.001009 51 O 4 S -0.414934 -0.302821 0.710722 -0.424814 0.096021 52 O 4 X -0.128404 -0.057240 0.365503 -0.051793 -0.217723 53 O 4 Y 0.061873 0.132037 -0.070688 -0.207769 0.111066 54 O 4 Z -0.125454 -0.198318 -0.138348 0.198046 0.018959 55 O 4 XX 0.016767 -0.379248 0.214664 -0.238682 0.064471 56 O 4 YY -0.024288 0.514398 -0.386396 0.162096 0.086706 57 O 4 ZZ 0.127573 -0.099685 0.118786 0.195873 -0.200011 58 O 4 XY -0.002489 -0.144519 0.118927 -0.164148 -0.113638 59 O 4 XZ -0.109232 -0.230932 -0.225987 0.230269 0.093671 60 O 4 YZ 0.039223 -0.220020 -0.154330 0.239579 0.153022 61 H 5 S -0.000327 -0.038185 0.012322 0.008448 0.653396 62 H 5 S 0.165000 0.015161 0.015294 -0.057045 0.027529 63 H 6 S -0.054955 -0.038690 0.045712 -0.164115 -0.645908 64 H 6 S -0.181925 0.076295 0.087640 -0.023245 0.042419 65 H 7 S -0.168775 -0.204786 -0.195529 -0.153402 0.014016 66 H 7 S -0.119233 -0.001191 0.013003 0.071356 0.009046 67 H 8 S 0.014748 0.157575 0.023893 0.196551 -0.235967 68 H 8 S 0.079532 -0.001573 0.030177 0.036302 -0.006603 56 57 58 59 60 2.5254 2.5884 2.7481 2.8627 2.9561 A A A A A 1 C 1 S 0.008120 -0.042823 0.012645 0.051129 0.001899 2 C 1 S 0.046216 -0.378820 -0.036986 0.021105 0.045561 3 C 1 X 0.059482 -0.136272 0.035498 0.236892 -0.001027 4 C 1 Y -0.010755 0.072257 -0.022381 -0.067295 -0.046696 5 C 1 Z 0.138802 0.015460 0.008784 -0.014189 0.007976 6 C 1 S -0.472766 2.251930 -0.096708 -1.273389 -0.164750 7 C 1 X 0.261595 -1.001177 0.133041 0.699158 -0.010528 8 C 1 Y -0.047494 0.409228 -0.086987 -0.107394 -0.262704 9 C 1 Z 0.409021 0.260487 0.110387 -0.179334 -0.033280 10 C 1 XX -0.098973 0.704704 0.018967 -0.447144 0.004832 11 C 1 YY 0.812074 -0.245274 0.211486 0.063205 -0.098753 12 C 1 ZZ -0.700487 -0.469453 -0.164160 0.502273 0.071278 13 C 1 XY 0.206950 -0.045596 0.227990 0.384641 0.109384 14 C 1 XZ 0.362843 -0.142273 0.393361 -0.097488 -0.169959 15 C 1 YZ -0.135089 0.251832 -0.139380 0.155561 -0.153896 16 C 2 S 0.001834 0.065703 -0.030596 -0.080380 0.028528 17 C 2 S -0.062253 0.260860 0.026889 0.025626 -0.165742 18 C 2 X 0.133264 -0.396375 0.079946 0.258598 0.186040 19 C 2 Y -0.030224 -0.035473 0.007502 -0.029568 0.263443 20 C 2 Z 0.148056 0.077940 -0.096613 0.063342 0.156497 21 C 2 S 0.221488 -1.075950 0.961927 1.626226 -0.376573 22 C 2 X 0.445515 -1.845128 -0.253526 0.696419 0.473858 23 C 2 Y -0.103763 0.090838 0.273114 0.034651 0.773707 24 C 2 Z -0.037144 0.047075 -0.273342 0.103754 0.152333 25 C 2 XX -0.057898 -0.031551 0.148812 0.387498 0.092934 26 C 2 YY 0.000374 -0.207719 -0.046797 -0.001050 -0.156762 27 C 2 ZZ 0.134115 0.301684 -0.246827 -0.677151 0.141795 28 C 2 XY -0.068505 0.150365 0.244338 0.141995 0.176882 29 C 2 XZ -0.285550 -0.187354 0.623131 -0.488696 -0.173089 30 C 2 YZ -0.013581 0.034011 0.098656 -0.152417 0.865384 31 O 3 S -0.010745 0.006656 0.010842 0.011509 -0.000762 32 O 3 S 0.018620 0.223371 0.197206 0.024196 0.378817 33 O 3 X 0.043633 0.014699 0.046621 0.033994 0.087308 34 O 3 Y -0.031289 -0.134474 -0.031253 0.037301 -0.213773 35 O 3 Z 0.021425 0.038152 -0.006776 0.013500 0.008187 36 O 3 S 0.165171 -0.502316 -0.764176 -0.349580 -0.671392 37 O 3 X -0.123866 0.293316 -0.147871 -0.269879 -0.273790 38 O 3 Y -0.051898 0.254576 0.196782 -0.012214 0.188199 39 O 3 Z -0.067414 -0.103203 0.100256 -0.104726 -0.375675 40 O 3 XX -0.087816 0.306286 -0.073817 -0.230635 -0.036949 41 O 3 YY 0.136156 -0.144483 0.086832 0.228023 0.179806 42 O 3 ZZ -0.108566 -0.029087 0.092047 0.084549 -0.035598 43 O 3 XY 0.117819 -0.150578 0.151182 0.188173 0.124097 44 O 3 XZ -0.027141 0.118566 -0.172042 0.073031 -0.328494 45 O 3 YZ 0.217862 0.218974 -0.262974 0.187297 0.714691 46 O 4 S -0.018456 0.035474 0.033797 0.027453 -0.015223 47 O 4 S 0.019495 0.520696 0.198687 0.102791 -0.498600 48 O 4 X 0.079438 0.024340 -0.094660 -0.091098 -0.102202 49 O 4 Y 0.046997 0.100529 -0.048307 -0.038364 -0.097386 50 O 4 Z 0.031516 0.025460 -0.042903 0.000844 -0.009613 51 O 4 S 0.238331 -1.569661 -0.917707 -0.584651 1.404442 52 O 4 X -0.204612 0.400263 0.486605 0.383827 0.437247 53 O 4 Y 0.116471 -0.739880 -0.409012 -0.195294 0.510352 54 O 4 Z -0.102378 -0.098423 0.235845 -0.154951 0.164315 55 O 4 XX -0.020495 -0.240083 -0.418061 -0.325400 0.108661 56 O 4 YY 0.137117 -0.107277 -0.006948 0.113685 -0.003078 57 O 4 ZZ -0.188449 0.574107 0.521896 0.306310 -0.212704 58 O 4 XY -0.077419 0.250840 0.295383 0.275180 0.215071 59 O 4 XZ -0.167611 -0.086010 0.154139 -0.257357 0.338812 60 O 4 YZ -0.203220 -0.214667 0.408558 -0.362145 0.201736 61 H 5 S -0.395053 0.182412 -0.121551 0.157210 -0.038810 62 H 5 S 0.073669 -0.160648 -0.015001 0.002339 -0.036375 63 H 6 S -0.360690 -0.186627 -0.165867 -0.080561 0.113607 64 H 6 S 0.051222 -0.092134 0.055031 0.040349 0.025471 65 H 7 S 0.677119 0.124936 0.241584 -0.191377 -0.055802 66 H 7 S -0.053226 -0.037556 -0.100941 0.023117 0.044227 67 H 8 S -0.146561 0.757405 0.780640 0.601697 -0.119205 68 H 8 S -0.013017 -0.067520 0.000135 0.072070 0.087356 61 62 63 64 65 3.0649 3.1930 3.3203 3.4122 4.2217 A A A A A 1 C 1 S -0.014311 -0.010335 -0.017139 -0.030445 -0.002882 2 C 1 S 0.153735 0.217482 0.145969 0.140641 0.283942 3 C 1 X -0.118714 -0.098153 -0.078736 -0.201172 -0.058851 4 C 1 Y -0.039721 0.069805 0.004788 0.042003 -0.006380 5 C 1 Z -0.000970 0.002437 0.002849 0.049619 -0.017267 6 C 1 S -0.042221 -0.386702 -0.089266 -0.214004 -0.591653 7 C 1 X -0.089795 0.090469 -0.018349 -0.075563 0.254327 8 C 1 Y -0.094817 0.051239 0.044295 -0.002883 -0.143926 9 C 1 Z 0.038159 -0.040355 -0.004031 -0.164456 -0.014426 10 C 1 XX 0.275072 0.008456 0.163864 0.388878 -0.053439 11 C 1 YY -0.244709 -0.060336 -0.196562 -0.265752 -0.142167 12 C 1 ZZ -0.126561 -0.049222 -0.094379 -0.184149 0.005874 13 C 1 XY 0.239472 -0.399125 0.124860 -0.117035 0.010454 14 C 1 XZ -0.000395 -0.068465 -0.027357 -0.098149 0.001165 15 C 1 YZ 0.095648 -0.009440 0.024578 0.026724 -0.012155 16 C 2 S 0.065793 -0.024168 -0.025981 0.010690 -0.006120 17 C 2 S -0.542786 -0.880345 -1.035302 0.549212 -0.125931 18 C 2 X 0.390058 0.411243 0.233861 -0.416918 -0.039243 19 C 2 Y 0.664313 0.051177 -1.258417 0.137680 0.030441 20 C 2 Z -0.017878 0.109329 0.089788 -0.046781 -0.016218 21 C 2 S -1.352189 -1.252785 -1.178664 0.738712 -1.837620 22 C 2 X 0.762740 0.730579 0.347820 0.269195 1.398262 23 C 2 Y 1.224765 -0.396675 -0.813213 -0.156456 0.291506 24 C 2 Z 0.026983 0.146611 0.080048 0.021622 0.182106 25 C 2 XX -0.111776 -0.587048 0.132746 -0.834110 -0.002717 26 C 2 YY -0.235266 0.241589 -0.442141 1.080628 0.287946 27 C 2 ZZ 0.565686 0.197459 0.328632 -0.200973 0.090920 28 C 2 XY 0.121877 -0.545289 0.836622 0.675056 0.121711 29 C 2 XZ -0.055738 -0.094207 -0.030744 -0.030202 -0.027686 30 C 2 YZ -0.514773 0.110144 0.082677 -0.011592 0.006146 31 O 3 S -0.013629 -0.020604 -0.030757 0.020971 -0.225538 32 O 3 S 0.381154 -0.747231 -0.577656 0.003168 -0.008916 33 O 3 X 0.072586 -0.064717 0.097426 -0.116220 -0.004669 34 O 3 Y -0.145721 0.226196 -0.332942 0.171060 0.113046 35 O 3 Z 0.050873 -0.035230 0.037232 -0.027426 -0.003929 36 O 3 S -0.619951 1.885637 2.517951 -0.497265 2.360968 37 O 3 X -0.434614 0.178016 0.372216 -0.488353 -0.207713 38 O 3 Y 0.171488 -0.931360 -1.477904 0.274819 -0.526086 39 O 3 Z 0.092304 0.019468 0.156443 -0.050850 -0.009085 40 O 3 XX -0.192235 -0.171991 -0.504219 -0.224386 -0.851809 41 O 3 YY 0.003075 0.387469 1.292210 0.004038 -0.696879 42 O 3 ZZ 0.136873 -0.371313 -0.513127 0.187204 -0.699959 43 O 3 XY 0.327830 -0.174480 -0.485361 0.811170 0.078568 44 O 3 XZ 0.104724 -0.029578 0.047732 -0.112446 -0.045776 45 O 3 YZ -0.363689 0.057512 -0.238926 0.080514 0.005826 46 O 4 S -0.041612 -0.033020 -0.006363 0.046967 -0.481226 47 O 4 S -0.871068 -0.159264 0.026309 0.006486 -0.173800 48 O 4 X -0.094992 0.047308 -0.053467 -0.095056 -0.054417 49 O 4 Y -0.053042 0.101364 -0.088908 -0.152341 -0.198586 50 O 4 Z -0.025659 0.017186 -0.010174 -0.021601 -0.014496 51 O 4 S 2.719133 0.897162 -0.076527 -0.624707 5.206403 52 O 4 X 0.988707 0.544776 -0.286480 -0.700743 0.192479 53 O 4 Y 1.076096 0.635915 -0.082643 -0.215034 0.896686 54 O 4 Z 0.081981 0.052538 -0.038527 -0.071800 0.043596 55 O 4 XX 0.237567 -0.631095 0.090603 -0.281220 -1.612336 56 O 4 YY 0.231039 0.679459 -0.284701 0.188561 -1.528810 57 O 4 ZZ -0.604848 -0.132824 0.010299 0.238471 -1.634871 58 O 4 XY 0.688582 0.666634 -0.273864 -0.611506 0.038060 59 O 4 XZ -0.052717 0.010928 -0.024619 -0.110550 -0.013202 60 O 4 YZ -0.029791 0.128497 -0.038323 -0.079192 0.010015 61 H 5 S 0.152655 0.010090 0.080827 0.086767 0.067626 62 H 5 S -0.016272 0.032992 -0.050160 0.056347 -0.068389 63 H 6 S -0.075954 0.159721 -0.009468 0.068514 0.069143 64 H 6 S -0.008191 -0.049772 0.045734 0.084058 -0.056476 65 H 7 S 0.035651 -0.003684 0.013400 0.015120 -0.009633 66 H 7 S 0.059867 0.062140 0.035512 -0.092288 0.094813 67 H 8 S -0.127498 0.505708 -0.168833 -0.124720 0.044841 68 H 8 S 0.167061 0.014386 0.002414 -0.131858 -0.467604 66 67 68 4.3913 4.5243 4.8240 A A A 1 C 1 S 0.042827 -0.343236 -0.357107 2 C 1 S -0.164307 2.088802 1.957507 3 C 1 X 0.042589 -0.052233 0.174698 4 C 1 Y 0.050362 0.024520 -0.042089 5 C 1 Z -0.009422 0.010571 -0.015364 6 C 1 S -0.444339 1.174310 2.833219 7 C 1 X 0.176139 0.263523 -0.456956 8 C 1 Y 0.446477 0.062219 0.044032 9 C 1 Z -0.036105 -0.040492 0.061247 10 C 1 XX 0.024769 -1.208838 -1.603707 11 C 1 YY 0.181711 -1.323064 -1.314604 12 C 1 ZZ 0.178100 -1.348501 -1.317452 13 C 1 XY -0.110719 -0.061241 0.085723 14 C 1 XZ 0.030166 -0.013230 0.025350 15 C 1 YZ 0.061356 0.019194 -0.013889 16 C 2 S 0.081901 -0.331283 0.347129 17 C 2 S -0.835605 1.891752 -1.862599 18 C 2 X -0.071227 0.176977 -0.068825 19 C 2 Y -0.078630 -0.092867 0.076872 20 C 2 Z -0.015277 0.038647 -0.064444 21 C 2 S -1.238562 -0.013639 -0.474441 22 C 2 X 0.098932 0.446577 -1.275737 23 C 2 Y -2.759241 -0.786188 0.604341 24 C 2 Z 0.126743 0.009282 -0.036847 25 C 2 XX 0.420381 -1.174940 1.644698 26 C 2 YY 0.574011 -1.549815 1.601942 27 C 2 ZZ 0.392043 -1.145775 1.121765 28 C 2 XY -0.055152 -0.075379 -0.068486 29 C 2 XZ 0.003252 -0.037824 0.015768 30 C 2 YZ 0.020429 0.016487 -0.004356 31 O 3 S -0.499814 -0.119598 0.102275 32 O 3 S -0.507534 -0.085440 0.193499 33 O 3 X -0.131597 0.066758 -0.056246 34 O 3 Y 0.306404 -0.122832 0.137140 35 O 3 Z -0.047016 0.000709 -0.013093 36 O 3 S 6.437203 1.837885 -1.882069 37 O 3 X 0.654670 0.153353 -0.065859 38 O 3 Y -1.301704 -0.615391 0.784664 39 O 3 Z 0.177294 0.106104 -0.090655 40 O 3 XX -1.654922 -0.397907 0.340284 41 O 3 YY -1.486247 -0.124893 -0.050000 42 O 3 ZZ -1.744604 -0.428076 0.432813 43 O 3 XY -0.120412 -0.130232 0.107156 44 O 3 XZ 0.026317 0.029725 0.001996 45 O 3 YZ -0.017836 -0.048595 0.075082 46 O 4 S 0.260733 0.051587 0.025117 47 O 4 S 0.326433 0.031140 0.172109 48 O 4 X 0.072792 0.117981 -0.063247 49 O 4 Y 0.074341 0.105759 -0.061180 50 O 4 Z 0.028455 0.010686 -0.009256 51 O 4 S -3.432035 -0.541332 -0.652232 52 O 4 X -0.701921 -0.102266 -0.101872 53 O 4 Y -0.485101 0.181360 -0.507354 54 O 4 Z -0.150121 0.013039 -0.029565 55 O 4 XX 0.692946 0.247165 -0.057452 56 O 4 YY 0.780380 0.333392 -0.160779 57 O 4 ZZ 0.980866 0.151735 0.185834 58 O 4 XY -0.155180 0.152972 -0.188348 59 O 4 XZ -0.060782 0.023072 -0.012506 60 O 4 YZ -0.012868 0.030403 -0.053021 61 H 5 S 0.025594 0.120776 0.007868 62 H 5 S 0.094243 -0.358723 -0.349507 63 H 6 S -0.018649 0.107409 0.017112 64 H 6 S 0.006977 -0.381827 -0.334184 65 H 7 S -0.031600 0.118534 0.025074 66 H 7 S 0.094441 -0.387531 -0.358638 67 H 8 S -0.014004 -0.060619 0.097846 68 H 8 S 0.160058 0.049835 -0.064323 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.19 TOTAL CPU TIME = 1.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 61.77% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -551.9008021123 TWO ELECTRON ENERGY = 202.8142626411 NUCLEAR REPULSION ENERGY = 121.2839842613 ------------------ TOTAL ENERGY = -227.8025552099 ELECTRON-ELECTRON POTENTIAL ENERGY = 202.8142626411 NUCLEUS-ELECTRON POTENTIAL ENERGY = -779.0612507193 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 121.2839842613 ------------------ TOTAL POTENTIAL ENERGY = -454.9630038170 TOTAL KINETIC ENERGY = 227.1604486071 VIRIAL RATIO (V/T) = 2.0028266655 --------------------------------------- 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 0.000002 -0.000007 0.001053 1.997577 0.011040 2 -0.000038 -0.000211 2.000377 0.000910 0.345812 3 -0.000003 2.000216 -0.000757 0.000005 0.347123 4 2.000048 0.000002 -0.000695 0.000009 1.229064 5 -0.000001 0.000000 0.000005 0.000497 0.000257 6 0.000000 0.000000 0.000006 0.000492 0.000169 7 0.000000 0.000000 0.000010 0.000509 0.000337 8 -0.000008 0.000000 0.000001 0.000000 0.066198 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.007215 1.089313 0.284063 0.059578 0.423047 2 0.321834 0.415267 0.321543 0.229076 0.489972 3 1.179852 0.071877 0.076584 0.933417 0.400451 4 0.459481 0.116683 0.952033 0.668006 0.521986 5 -0.000001 0.093548 0.032946 0.028322 0.086222 6 0.000177 0.084735 0.072909 0.002179 0.013432 7 0.000118 0.098966 0.047542 0.001315 0.064555 8 0.031324 0.029611 0.212381 0.078107 0.000334 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.343830 0.880839 0.485449 0.738468 0.039074 2 0.443149 0.133391 0.201738 0.054638 0.200813 3 0.258264 0.069173 0.523592 0.055863 1.198792 4 0.747660 0.293645 0.431693 0.595069 0.516321 5 0.044103 0.190016 0.181582 0.085778 0.012930 6 0.032807 0.303625 0.116052 0.157460 0.003342 7 0.130056 0.063279 0.037925 0.305126 0.028717 8 0.000130 0.066031 0.021969 0.007597 0.000011 16 2.000000 1 0.201175 2 0.114899 3 1.454075 4 0.154942 5 0.053258 6 0.001719 7 0.005229 8 0.014703 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99658 1.98044 2 C 1 S 0.62834 0.35231 3 C 1 X 0.66390 0.60492 4 C 1 Y 0.71267 0.64353 5 C 1 Z 0.70454 0.63648 6 C 1 S 0.67417 0.33538 7 C 1 X 0.26494 0.39684 8 C 1 Y 0.40683 0.49037 9 C 1 Z 0.43073 0.50747 10 C 1 XX 0.01540 0.15677 11 C 1 YY 0.01959 0.15331 12 C 1 ZZ 0.02357 0.16025 13 C 1 XY 0.00770 0.01317 14 C 1 XZ 0.00419 0.00772 15 C 1 YZ 0.00858 0.01215 16 C 2 S 1.99684 1.97280 17 C 2 S 0.70108 0.35129 18 C 2 X 0.70959 0.62485 19 C 2 Y 0.68524 0.60160 20 C 2 Z 0.39738 0.35085 21 C 2 S 0.28547 0.25389 22 C 2 X 0.12219 0.29234 23 C 2 Y 0.00295 0.25724 24 C 2 Z 0.23254 0.31625 25 C 2 XX 0.02595 0.18610 26 C 2 YY 0.04437 0.21857 27 C 2 ZZ -0.02518 0.09117 28 C 2 XY 0.05469 0.10603 29 C 2 XZ 0.00946 0.01833 30 C 2 YZ 0.03058 0.06041 31 O 3 S 1.99559 1.97766 32 O 3 S 0.90442 0.71281 33 O 3 X 1.09491 1.05792 34 O 3 Y 0.91756 0.85869 35 O 3 Z 0.82509 0.78410 36 O 3 S 0.96635 0.47189 37 O 3 X 0.70034 0.71332 38 O 3 Y 0.48926 0.56097 39 O 3 Z 0.63688 0.65660 40 O 3 XX 0.00305 0.17497 41 O 3 YY 0.01490 0.19311 42 O 3 ZZ -0.00013 0.17190 43 O 3 XY 0.00732 0.01385 44 O 3 XZ 0.00137 0.00154 45 O 3 YZ 0.01161 0.01311 46 O 4 S 1.99528 1.97706 47 O 4 S 0.90262 0.70651 48 O 4 X 0.84534 0.78418 49 O 4 Y 1.00289 0.95414 50 O 4 Z 1.07842 1.04754 51 O 4 S 0.88328 0.43348 52 O 4 X 0.50591 0.53119 53 O 4 Y 0.62707 0.64993 54 O 4 Z 0.77104 0.76830 55 O 4 XX 0.04145 0.20097 56 O 4 YY 0.01133 0.17231 57 O 4 ZZ 0.00389 0.16079 58 O 4 XY 0.01220 0.01689 59 O 4 XZ 0.00038 0.00157 60 O 4 YZ 0.00485 0.00580 61 H 5 S 0.51672 0.48182 62 H 5 S 0.29274 0.34988 63 H 6 S 0.51314 0.47654 64 H 6 S 0.27596 0.34138 65 H 7 S 0.50993 0.47347 66 H 7 S 0.27375 0.33914 67 H 8 S 0.45251 0.42061 68 H 8 S 0.07588 0.19120 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.2281084 2 0.3597149 4.1397128 3 -0.0787284 0.5807004 8.1444283 4 -0.0840471 0.2893143 -0.0882642 8.3136692 5 0.3659582 -0.0314868 0.0030891 0.0032064 0.5121096 6 0.3827460 -0.0312409 0.0014127 0.0023261 -0.0222881 7 0.3813990 -0.0254311 -0.0015047 0.0010496 -0.0208240 8 0.0065668 -0.0081144 0.0073901 0.2486929 -0.0003018 6 7 8 6 0.4737718 7 -0.0174621 0.4666491 8 -0.0001597 -0.0001912 0.2745073 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.561718 -0.561718 6.451131 -0.451131 2 C 5.273169 0.726831 5.701725 0.298275 3 O 8.568523 -0.568523 8.362429 -0.362429 4 O 8.685947 -0.685947 8.410673 -0.410673 5 H 0.809462 0.190538 0.831705 0.168295 6 H 0.789106 0.210894 0.817920 0.182080 7 H 0.783684 0.216316 0.812610 0.187390 8 H 0.528390 0.471610 0.611808 0.388192 ------------------------------- 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 1.502 0.961 1 5 1.100 0.941 1 6 1.100 0.944 1 7 1.100 0.934 2 3 1.221 1.827 2 4 1.332 1.033 4 8 0.950 0.730 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.754 3.754 0.000 2 C 3.802 3.802 0.000 3 O 1.874 1.874 0.000 4 O 1.764 1.764 0.000 5 H 0.925 0.925 0.000 6 H 0.925 0.925 0.000 7 H 0.922 0.922 0.000 8 H 0.765 0.765 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.513312 -1.874640 0.101117 1.946276 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 62.24% *********************************** NBO 5.G *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************************************************************* (c) Copyright 1996-2008 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All Rights Reserved. Cite this program as: NBO 5.G. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2004); http://www.chem.wisc.edu/~nbo5 /AONBO / : Print the AO to NBO transformation Job title: Storage needed: 23476 in NPA, 18779 in NBO ( 1000000 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy --------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99934 -11.11370 2 C 1 s Val( 2s) 1.13856 -0.34212 3 C 1 s Ryd( 3s) 0.00034 1.52915 4 C 1 s Ryd( 4s) 0.00002 4.60464 5 C 1 px Val( 2p) 1.10116 -0.09850 6 C 1 px Ryd( 3p) 0.00133 0.75595 7 C 1 py Val( 2p) 1.24478 -0.10649 8 C 1 py Ryd( 3p) 0.00228 0.85535 9 C 1 pz Val( 2p) 1.25458 -0.11386 10 C 1 pz Ryd( 3p) 0.00048 0.82944 11 C 1 dxy Ryd( 3d) 0.00107 2.34392 12 C 1 dxz Ryd( 3d) 0.00047 2.15744 13 C 1 dyz Ryd( 3d) 0.00183 2.31310 14 C 1 dx2y2 Ryd( 3d) 0.00238 2.44151 15 C 1 dz2 Ryd( 3d) 0.00225 2.41323 16 C 2 s Cor( 1s) 1.99945 -11.26709 17 C 2 s Val( 2s) 0.78581 -0.13032 18 C 2 s Ryd( 3s) 0.00491 1.46875 19 C 2 s Ryd( 4s) 0.00037 3.70887 20 C 2 px Val( 2p) 0.86289 0.01626 21 C 2 px Ryd( 3p) 0.00623 0.90305 22 C 2 py Val( 2p) 0.67781 0.12403 23 C 2 py Ryd( 3p) 0.02118 0.88427 24 C 2 pz Val( 2p) 0.64154 -0.00573 25 C 2 pz Ryd( 3p) 0.00294 0.76990 26 C 2 dxy Ryd( 3d) 0.00603 2.74716 27 C 2 dxz Ryd( 3d) 0.00113 2.21848 28 C 2 dyz Ryd( 3d) 0.00435 2.40315 29 C 2 dx2y2 Ryd( 3d) 0.00392 2.81088 30 C 2 dz2 Ryd( 3d) 0.00098 2.54492 31 O 3 s Cor( 1s) 1.99978 -20.27609 32 O 3 s Val( 2s) 1.70733 -1.14246 33 O 3 s Ryd( 3s) 0.00032 2.07741 34 O 3 s Ryd( 4s) 0.00008 3.81963 35 O 3 px Val( 2p) 1.86124 -0.42888 36 O 3 px Ryd( 3p) 0.00199 1.44556 37 O 3 py Val( 2p) 1.62890 -0.41531 38 O 3 py Ryd( 3p) 0.00058 1.61956 39 O 3 pz Val( 2p) 1.49355 -0.31007 40 O 3 pz Ryd( 3p) 0.00032 1.33268 41 O 3 dxy Ryd( 3d) 0.00484 2.54648 42 O 3 dxz Ryd( 3d) 0.00066 2.15577 43 O 3 dyz Ryd( 3d) 0.00523 2.33776 44 O 3 dx2y2 Ryd( 3d) 0.00524 2.61864 45 O 3 dz2 Ryd( 3d) 0.00175 2.34297 46 O 4 s Cor( 1s) 1.99975 -20.40985 47 O 4 s Val( 2s) 1.66554 -1.17910 48 O 4 s Ryd( 3s) 0.00073 1.93029 49 O 4 s Ryd( 4s) 0.00010 4.07059 50 O 4 px Val( 2p) 1.49314 -0.40159 51 O 4 px Ryd( 3p) 0.00126 1.53475 52 O 4 py Val( 2p) 1.74869 -0.50845 53 O 4 py Ryd( 3p) 0.00106 1.37712 54 O 4 pz Val( 2p) 1.85867 -0.51097 55 O 4 pz Ryd( 3p) 0.00112 1.23409 56 O 4 dxy Ryd( 3d) 0.00450 2.72021 57 O 4 dxz Ryd( 3d) 0.00004 2.07991 58 O 4 dyz Ryd( 3d) 0.00290 2.17053 59 O 4 dx2y2 Ryd( 3d) 0.00223 2.46985 60 O 4 dz2 Ryd( 3d) 0.00229 2.41597 61 H 5 s Val( 1s) 0.76206 0.14963 62 H 5 s Ryd( 2s) 0.00082 0.82048 63 H 6 s Val( 1s) 0.74673 0.16380 64 H 6 s Ryd( 2s) 0.00058 0.81640 65 H 7 s Val( 1s) 0.74078 0.15433 66 H 7 s Ryd( 2s) 0.00040 0.81269 67 H 8 s Val( 1s) 0.48227 0.31748 68 H 8 s Ryd( 2s) 0.00211 0.76626 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.75088 1.99934 4.73909 0.01245 6.75088 C 2 0.98045 1.99945 2.96805 0.05204 5.01955 O 3 -0.71180 1.99978 6.69102 0.02100 8.71180 O 4 -0.78202 1.99975 6.76604 0.01623 8.78202 H 5 0.23712 0.00000 0.76206 0.00082 0.76288 H 6 0.25269 0.00000 0.74673 0.00058 0.74731 H 7 0.25881 0.00000 0.74078 0.00040 0.74119 H 8 0.51562 0.00000 0.48227 0.00211 0.48438 ==================================================================== * Total * 0.00000 7.99831 23.89604 0.10564 32.00000 Natural Population -------------------------------------------------------- Core 7.99831 ( 99.9789% of 8) Valence 23.89604 ( 99.5668% of 24) Natural Minimal Basis 31.89436 ( 99.6699% of 32) Natural Rydberg Basis 0.10564 ( 0.3301% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.14)2p( 3.60)3d( 0.01) C 2 [core]2s( 0.79)2p( 2.18)3p( 0.03)3d( 0.02) O 3 [core]2s( 1.71)2p( 4.98)3d( 0.02) O 4 [core]2s( 1.67)2p( 5.10)3d( 0.01) H 5 1s( 0.76) H 6 1s( 0.75) H 7 1s( 0.74) H 8 1s( 0.48) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 31.14332 0.85668 4 10 0 2 5 5 0.11 2(2) 1.90 31.14332 0.85668 4 10 0 2 5 5 0.11 3(1) 1.80 31.63640 0.36360 4 8 0 4 0 1 0.11 4(2) 1.80 31.63640 0.36360 4 8 0 4 0 1 0.11 5(1) 1.70 31.63640 0.36360 4 8 0 4 0 1 0.11 6(2) 1.70 31.63640 0.36360 4 8 0 4 0 1 0.11 7(1) 1.60 31.63640 0.36360 4 8 0 4 0 1 0.11 8(2) 1.60 31.63640 0.36360 4 8 0 4 0 1 0.11 9(1) 1.50 30.67275 1.32725 4 6 0 6 0 2 0.71 10(2) 1.50 30.67275 1.32725 4 6 0 6 0 2 0.71 11(1) 1.80 31.63640 0.36360 4 8 0 4 0 1 0.11 ----------------------------------------------------------------------------- Strongly delocalized structure accepted -------------------------------------------------------- Core 7.99831 ( 99.979% of 8) Valence Lewis 23.63809 ( 98.492% of 24) ================== ============================ Total Lewis 31.63640 ( 98.864% of 32) ----------------------------------------------------- Valence non-Lewis 0.30786 ( 0.962% of 32) Rydberg non-Lewis 0.05574 ( 0.174% of 32) ================== ============================ Total non-Lewis 0.36360 ( 1.136% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids ------------------------------------------------------------------------------- 1. (1.98839) BD ( 1) C 1- C 2 ( 51.09%) 0.7148* C 1 s( 26.14%)p 2.82( 73.68%)d 0.01( 0.18%) -0.0003 -0.5112 -0.0085 0.0025 0.8344 0.0173 -0.1824 -0.0055 -0.0841 0.0006 0.0133 0.0063 -0.0009 -0.0349 0.0180 ( 48.91%) 0.6994* C 2 s( 38.95%)p 1.56( 60.89%)d 0.00( 0.16%) 0.0002 -0.6233 0.0310 -0.0067 -0.7603 0.0081 0.1752 -0.0039 -0.0028 0.0014 0.0235 0.0042 0.0002 -0.0285 0.0140 2. (1.98847) BD ( 1) C 1- H 5 ( 61.83%) 0.7863* C 1 s( 23.95%)p 3.17( 75.89%)d 0.01( 0.16%) 0.0001 -0.4894 0.0024 -0.0011 -0.1744 -0.0128 0.7534 -0.0044 -0.4007 0.0048 0.0068 -0.0023 0.0294 0.0254 0.0070 ( 38.17%) 0.6178* H 5 s(100.00%) -1.0000 -0.0006 3. (1.98691) BD ( 1) C 1- H 6 ( 62.50%) 0.7906* C 1 s( 24.80%)p 3.03( 75.05%)d 0.01( 0.15%) -0.0001 0.4980 -0.0021 0.0007 0.4774 0.0077 0.6258 -0.0106 0.3616 -0.0060 0.0242 0.0134 0.0233 -0.0109 -0.0091 ( 37.50%) 0.6123* H 6 s(100.00%) 1.0000 -0.0001 4. (1.97523) BD ( 1) C 1- H 7 ( 62.61%) 0.7913* C 1 s( 25.11%)p 2.98( 74.74%)d 0.01( 0.15%) 0.0002 -0.5011 0.0012 -0.0006 -0.2061 -0.0125 0.0721 0.0010 0.8364 -0.0080 0.0019 0.0095 -0.0048 -0.0026 -0.0371 ( 37.39%) 0.6115* H 7 s(100.00%) -1.0000 -0.0001 5. (1.99814) BD ( 1) C 2- O 3 ( 33.77%) 0.5811* C 2 s( 33.18%)p 2.01( 66.54%)d 0.01( 0.28%) 0.0000 0.5752 0.0304 -0.0045 -0.2970 -0.0227 0.7554 0.0552 0.0534 -0.0111 -0.0341 -0.0002 -0.0014 -0.0362 -0.0189 ( 66.23%) 0.8138* O 3 s( 40.96%)p 1.43( 58.60%)d 0.01( 0.44%) 0.0000 0.6399 0.0107 -0.0022 0.2289 0.0017 -0.7042 -0.0103 0.1939 0.0009 -0.0330 0.0056 -0.0176 -0.0461 -0.0293 6. (1.99399) BD ( 2) C 2- O 3 ( 26.57%) 0.5154* C 2 s( 0.04%)p99.99( 99.40%)d12.71( 0.55%) 0.0000 -0.0168 -0.0120 0.0028 -0.0040 0.0106 -0.0577 -0.0189 0.9933 -0.0591 -0.0024 -0.0230 0.0703 0.0024 -0.0069 ( 73.43%) 0.8569* O 3 s( 0.97%)p99.99( 98.64%)d 0.41( 0.39%) 0.0000 -0.0982 0.0016 -0.0010 -0.0984 0.0004 0.1478 0.0017 0.9772 -0.0030 0.0093 0.0188 -0.0568 0.0083 0.0142 7. (1.99761) BD ( 1) C 2- O 4 ( 30.18%) 0.5493* C 2 s( 27.81%)p 2.58( 71.77%)d 0.02( 0.43%) -0.0001 0.5270 0.0164 -0.0098 -0.5728 -0.0263 -0.6220 -0.0324 -0.0300 -0.0019 0.0588 0.0038 0.0045 -0.0102 -0.0257 ( 69.82%) 0.8356* O 4 s( 36.87%)p 1.71( 62.91%)d 0.01( 0.23%) 0.0000 0.6072 -0.0041 -0.0030 0.4964 0.0040 0.6101 0.0010 0.1018 0.0001 0.0347 0.0039 0.0081 -0.0200 -0.0241 8. (1.98854) BD ( 1) O 4- H 8 ( 76.11%) 0.8724* O 4 s( 23.96%)p 3.16( 75.77%)d 0.01( 0.26%) 0.0002 -0.4894 -0.0102 -0.0055 0.8436 0.0192 -0.2085 0.0184 0.0421 0.0030 0.0410 -0.0014 0.0009 -0.0169 0.0260 ( 23.89%) 0.4888* H 8 s(100.00%) -1.0000 0.0078 9. (1.99934) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99945) CR ( 1) C 2 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99977) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99975) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.97744) LP ( 1) O 3 s( 58.04%)p 0.72( 41.89%)d 0.00( 0.07%) -0.0005 0.7618 -0.0058 0.0009 -0.2095 -0.0013 0.6112 0.0073 -0.0372 -0.0009 0.0142 -0.0008 0.0030 0.0197 0.0113 14. (1.89618) LP ( 2) O 3 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) -0.0001 0.0032 0.0017 0.0011 0.9442 -0.0063 0.3226 -0.0018 0.0466 0.0000 -0.0384 0.0055 -0.0007 0.0278 0.0004 15. (1.98010) LP ( 1) O 4 s( 38.83%)p 1.57( 61.09%)d 0.00( 0.09%) -0.0002 0.6231 -0.0014 -0.0017 0.1717 -0.0044 -0.7622 0.0017 0.0196 -0.0006 0.0095 0.0006 -0.0007 0.0244 0.0138 16. (1.86709) LP ( 2) O 4 s( 0.29%)p99.99( 99.56%)d 0.53( 0.15%) 0.0000 0.0538 -0.0026 0.0003 0.0903 -0.0020 0.0387 -0.0002 -0.9929 0.0098 0.0041 -0.0015 -0.0385 -0.0014 -0.0045 17. (0.00222) RY*( 1) C 1 s( 0.30%)p99.99( 99.08%)d 2.10( 0.62%) 0.0000 0.0010 0.0542 0.0043 -0.0041 -0.2716 -0.0120 -0.9549 -0.0045 -0.0714 0.0660 0.0362 -0.0078 -0.0139 -0.0175 18. (0.00080) RY*( 2) C 1 s( 25.61%)p 2.52( 64.49%)d 0.39( 9.91%) 0.0000 0.0046 0.5060 0.0023 0.0200 -0.6947 0.0020 0.2491 -0.0125 -0.3156 -0.1740 0.1894 -0.0845 -0.1463 -0.0662 19. (0.00036) RY*( 3) C 1 s( 2.66%)p28.40( 75.64%)d 8.14( 21.69%) 0.0000 0.0034 0.1629 -0.0098 0.0103 -0.3008 0.0017 0.0049 0.0169 0.8158 -0.1967 -0.3704 0.1269 -0.1235 0.0985 20. (0.00017) RY*( 4) C 1 s( 25.09%)p 1.02( 25.69%)d 1.96( 49.22%) 0.0000 -0.0035 0.4538 0.2119 -0.0331 0.4893 0.0210 -0.1087 -0.0070 0.0640 -0.1136 0.1787 -0.1369 -0.6530 0.0471 21. (0.00009) RY*( 5) C 1 s( 19.68%)p 0.03( 0.54%)d 4.05( 79.78%) 22. (0.00001) RY*( 6) C 1 s( 95.41%)p 0.01( 1.22%)d 0.04( 3.37%) 23. (0.00001) RY*( 7) C 1 s( 0.41%)p43.17( 17.89%)d99.99( 81.69%) 24. (0.00001) RY*( 8) C 1 s( 0.17%)p29.32( 4.87%)d99.99( 94.96%) 25. (0.00001) RY*( 9) C 1 s( 30.09%)p 0.32( 9.61%)d 2.00( 60.30%) 26. (0.00001) RY*(10) C 1 s( 0.59%)p 2.72( 1.60%)d99.99( 97.81%) 27. (0.02105) RY*( 1) C 2 s( 5.93%)p15.54( 92.17%)d 0.32( 1.90%) 0.0000 -0.0240 0.2387 0.0420 0.0040 -0.1615 -0.0724 0.9428 0.0199 -0.0340 -0.1137 -0.0098 -0.0618 -0.0458 0.0083 28. (0.01045) RY*( 2) C 2 s( 13.55%)p 3.23( 43.77%)d 3.15( 42.68%) 0.0000 -0.0243 0.3666 -0.0220 0.0633 -0.6404 0.0272 -0.1466 0.0067 -0.0375 0.5627 -0.0040 0.0373 -0.3222 -0.0703 29. (0.00453) RY*( 3) C 2 s( 0.74%)p10.13( 7.47%)d99.99( 91.79%) 0.0000 -0.0042 0.0749 0.0418 -0.0024 -0.0886 -0.0036 0.0002 -0.0757 -0.2473 -0.1786 0.1512 0.9258 0.0720 0.0303 30. (0.00305) RY*( 4) C 2 s( 18.01%)p 1.23( 22.08%)d 3.33( 59.90%) 0.0000 -0.0082 0.4035 0.1314 -0.0184 -0.4128 -0.0048 -0.2170 0.0147 -0.0523 -0.4210 0.0126 -0.2218 0.6103 0.0050 31. (0.00154) RY*( 5) C 2 s( 1.57%)p40.42( 63.59%)d22.15( 34.84%) 0.0000 -0.0014 -0.0807 0.0960 -0.0038 0.0579 0.0052 0.0022 -0.0545 -0.7934 0.1089 -0.5680 -0.1001 0.0561 0.0282 32. (0.00124) RY*( 6) C 2 s( 1.29%)p 4.15( 5.37%)d72.18( 93.34%) 0.0000 -0.0102 0.1121 -0.0159 0.0071 -0.1155 -0.0489 -0.1746 -0.0036 -0.0861 -0.6506 -0.0872 -0.0997 -0.7018 0.0040 33. (0.00035) RY*( 7) C 2 s( 59.09%)p 0.52( 30.99%)d 0.17( 9.92%) 0.0000 0.0084 0.6204 0.4538 0.0248 0.5436 -0.0027 -0.0762 -0.0007 -0.0897 0.1233 0.1781 -0.0333 -0.1031 -0.2013 34. (0.00018) RY*( 8) C 2 s( 79.58%)p 0.10( 7.78%)d 0.16( 12.64%) 0.0000 -0.0118 -0.4786 0.7527 -0.0199 -0.2681 0.0039 0.0348 0.0009 -0.0656 -0.0144 0.2519 -0.0702 -0.0596 -0.2328 35. (0.00000) RY*( 9) C 2 s( 10.42%)p 2.67( 27.85%)d 5.93( 61.73%) 36. (0.00001) RY*(10) C 2 s( 9.83%)p 0.03( 0.32%)d 9.14( 89.85%) 37. (0.00228) RY*( 1) O 3 s( 3.11%)p30.54( 94.99%)d 0.61( 1.90%) 0.0000 -0.0033 0.1484 0.0953 -0.0135 -0.9088 0.0081 -0.3465 -0.0008 0.0612 -0.1126 0.0234 -0.0133 -0.0340 -0.0664 38. (0.00032) RY*( 2) O 3 s( 6.67%)p13.46( 89.74%)d 0.54( 3.59%) 0.0000 -0.0009 0.2563 -0.0311 -0.0019 0.0409 0.0044 -0.1623 0.0014 -0.9324 -0.0072 0.1314 0.1310 -0.0374 0.0082 39. (0.00014) RY*( 3) O 3 s( 4.53%)p 7.28( 32.92%)d13.82( 62.55%) 0.0000 -0.0184 0.0865 0.1935 -0.0150 0.3133 0.0586 -0.4599 -0.0013 0.1260 -0.3036 0.0269 -0.0701 -0.5564 -0.4670 40. (0.00006) RY*( 4) O 3 s( 64.15%)p 0.40( 25.70%)d 0.16( 10.15%) 41. (0.00004) RY*( 5) O 3 s( 18.28%)p 1.16( 21.22%)d 3.31( 60.51%) 42. (0.00001) RY*( 6) O 3 s( 25.31%)p 0.49( 12.48%)d 2.46( 62.21%) 43. (0.00001) RY*( 7) O 3 s( 0.44%)p 6.04( 2.65%)d99.99( 96.91%) 44. (0.00000) RY*( 8) O 3 s( 0.26%)p 7.55( 1.95%)d99.99( 97.79%) 45. (0.00001) RY*( 9) O 3 s( 71.77%)p 0.20( 14.36%)d 0.19( 13.87%) 46. (0.00000) RY*(10) O 3 s( 5.53%)p 0.92( 5.08%)d16.15( 89.38%) 47. (0.00148) RY*( 1) O 4 s( 24.39%)p 2.98( 72.67%)d 0.12( 2.94%) 0.0000 0.0007 0.4887 -0.0708 0.0105 0.6133 0.0005 -0.4573 -0.0024 -0.3760 -0.0863 -0.0235 -0.0820 0.1207 -0.0110 48. (0.00089) RY*( 2) O 4 s( 1.86%)p50.52( 93.79%)d 2.35( 4.36%) 0.0000 -0.0011 0.1328 -0.0306 0.0070 0.1562 0.0015 -0.3573 0.0023 0.8864 -0.0668 0.0313 0.1517 0.1213 0.0201 49. (0.00036) RY*( 3) O 4 s( 47.35%)p 0.92( 43.64%)d 0.19( 9.01%) 0.0000 0.0084 0.6459 -0.2372 -0.0053 0.0684 -0.0045 0.6343 0.0001 0.1714 -0.1188 -0.0490 -0.0153 -0.2705 -0.0114 50. (0.00006) RY*( 4) O 4 s( 22.61%)p 2.85( 64.39%)d 0.58( 13.00%) 51. (0.00003) RY*( 5) O 4 s( 6.18%)p 0.05( 0.30%)d15.12( 93.51%) 52. (0.00000) RY*( 6) O 4 s( 5.57%)p 0.40( 2.21%)d16.55( 92.22%) 53. (0.00001) RY*( 7) O 4 s( 0.12%)p14.77( 1.70%)d99.99( 98.18%) 54. (0.00000) RY*( 8) O 4 s( 0.34%)p 9.73( 3.31%)d99.99( 96.35%) 55. (0.00001) RY*( 9) O 4 s( 0.01%)p 1.00( 16.34%)d 5.12( 83.65%) 56. (0.00001) RY*(10) O 4 s( 91.63%)p 0.03( 2.32%)d 0.07( 6.05%) 57. (0.00082) RY*( 1) H 5 s(100.00%) -0.0006 1.0000 58. (0.00058) RY*( 1) H 6 s(100.00%) 0.0001 1.0000 59. (0.00040) RY*( 1) H 7 s(100.00%) -0.0001 1.0000 60. (0.00214) RY*( 1) H 8 s(100.00%) 0.0078 1.0000 61. (0.04012) BD*( 1) C 1- C 2 ( 48.91%) 0.6994* C 1 s( 26.14%)p 2.82( 73.68%)d 0.01( 0.18%) 0.0003 0.5112 0.0085 -0.0025 -0.8344 -0.0173 0.1824 0.0055 0.0841 -0.0006 -0.0133 -0.0063 0.0009 0.0349 -0.0180 ( 51.09%) -0.7148* C 2 s( 38.95%)p 1.56( 60.89%)d 0.00( 0.16%) -0.0002 0.6233 -0.0310 0.0067 0.7603 -0.0081 -0.1752 0.0039 0.0028 -0.0014 -0.0235 -0.0042 -0.0002 0.0285 -0.0140 62. (0.00503) BD*( 1) C 1- H 5 ( 38.17%) 0.6178* C 1 s( 23.95%)p 3.17( 75.89%)d 0.01( 0.16%) -0.0001 0.4894 -0.0024 0.0011 0.1744 0.0128 -0.7534 0.0044 0.4007 -0.0048 -0.0068 0.0023 -0.0294 -0.0254 -0.0070 ( 61.83%) -0.7863* H 5 s(100.00%) 1.0000 0.0006 63. (0.00277) BD*( 1) C 1- H 6 ( 37.50%) 0.6123* C 1 s( 24.80%)p 3.03( 75.05%)d 0.01( 0.15%) 0.0001 -0.4980 0.0021 -0.0007 -0.4774 -0.0077 -0.6258 0.0106 -0.3616 0.0060 -0.0242 -0.0134 -0.0233 0.0109 0.0091 ( 62.50%) -0.7906* H 6 s(100.00%) -1.0000 0.0001 64. (0.00353) BD*( 1) C 1- H 7 ( 37.39%) 0.6115* C 1 s( 25.11%)p 2.98( 74.74%)d 0.01( 0.15%) -0.0002 0.5011 -0.0012 0.0006 0.2061 0.0125 -0.0721 -0.0010 -0.8364 0.0080 -0.0019 -0.0095 0.0048 0.0026 0.0371 ( 62.61%) -0.7913* H 7 s(100.00%) 1.0000 0.0001 65. (0.02085) BD*( 1) C 2- O 3 ( 66.23%) 0.8138* C 2 s( 33.18%)p 2.01( 66.54%)d 0.01( 0.28%) 0.0000 0.5752 0.0304 -0.0045 -0.2970 -0.0227 0.7554 0.0552 0.0534 -0.0111 -0.0341 -0.0002 -0.0014 -0.0362 -0.0189 ( 33.77%) -0.5811* O 3 s( 40.96%)p 1.43( 58.60%)d 0.01( 0.44%) 0.0000 0.6399 0.0107 -0.0022 0.2289 0.0017 -0.7042 -0.0103 0.1939 0.0009 -0.0330 0.0056 -0.0176 -0.0461 -0.0293 66. (0.15409) BD*( 2) C 2- O 3 ( 73.43%) 0.8569* C 2 s( 0.04%)p99.99( 99.40%)d12.71( 0.55%) 0.0000 -0.0168 -0.0120 0.0028 -0.0040 0.0106 -0.0577 -0.0189 0.9933 -0.0591 -0.0024 -0.0230 0.0703 0.0024 -0.0069 ( 26.57%) -0.5154* O 3 s( 0.97%)p99.99( 98.64%)d 0.41( 0.39%) 0.0000 -0.0982 0.0016 -0.0010 -0.0984 0.0004 0.1478 0.0017 0.9772 -0.0030 0.0093 0.0188 -0.0568 0.0083 0.0142 67. (0.07205) BD*( 1) C 2- O 4 ( 69.82%) 0.8356* C 2 s( 27.81%)p 2.58( 71.77%)d 0.02( 0.43%) -0.0001 0.5270 0.0164 -0.0098 -0.5728 -0.0263 -0.6220 -0.0324 -0.0300 -0.0019 0.0588 0.0038 0.0045 -0.0102 -0.0257 ( 30.18%) -0.5493* O 4 s( 36.87%)p 1.71( 62.91%)d 0.01( 0.23%) 0.0000 0.6072 -0.0041 -0.0030 0.4964 0.0040 0.6101 0.0010 0.1018 0.0001 0.0347 0.0039 0.0081 -0.0200 -0.0241 68. (0.00942) BD*( 1) O 4- H 8 ( 23.89%) 0.4888* O 4 s( 23.96%)p 3.16( 75.77%)d 0.01( 0.26%) -0.0002 0.4894 0.0102 0.0055 -0.8436 -0.0192 0.2085 -0.0184 -0.0421 -0.0030 -0.0410 0.0014 -0.0009 0.0169 -0.0260 ( 76.11%) -0.8724* H 8 s(100.00%) 1.0000 -0.0078 NHO DIRECTIONALITY AND BOND BENDING (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 1. BD ( 1) C 1- C 2 85.8 167.0 84.5 167.6 1.4 89.9 347.1 4.3 2. BD ( 1) C 1- H 5 62.2 282.1 62.8 284.0 1.8 -- -- -- 3. BD ( 1) C 1- H 6 65.1 52.8 65.6 51.8 1.1 -- -- -- 5. BD ( 1) C 2- O 3 95.4 109.0 87.3 111.5 8.5 75.6 287.9 9.1 6. BD ( 2) C 2- O 3 95.4 109.0 174.3 96.6 79.0 169.1 302.6 84.8 7. BD ( 1) C 2- O 4 94.7 231.3 92.1 227.6 4.6 82.7 50.8 2.7 8. BD ( 1) O 4- H 8 92.6 161.8 92.9 167.3 5.5 -- -- -- 13. LP ( 1) O 3 -- -- 93.3 108.8 -- -- -- -- 14. LP ( 2) O 3 -- -- 92.7 199.2 -- -- -- -- 15. LP ( 1) O 4 -- -- 91.4 102.4 -- -- -- -- 16. LP ( 2) O 4 -- -- 5.7 201.8 -- -- -- -- 66. BD*( 2) C 2- O 3 95.4 109.0 174.3 96.6 79.0 169.1 302.6 84.8 NBOs in the AO basis: AO 1 2 3 4 5 6 7 8 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (s) 0.0364 0.0407 -0.0424 0.0428 0.0056 -0.0009 0.0052 0.0018 2. C 1 (s) -0.1978 -0.1875 0.1959 -0.1992 -0.0159 0.0054 -0.0130 0.0084 3. C 1 (px) 0.3416 -0.0825 0.2154 -0.0920 0.0327 -0.0085 0.0384 0.0052 4. C 1 (py) -0.0733 0.3358 0.2789 0.0315 -0.0309 0.0078 0.0174 0.0224 5. C 1 (pz) -0.0302 -0.1764 0.1598 0.3716 -0.0036 -0.0428 0.0018 0.0069 6. C 1 (s) -0.2149 -0.1669 0.1735 -0.1783 -0.0333 -0.0020 -0.0224 -0.0511 7. C 1 (px) 0.1782 -0.0437 0.1168 -0.0453 0.0514 -0.0064 0.0295 0.0170 8. C 1 (py) -0.0338 0.1703 0.1440 0.0198 0.0243 -0.0074 -0.0455 0.0014 9. C 1 (pz) -0.0337 -0.0955 0.0905 0.2095 -0.0163 -0.0190 -0.0112 -0.0146 10. C 1 (d1) -0.0306 0.0106 0.0012 0.0080 -0.0020 -0.0007 0.0021 0.0003 11. C 1 (d4) 0.0079 -0.0273 0.0175 0.0074 -0.0029 0.0021 -0.0054 0.0006 12. C 1 (d6) 0.0064 -0.0022 0.0010 -0.0362 -0.0045 0.0012 -0.0042 0.0011 13. C 1 (d2) 0.0083 0.0058 0.0208 0.0004 -0.0026 0.0006 0.0010 -0.0003 14. C 1 (d3) 0.0046 -0.0027 0.0107 0.0077 -0.0003 -0.0018 -0.0008 0.0003 15. C 1 (d5) -0.0007 0.0217 0.0168 -0.0038 0.0009 -0.0004 -0.0012 -0.0008 16. C 2 (s) 0.0555 -0.0065 0.0071 -0.0075 -0.0447 0.0009 -0.0331 -0.0098 17. C 2 (s) -0.2694 0.0234 -0.0277 0.0356 0.2293 -0.0193 0.1718 -0.0023 18. C 2 (px) -0.3698 0.0312 -0.0565 0.0395 -0.1170 0.0020 -0.2129 -0.0820 19. C 2 (py) 0.0830 -0.0593 -0.0399 -0.0116 0.3211 -0.0267 -0.2396 0.0000 20. C 2 (pz) -0.0016 0.0236 -0.0210 -0.0520 0.0143 0.3065 -0.0121 -0.0044 21. C 2 (s) -0.1906 -0.0050 0.0090 -0.0134 0.0613 0.0419 0.0287 0.0224 22. C 2 (px) 0.0073 0.0447 -0.0388 0.0524 0.0144 -0.0116 0.0226 0.0054 23. C 2 (py) -0.0177 -0.0006 0.0206 -0.0143 -0.0298 0.0329 0.0397 -0.0720 24. C 2 (pz) 0.0000 0.0066 -0.0067 -0.0202 0.0224 0.1531 0.0045 -0.0005 25. C 2 (d1) -0.0218 -0.0056 0.0062 -0.0056 -0.0196 0.0069 -0.0015 0.0010 26. C 2 (d4) 0.0205 0.0009 -0.0014 0.0006 0.0263 0.0035 0.0153 0.0024 27. C 2 (d6) 0.0081 0.0031 -0.0025 0.0031 -0.0180 -0.0007 -0.0163 0.0077 28. C 2 (d2) 0.0204 0.0027 -0.0016 0.0020 -0.0252 -0.0009 0.0408 -0.0080 29. C 2 (d3) 0.0021 -0.0002 -0.0003 0.0021 0.0002 -0.0113 0.0021 -0.0019 30. C 2 (d5) 0.0005 -0.0008 -0.0007 -0.0003 -0.0022 0.0363 0.0033 -0.0004 31. O 3 (s) -0.0129 0.0004 0.0023 -0.0012 -0.0536 0.0106 0.0059 -0.0047 32. O 3 (s) 0.0147 0.0192 -0.0013 0.0094 0.2906 -0.0462 -0.0117 -0.0149 33. O 3 (px) 0.0414 -0.0111 0.0045 -0.0080 0.1075 -0.0530 0.0115 0.0073 34. O 3 (py) -0.0245 -0.0104 0.0017 -0.0052 -0.3346 0.0798 0.0239 0.0052 35. O 3 (pz) 0.0019 0.0002 0.0019 0.0068 0.0935 0.5114 -0.0006 -0.0005 36. O 3 (s) 0.1182 -0.0224 -0.0335 0.0128 0.2120 -0.0682 -0.0318 0.0894 37. O 3 (px) 0.0088 -0.0082 -0.0046 -0.0053 0.0563 -0.0402 -0.0102 -0.0045 38. O 3 (py) -0.0547 -0.0051 0.0048 -0.0067 -0.1788 0.0576 0.0187 -0.0208 39. O 3 (pz) 0.0074 0.0009 -0.0038 -0.0019 0.0646 0.3822 -0.0042 0.0032 40. O 3 (d1) -0.0161 0.0061 0.0033 0.0004 -0.0061 -0.0001 -0.0047 -0.0155 41. O 3 (d4) -0.0097 0.0075 0.0039 0.0011 0.0259 -0.0079 0.0105 -0.0110 42. O 3 (d6) -0.0088 0.0054 0.0029 0.0001 -0.0062 0.0087 0.0001 -0.0128 43. O 3 (d2) 0.0110 -0.0005 0.0014 -0.0005 -0.0125 0.0053 0.0053 0.0017 44. O 3 (d3) -0.0015 0.0000 -0.0002 0.0001 0.0029 0.0124 -0.0012 -0.0006 45. O 3 (d5) -0.0003 -0.0007 0.0004 0.0011 -0.0092 -0.0384 -0.0002 -0.0004 46. O 4 (s) -0.0081 -0.0017 -0.0002 -0.0008 0.0048 -0.0007 -0.0615 0.0483 47. O 4 (s) 0.0132 0.0000 -0.0116 0.0046 -0.0119 0.0039 0.2816 -0.2344 48. O 4 (px) 0.0546 0.0017 0.0059 -0.0024 -0.0006 0.0034 0.2468 0.4476 49. O 4 (py) 0.0068 0.0001 -0.0135 0.0059 -0.0250 0.0048 0.3095 -0.1190 50. O 4 (pz) 0.0022 -0.0014 -0.0006 0.0048 -0.0045 -0.0349 0.0512 0.0221 51. O 4 (s) 0.0559 0.0266 0.0161 0.0106 -0.0269 0.0021 0.2790 -0.1610 52. O 4 (px) 0.0209 0.0061 0.0070 -0.0028 -0.0153 0.0044 0.1511 0.2681 53. O 4 (py) 0.0394 0.0034 -0.0049 0.0073 -0.0137 0.0003 0.2032 -0.0767 54. O 4 (pz) 0.0049 0.0043 -0.0003 -0.0028 -0.0064 -0.0228 0.0370 0.0116 55. O 4 (d1) -0.0105 -0.0014 -0.0037 0.0006 -0.0014 -0.0003 -0.0048 -0.0352 56. O 4 (d4) -0.0044 -0.0029 -0.0035 0.0000 0.0074 -0.0003 0.0238 -0.0064 57. O 4 (d6) -0.0019 -0.0021 -0.0028 -0.0004 -0.0012 0.0015 -0.0062 0.0025 58. O 4 (d2) -0.0102 0.0008 -0.0005 0.0005 0.0017 -0.0009 0.0159 0.0356 59. O 4 (d3) -0.0013 0.0003 -0.0001 -0.0001 0.0001 0.0028 0.0015 -0.0007 60. O 4 (d5) -0.0005 0.0003 -0.0003 -0.0008 0.0006 0.0022 0.0048 0.0016 61. H 5 (s) 0.0316 -0.3222 -0.0328 0.0305 0.0016 0.0021 -0.0117 -0.0003 62. H 5 (s) 0.0430 -0.2187 -0.0424 0.0398 0.0086 -0.0001 -0.0143 0.0028 63. H 6 (s) 0.0296 0.0325 0.3216 0.0298 -0.0118 0.0008 0.0015 0.0044 64. H 6 (s) 0.0397 0.0418 0.2045 0.0370 -0.0131 0.0026 0.0078 0.0118 65. H 7 (s) 0.0260 0.0306 -0.0309 -0.3205 -0.0055 0.0025 -0.0054 0.0019 66. H 7 (s) 0.0282 0.0411 -0.0407 -0.2002 -0.0105 0.0010 -0.0094 -0.0063 67. H 8 (s) 0.0106 0.0035 -0.0064 0.0033 -0.0095 0.0016 -0.0263 -0.2962 68. H 8 (s) 0.0207 0.0014 0.0027 0.0005 0.0027 -0.0013 -0.0311 -0.0731 AO 9 10 11 12 13 14 15 16 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (s) 1.0105 0.0037 -0.0002 -0.0002 0.0004 0.0034 0.0022 0.0007 2. C 1 (s) -0.0176 -0.0016 -0.0002 0.0000 -0.0021 0.0154 0.0035 -0.0007 3. C 1 (px) -0.0021 0.0156 0.0006 -0.0005 0.0148 -0.0026 0.0075 0.0022 4. C 1 (py) 0.0005 -0.0039 0.0025 -0.0025 0.0185 -0.0093 -0.0054 0.0054 5. C 1 (pz) 0.0002 -0.0010 -0.0005 -0.0004 -0.0035 0.0084 0.0034 -0.0093 6. C 1 (s) -0.0044 -0.0316 -0.0048 -0.0039 -0.0519 -0.0273 -0.0223 0.0003 7. C 1 (px) -0.0082 0.0309 0.0026 -0.0001 0.0341 0.0126 0.0151 0.0021 8. C 1 (py) 0.0019 -0.0075 0.0055 -0.0062 0.0268 -0.0198 -0.0085 -0.0070 9. C 1 (pz) 0.0012 -0.0022 -0.0012 -0.0009 -0.0056 -0.0043 -0.0042 0.0005 10. C 1 (d1) -0.0026 -0.0012 -0.0001 0.0001 -0.0015 0.0013 0.0000 -0.0001 11. C 1 (d4) -0.0032 -0.0005 -0.0001 -0.0003 -0.0011 0.0023 0.0002 -0.0001 12. C 1 (d6) -0.0033 -0.0004 -0.0001 0.0000 -0.0006 0.0028 0.0006 -0.0002 13. C 1 (d2) -0.0002 0.0001 -0.0003 0.0002 -0.0013 0.0009 -0.0002 0.0006 14. C 1 (d3) -0.0001 0.0001 0.0001 0.0000 0.0003 0.0004 0.0003 -0.0008 15. C 1 (d5) 0.0000 0.0000 0.0001 -0.0002 0.0004 -0.0003 0.0000 0.0000 16. C 2 (s) 0.0016 1.0117 0.0019 0.0014 0.0162 -0.0002 0.0105 0.0014 17. C 2 (s) 0.0056 -0.0277 0.0001 0.0011 0.0078 -0.0151 -0.0084 -0.0083 18. C 2 (px) -0.0128 0.0016 0.0030 0.0053 0.0331 -0.1076 0.0007 -0.0009 19. C 2 (py) 0.0030 0.0009 -0.0086 0.0064 -0.0876 -0.0371 0.0880 0.0039 20. C 2 (pz) 0.0009 -0.0013 0.0008 0.0006 0.0049 -0.0049 -0.0003 0.0754 21. C 2 (s) -0.0177 0.0077 -0.0069 -0.0064 -0.0920 0.0225 -0.0281 -0.0066 22. C 2 (px) -0.0367 0.0146 0.0088 0.0154 0.0929 -0.0528 0.0508 0.0092 23. C 2 (py) 0.0086 -0.0015 -0.0222 0.0177 -0.2241 -0.0250 0.1083 0.0218 24. C 2 (pz) 0.0021 -0.0043 0.0021 0.0017 0.0168 -0.0036 0.0046 0.0784 25. C 2 (d1) -0.0038 0.0043 -0.0011 -0.0013 -0.0191 0.0063 -0.0023 -0.0020 26. C 2 (d4) -0.0032 0.0045 -0.0021 -0.0015 -0.0091 -0.0023 -0.0073 -0.0025 27. C 2 (d6) -0.0028 0.0037 -0.0006 -0.0004 -0.0192 0.0026 -0.0084 -0.0024 28. C 2 (d2) 0.0002 0.0000 0.0005 -0.0006 -0.0044 -0.0062 0.0042 -0.0001 29. C 2 (d3) 0.0001 0.0000 -0.0001 -0.0002 0.0002 -0.0001 0.0006 -0.0025 30. C 2 (d5) 0.0000 0.0000 0.0002 -0.0001 -0.0012 -0.0003 0.0006 -0.0024 31. O 3 (s) 0.0002 0.0039 1.0133 0.0001 -0.1022 -0.0003 -0.0001 0.0007 32. O 3 (s) -0.0019 -0.0098 -0.0370 -0.0012 0.4355 0.0050 -0.0281 0.0032 33. O 3 (px) 0.0049 -0.0082 0.0007 -0.0024 -0.1278 0.6475 -0.0224 0.0016 34. O 3 (py) 0.0012 0.0218 -0.0019 -0.0011 0.3747 0.2212 -0.0050 -0.0017 35. O 3 (pz) -0.0007 -0.0018 0.0003 -0.0004 -0.0206 0.0323 -0.0047 -0.0147 36. O 3 (s) -0.0059 -0.0101 -0.0387 -0.0033 0.6401 -0.0059 0.0071 -0.0130 37. O 3 (px) 0.0065 -0.0088 0.0023 -0.0048 -0.0799 0.4834 -0.0221 -0.0027 38. O 3 (py) 0.0023 0.0208 -0.0073 -0.0018 0.2229 0.1658 -0.0095 0.0011 39. O 3 (pz) -0.0009 -0.0014 0.0009 -0.0009 -0.0087 0.0236 -0.0030 -0.0061 40. O 3 (d1) 0.0005 -0.0007 -0.0068 -0.0001 -0.0007 0.0246 -0.0062 0.0017 41. O 3 (d4) 0.0005 -0.0001 -0.0053 0.0005 -0.0362 -0.0217 -0.0068 0.0023 42. O 3 (d6) 0.0005 -0.0008 -0.0069 0.0002 -0.0007 0.0018 -0.0047 0.0023 43. O 3 (d2) -0.0003 -0.0001 -0.0006 0.0002 0.0151 -0.0373 -0.0008 0.0005 44. O 3 (d3) 0.0001 0.0000 0.0001 -0.0001 -0.0009 0.0052 -0.0002 0.0008 45. O 3 (d5) 0.0000 -0.0001 -0.0002 0.0000 0.0032 -0.0009 -0.0002 -0.0009 46. O 4 (s) 0.0000 0.0022 0.0000 1.0112 0.0010 0.0002 -0.0899 -0.0086 47. O 4 (s) -0.0008 -0.0043 -0.0010 -0.0294 -0.0083 -0.0337 0.3636 0.0303 48. O 4 (px) 0.0038 -0.0112 -0.0017 0.0007 -0.0207 -0.0102 0.1236 0.0619 49. O 4 (py) -0.0025 -0.0127 0.0019 0.0017 0.0159 -0.0033 -0.4843 0.0310 50. O 4 (pz) -0.0005 -0.0011 -0.0004 0.0001 -0.0036 -0.0039 0.0157 -0.6617 51. O 4 (s) -0.0024 -0.0053 -0.0026 -0.0305 -0.0238 0.0234 0.4396 0.0557 52. O 4 (px) 0.0040 -0.0126 -0.0035 0.0031 -0.0302 -0.0039 0.0960 0.0535 53. O 4 (py) -0.0038 -0.0126 0.0032 0.0070 0.0176 0.0125 -0.3466 0.0282 54. O 4 (pz) -0.0007 -0.0009 -0.0008 0.0007 -0.0058 -0.0003 0.0130 -0.5143 55. O 4 (d1) 0.0003 -0.0006 0.0000 -0.0064 -0.0006 -0.0076 0.0168 0.0012 56. O 4 (d4) 0.0000 -0.0006 0.0004 -0.0064 0.0015 -0.0073 -0.0271 0.0035 57. O 4 (d6) 0.0001 -0.0003 0.0000 -0.0074 0.0017 -0.0075 0.0139 -0.0050 58. O 4 (d2) 0.0002 -0.0003 0.0000 0.0006 -0.0001 0.0010 0.0082 0.0046 59. O 4 (d3) 0.0000 -0.0001 -0.0001 0.0001 -0.0006 0.0002 0.0006 -0.0012 60. O 4 (d5) 0.0000 0.0000 0.0000 0.0001 0.0001 0.0005 -0.0008 -0.0384 61. H 5 (s) -0.0084 0.0007 0.0008 -0.0003 0.0007 -0.0016 -0.0057 0.0020 62. H 5 (s) -0.0152 -0.0003 0.0009 -0.0006 -0.0016 0.0002 -0.0018 -0.0046 63. H 6 (s) -0.0083 0.0008 -0.0003 0.0007 -0.0041 -0.0007 -0.0029 -0.0025 64. H 6 (s) -0.0152 -0.0002 -0.0006 0.0008 -0.0056 0.0039 -0.0020 0.0000 65. H 7 (s) -0.0081 0.0006 -0.0001 -0.0001 -0.0015 0.0030 0.0001 0.0001 66. H 7 (s) -0.0148 -0.0010 0.0000 0.0001 0.0008 -0.0012 -0.0019 0.0013 67. H 8 (s) -0.0009 -0.0017 -0.0003 -0.0031 -0.0063 0.0010 -0.0490 -0.0036 68. H 8 (s) -0.0018 -0.0017 0.0003 -0.0016 -0.0037 0.0045 -0.0275 -0.0024 AO 17 18 19 20 21 22 23 24 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (s) 0.0159 0.1318 0.0412 0.2073 0.1741 0.4210 0.0211 0.0173 2. C 1 (s) 0.0882 0.9428 0.3489 0.1170 0.2593 -3.3700 0.0152 0.1239 3. C 1 (px) -0.2416 -0.5506 -0.2275 0.5000 0.0836 -0.1947 0.0401 -0.0475 4. C 1 (py) -0.8779 0.1983 -0.0128 -0.1204 0.0504 0.0363 -0.0136 0.0627 5. C 1 (pz) -0.0675 -0.2871 0.7388 0.0660 -0.0244 0.0106 -0.4226 0.1787 6. C 1 (s) -0.4622 -4.3472 -1.5982 -3.8434 -3.5877 -0.5350 -0.3183 -0.6300 7. C 1 (px) 0.7692 2.0801 0.9033 -0.3672 0.5157 0.0423 -0.1512 0.3255 8. C 1 (py) 2.4787 -0.7197 0.0057 0.0509 -0.0114 -0.0309 -0.1474 -0.7995 9. C 1 (pz) 0.1901 0.7629 -2.0771 -0.1033 -0.0717 -0.0384 1.0652 -0.3867 10. C 1 (d1) 0.0195 0.0710 -0.1441 -0.1134 0.4582 1.9629 -0.0874 -0.0046 11. C 1 (d4) 0.0631 0.4195 0.0839 1.2077 0.2519 1.5798 0.1991 0.0141 12. C 1 (d6) 0.0086 0.1424 0.2006 0.6503 0.6598 1.7092 0.0854 0.0225 13. C 1 (d2) 0.0718 -0.1760 -0.2203 -0.1131 0.8204 -0.1373 -0.0932 0.5795 14. C 1 (d3) 0.0480 0.2091 -0.3962 0.2069 -0.0754 -0.0240 -0.9426 -0.0505 15. C 1 (d5) 0.0202 -0.1083 0.1314 -0.1735 0.5825 -0.0600 -0.1077 -0.8773 16. C 2 (s) 0.0013 0.0273 0.0136 -0.0114 0.0062 -0.0238 0.0003 0.0095 17. C 2 (s) -0.0492 -0.5400 -0.2515 -0.1420 -0.2460 0.2227 -0.0259 -0.1135 18. C 2 (px) 0.0099 0.0711 0.0245 0.1815 0.1185 -0.1557 -0.0071 0.0782 19. C 2 (py) -0.0624 -0.0058 -0.0133 -0.0548 0.0244 0.0194 -0.0097 0.0023 20. C 2 (pz) -0.0042 -0.0158 0.0157 -0.0054 -0.0210 0.0222 -0.0488 0.0081 21. C 2 (s) 0.1660 1.9903 0.8850 0.8365 1.1150 -0.2160 0.0985 0.5568 22. C 2 (px) -0.0648 1.7484 0.8281 0.6162 1.0535 0.0314 -0.1604 0.5978 23. C 2 (py) -1.0709 -0.4456 -0.5064 -0.4569 0.2461 0.0051 0.0925 0.9171 24. C 2 (pz) -0.0558 -0.3062 0.4369 0.0127 -0.0945 0.0607 -0.5177 0.0820 25. C 2 (d1) 0.0308 0.2833 0.1183 0.1435 0.1728 -0.4286 -0.0131 0.1562 26. C 2 (d4) 0.0186 0.3035 0.1474 0.0682 0.0995 -0.1633 0.0132 0.0434 27. C 2 (d6) 0.0180 0.2777 0.1250 0.0296 0.1212 -0.1005 0.0229 0.0663 28. C 2 (d2) 0.0030 -0.0214 -0.0201 -0.0679 0.0532 0.0824 -0.0017 0.0396 29. C 2 (d3) 0.0022 0.0119 -0.0328 0.0041 -0.0343 0.0228 -0.0881 0.0030 30. C 2 (d5) 0.0017 -0.0001 0.0125 0.0080 -0.0181 -0.0046 0.0270 0.0030 31. O 3 (s) -0.0229 -0.0363 -0.0246 -0.0154 0.0139 -0.0133 0.0087 0.0407 32. O 3 (s) 0.1010 -0.1028 -0.0170 -0.0553 0.0010 -0.0690 -0.0037 0.0622 33. O 3 (px) 0.0030 -0.0206 -0.0180 -0.0166 -0.0169 0.0031 -0.0010 -0.0096 34. O 3 (py) -0.0243 0.0356 0.0018 0.0113 0.0101 -0.0061 0.0043 -0.0029 35. O 3 (pz) 0.0153 0.0087 -0.0370 -0.0062 0.0030 0.0042 0.0073 -0.0035 36. O 3 (s) 0.4628 0.5865 0.4543 0.3579 -0.2720 0.3098 -0.1812 -0.8493 37. O 3 (px) -0.0038 -0.0942 -0.0661 -0.0450 -0.2097 0.0513 0.0339 -0.1945 38. O 3 (py) -0.0551 -0.1318 -0.0977 -0.0613 0.0089 -0.1548 0.0625 0.1278 39. O 3 (pz) 0.0693 0.0561 -0.0409 0.0115 0.0062 -0.0050 0.1275 -0.0691 40. O 3 (d1) -0.0420 -0.0811 -0.0540 -0.0305 0.0116 -0.0396 0.0281 0.0945 41. O 3 (d4) -0.0423 -0.0824 -0.0573 -0.0606 0.0623 0.0255 0.0182 0.1274 42. O 3 (d6) -0.0275 -0.1030 -0.0603 -0.0541 0.0277 -0.0675 0.0161 0.1020 43. O 3 (d2) 0.0043 0.0133 0.0098 0.0004 0.0347 -0.0052 -0.0023 0.0253 44. O 3 (d3) 0.0035 -0.0113 0.0051 -0.0058 -0.0042 -0.0069 0.0080 -0.0112 45. O 3 (d5) -0.0033 -0.0089 0.0062 -0.0003 -0.0114 -0.0115 -0.0109 0.0040 46. O 4 (s) 0.0128 -0.0092 0.0045 0.0135 -0.0212 -0.0137 0.0047 -0.0290 47. O 4 (s) -0.1022 -0.0239 0.0118 0.0078 -0.0627 -0.0720 0.0014 -0.0442 48. O 4 (px) -0.0051 0.0053 -0.0037 -0.0247 -0.0165 -0.0065 0.0001 0.0037 49. O 4 (py) -0.0375 -0.0189 0.0010 0.0002 -0.0062 -0.0082 -0.0051 -0.0031 50. O 4 (pz) -0.0082 0.0121 -0.0252 0.0001 -0.0058 0.0020 0.0051 -0.0094 51. O 4 (s) -0.3201 0.1125 -0.1246 -0.2588 0.4561 0.2894 -0.0939 0.6889 52. O 4 (px) 0.0131 0.0101 -0.0938 -0.1365 0.1259 0.0819 -0.0044 0.1459 53. O 4 (py) -0.0771 0.1079 0.0558 0.0185 0.1134 0.1083 -0.0556 0.1231 54. O 4 (pz) -0.0526 0.0432 -0.0637 -0.0210 0.0479 -0.0075 0.1175 0.0337 55. O 4 (d1) 0.0167 -0.0318 -0.0033 0.0125 -0.0348 -0.0182 0.0061 -0.0539 56. O 4 (d4) 0.0125 0.0069 0.0306 0.0428 -0.0566 -0.0060 0.0087 -0.0860 57. O 4 (d6) 0.0045 -0.0252 0.0080 0.0190 -0.0636 -0.0651 0.0112 -0.0628 58. O 4 (d2) -0.0010 -0.0106 -0.0101 -0.0116 -0.0022 0.0199 -0.0022 0.0002 59. O 4 (d3) -0.0051 -0.0066 -0.0001 -0.0062 -0.0017 -0.0031 0.0119 0.0059 60. O 4 (d5) 0.0011 0.0098 -0.0029 0.0058 0.0011 0.0078 0.0101 0.0012 61. H 5 (s) 0.2873 -0.0539 0.2142 -0.0850 0.4660 -0.1874 -0.0945 -0.2283 62. H 5 (s) 0.9719 0.0153 0.6131 0.7473 0.5761 0.1321 -0.2110 -0.1265 63. H 6 (s) -0.3148 0.1386 0.2416 0.1631 -0.1908 -0.1331 0.1727 0.1569 64. H 6 (s) -1.0163 0.2245 0.4331 0.7988 0.4774 0.1410 -0.0668 0.2935 65. H 7 (s) 0.0680 0.3340 -0.3272 0.1946 0.0235 -0.2093 -0.0117 0.0219 66. H 7 (s) 0.1719 0.7553 -0.8598 0.6587 0.5115 0.1368 0.5803 -0.1802 67. H 8 (s) 0.0170 0.0636 0.0158 -0.0106 0.0254 -0.0238 0.0057 0.0006 68. H 8 (s) -0.0011 0.1602 0.0566 0.0361 0.1110 -0.0026 -0.0176 0.0702 AO 25 26 27 28 29 30 31 32 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (s) 0.0836 0.0126 -0.0064 -0.0266 0.0018 0.0121 0.0119 -0.0148 2. C 1 (s) 0.9025 -0.0410 -0.0200 -0.0149 -0.0139 -0.0745 0.0682 0.0288 3. C 1 (px) 0.2404 0.0083 0.0573 -0.0931 0.0344 0.1764 0.0083 -0.1012 4. C 1 (py) -0.0702 0.0160 0.1257 -0.0447 0.0028 -0.0821 -0.0086 0.0522 5. C 1 (pz) 0.0374 0.1027 -0.0116 0.0018 -0.0137 -0.0369 -0.0451 0.0044 6. C 1 (s) -3.0642 -0.0181 -0.4253 -0.2806 -0.1159 -0.5669 -0.4541 0.2295 7. C 1 (px) -0.9741 -0.4443 0.3007 -0.0322 0.0564 0.1618 0.1855 -0.1749 8. C 1 (py) 0.1112 0.1657 0.6813 -0.2438 0.0747 -0.3274 -0.0760 -0.0698 9. C 1 (pz) -0.2918 0.2838 -0.0904 -0.1204 -0.1554 -0.0842 -0.2532 -0.0259 10. C 1 (d1) 0.8929 0.6598 -0.0151 0.1102 -0.0383 -0.1393 -0.0043 0.0318 11. C 1 (d4) -0.5170 0.6116 0.0003 -0.0776 0.0188 0.0414 0.0064 0.0111 12. C 1 (d6) 0.1374 -1.0419 -0.0124 -0.0509 0.0079 0.0374 0.0127 -0.0189 13. C 1 (d2) -0.3764 0.1027 -0.0302 -0.0037 -0.0216 0.0525 0.0260 -0.1082 14. C 1 (d3) -0.0834 -0.0141 0.0045 -0.0196 -0.0042 0.0304 -0.0524 -0.0132 15. C 1 (d5) -0.1949 0.0999 0.0163 -0.0054 -0.0159 -0.0071 0.0129 0.0167 16. C 2 (s) 0.0007 0.0057 -0.0394 -0.0102 -0.0289 -0.1027 -0.0394 0.0149 17. C 2 (s) -0.0168 0.0532 0.6458 0.8078 0.2771 1.1575 0.0057 0.4254 18. C 2 (px) -0.1523 -0.1419 -0.1381 -0.5890 -0.0515 -0.2402 0.0640 -0.1532 19. C 2 (py) 0.0277 0.0324 0.8590 -0.2156 -0.0266 -0.1490 -0.0393 0.2382 20. C 2 (pz) 0.0167 0.0300 -0.0208 -0.0349 -0.2450 -0.0261 -0.7551 -0.0995 21. C 2 (s) -0.2968 -0.3357 -0.4494 -0.9411 -0.1751 -0.7405 0.5903 -0.4575 22. C 2 (px) 0.2964 -0.3201 0.5535 1.5376 0.2653 1.4307 0.2541 0.2381 23. C 2 (py) 0.0599 0.0633 -2.5389 0.1361 -0.1594 0.8409 -0.0743 1.0981 24. C 2 (pz) 0.1696 -0.0966 0.1028 0.1596 0.4520 0.1136 1.2603 0.1800 25. C 2 (d1) -0.2065 -0.1651 -0.2166 -0.4145 -0.0462 0.2726 -0.1023 -0.8044 26. C 2 (d4) -0.0068 -0.0456 -0.1073 0.3970 -0.2554 -1.2187 -0.2523 0.8453 27. C 2 (d6) 0.0160 0.0118 -0.1518 -0.1540 -0.0954 -0.3847 -0.1338 -0.0297 28. C 2 (d2) 0.0667 0.0470 -0.1596 0.7842 -0.2274 -0.6062 0.1429 -0.8815 29. C 2 (d3) 0.0258 0.0066 -0.0119 -0.0040 0.1541 0.0044 -0.6266 -0.0941 30. C 2 (d5) -0.0023 -0.0057 -0.0742 0.0525 1.0998 -0.2674 -0.1104 -0.1435 31. O 3 (s) -0.0140 0.0058 -0.0807 -0.0342 -0.0162 -0.0046 -0.0024 0.0471 32. O 3 (s) -0.0321 0.0262 0.2557 0.0569 0.0603 0.1541 0.0696 -0.2706 33. O 3 (px) -0.0190 0.0032 0.0060 -0.1717 0.0247 0.0247 0.0305 -0.1390 34. O 3 (py) -0.0006 -0.0125 0.0833 -0.0884 -0.0629 -0.1361 -0.0767 0.3315 35. O 3 (pz) 0.0019 -0.0045 0.0054 -0.0102 -0.0811 0.0133 -0.0988 -0.0514 36. O 3 (s) 0.2439 -0.1167 1.3486 0.5887 0.2786 -0.0493 0.0180 -0.8537 37. O 3 (px) -0.0279 0.0249 0.0639 -0.3849 0.0695 -0.0558 -0.0619 -0.2213 38. O 3 (py) -0.1299 0.0235 -0.0261 -0.2439 -0.0954 -0.0828 -0.0734 0.3411 39. O 3 (pz) -0.0388 0.0279 0.0628 -0.0304 -0.3119 0.0494 -0.2255 -0.0990 40. O 3 (d1) -0.0483 0.0184 -0.0789 -0.1901 0.0295 0.1372 -0.0275 0.1538 41. O 3 (d4) 0.0008 0.0283 -0.2185 0.0541 0.0089 -0.0431 0.0929 -0.2327 42. O 3 (d6) -0.0492 0.0191 -0.0752 -0.0462 -0.0896 0.0289 -0.0144 0.1328 43. O 3 (d2) 0.0044 -0.0030 0.0401 0.1929 -0.0989 -0.2193 0.0129 0.1641 44. O 3 (d3) -0.0054 0.0000 0.0056 -0.0351 -0.1121 0.0593 0.0330 -0.0102 45. O 3 (d5) 0.0012 -0.0122 -0.0003 0.0089 0.2425 -0.0752 0.0241 0.0588 46. O 4 (s) -0.0152 0.0019 0.0221 -0.0129 -0.0025 -0.0474 0.0016 -0.0510 47. O 4 (s) -0.0472 0.0131 -0.1346 0.1125 0.0518 0.2539 0.0000 0.0733 48. O 4 (px) -0.0076 0.0104 -0.0823 -0.0645 0.0213 0.1602 0.0103 0.0868 49. O 4 (py) -0.0049 0.0066 0.1107 -0.0591 0.0322 0.1672 0.0066 0.1178 50. O 4 (pz) 0.0006 -0.0042 -0.0171 -0.0070 0.0006 0.0095 -0.1031 0.0025 51. O 4 (s) 0.3290 -0.0514 -0.4650 0.2962 0.0004 0.7778 -0.0251 0.9422 52. O 4 (px) 0.0509 -0.0117 -0.2833 -0.2637 0.0020 0.5252 -0.0018 0.0860 53. O 4 (py) 0.1379 -0.0313 0.2163 0.0272 0.0477 0.2837 0.0391 0.3380 54. O 4 (pz) -0.0265 0.0200 -0.0680 -0.0284 0.1286 0.0334 -0.3052 -0.0111 55. O 4 (d1) -0.0379 0.0188 0.0183 -0.1013 0.0000 0.1110 0.0219 -0.1932 56. O 4 (d4) -0.0229 0.0051 0.0804 -0.0859 0.0157 -0.0065 0.0275 0.1459 57. O 4 (d6) -0.0468 0.0069 0.0005 0.0378 0.0326 -0.0582 -0.0187 -0.1081 58. O 4 (d2) 0.0102 0.0017 0.0335 -0.2096 0.0118 0.1977 0.0145 0.0592 59. O 4 (d3) -0.0014 0.0014 -0.0074 -0.0286 0.1291 0.0058 -0.0440 -0.0167 60. O 4 (d5) -0.0009 0.0067 0.0010 -0.0287 0.1259 0.0020 -0.0811 0.0069 61. H 5 (s) 0.3247 -0.0353 0.0876 -0.0425 0.0100 -0.0111 0.0327 -0.0133 62. H 5 (s) 0.7843 0.0954 0.1275 -0.0610 0.0616 -0.0382 -0.0167 0.0648 63. H 6 (s) 0.4600 -0.1720 -0.0826 0.0199 0.0123 0.0421 0.0339 -0.0028 64. H 6 (s) 0.8455 0.0620 -0.1137 0.0740 -0.0415 0.0283 0.0279 -0.0546 65. H 7 (s) 0.1334 0.4507 -0.0109 -0.0414 -0.0172 -0.0015 0.0034 -0.0174 66. H 7 (s) 0.5994 0.2044 -0.0241 -0.0433 -0.0236 -0.0053 0.0238 0.0132 67. H 8 (s) -0.0026 -0.0066 -0.0759 0.1070 0.0256 0.1947 -0.0106 -0.0142 68. H 8 (s) 0.0254 -0.0394 -0.0019 0.1035 0.0506 0.3669 0.0185 -0.0011 AO 33 34 35 36 37 38 39 40 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (s) -0.0290 0.0758 0.0225 -0.0232 -0.0202 -0.0039 -0.0072 -0.0134 2. C 1 (s) 0.1405 0.4317 0.1431 0.1623 -0.0810 -0.0627 -0.0616 -0.0458 3. C 1 (px) -0.2822 0.1440 0.0588 -0.2680 -0.1297 0.0264 0.0243 -0.0263 4. C 1 (py) 0.0684 -0.0317 -0.0128 0.0523 0.0651 -0.0260 -0.0294 -0.0104 5. C 1 (pz) 0.0171 0.0004 0.0809 0.0329 -0.0113 0.0024 0.0033 0.0056 6. C 1 (s) 1.2009 -4.0718 -1.2748 -0.0363 1.8707 0.2864 0.2450 0.3788 7. C 1 (px) -0.6754 2.0217 0.6136 0.0277 -0.7140 -0.0787 -0.1965 -0.2315 8. C 1 (py) 0.1771 -0.5382 -0.1735 -0.0838 0.0684 -0.0575 -0.2594 0.0486 9. C 1 (pz) 0.0002 -0.3564 0.4337 0.0487 0.2815 0.3528 -0.0357 0.0089 10. C 1 (d1) 0.0796 0.0023 -0.0348 0.1830 0.0211 -0.0128 0.0120 0.0183 11. C 1 (d4) 0.0249 0.0327 0.0368 -0.0313 0.0157 0.0037 -0.0195 -0.0075 12. C 1 (d6) 0.0150 0.0097 0.0160 -0.0724 0.0004 -0.0101 -0.0128 -0.0177 13. C 1 (d2) -0.0038 0.0124 0.0224 -0.0405 -0.0087 0.0302 0.0319 -0.0284 14. C 1 (d3) 0.0063 0.0154 -0.0840 -0.0362 -0.0077 -0.0218 -0.0067 0.0015 15. C 1 (d5) -0.0040 -0.0070 0.0135 0.0028 -0.0025 -0.0080 -0.0142 0.0113 16. C 2 (s) -0.2464 -0.2990 -0.1564 -0.1716 0.0224 0.0436 0.0155 -0.0481 17. C 2 (s) 2.7509 -0.0245 0.6635 1.1712 0.1453 -0.1208 -0.5682 -0.3159 18. C 2 (px) 0.3604 -0.3485 -0.0218 0.1169 0.0348 -0.0674 0.1769 0.1497 19. C 2 (py) -0.0473 0.1055 0.0045 -0.1097 -0.0684 0.1572 -0.4233 -0.5244 20. C 2 (pz) -0.0755 -0.0718 0.5343 0.0944 0.0034 0.0167 0.0596 0.0581 21. C 2 (s) -0.1954 7.0028 1.8086 -0.3101 -0.0398 1.0085 0.8486 -0.5075 22. C 2 (px) -2.2365 2.3580 0.7235 0.2568 -2.6317 -0.5112 -0.2073 -0.2170 23. C 2 (py) 0.3809 -0.3349 -0.0632 0.2185 0.3015 0.8706 1.4743 0.1863 24. C 2 (pz) 0.0938 -0.3744 -0.9185 -0.1354 -0.0495 -0.8744 -0.0137 0.0082 25. C 2 (d1) -1.1125 -0.7118 -0.4161 -1.4088 0.0419 0.1602 0.1322 -0.0461 26. C 2 (d4) -0.8869 -0.6419 -0.5096 -1.4082 -0.0199 0.2328 -0.0643 -0.3842 27. C 2 (d6) -1.3917 -1.2478 -0.6784 0.3085 0.0083 0.1112 0.1689 0.0271 28. C 2 (d2) 0.1731 -0.0202 -0.0326 0.0951 -0.0172 -0.0344 0.1048 0.0780 29. C 2 (d3) 0.2018 0.2717 -0.8242 0.0366 0.0207 0.0150 -0.0164 -0.0139 30. C 2 (d5) -0.0403 -0.0886 0.2930 -0.0312 0.0064 -0.0403 0.0349 0.0376 31. O 3 (s) 0.0592 0.1006 0.0248 -0.0143 0.0824 0.0493 0.1544 0.2571 32. O 3 (s) 0.2081 0.2318 0.1209 0.2294 0.3399 0.5667 0.2911 0.0116 33. O 3 (px) 0.1549 -0.0414 0.0331 0.0974 -0.8580 0.0191 0.3123 -0.0273 34. O 3 (py) -0.0691 -0.0507 -0.0770 -0.2767 -0.3168 -0.0989 -0.4701 0.3735 35. O 3 (pz) -0.0213 -0.0046 0.0415 0.0411 0.0581 -0.8764 0.1285 -0.0704 36. O 3 (s) -1.2886 -2.1164 -0.5685 0.1403 -1.8240 -2.1808 -2.4909 -1.8982 37. O 3 (px) 0.1586 -0.5639 -0.1779 -0.0053 1.4985 -0.2368 -0.5309 0.2695 38. O 3 (py) 0.3884 0.5533 0.1023 -0.2578 0.9255 0.8776 0.7424 -0.9881 39. O 3 (pz) -0.0282 0.0985 -0.0040 0.1145 -0.1205 1.2026 -0.2170 0.1350 40. O 3 (d1) 0.1789 0.2959 0.0755 0.0111 0.3516 0.1511 0.1915 1.0238 41. O 3 (d4) 0.1731 0.2888 0.1611 0.2491 0.2690 0.0477 1.4057 1.3083 42. O 3 (d6) 0.2089 0.2810 0.0420 -0.1009 0.2124 0.2149 -0.0443 0.8670 43. O 3 (d2) 0.0523 0.0577 0.0087 -0.0577 -0.2128 0.0590 -0.3827 -0.4949 44. O 3 (d3) -0.0081 -0.0078 -0.0098 0.0267 0.0389 0.1422 0.0296 0.1090 45. O 3 (d5) -0.0234 -0.0635 0.1563 -0.1077 -0.0037 0.1025 -0.0874 -0.0473 46. O 4 (s) 0.0410 0.0746 0.0149 -0.0292 0.0484 0.0045 -0.0234 -0.0052 47. O 4 (s) 0.1378 0.1500 0.0588 0.0405 -0.0001 -0.0205 -0.0382 -0.0034 48. O 4 (px) 0.1042 -0.0244 0.0263 0.0998 -0.0114 -0.0228 -0.0132 0.0285 49. O 4 (py) -0.0150 0.0479 0.0337 0.1255 -0.0333 -0.0137 -0.0044 -0.0182 50. O 4 (pz) -0.0262 -0.0132 0.0617 0.0135 -0.0020 0.0030 -0.0067 0.0086 51. O 4 (s) -0.9984 -1.5450 -0.3589 0.4743 -1.0464 -0.0691 0.5111 0.0965 52. O 4 (px) -0.0532 -0.5277 -0.1137 0.2502 0.0445 0.0873 0.2776 0.1154 53. O 4 (py) -0.4028 -0.2693 -0.0134 0.2903 -0.4239 -0.1724 -0.0161 0.0654 54. O 4 (pz) -0.0333 0.0902 0.0678 0.1099 -0.0608 0.2177 0.0426 0.0064 55. O 4 (d1) 0.1311 0.1899 0.0539 0.0576 0.1340 0.0097 -0.0289 0.0180 56. O 4 (d4) 0.1320 0.2712 0.1223 0.1209 0.0532 -0.0322 -0.0640 0.0273 57. O 4 (d6) 0.1400 0.1707 0.0271 -0.1169 0.0922 0.0090 -0.0584 -0.0262 58. O 4 (d2) -0.0294 -0.0005 0.0278 0.1428 0.0069 -0.0114 0.0201 0.0363 59. O 4 (d3) 0.0035 0.0116 -0.0083 0.0400 0.0071 0.0199 0.0101 0.0051 60. O 4 (d5) 0.0146 0.0453 -0.0541 0.0560 -0.0094 0.0109 0.0004 0.0031 61. H 5 (s) 0.0146 0.1394 0.0041 -0.0088 -0.0871 -0.0467 -0.0263 -0.0135 62. H 5 (s) 0.0919 0.0668 -0.0613 -0.0312 -0.1439 -0.0078 -0.0114 0.0157 63. H 6 (s) 0.0079 0.1525 0.0153 0.0037 -0.0372 -0.0260 0.0169 -0.0204 64. H 6 (s) 0.0999 0.0838 -0.0444 -0.0009 -0.0696 -0.1018 0.0591 0.0309 65. H 7 (s) 0.0196 0.1519 0.1383 0.0368 -0.0207 0.0452 -0.0062 -0.0170 66. H 7 (s) 0.0138 -0.2506 0.1377 -0.0384 0.0679 0.0492 -0.0569 0.0071 67. H 8 (s) -0.0345 0.0354 -0.0017 -0.0241 0.0023 0.0278 0.0388 -0.0137 68. H 8 (s) -0.1690 0.0264 0.0342 0.0986 -0.1167 -0.0274 0.0274 0.0756 AO 41 42 43 44 45 46 47 48 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (s) -0.0139 -0.0033 0.0039 0.0020 -0.0010 -0.0087 -0.0058 0.0003 2. C 1 (s) -0.1333 -0.0863 0.0308 0.0045 -0.0656 -0.0784 -0.1030 -0.0054 3. C 1 (px) -0.0030 0.0628 0.0022 0.0092 0.0184 0.0306 0.1331 0.0265 4. C 1 (py) -0.0162 -0.0667 0.0008 -0.0044 -0.0407 -0.0420 0.0342 0.0075 5. C 1 (pz) -0.0044 0.0137 -0.0138 -0.0082 0.0007 0.0053 0.0141 -0.0013 6. C 1 (s) 1.1853 0.1502 -0.2181 -0.0890 0.5803 0.1419 -0.2971 -0.1760 7. C 1 (px) -0.5761 -0.1498 0.0640 0.0651 -0.4119 -0.0550 0.1047 0.0362 8. C 1 (py) -0.3367 -0.2228 -0.0601 -0.0028 -0.6968 0.1511 0.2988 0.2271 9. C 1 (pz) 0.0904 -0.0593 0.0448 0.2165 0.0082 -0.0417 -0.0558 -0.3096 10. C 1 (d1) -0.0164 -0.0036 0.0064 -0.0005 0.0052 -0.0034 -0.0565 -0.0100 11. C 1 (d4) 0.0046 -0.0147 0.0003 0.0060 -0.0212 -0.0134 0.0176 0.0005 12. C 1 (d6) -0.0052 -0.0182 -0.0004 -0.0069 0.0074 -0.0159 -0.0241 -0.0004 13. C 1 (d2) 0.0517 0.0342 -0.0001 0.0073 0.0935 -0.0002 -0.0405 -0.0159 14. C 1 (d3) -0.0085 -0.0073 0.0039 -0.0067 -0.0150 0.0022 -0.0021 0.0125 15. C 1 (d5) -0.0260 -0.0091 -0.0035 0.0029 -0.0431 0.0080 0.0237 0.0047 16. C 2 (s) 0.1458 0.1240 -0.0108 -0.0040 0.0627 0.0243 0.0234 -0.0015 17. C 2 (s) 0.2105 0.0907 -0.0667 -0.1325 -0.1472 0.0887 -0.3195 -0.0085 18. C 2 (px) -0.3408 -0.0551 0.0534 0.0137 -0.0574 0.0400 -0.1910 -0.0479 19. C 2 (py) 0.5187 0.4616 -0.0435 -0.0623 0.3129 0.0681 -0.1774 -0.0429 20. C 2 (pz) -0.0554 -0.0561 0.0797 -0.1889 -0.0361 -0.0253 -0.0067 -0.0429 21. C 2 (s) 1.8625 1.5567 -0.0565 0.2196 1.6101 0.0132 1.3673 0.0923 22. C 2 (px) -1.6741 -0.2444 0.2362 0.0075 -0.7835 0.0755 -0.3116 0.0574 23. C 2 (py) 2.4615 1.6732 -0.0081 0.0215 3.0064 0.0809 -2.2125 -0.8436 24. C 2 (pz) -0.1248 -0.1054 -0.0305 -0.4107 -0.0503 -0.0037 -0.3568 0.5973 25. C 2 (d1) 0.4150 0.2322 -0.0320 0.0220 0.1976 0.0345 0.2427 0.0296 26. C 2 (d4) 0.4408 0.3583 -0.0124 -0.0070 0.5261 -0.0178 0.3006 0.0387 27. C 2 (d6) 0.2408 0.2918 -0.0121 0.0532 0.1004 0.0233 0.0990 -0.0148 28. C 2 (d2) -0.1824 0.0658 0.0351 0.0093 -0.0712 0.0765 0.1242 0.0464 29. C 2 (d3) 0.0403 -0.0070 0.0130 0.0738 0.0132 -0.0028 0.0235 0.0027 30. C 2 (d5) -0.0171 -0.0160 0.0684 -0.1646 -0.0475 -0.0139 0.0224 0.0076 31. O 3 (s) 0.2419 0.3749 0.0104 -0.0136 0.0111 0.1299 -0.0590 -0.0334 32. O 3 (s) 1.1229 0.5255 -0.0244 0.0751 1.6247 -0.1145 -0.0363 0.0118 33. O 3 (px) 0.1570 0.0898 -0.0325 0.0055 -0.0444 0.0565 -0.0218 0.0037 34. O 3 (py) -0.2188 -0.2324 0.0406 0.0003 0.4395 -0.2154 0.0079 -0.0148 35. O 3 (pz) 0.1429 0.0588 -0.1247 -0.1557 0.1724 0.0195 -0.0005 -0.0192 36. O 3 (s) -5.9522 -5.2714 0.0428 -0.0744 -4.8443 -0.9080 1.1984 0.6751 37. O 3 (px) -0.6327 -0.7004 0.0231 -0.0113 -0.5703 -0.1674 0.3015 0.1152 38. O 3 (py) 2.2793 1.5983 -0.1836 0.0251 0.9807 0.3784 -0.0210 -0.0787 39. O 3 (pz) -0.4169 -0.2202 0.1515 0.3568 -0.4495 -0.0246 0.1826 -0.1148 40. O 3 (d1) 1.2639 1.3682 -0.0228 0.0015 -0.1813 -0.4106 -0.1187 -0.0700 41. O 3 (d4) -0.3364 0.8782 0.2180 -0.1178 0.0985 0.3469 -0.2064 -0.0957 42. O 3 (d6) 1.0412 1.1936 -0.0087 0.0175 0.2732 1.2586 -0.1362 -0.0718 43. O 3 (d2) -0.3087 0.9449 0.0158 -0.0074 0.3535 -0.0244 -0.0123 -0.0079 44. O 3 (d3) -0.1379 -0.0145 -0.9935 0.0479 -0.0151 -0.0038 0.0158 -0.0080 45. O 3 (d5) 0.1238 0.0238 0.0155 -1.1005 0.0568 -0.0178 -0.0117 0.0144 46. O 4 (s) -0.0001 -0.0178 -0.0078 0.0029 -0.0304 -0.0109 0.0217 -0.0168 47. O 4 (s) -0.0472 -0.0582 -0.0159 -0.0051 -0.0131 -0.0511 1.0021 0.2430 48. O 4 (px) -0.0308 -0.0161 -0.0006 -0.0051 -0.0229 -0.0045 0.5297 0.1291 49. O 4 (py) -0.0444 -0.0303 -0.0022 -0.0042 0.0075 -0.0246 -0.4508 -0.3402 50. O 4 (pz) -0.0096 -0.0049 0.0069 0.0006 -0.0191 -0.0003 -0.3555 0.8370 51. O 4 (s) 0.0927 0.4445 0.1544 -0.0609 0.7522 0.2006 -2.8112 -0.4562 52. O 4 (px) 0.3505 0.2112 0.0167 -0.0170 0.5388 0.0131 -1.9229 -0.6006 53. O 4 (py) -0.3531 -0.0395 0.0715 -0.0286 -0.2694 0.1243 -0.1101 0.3594 54. O 4 (pz) 0.0366 0.0522 0.0008 0.1129 0.0876 0.0064 0.3427 -1.1689 55. O 4 (d1) 0.0299 -0.0473 -0.0251 0.0101 -0.0611 -0.0258 0.2273 0.0990 56. O 4 (d4) -0.1042 -0.0468 -0.0056 -0.0025 -0.1614 -0.0090 -0.0351 -0.1475 57. O 4 (d6) -0.0157 -0.0592 -0.0182 0.0033 -0.0438 -0.0434 0.1715 0.0020 58. O 4 (d2) -0.0063 -0.0238 -0.0011 -0.0002 -0.0091 -0.0046 -0.2834 -0.1327 59. O 4 (d3) 0.0192 0.0067 0.0048 0.0048 0.0094 -0.0009 -0.0359 0.0145 60. O 4 (d5) -0.0080 -0.0051 0.0053 0.0148 -0.0068 -0.0023 -0.0952 0.1291 61. H 5 (s) -0.0847 -0.0248 0.0012 -0.0134 -0.0905 0.0106 0.0031 0.0335 62. H 5 (s) -0.0586 0.0455 -0.0226 -0.0226 -0.1033 0.0704 0.1054 0.1862 63. H 6 (s) -0.0099 0.0070 0.0053 -0.0139 0.0601 -0.0366 -0.0245 0.0060 64. H 6 (s) 0.0759 0.0591 0.0287 -0.0464 0.1644 -0.0391 0.1058 0.0125 65. H 7 (s) -0.0193 -0.0060 0.0156 0.0407 -0.0023 -0.0109 0.0080 -0.0330 66. H 7 (s) -0.0585 -0.0811 0.0380 0.0603 -0.0710 -0.0495 -0.1043 -0.0988 67. H 8 (s) 0.0632 0.0227 -0.0073 -0.0020 0.1423 -0.0462 -0.3672 -0.2397 68. H 8 (s) -0.0745 0.0447 0.0331 -0.0054 -0.0050 0.0582 -0.3554 -0.1618 AO 49 50 51 52 53 54 55 56 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (s) -0.0076 0.0050 -0.0053 -0.0083 0.0052 0.0038 0.0151 -0.0176 2. C 1 (s) -0.1057 0.0389 -0.0125 -0.0507 0.0508 0.0171 0.0737 -0.1513 3. C 1 (px) 0.0203 -0.0685 -0.0131 -0.0361 -0.0230 0.0092 0.0664 0.0663 4. C 1 (py) 0.0197 -0.0141 -0.0019 0.0031 -0.0131 -0.0009 0.0092 0.0370 5. C 1 (pz) 0.0007 -0.0038 0.0006 -0.0096 -0.0130 -0.0152 0.0085 0.0115 6. C 1 (s) 0.9378 0.4721 0.1748 0.6623 -0.1436 -0.1575 -1.0780 0.6170 7. C 1 (px) -0.1838 -0.0741 -0.0649 -0.2296 0.0616 0.0899 0.4059 -0.2720 8. C 1 (py) 0.7650 0.2907 0.1982 0.1561 0.1035 -0.0204 -0.1724 0.2964 9. C 1 (pz) 0.0842 0.1606 0.0169 0.0957 -0.0434 0.2206 -0.1528 -0.0412 10. C 1 (d1) -0.0557 0.0019 0.0070 0.0002 0.0086 -0.0048 -0.0090 -0.0271 11. C 1 (d4) 0.0509 0.0235 0.0010 0.0030 0.0029 0.0125 -0.0055 0.0110 12. C 1 (d6) -0.0088 0.0131 -0.0069 -0.0008 0.0077 -0.0058 0.0064 -0.0330 13. C 1 (d2) -0.0621 -0.0047 -0.0160 -0.0133 -0.0017 -0.0014 -0.0189 -0.0278 14. C 1 (d3) 0.0012 -0.0017 -0.0009 0.0004 0.0119 -0.0071 0.0018 -0.0009 15. C 1 (d5) 0.0423 0.0134 0.0084 0.0058 0.0043 -0.0005 -0.0025 0.0113 16. C 2 (s) 0.0714 -0.0042 -0.0133 -0.0190 -0.0106 -0.0007 -0.0370 0.0592 17. C 2 (s) -0.2090 0.0222 -0.3771 -0.1242 -0.0139 -0.1030 -0.1562 -0.1157 18. C 2 (px) -0.2975 -0.0966 0.3649 0.1742 0.0491 0.0056 0.1763 -0.0705 19. C 2 (py) -0.3518 0.0019 0.4360 0.2287 0.0615 0.0091 0.0944 -0.0846 20. C 2 (pz) -0.0427 -0.0127 0.0450 0.0291 0.0873 -0.0896 0.0167 -0.0068 21. C 2 (s) 2.0209 0.1549 -0.2178 -0.3522 -0.2023 0.2202 -0.3406 0.9310 22. C 2 (px) -2.4971 -1.0137 -0.2640 -0.7616 0.1053 0.0569 1.5631 -1.2236 23. C 2 (py) -2.0202 0.0869 -0.4048 0.0503 -0.0336 -0.0311 -0.1564 -1.3904 24. C 2 (pz) -0.1465 -0.1150 0.0051 0.0000 0.2181 -0.4034 0.0912 -0.0583 25. C 2 (d1) 0.3783 0.1022 -0.1132 -0.0169 -0.0387 0.0152 -0.2266 0.1497 26. C 2 (d4) 0.5104 0.0192 -0.2453 -0.1709 -0.0409 0.0229 0.0337 0.0859 27. C 2 (d6) 0.1620 -0.0217 0.0605 -0.0579 -0.0377 0.0428 -0.0566 0.1820 28. C 2 (d2) 0.1651 0.0899 -0.1983 -0.0917 -0.0066 -0.0105 -0.0725 -0.1036 29. C 2 (d3) 0.0360 0.0246 -0.0191 0.0035 -0.0539 0.1088 -0.0321 0.0010 30. C 2 (d5) 0.0233 0.0156 -0.0183 -0.0104 -0.1080 0.0939 0.0063 -0.0109 31. O 3 (s) -0.0093 0.0334 -0.0194 -0.0003 -0.0096 0.0012 -0.0430 -0.0350 32. O 3 (s) -0.0931 0.0295 -0.0116 -0.0253 -0.0135 -0.0175 -0.0260 -0.1340 33. O 3 (px) -0.0381 -0.0153 0.0021 0.0019 -0.0025 -0.0019 -0.0140 -0.0075 34. O 3 (py) 0.0619 0.0070 -0.0159 0.0125 -0.0022 0.0091 -0.0209 0.0551 35. O 3 (pz) -0.0221 -0.0043 -0.0005 -0.0008 0.0087 0.0013 -0.0039 -0.0052 36. O 3 (s) 0.2235 -0.6033 0.3628 -0.0537 0.1868 -0.0261 0.8185 0.6937 37. O 3 (px) 0.5771 0.2070 0.1635 0.1708 0.0137 -0.0134 -0.2079 0.3585 38. O 3 (py) 0.2633 0.2168 -0.0688 -0.0174 -0.0599 0.0089 -0.2525 -0.0714 39. O 3 (pz) 0.0674 0.0117 0.0294 -0.0026 -0.0710 0.1195 0.0184 0.0526 40. O 3 (d1) 0.0220 0.1000 -0.0288 0.0136 -0.0316 0.0020 -0.1386 -0.0621 41. O 3 (d4) -0.1279 0.0456 -0.0278 0.0067 -0.0180 -0.0019 -0.0657 -0.1006 42. O 3 (d6) -0.0495 0.0812 -0.0561 -0.0197 -0.0218 -0.0036 -0.0930 -0.1396 43. O 3 (d2) -0.0298 -0.0301 -0.0482 -0.0501 0.0004 -0.0009 0.0602 -0.0362 44. O 3 (d3) 0.0228 0.0078 0.0098 0.0096 0.0052 -0.0014 -0.0163 0.0244 45. O 3 (d5) 0.0059 0.0007 -0.0096 -0.0008 0.0020 -0.0230 0.0031 -0.0033 46. O 4 (s) 0.0932 0.0442 0.0615 0.0049 -0.0126 -0.0055 -0.0412 0.5445 47. O 4 (s) 1.5193 0.9006 0.0426 0.4390 0.0235 0.1001 -0.0738 0.5365 48. O 4 (px) 0.0564 -0.6267 0.0343 -0.1041 -0.0886 -0.0201 -0.0774 0.1046 49. O 4 (py) 0.5409 -0.2681 0.0290 -0.0378 -0.0687 0.0043 -0.3769 0.1881 50. O 4 (pz) 0.1676 -0.0856 0.0286 0.0111 0.0358 -0.2075 -0.0124 0.0443 51. O 4 (s) -5.1904 -2.4530 -0.6887 -1.0509 0.1015 -0.1921 0.8160 -6.5231 52. O 4 (px) -0.8667 1.3467 0.2306 0.9243 0.2858 0.0550 0.5337 -0.5195 53. O 4 (py) -2.3712 -0.2136 0.2976 -0.0817 0.1929 -0.0622 0.9765 -1.0822 54. O 4 (pz) -0.3852 0.1230 -0.0063 0.0205 -0.1377 0.3641 0.0735 -0.1461 55. O 4 (d1) -0.1928 0.4542 0.7291 -0.3218 0.1202 -0.0555 -1.0481 1.6433 56. O 4 (d4) 0.2972 -0.0254 0.8862 -0.1044 0.0747 -0.0596 0.8618 1.7155 57. O 4 (d6) 0.3463 0.2078 -0.6472 0.5625 -0.2407 0.0665 -0.0592 2.0489 58. O 4 (d2) -0.3169 -0.2478 0.6493 1.0576 0.1211 -0.0517 0.0272 -0.1521 59. O 4 (d3) -0.0897 0.1197 0.2355 -0.0022 -0.9987 0.0291 -0.0152 -0.0726 60. O 4 (d5) -0.0538 -0.0768 0.1139 0.0113 -0.0294 1.0354 0.0225 -0.0090 61. H 5 (s) 0.0404 0.0260 0.0141 -0.0112 0.0193 -0.0135 0.0342 -0.0325 62. H 5 (s) 0.0937 0.0236 0.0457 -0.0189 0.0767 -0.0410 0.0145 0.0738 63. H 6 (s) -0.1136 -0.0587 -0.0225 -0.0355 0.0006 -0.0100 0.0523 -0.0457 64. H 6 (s) -0.0990 -0.1246 -0.0439 -0.0655 -0.0507 -0.0268 0.0543 0.0542 65. H 7 (s) 0.0050 0.0149 -0.0045 -0.0072 0.0006 0.0430 0.0170 -0.0230 66. H 7 (s) -0.0712 0.0696 0.0148 0.0171 0.0288 0.0693 -0.0259 -0.0871 67. H 8 (s) 0.5359 0.3910 -0.1307 0.8313 0.0499 0.0718 0.4350 0.0427 68. H 8 (s) 0.0114 0.7979 0.1889 0.3003 0.1163 0.0579 0.2769 0.5357 AO 57 58 59 60 61 62 63 64 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (s) -0.0216 -0.0214 -0.0200 0.0148 -0.0813 -0.0783 0.0789 -0.0796 2. C 1 (s) -0.2340 -0.2256 -0.2285 0.0719 0.4138 0.3275 -0.3322 0.3355 3. C 1 (px) -0.0169 -0.0741 -0.0065 0.0450 -0.6772 0.1325 -0.3748 0.1615 4. C 1 (py) 0.1429 -0.1222 0.0066 -0.0174 0.1505 -0.5976 -0.4971 -0.0557 5. C 1 (pz) -0.0801 -0.0690 0.1514 -0.0009 0.0718 0.3192 -0.2866 -0.6590 6. C 1 (s) 1.2029 1.1824 1.0679 -0.9242 0.1369 0.4313 -0.4256 0.4463 7. C 1 (px) 0.2307 0.5934 0.3280 0.3686 -0.3384 0.0830 -0.2488 0.0960 8. C 1 (py) -0.8826 0.7093 -0.1046 -0.2121 0.0704 -0.4052 -0.3374 -0.0370 9. C 1 (pz) 0.4782 0.4270 -0.9677 -0.0950 0.0177 0.2210 -0.1983 -0.4536 10. C 1 (d1) -0.0063 -0.0215 -0.0120 -0.0070 0.0723 0.0230 -0.0351 0.0262 11. C 1 (d4) -0.0441 -0.0282 -0.0059 -0.0031 0.0228 0.0597 -0.0491 0.0254 12. C 1 (d6) -0.0156 -0.0129 -0.0509 0.0073 0.0279 0.0347 -0.0333 0.0680 13. C 1 (d2) 0.0136 -0.0249 0.0021 0.0097 -0.0107 -0.0071 -0.0210 -0.0007 14. C 1 (d3) -0.0075 -0.0143 0.0177 0.0034 -0.0044 0.0035 -0.0110 -0.0095 15. C 1 (d5) 0.0223 -0.0151 -0.0056 -0.0045 0.0008 -0.0211 -0.0159 0.0040 16. C 2 (s) -0.0084 -0.0081 -0.0055 0.0033 0.0929 0.0024 -0.0031 0.0022 17. C 2 (s) -0.0965 -0.0897 -0.1631 0.0569 -0.5587 0.0059 -0.0018 0.0128 18. C 2 (px) -0.0081 -0.0113 -0.0200 -0.0394 -0.7202 0.0011 0.0234 -0.0008 19. C 2 (py) 0.0085 -0.0026 0.0077 0.0516 0.1661 0.0572 0.0504 0.0020 20. C 2 (pz) -0.0089 -0.0100 0.0211 0.0004 0.0164 -0.0272 0.0237 0.0514 21. C 2 (s) 0.1514 0.1462 0.3767 -0.2197 -0.2376 0.0009 -0.0008 -0.0332 22. C 2 (px) 0.1610 0.1685 0.2372 1.3555 -0.1304 -0.0227 0.0311 -0.0423 23. C 2 (py) -0.0083 -0.0165 -0.0599 0.1102 0.0274 0.0232 0.0157 0.0133 24. C 2 (pz) -0.0278 -0.0217 -0.0103 0.0516 0.0160 -0.0181 0.0173 0.0445 25. C 2 (d1) 0.0200 0.0162 0.0493 -0.0258 -0.0711 0.0062 -0.0065 0.0014 26. C 2 (d4) 0.0120 0.0158 0.0497 -0.0646 -0.0126 0.0025 -0.0008 -0.0035 27. C 2 (d6) 0.0158 0.0155 0.0467 -0.0121 -0.0272 0.0001 0.0001 -0.0048 28. C 2 (d2) 0.0034 -0.0058 0.0008 -0.0172 0.0256 -0.0028 0.0001 -0.0017 29. C 2 (d3) -0.0043 -0.0024 0.0060 -0.0091 0.0020 0.0010 -0.0003 -0.0028 30. C 2 (d5) -0.0024 0.0030 -0.0011 -0.0027 0.0000 0.0011 0.0011 0.0004 31. O 3 (s) -0.0069 -0.0049 0.0029 -0.0078 -0.0113 -0.0014 -0.0006 -0.0004 32. O 3 (s) -0.0014 -0.0233 0.0020 0.0477 -0.0578 -0.0107 -0.0162 -0.0027 33. O 3 (px) -0.0022 -0.0082 -0.0075 -0.0217 0.0698 0.0188 -0.0094 0.0036 34. O 3 (py) -0.0031 0.0025 0.0056 -0.0246 0.0121 0.0071 -0.0004 -0.0001 35. O 3 (pz) -0.0008 -0.0038 0.0060 0.0008 -0.0058 -0.0029 -0.0101 -0.0092 36. O 3 (s) 0.0767 0.0742 -0.0458 0.2140 0.1766 0.0082 0.0258 0.0048 37. O 3 (px) 0.0207 0.0100 -0.0542 -0.1036 0.0084 0.0124 0.0012 0.0107 38. O 3 (py) -0.0222 0.0053 0.0164 -0.0983 -0.0570 0.0065 -0.0023 -0.0010 39. O 3 (pz) -0.0126 0.0325 -0.0008 0.0106 0.0052 -0.0013 0.0013 -0.0011 40. O 3 (d1) -0.0080 -0.0142 0.0017 -0.0375 -0.0381 -0.0031 -0.0058 -0.0004 41. O 3 (d4) -0.0068 -0.0118 0.0073 -0.0035 -0.0260 -0.0045 -0.0058 -0.0021 42. O 3 (d6) -0.0154 -0.0146 0.0083 -0.0015 -0.0322 -0.0012 -0.0056 -0.0015 43. O 3 (d2) -0.0026 0.0014 0.0063 0.0121 0.0169 0.0009 -0.0008 -0.0008 44. O 3 (d3) -0.0032 0.0039 0.0013 -0.0076 -0.0033 0.0006 0.0009 -0.0003 45. O 3 (d5) -0.0015 -0.0022 0.0005 -0.0021 -0.0018 0.0008 -0.0008 -0.0009 46. O 4 (s) -0.0035 -0.0056 0.0031 0.0149 -0.0061 -0.0001 0.0013 -0.0005 47. O 4 (s) -0.0205 0.0010 0.0002 0.0865 -0.0304 0.0140 0.0048 -0.0003 48. O 4 (px) -0.0006 0.0060 -0.0041 -0.0726 0.0500 0.0074 -0.0201 0.0009 49. O 4 (py) -0.0014 0.0038 -0.0034 0.0638 -0.0308 -0.0022 0.0140 -0.0001 50. O 4 (pz) -0.0044 0.0000 0.0054 -0.0017 -0.0037 0.0110 0.0036 -0.0073 51. O 4 (s) 0.0570 0.0672 -0.0505 -0.3044 0.0857 -0.0191 -0.0047 0.0059 52. O 4 (px) 0.0470 0.0674 -0.0578 0.3982 0.0272 -0.0047 -0.0094 0.0117 53. O 4 (py) -0.0218 0.0075 0.0033 0.3441 0.0414 -0.0012 0.0081 -0.0024 54. O 4 (pz) 0.0430 -0.0125 -0.0049 0.0533 0.0042 -0.0020 0.0010 0.0005 55. O 4 (d1) -0.0127 -0.0055 -0.0001 0.1303 -0.0239 0.0040 0.0016 -0.0003 56. O 4 (d4) -0.0074 -0.0055 0.0076 0.0638 -0.0103 0.0042 0.0014 -0.0014 57. O 4 (d6) -0.0089 -0.0097 0.0064 0.0096 -0.0141 0.0038 0.0001 -0.0008 58. O 4 (d2) 0.0013 0.0033 -0.0041 -0.0414 -0.0125 -0.0009 0.0010 0.0004 59. O 4 (d3) 0.0040 -0.0021 0.0006 0.0061 -0.0022 -0.0009 -0.0003 0.0000 60. O 4 (d5) 0.0005 0.0017 -0.0008 0.0022 0.0007 -0.0003 0.0006 0.0007 61. H 5 (s) 1.0107 -0.0048 -0.0029 0.0170 0.0167 -0.8633 -0.0061 0.0082 62. H 5 (s) -2.5138 0.1200 0.1336 -0.0061 -0.0090 -0.6190 0.0149 -0.0151 63. H 6 (s) -0.0089 1.0047 -0.0033 0.0493 0.0200 0.0067 0.8730 0.0087 64. H 6 (s) 0.1205 -2.5090 0.1369 0.0293 -0.0048 -0.0139 0.6051 -0.0138 65. H 7 (s) -0.0075 -0.0054 1.0106 0.0140 0.0194 0.0081 -0.0078 -0.8716 66. H 7 (s) 0.1343 0.1345 -2.4999 -0.0013 -0.0151 -0.0149 0.0156 -0.6091 67. H 8 (s) 0.0274 0.0280 -0.0035 -0.9840 -0.0177 -0.0009 0.0012 0.0004 68. H 8 (s) 0.0299 0.0328 0.0053 2.0806 0.0324 -0.0020 -0.0018 0.0000 AO 65 66 67 68 ---------- ------- ------- ------- ------- 1. C 1 (s) 0.0069 0.0002 0.0051 -0.0028 2. C 1 (s) 0.0114 0.0077 0.0109 0.0170 3. C 1 (px) -0.0025 -0.0114 0.0247 -0.0220 4. C 1 (py) -0.0790 0.0062 0.0709 -0.0089 5. C 1 (pz) 0.0015 -0.0980 0.0075 -0.0031 6. C 1 (s) -0.1046 -0.0093 -0.0676 -0.0701 7. C 1 (px) 0.0706 0.0015 0.0312 0.0097 8. C 1 (py) 0.0369 -0.0066 -0.0615 -0.0240 9. C 1 (pz) -0.0246 -0.0355 -0.0131 -0.0049 10. C 1 (d1) 0.0001 -0.0023 0.0109 0.0011 11. C 1 (d4) 0.0021 0.0044 -0.0078 0.0016 12. C 1 (d6) -0.0010 0.0013 -0.0006 0.0029 13. C 1 (d2) -0.0130 0.0011 0.0077 0.0017 14. C 1 (d3) 0.0016 -0.0049 -0.0011 0.0003 15. C 1 (d5) 0.0055 -0.0008 -0.0051 -0.0002 16. C 2 (s) -0.0782 0.0049 -0.0753 -0.0011 17. C 2 (s) 0.5253 -0.0759 0.4287 0.0267 18. C 2 (px) -0.3026 0.0082 -0.5548 -0.0274 19. C 2 (py) 0.8149 -0.0821 -0.6293 -0.0381 20. C 2 (pz) 0.0055 0.7013 -0.0402 -0.0019 21. C 2 (s) 0.3627 0.0317 0.3299 0.0181 22. C 2 (px) -0.0394 -0.0054 -0.1620 0.0845 23. C 2 (py) 0.2073 -0.0094 -0.1854 -0.0232 24. C 2 (pz) 0.0248 0.4438 -0.0161 0.0004 25. C 2 (d1) 0.0450 0.0006 0.0741 0.0096 26. C 2 (d4) 0.1215 -0.0071 0.0968 0.0030 27. C 2 (d6) 0.0544 -0.0161 0.0512 0.0079 28. C 2 (d2) -0.0399 -0.0015 0.0700 0.0019 29. C 2 (d3) -0.0015 -0.0237 0.0019 -0.0003 30. C 2 (d5) -0.0009 0.0762 0.0046 -0.0002 31. O 3 (s) 0.0856 -0.0101 0.0086 -0.0012 32. O 3 (s) -0.6089 0.0729 0.0253 0.0261 33. O 3 (px) -0.1950 0.0535 0.0757 -0.0069 34. O 3 (py) 0.5951 -0.1007 0.0423 -0.0057 35. O 3 (pz) -0.1231 -0.4409 0.0099 0.0011 36. O 3 (s) -0.1333 0.0197 -0.0948 -0.0057 37. O 3 (px) -0.1556 0.0422 -0.0084 -0.0126 38. O 3 (py) 0.4330 -0.0754 0.0348 -0.0022 39. O 3 (pz) -0.0858 -0.3487 -0.0066 0.0005 40. O 3 (d1) -0.0544 0.0101 0.0001 0.0034 41. O 3 (d4) -0.1413 0.0273 0.0333 0.0060 42. O 3 (d6) -0.0462 -0.0041 0.0155 0.0074 43. O 3 (d2) 0.0387 -0.0106 0.0133 0.0009 44. O 3 (d3) -0.0056 -0.0173 -0.0044 -0.0008 45. O 3 (d5) 0.0172 0.0499 0.0004 -0.0001 46. O 4 (s) 0.0058 -0.0006 0.0870 -0.0698 47. O 4 (s) 0.0167 0.0080 -0.4392 0.3402 48. O 4 (px) 0.0545 0.0052 -0.3657 -0.5747 49. O 4 (py) -0.0577 0.0111 -0.4445 0.1278 50. O 4 (pz) 0.0028 -0.0897 -0.0659 -0.0306 51. O 4 (s) -0.0617 -0.0070 -0.2527 0.2797 52. O 4 (px) -0.0273 0.0026 -0.2648 -0.4102 53. O 4 (py) -0.0105 0.0009 -0.3419 0.1478 54. O 4 (pz) -0.0119 -0.0514 -0.0437 -0.0168 55. O 4 (d1) 0.0002 -0.0001 -0.0406 0.0497 56. O 4 (d4) 0.0274 0.0007 -0.0689 0.0235 57. O 4 (d6) 0.0058 0.0039 -0.0181 0.0103 58. O 4 (d2) 0.0012 -0.0022 -0.0413 -0.0262 59. O 4 (d3) -0.0022 0.0072 -0.0042 0.0013 60. O 4 (d5) 0.0013 0.0048 -0.0074 -0.0006 61. H 5 (s) 0.0180 -0.0026 -0.0076 0.0081 62. H 5 (s) 0.0293 -0.0030 -0.0130 0.0047 63. H 6 (s) -0.0073 0.0042 0.0198 0.0121 64. H 6 (s) -0.0108 -0.0023 0.0266 0.0074 65. H 7 (s) -0.0031 0.0053 -0.0036 0.0028 66. H 7 (s) 0.0001 0.0046 0.0009 0.0057 67. H 8 (s) -0.0151 0.0012 -0.0356 -1.0247 68. H 8 (s) 0.0155 -0.0031 0.0316 -0.3424 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =============================================================================== within unit 1 1. BD ( 1) C 1- C 2 37. RY*( 1) O 3 2.11 2.38 0.063 1. BD ( 1) C 1- C 2 47. RY*( 1) O 4 1.21 2.45 0.049 1. BD ( 1) C 1- C 2 65. BD*( 1) C 2- O 3 0.51 1.77 0.027 1. BD ( 1) C 1- C 2 68. BD*( 1) O 4- H 8 4.28 1.62 0.074 2. BD ( 1) C 1- H 5 65. BD*( 1) C 2- O 3 4.77 1.58 0.078 2. BD ( 1) C 1- H 5 66. BD*( 2) C 2- O 3 1.83 0.91 0.038 3. BD ( 1) C 1- H 6 27. RY*( 1) C 2 0.75 1.62 0.031 3. BD ( 1) C 1- H 6 66. BD*( 2) C 2- O 3 0.83 0.91 0.026 3. BD ( 1) C 1- H 6 67. BD*( 1) C 2- O 4 5.61 1.35 0.079 4. BD ( 1) C 1- H 7 31. RY*( 5) C 2 0.79 2.00 0.036 4. BD ( 1) C 1- H 7 65. BD*( 1) C 2- O 3 0.71 1.59 0.030 4. BD ( 1) C 1- H 7 66. BD*( 2) C 2- O 3 9.78 0.91 0.087 5. BD ( 1) C 2- O 3 17. RY*( 1) C 1 0.55 2.24 0.031 5. BD ( 1) C 2- O 3 27. RY*( 1) C 2 1.64 2.28 0.055 5. BD ( 1) C 2- O 3 61. BD*( 1) C 1- C 2 0.85 1.99 0.037 5. BD ( 1) C 2- O 3 62. BD*( 1) C 1- H 5 0.58 2.04 0.031 6. BD ( 2) C 2- O 3 48. RY*( 2) O 4 0.73 1.84 0.033 6. BD ( 2) C 2- O 3 62. BD*( 1) C 1- H 5 1.07 1.22 0.032 6. BD ( 2) C 2- O 3 64. BD*( 1) C 1- H 7 1.49 1.22 0.038 7. BD ( 1) C 2- O 4 17. RY*( 1) C 1 0.61 2.12 0.032 7. BD ( 1) C 2- O 4 63. BD*( 1) C 1- H 6 0.87 1.94 0.037 8. BD ( 1) O 4- H 8 27. RY*( 1) C 2 2.08 1.93 0.057 8. BD ( 1) O 4- H 8 28. RY*( 2) C 2 1.42 2.68 0.055 8. BD ( 1) O 4- H 8 61. BD*( 1) C 1- C 2 6.03 1.64 0.090 8. BD ( 1) O 4- H 8 65. BD*( 1) C 2- O 3 1.21 1.90 0.043 9. CR ( 1) C 1 28. RY*( 2) C 2 0.86 12.78 0.094 9. CR ( 1) C 1 33. RY*( 7) C 2 1.06 13.68 0.108 9. CR ( 1) C 1 58. RY*( 1) H 6 0.52 11.93 0.071 9. CR ( 1) C 1 59. RY*( 1) H 7 0.54 11.93 0.072 9. CR ( 1) C 1 65. BD*( 1) C 2- O 3 0.72 12.00 0.084 9. CR ( 1) C 1 67. BD*( 1) C 2- O 4 0.56 11.77 0.074 10. CR ( 1) C 2 18. RY*( 2) C 1 0.98 12.42 0.099 10. CR ( 1) C 2 67. BD*( 1) C 2- O 4 0.68 11.92 0.082 10. CR ( 1) C 2 68. BD*( 1) O 4- H 8 0.69 12.01 0.082 11. CR ( 1) O 3 27. RY*( 1) C 2 7.05 21.20 0.347 11. CR ( 1) O 3 61. BD*( 1) C 1- C 2 0.66 20.91 0.106 12. CR ( 1) O 4 27. RY*( 1) C 2 1.41 21.33 0.156 12. CR ( 1) O 4 28. RY*( 2) C 2 2.14 22.08 0.194 12. CR ( 1) O 4 30. RY*( 4) C 2 0.76 22.65 0.117 13. LP ( 1) O 3 27. RY*( 1) C 2 21.50 1.86 0.179 13. LP ( 1) O 3 28. RY*( 2) C 2 0.62 2.61 0.036 13. LP ( 1) O 3 33. RY*( 7) C 2 0.54 3.51 0.039 13. LP ( 1) O 3 61. BD*( 1) C 1- C 2 2.70 1.57 0.058 13. LP ( 1) O 3 67. BD*( 1) C 2- O 4 1.58 1.59 0.045 13. LP ( 1) O 3 68. BD*( 1) O 4- H 8 0.51 1.68 0.026 14. LP ( 2) O 3 28. RY*( 2) C 2 4.37 2.10 0.088 14. LP ( 2) O 3 30. RY*( 4) C 2 2.44 2.67 0.074 14. LP ( 2) O 3 61. BD*( 1) C 1- C 2 21.10 1.07 0.136 14. LP ( 2) O 3 62. BD*( 1) C 1- H 5 0.73 1.12 0.026 14. LP ( 2) O 3 67. BD*( 1) C 2- O 4 40.04 1.09 0.188 15. LP ( 1) O 4 27. RY*( 1) C 2 2.92 1.75 0.064 15. LP ( 1) O 4 28. RY*( 2) C 2 1.58 2.50 0.056 15. LP ( 1) O 4 30. RY*( 4) C 2 1.77 3.07 0.066 15. LP ( 1) O 4 61. BD*( 1) C 1- C 2 0.60 1.46 0.027 15. LP ( 1) O 4 65. BD*( 1) C 2- O 3 9.70 1.72 0.115 16. LP ( 2) O 4 29. RY*( 3) C 2 3.33 2.79 0.089 16. LP ( 2) O 4 35. RY*( 9) C 2 0.51 2.52 0.033 16. LP ( 2) O 4 66. BD*( 2) C 2- O 3 64.75 0.73 0.195 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H4O2) 1. BD ( 1) C 1- C 2 1.98839 -0.87780 68(v),37(v),47(v),65(g) 2. BD ( 1) C 1- H 5 1.98847 -0.69590 65(v),66(v) 3. BD ( 1) C 1- H 6 1.98691 -0.69529 67(v),66(v),27(v) 4. BD ( 1) C 1- H 7 1.97523 -0.70012 66(v),31(v),65(v) 5. BD ( 1) C 2- O 3 1.99814 -1.36110 27(g),61(g),62(v),17(v) 6. BD ( 2) C 2- O 3 1.99399 -0.53639 64(v),62(v),48(v) 7. BD ( 1) C 2- O 4 1.99761 -1.24756 63(v),17(v) 8. BD ( 1) O 4- H 8 1.98854 -1.01066 61(v),27(v),28(v),65(v) 9. CR ( 1) C 1 1.99934 -11.11387 33(v),28(v),65(v),67(v) 59(v),58(v) 10. CR ( 1) C 2 1.99945 -11.26730 18(v),67(g),68(v) 11. CR ( 1) O 3 1.99977 -20.27771 27(v),61(v) 12. CR ( 1) O 4 1.99975 -20.41069 28(v),27(v),30(v) 13. LP ( 1) O 3 1.97744 -0.93884 27(v),61(v),67(v),28(v) 33(v),68(r) 14. LP ( 2) O 3 1.89618 -0.43364 67(v),61(v),28(v),30(v) 62(r) 15. LP ( 1) O 4 1.98010 -0.83028 65(v),27(v),30(v),28(v) 61(v) 16. LP ( 2) O 4 1.86709 -0.51726 66(v),29(v),35(v) 17. RY*( 1) C 1 0.00222 0.87658 18. RY*( 2) C 1 0.00080 1.15710 19. RY*( 3) C 1 0.00036 1.16108 20. RY*( 4) C 1 0.00017 1.97774 21. RY*( 5) C 1 0.00009 2.39339 22. RY*( 6) C 1 0.00001 4.28677 23. RY*( 7) C 1 0.00001 1.92440 24. RY*( 8) C 1 0.00001 2.12620 25. RY*( 9) C 1 0.00001 1.98983 26. RY*(10) C 1 0.00001 2.32357 27. RY*( 1) C 2 0.02105 0.92140 28. RY*( 2) C 2 0.01045 1.66884 29. RY*( 3) C 2 0.00453 2.27636 30. RY*( 4) C 2 0.00305 2.23939 31. RY*( 5) C 2 0.00154 1.30041 32. RY*( 6) C 2 0.00124 2.58783 33. RY*( 7) C 2 0.00035 2.57037 34. RY*( 8) C 2 0.00018 2.00953 35. RY*( 9) C 2 0.00000 2.00474 36. RY*(10) C 2 0.00001 2.80599 37. RY*( 1) O 3 0.00228 1.50412 38. RY*( 2) O 3 0.00032 1.39300 39. RY*( 3) O 3 0.00014 2.32321 40. RY*( 4) O 3 0.00006 2.40348 41. RY*( 5) O 3 0.00004 2.62300 42. RY*( 6) O 3 0.00001 3.33510 43. RY*( 7) O 3 0.00001 2.12871 44. RY*( 8) O 3 0.00000 2.34273 45. RY*( 9) O 3 0.00001 1.95575 46. RY*(10) O 3 0.00000 2.28770 47. RY*( 1) O 4 0.00148 1.57627 48. RY*( 2) O 4 0.00089 1.30240 49. RY*( 3) O 4 0.00036 1.95106 50. RY*( 4) O 4 0.00006 1.47070 51. RY*( 5) O 4 0.00003 2.50150 52. RY*( 6) O 4 0.00000 2.52205 53. RY*( 7) O 4 0.00001 2.07384 54. RY*( 8) O 4 0.00000 2.16231 55. RY*( 9) O 4 0.00001 2.30371 56. RY*(10) O 4 0.00001 4.13981 57. RY*( 1) H 5 0.00082 0.82003 58. RY*( 1) H 6 0.00058 0.81648 59. RY*( 1) H 7 0.00040 0.81262 60. RY*( 1) H 8 0.00214 0.75981 61. BD*( 1) C 1- C 2 0.04012 0.63378 62. BD*( 1) C 1- H 5 0.00503 0.68381 63. BD*( 1) C 1- H 6 0.00277 0.69170 64. BD*( 1) C 1- H 7 0.00353 0.68086 65. BD*( 1) C 2- O 3 0.02085 0.88834 66. BD*( 2) C 2- O 3 0.15409 0.21451 65(g),29(g),38(g),64(v) 35(g) 67. BD*( 1) C 2- O 4 0.07205 0.65427 68. BD*( 1) O 4- H 8 0.00942 0.73990 ------------------------------- Total Lewis 31.63640 ( 98.8637%) Valence non-Lewis 0.30786 ( 0.9621%) Rydberg non-Lewis 0.05574 ( 0.1742%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 440000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Apr 2 16:49:21 2009 DDI: 262808 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 1.728108 + 0.352022 = 2.080130 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- jue abr 2 16:49:24 CST 2009 Files used on the master node negramodelo were: -rw-r--r-- 1 vrosas vrosas 482 2009-04-02 16:49 /temp/vrosas/hoac.F05 -rw-r--r-- 1 vrosas vrosas 31502100 2009-04-02 16:49 /temp/vrosas/hoac.F08 -rw-r--r-- 1 vrosas vrosas 1033088 2009-04-02 16:49 /temp/vrosas/hoac.F10 0.0u 0.0s 0:06.80 0.5% 0+0k 0+16io 0pf+0w