Re: AMBER: CONFIGURATION FILE FOR OXALATE C2O4^2-

From: Eduardo Mendez <pckboy.gmail.com>
Date: Wed, 19 Sep 2007 05:33:48 -0600

Greetings Francois!

I solved those issues, but have been puzzled by this output:
                        * Selected QM Software *
                                GAMESS

                         * Software checking *
           rungms
[ OK ]
           gamess.03.x
[ OK ]
           ddikick.x
[ OK ]
           resp
[ OK ]

   Geometry optimization(s) is/are being computed for molecule 1 ...
[ FAILED ]
        See the file(s) "JOB1-gam_m1-1.log"

Any idea why the "Geometry optimization" is not working?.
Attached is my output and p2n file.

Any ideas?.
Thanks for the help

Eduardo

FyD wrote:
> Quoting Eduardo Mendez <pckboy.gmail.com>:
>
>> I am trying to run your program, however the perl script can not find
>> the games software. Where do I specify the local directory?.
>> I am also trying to specify higher level of theory for gaussian with
>> no luck (this belongs to another forum I guess)
>
> Execute Ante-RED.pl starting from a PDB file, and you will get the
> Gaussian input. In this input, replace the keywords hf/6-31G* by
> b3lyp/6-311+G**, for instance.
>
>> rungms [ NOT FOUND ]
>> gamess.0n.x (n = 0->9) [ NOT FOUND ]
>> ddikick.x [ NOT FOUND ]
>> pcgamess.exe [ OK ]
>> At least one GAMESS-US binary is missing !
>> Use PC-GAMESS instead of GAMESS-US...
>
> To interface GAMESS-US, three GAMESS binaries have to be found:
> rungms, gamess.0n.x and ddikick.x. If one of them is not found
> PC-GAMESS is interfaced instead. Check in your terminal if these
> programs/scripts are found by using the 'which' command:
>
> which rungms
> etc...
> If not found, update your $PATH shell variable. Please see the RED-III
> FAQ (from the Documentation link) for information about GAMESS-US and
> PC-GAMESS execution/setting/interfacing.
>
> regards, Francois
>
>
>
> -----------------------------------------------------------------------
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>



----- GAMESS execution script -----
This job is running on host singer
under operating system Linux at Wed Sep 19 00:25:23 CST 2007
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
r2d2:/data/mm 223119392 81752288 130033248 39% /mm
cp OXL.inp .//OXL.F05
unset echo
setenv ERICFMT .//ericfmt.dat
setenv MCPPATH .//mcpdata
setenv EXTBAS /dev/null
setenv NUCBAS /dev/null
setenv IRCDATA .//OXL.irc
setenv INPUT .//OXL.F05
setenv PUNCH .//OXL.dat
setenv AOINTS .//OXL.F08
setenv MOINTS .//OXL.F09
setenv DICTNRY .//OXL.F10
setenv DRTFILE .//OXL.F11
setenv CIVECTR .//OXL.F12
setenv CASINTS .//OXL.F13
setenv CIINTS .//OXL.F14
setenv WORK15 .//OXL.F15
setenv WORK16 .//OXL.F16
setenv CSFSAVE .//OXL.F17
setenv FOCKDER .//OXL.F18
setenv WORK19 .//OXL.F19
setenv DASORT .//OXL.F20
setenv DFTINTS .//OXL.F21
setenv DFTGRID .//OXL.F22
setenv JKFILE .//OXL.F23
setenv ORDINT .//OXL.F24
setenv EFPIND .//OXL.F25
setenv PCMDATA .//OXL.F26
setenv PCMINTS .//OXL.F27
setenv SVPWRK1 .//OXL.F26
setenv SVPWRK2 .//OXL.F27
setenv MLTPL .//OXL.F28
setenv MLTPLT .//OXL.F29
setenv DAFL30 .//OXL.F30
setenv SOINTX .//OXL.F31
setenv SOINTY .//OXL.F32
setenv SOINTZ .//OXL.F33
setenv SORESC .//OXL.F34
setenv SIMEN .//OXL.simen
setenv SIMCOR .//OXL.simcor
setenv GCILIST .//OXL.F37
setenv HESSIAN .//OXL.F38
setenv SOCCDAT .//OXL.F40
setenv AABB41 .//OXL.F41
setenv BBAA42 .//OXL.F42
setenv BBBB43 .//OXL.F43
setenv MCQD50 .//OXL.F50
setenv MCQD51 .//OXL.F51
setenv MCQD52 .//OXL.F52
setenv MCQD53 .//OXL.F53
setenv MCQD54 .//OXL.F54
setenv MCQD55 .//OXL.F55
setenv MCQD56 .//OXL.F56
setenv MCQD57 .//OXL.F57
setenv MCQD58 .//OXL.F58
setenv MCQD59 .//OXL.F59
setenv MCQD60 .//OXL.F60
setenv MCQD61 .//OXL.F61
setenv MCQD62 .//OXL.F62
setenv MCQD63 .//OXL.F63
setenv MCQD64 .//OXL.F64
setenv NMRINT1 .//OXL.F61
setenv NMRINT2 .//OXL.F62
setenv NMRINT3 .//OXL.F63
setenv NMRINT4 .//OXL.F64
setenv NMRINT5 .//OXL.F65
setenv NMRINT6 .//OXL.F66
setenv DCPHFH2 .//OXL.F67
setenv DCPHF21 .//OXL.F68
setenv ELNUINT .//OXL.F67
setenv NUNUINT .//OXL.F68
setenv GVVPT .//OXL.F69
setenv NUMOIN .//OXL.F69
setenv NUMOCAS .//OXL.F70
setenv NUELMO .//OXL.F71
setenv NUELCAS .//OXL.F72
setenv FCIINF .//OXL.F90
setenv FCIINT .//OXL.F91
unset echo
.//ddikick.x .//gamess.Mar242007R3.x OXL -ddi 1 1 localhost -scr ./

 Distributed Data Interface kickoff program.
 Initiating 1 compute processes on 1 nodes to run the following command:
 .//gamess.Mar242007R3.x OXL

          ******************************************************
          * GAMESS VERSION = 24 MAR 2007 (R3) *
          * FROM IOWA STATE UNIVERSITY *
          * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
          * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
          * K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
          * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
          * J.COMPUT.CHEM. 14, 1347-1363(1993) *
          **************** 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, GRANT MERRILL,
     TAKESHI NAGATA, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON,
     MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, JIE SONG,
     TETSUYA TAKETSUGU, SIMON WEBB.

     ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
     IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG
     UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO
          NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
          KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
     UNIVERSITY OF SOUTHERN DENMARK: FRANK JENSEN
     UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
     NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
     UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
     UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
     UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI
     UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
     MIE UNIVERSITY: HIROAKI UMEDA
     MICHIGAN STATE UNIVERSITY:
          KAROL KOWALSKI, MARTA WLOCH, JEFFREY R. GOUR, PIOTR PIECUCH
     UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
     FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
          OLIVIER QUINET, BENOIT CHAMPAGNE
     UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
     INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE
     UNIVERSITY OF NOTRE DAME: DAN CHIPMAN
     KYUSHU UNIVERSITY:
          FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI
          HIROTOSHI MORI AND EISAKU MIYOSHI
     PENNSYLVANIA STATE UNIVERSITY:
          TZVETELIN IORDANOV, CHET SWALINA, SHARON HAMMES-SCHIFFER

 EXECUTION OF GAMESS BEGUN Wed Sep 19 00:25:25 2007

            ECHO OF THE FIRST FEW INPUT CARDS -
 INPUT CARD> $CONTRL ICHARG=-2 MPLEVL=0
 INPUT CARD> RUNTYP=OPTIMIZE SCFTYP=RHF EXETYP=RUN
 INPUT CARD> MULT=1 UNITS=ANGS MAXIT=200
 INPUT CARD> COORD=CART $END
 INPUT CARD> $SCF CONV=1.0E-08 $END
 INPUT CARD> $SYSTEM TIMLIM=50000 MWORDS=10 MEMDDI=0 $END
 INPUT CARD> $STATPT NSTEP=200 OPTTOL=1.0E-06
 INPUT CARD> HESS=CALC IHREP=10 $END
 INPUT CARD> $FORCE METHOD=ANALYTIC VIBANL=.F. $END
 INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=0
 INPUT CARD> DIFFSP=.F. $END
 INPUT CARD> $GUESS GUESS=HUCKEL $END
 INPUT CARD> $DATA
 INPUT CARD> Optimization output to be used by R.E.D.
 INPUT CARD> C1
 INPUT CARD> C 6.0 0.747 0.000 0.002
 INPUT CARD> C 6.0 -0.747 0.000 0.000
 INPUT CARD> O 8.0 1.385 -1.105 0.001
 INPUT CARD> O 8.0 -1.385 -1.105 -0.002
 INPUT CARD> O 8.0 1.385 1.105 -0.002
 INPUT CARD> O 8.0 -1.385 1.105 0.001
 INPUT CARD> $END
 INPUT CARD>
 INPUT CARD>
   10000000 WORDS OF MEMORY AVAILABLE

     BASIS OPTIONS
     -------------
     GBASIS=N31 IGAUSS= 6 POLAR=POPN31
     NDFUNC= 1 NFFUNC= 0 DIFFSP= F
     NPFUNC= 0 DIFFS= F


     RUN TITLE
     ---------
  Optimization output to be used by R.E.D.

 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= 78.121 IYY= 136.120 IZZ= 214.240

 ATOM ATOMIC COORDINATES (BOHR)
           CHARGE X Y Z
 C 6.0 -1.4116258210 0.0000000000 -0.0037651441
 C 6.0 1.4116252780 0.0000000000 -0.0003575366
 O 8.0 -2.6172707418 -2.0881472164 -0.0017166250
 O 8.0 2.6172709455 -2.0881472164 0.0032631223
 O 8.0 -2.6172699951 2.0881472164 0.0039525529
 O 8.0 2.6172701988 2.0881472164 -0.0024060556

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.4940013 * 1.2759585 * 2.4013465 * 1.2759643 *
   2 C 1.4940013 * 0.0000000 2.4013434 * 1.2759596 * 2.4013440 *
   3 O 1.2759585 * 2.4013434 * 0.0000000 2.7700016 * 2.2100020 *
   4 O 2.4013465 * 1.2759596 * 2.7700016 * 0.0000000 3.5435858
   5 O 1.2759643 * 2.4013440 * 2.2100020 * 3.5435858 0.0000000
   6 O 2.4013434 * 1.2759585 * 3.5435858 2.2100020 * 2.7700016 *

                6 O

   1 C 2.4013434 *
   2 C 1.2759585 *
   3 O 3.5435858
   4 O 2.2100020 *
   5 O 2.7700016 *
   6 O 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

 O

     17 S 45 5484.6716600 0.001831074430
     17 S 46 825.2349460 0.013950172200
     17 S 47 188.0469580 0.068445078098
     17 S 48 52.9645000 0.232714335992
     17 S 49 16.8975704 0.470192897984
     17 S 50 5.7996353 0.358520852987

     18 L 51 15.5396162 -0.110777549525 0.070874268231
     18 L 52 3.5999336 -0.148026262701 0.339752839147
     18 L 53 1.0137618 1.130767015354 0.727158577316

     19 L 54 0.2700058 1.000000000000 1.000000000000

     20 D 55 0.8000000 1.000000000000

 O

     21 S 56 5484.6716600 0.001831074430
     21 S 57 825.2349460 0.013950172200
     21 S 58 188.0469580 0.068445078098
     21 S 59 52.9645000 0.232714335992
     21 S 60 16.8975704 0.470192897984
     21 S 61 5.7996353 0.358520852987

     22 L 62 15.5396162 -0.110777549525 0.070874268231
     22 L 63 3.5999336 -0.148026262701 0.339752839147
     22 L 64 1.0137618 1.130767015354 0.727158577316

     23 L 65 0.2700058 1.000000000000 1.000000000000

     24 D 66 0.8000000 1.000000000000

 TOTAL NUMBER OF BASIS SET SHELLS = 24
 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 90
 NUMBER OF ELECTRONS = 46
 CHARGE OF MOLECULE = -2
 SPIN MULTIPLICITY = 1
 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 23
 NUMBER OF OCCUPIED ORBITALS (BETA ) = 23
 TOTAL NUMBER OF ATOMS = 6
 THE NUCLEAR REPULSION ENERGY IS 208.9064512485

     $CONTRL OPTIONS
     ---------------
 SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN
 MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
 DFTTYP=NONE TDDFT =NONE
 MULT = 1 ICHARG= -2 NZVAR = 0 COORD =CART
 PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
 ISPHER= -1 NOSYM = 0 MAXIT = 200 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= 10000000 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= 10000000 WORDS.
 TIMLIM= 50000.00 MINUTES, OR 34.72 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 90 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 = 90

 ..... DONE SETTING UP THE RUN .....
 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%


          -----------------------------
          STATIONARY POINT LOCATION RUN
          -----------------------------

 OBTAINING INITIAL HESSIAN, HESS=CALC

     ---------------------------------
     HESSIAN MATRIX CONTROL PARAMETERS
     ---------------------------------
     METHOD=ANALYTIC NVIB = 1 VIBSIZ= 0.01000
     RDHESS= F PURIFY= F PRTIFC= F
     VIBANL= F DECOMP= F PROJCT= F
     SCLFAC= 1.00000 PRTSCN= F NPRT = 0
     PULCOR= F NPUN = 0 REDOVB= T

     ------------------------------
     CPHF RESPONSE SOLUTION OPTIONS
     ------------------------------
     POLAR = F NWORD = 0
     CPHF =AO

          ********************
          1 ELECTRON INTEGRALS
          ********************
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
 TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%

          -------------
          GUESS OPTIONS
          -------------
          GUESS =HUCKEL NORB = 0 NORDER= 0
          MIX = F PRTMO = F PUNMO = F
          TOLZ = 1.0E-08 TOLE = 1.0E-05
          SYMDEN= F PURIFY= F

 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
 HUCKEL GUESS REQUIRES 67416 WORDS.

 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
    23 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS).
     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 27=A
    28=A 29=A 30=A 31=A 32=A 33=A
 ...... END OF INITIAL ORBITAL SELECTION ......
 STEP CPU TIME = 0.08 TOTAL CPU TIME = 0.1 ( 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: 4069 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 = 2332
 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 9207
 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC = 6223
 II,JST,KST,LST = 9 1 1 1 NREC = 4 INTLOC = 6905
 II,JST,KST,LST = 10 1 1 1 NREC = 5 INTLOC = 3558
 II,JST,KST,LST = 11 1 1 1 NREC = 10 INTLOC = 655
 II,JST,KST,LST = 12 1 1 1 NREC = 16 INTLOC =14163
 II,JST,KST,LST = 13 1 1 1 NREC = 31 INTLOC = 8528
 II,JST,KST,LST = 14 1 1 1 NREC = 33 INTLOC = 6726
 II,JST,KST,LST = 15 1 1 1 NREC = 45 INTLOC =12998
 II,JST,KST,LST = 16 1 1 1 NREC = 63 INTLOC = 9370
 II,JST,KST,LST = 17 1 1 1 NREC = 95 INTLOC =10329
 II,JST,KST,LST = 18 1 1 1 NREC = 99 INTLOC = 5496
 II,JST,KST,LST = 19 1 1 1 NREC = 123 INTLOC = 2455
 II,JST,KST,LST = 20 1 1 1 NREC = 158 INTLOC =13452
 II,JST,KST,LST = 21 1 1 1 NREC = 216 INTLOC = 1753
 II,JST,KST,LST = 22 1 1 1 NREC = 221 INTLOC =14366
 II,JST,KST,LST = 23 1 1 1 NREC = 262 INTLOC = 5261
 II,JST,KST,LST = 24 1 1 1 NREC = 324 INTLOC =10643
 SCHWARZ INEQUALITY TEST SKIPPED 8417 INTEGRAL BLOCKS.
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6246926
        417 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 2.03 TOTAL CPU TIME = 2.2 ( 0.0 MIN)
 TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 22.50%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------

     NUCLEAR ENERGY = 208.9064512485
     MAXIT = 200 NPUNCH= 2
     EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
     DENSITY MATRIX CONV= 1.00E-08
     SOSCF WILL OPTIMIZE 1541 ORBITAL ROTATIONS, SOGTOL= 0.250
     MEMORY REQUIRED FOR RHF STEP= 94124 WORDS.

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
   1 0 0 -373.8218818374 -373.8218818374 0.270755067 0.000000000
          ---------------START SECOND ORDER SCF---------------
   2 1 0 -374.8404677570 -1.0185859196 0.201620834 0.150784402
   3 2 0 -374.9327959394 -0.0923281823 0.083387788 0.099672225
   4 3 0 -375.0547284378 -0.1219324984 0.015633224 0.008444979
   5 4 0 -375.0561953435 -0.0014669056 0.007392806 0.004836329
   6 5 0 -375.0563579666 -0.0001626232 0.001828063 0.001127629
   7 6 0 -375.0563729733 -0.0000150066 0.000365885 0.000307324
   8 7 0 -375.0563742847 -0.0000013114 0.000180903 0.000068097
   9 8 0 -375.0563743455 -0.0000000608 0.000038775 0.000010845
  10 9 0 -375.0563743479 -0.0000000024 0.000008136 0.000001915
  11 10 0 -375.0563743480 -0.0000000001 0.000000721 0.000000510
  12 11 0 -375.0563743481 0.0000000000 0.000000386 0.000000206
  13 12 0 -375.0563743481 0.0000000000 0.000000159 0.000000089
  14 13 0 -375.0563743481 0.0000000000 0.000000053 0.000000043
  15 14 0 -375.0563743481 0.0000000000 0.000000035 0.000000010
  16 15 0 -375.0563743481 0.0000000000 0.000000000 0.000000004

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 6.5 SECONDS ( 0.4 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0563743481 AFTER 16 ITERATIONS

          ------------
          EIGENVECTORS
          ------------

                      1 2 3 4 5
                  -20.0995 -20.0995 -20.0994 -20.0994 -10.9407
                     A A A A A
    1 C 1 S 0.000000 0.000000 -0.000007 0.000002 0.704104
    2 C 1 S 0.000010 -0.000011 0.000486 0.000514 0.018282
    3 C 1 X -0.000001 0.000002 -0.000053 -0.000102 -0.000198
    4 C 1 Y -0.000154 0.000142 0.000003 0.000003 0.000000
    5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
    6 C 1 S -0.000006 0.000007 -0.000193 -0.000481 -0.001345
    7 C 1 X 0.000008 -0.000009 0.000503 0.000269 -0.001547
    8 C 1 Y -0.000008 -0.000165 -0.000002 -0.000002 0.000000
    9 C 1 Z 0.000000 0.000000 -0.000001 -0.000001 0.000002
   10 C 1 XX -0.000003 0.000004 -0.000130 -0.000181 -0.001286
   11 C 1 YY -0.000008 0.000009 -0.000434 -0.000392 -0.000760
   12 C 1 ZZ -0.000001 0.000001 -0.000049 -0.000054 -0.001801
   13 C 1 XY -0.000299 0.000149 0.000005 0.000004 0.000000
   14 C 1 XZ 0.000000 0.000000 0.000001 0.000001 -0.000002
   15 C 1 YZ 0.000001 -0.000001 -0.000001 -0.000001 0.000002
   16 C 2 S 0.000000 0.000000 0.000008 0.000001 0.703966
   17 C 2 S 0.000000 0.000000 -0.000446 0.000549 0.018278
   18 C 2 X 0.000000 -0.000001 -0.000046 0.000105 0.000198
   19 C 2 Y 0.000148 0.000149 0.000000 0.000000 0.000000
   20 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000001
   21 C 2 S -0.000003 0.000003 0.000157 -0.000494 -0.001343
   22 C 2 X 0.000002 -0.000003 0.000482 -0.000306 0.001546
   23 C 2 Y 0.000015 -0.000164 -0.000002 -0.000002 0.000000
   24 C 2 Z 0.000000 0.000000 0.000001 0.000000 0.000000
   25 C 2 XX 0.000000 0.000001 0.000116 -0.000190 -0.001286
   26 C 2 YY 0.000001 -0.000001 0.000403 -0.000423 -0.000760
   27 C 2 ZZ 0.000000 0.000000 0.000045 -0.000058 -0.001801
   28 C 2 XY -0.000292 -0.000162 0.000001 0.000001 0.000000
   29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
   30 C 2 YZ 0.000000 0.000000 -0.000001 0.000001 -0.000002
   31 O 3 S 0.517963 -0.497496 0.504011 0.468612 -0.000163
   32 O 3 S 0.010975 -0.010522 0.010573 0.009876 0.000207
   33 O 3 X 0.000320 -0.000306 0.000315 0.000310 -0.000012
   34 O 3 Y 0.000579 -0.000536 0.000506 0.000469 0.000158
   35 O 3 Z -0.000001 0.000001 -0.000001 -0.000001 0.000000
   36 O 3 S 0.001939 -0.001960 0.002390 0.002047 -0.000994
   37 O 3 X -0.000113 0.000097 -0.000006 -0.000064 0.000011
   38 O 3 Y -0.000122 0.000114 0.000009 -0.000005 -0.001035
   39 O 3 Z 0.000001 0.000000 0.000000 0.000000 0.000002
   40 O 3 XX -0.002026 0.001937 -0.001961 -0.001814 0.000084
   41 O 3 YY -0.001917 0.001883 -0.002005 -0.001819 -0.000207
   42 O 3 ZZ -0.002066 0.001978 -0.002110 -0.001911 0.000083
   43 O 3 XY -0.000015 0.000018 0.000042 0.000032 -0.000074
   44 O 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000001
   45 O 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000001
   46 O 4 S -0.486802 -0.507736 -0.479364 0.514635 -0.000163
   47 O 4 S -0.010316 -0.010742 -0.010055 0.010843 0.000207
   48 O 4 X 0.000301 0.000312 0.000298 -0.000339 0.000012
   49 O 4 Y -0.000546 -0.000548 -0.000482 0.000516 0.000158
   50 O 4 Z 0.000001 0.000001 0.000001 -0.000001 0.000000
   51 O 4 S -0.001813 -0.001986 -0.002277 0.002256 -0.000993
   52 O 4 X -0.000107 -0.000102 -0.000003 0.000067 -0.000011
   53 O 4 Y 0.000116 0.000119 -0.000006 -0.000006 -0.001035
   54 O 4 Z 0.000000 0.000000 0.000000 0.000000 0.000001
   55 O 4 XX 0.001905 0.001977 0.001866 -0.001993 0.000084
   56 O 4 YY 0.001798 0.001918 0.001908 -0.002000 -0.000207
   57 O 4 ZZ 0.001941 0.002016 0.002008 -0.002102 0.000083
   58 O 4 XY -0.000015 -0.000020 0.000039 -0.000035 0.000074
   59 O 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
   60 O 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
   61 O 5 S -0.498282 0.474729 0.526973 0.487913 -0.000163
   62 O 5 S -0.010561 0.010044 0.011059 0.010285 0.000207
   63 O 5 X -0.000308 0.000291 0.000329 0.000322 -0.000012
   64 O 5 Y 0.000559 -0.000513 -0.000531 -0.000490 -0.000158
   65 O 5 Z 0.000003 -0.000002 -0.000003 -0.000002 -0.000001
   66 O 5 S -0.001849 0.001856 0.002478 0.002121 -0.000993
   67 O 5 X 0.000111 -0.000096 -0.000011 -0.000068 0.000011
   68 O 5 Y -0.000122 0.000114 -0.000003 0.000009 0.001035
   69 O 5 Z -0.000001 0.000001 0.000000 0.000000 0.000005
   70 O 5 XX 0.001949 -0.001849 -0.002051 -0.001889 0.000084
   71 O 5 YY 0.001840 -0.001794 -0.002091 -0.001892 -0.000207
   72 O 5 ZZ 0.001985 -0.001883 -0.002201 -0.001988 0.000083
   73 O 5 XY -0.000017 0.000020 -0.000041 -0.000031 0.000074
   74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000001
   75 O 5 YZ 0.000000 0.000000 0.000000 0.000000 -0.000002
   76 O 6 S 0.485688 0.508694 -0.477332 0.516627 -0.000163
   77 O 6 S 0.010294 0.010761 -0.010012 0.010885 0.000207
   78 O 6 X -0.000301 -0.000312 0.000297 -0.000340 0.000012
   79 O 6 Y -0.000545 -0.000549 0.000480 -0.000518 -0.000158
   80 O 6 Z 0.000001 0.000001 0.000000 0.000001 0.000000
   81 O 6 S 0.001804 0.001995 -0.002267 0.002265 -0.000993
   82 O 6 X 0.000108 0.000101 -0.000003 0.000067 -0.000011
   83 O 6 Y 0.000117 0.000119 0.000007 0.000007 0.001035
   84 O 6 Z 0.000000 0.000000 0.000000 0.000000 -0.000001
   85 O 6 XX -0.001900 -0.001981 0.001858 -0.002001 0.000084
   86 O 6 YY -0.001793 -0.001922 0.001899 -0.002008 -0.000207
   87 O 6 ZZ -0.001936 -0.002021 0.002000 -0.002110 0.000083
   88 O 6 XY -0.000015 -0.000020 -0.000039 0.000035 -0.000074
   89 O 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
   90 O 6 YZ 0.000000 0.000000 0.000000 0.000000 0.000000

                      6 7 8 9 10
                  -10.9401 -0.9823 -0.9444 -0.8618 -0.8383
                     A A A A A
    1 C 1 S -0.704314 -0.099705 -0.083232 0.000002 -0.000001
    2 C 1 S -0.018495 0.194825 0.156215 -0.000003 0.000002
    3 C 1 X 0.000129 -0.036897 -0.096991 0.000001 -0.000001
    4 C 1 Y 0.000000 -0.000004 -0.000005 -0.172586 0.162784
    5 C 1 Z -0.000002 0.000295 0.000279 -0.000213 0.000247
    6 C 1 S 0.008848 0.059578 0.070439 -0.000002 0.000002
    7 C 1 X 0.006306 0.012044 0.031884 -0.000001 0.000000
    8 C 1 Y 0.000000 0.000000 0.000001 0.002213 -0.033495
    9 C 1 Z 0.000002 -0.000064 -0.000057 0.000024 -0.000005
   10 C 1 XX 0.000212 0.002821 -0.011591 0.000000 0.000000
   11 C 1 YY 0.000159 0.015464 0.018057 0.000000 0.000000
   12 C 1 ZZ 0.001397 -0.014231 -0.013645 0.000000 0.000000
   13 C 1 XY 0.000000 0.000001 0.000001 0.021938 -0.026784
   14 C 1 XZ 0.000002 -0.000030 -0.000045 0.000035 -0.000028
   15 C 1 YZ -0.000002 0.000049 0.000050 -0.000094 0.000089
   16 C 2 S 0.704452 -0.099708 0.083229 0.000000 0.000000
   17 C 2 S 0.018498 0.194830 -0.156210 0.000001 0.000000
   18 C 2 X 0.000129 0.036901 -0.096990 0.000001 -0.000001
   19 C 2 Y 0.000000 0.000000 -0.000001 -0.172596 -0.162775
   20 C 2 Z 0.000000 0.000020 -0.000067 0.000213 0.000247
   21 C 2 S -0.008848 0.059581 -0.070437 0.000001 0.000000
   22 C 2 X 0.006306 -0.012046 0.031884 0.000000 0.000000
   23 C 2 Y 0.000000 0.000000 -0.000001 0.002218 0.033496
   24 C 2 Z 0.000009 0.000024 0.000088 -0.000024 -0.000005
   25 C 2 XX -0.000212 0.002821 0.011591 0.000000 0.000000
   26 C 2 YY -0.000160 0.015465 -0.018057 0.000000 0.000000
   27 C 2 ZZ -0.001398 -0.014232 0.013645 0.000000 0.000000
   28 C 2 XY 0.000000 0.000000 0.000000 -0.021939 -0.026783
   29 C 2 XZ 0.000001 0.000016 -0.000002 0.000035 0.000028
   30 C 2 YZ -0.000002 -0.000049 0.000050 -0.000015 -0.000020
   31 O 3 S 0.000087 -0.089656 -0.097357 -0.106545 0.110188
   32 O 3 S -0.000623 0.199354 0.211596 0.229390 -0.235969
   33 O 3 X -0.000056 0.031704 0.024328 0.034753 -0.028658
   34 O 3 Y -0.000164 0.058410 0.061377 0.036566 -0.036360
   35 O 3 Z 0.000000 -0.000014 -0.000019 -0.000059 0.000067
   36 O 3 S 0.002390 0.174994 0.208985 0.243639 -0.270434
   37 O 3 X -0.000006 0.008231 0.007104 0.016906 -0.014823
   38 O 3 Y 0.001580 0.021121 0.028042 0.014089 -0.017896
   39 O 3 Z -0.000002 -0.000002 -0.000011 -0.000049 0.000068
   40 O 3 XX -0.000221 0.002175 -0.000656 0.001534 0.000364
   41 O 3 YY 0.000156 0.008255 0.008065 0.002110 -0.001332
   42 O 3 ZZ -0.000498 0.001418 -0.001150 -0.002119 0.002133
   43 O 3 XY 0.000142 0.005748 0.005818 0.004912 -0.004850
   44 O 3 XZ 0.000000 0.000002 0.000002 -0.000009 0.000013
   45 O 3 YZ -0.000001 -0.000008 -0.000013 -0.000012 0.000013
   46 O 4 S -0.000087 -0.089657 0.097351 -0.106554 -0.110184
   47 O 4 S 0.000623 0.199356 -0.211583 0.229410 0.235960
   48 O 4 X -0.000056 -0.031704 0.024326 -0.034756 -0.028657
   49 O 4 Y 0.000164 0.058411 -0.061374 0.036570 0.036359
   50 O 4 Z 0.000000 -0.000105 0.000107 -0.000084 -0.000068
   51 O 4 S -0.002390 0.174995 -0.208973 0.243663 0.270424
   52 O 4 X -0.000006 -0.008231 0.007103 -0.016907 -0.014823
   53 O 4 Y -0.001580 0.021122 -0.028041 0.014091 0.017896
   54 O 4 Z 0.000001 -0.000042 0.000031 -0.000033 -0.000041
   55 O 4 XX 0.000221 0.002175 0.000656 0.001533 -0.000364
   56 O 4 YY -0.000156 0.008255 -0.008065 0.002111 0.001332
   57 O 4 ZZ 0.000498 0.001418 0.001150 -0.002119 -0.002132
   58 O 4 XY 0.000142 -0.005748 0.005818 -0.004912 -0.004850
   59 O 4 XZ -0.000001 0.000008 -0.000008 0.000010 0.000007
   60 O 4 YZ 0.000001 -0.000016 0.000016 -0.000010 -0.000010
   61 O 5 S 0.000087 -0.089653 -0.097352 0.106549 -0.110192
   62 O 5 S -0.000623 0.199346 0.211585 -0.229400 0.235977
   63 O 5 X -0.000056 0.031703 0.024326 -0.034754 0.028659
   64 O 5 Y 0.000164 -0.058408 -0.061374 0.036568 -0.036361
   65 O 5 Z 0.000001 -0.000173 -0.000181 0.000168 -0.000148
   66 O 5 S 0.002390 0.174986 0.208972 -0.243650 0.270441
   67 O 5 X -0.000006 0.008230 0.007103 -0.016906 0.014823
   68 O 5 Y -0.001580 -0.021121 -0.028041 0.014090 -0.017897
   69 O 5 Z -0.000007 -0.000053 -0.000079 0.000077 -0.000120
   70 O 5 XX -0.000221 0.002175 -0.000656 -0.001533 -0.000364
   71 O 5 YY 0.000156 0.008254 0.008065 -0.002111 0.001332
   72 O 5 ZZ -0.000498 0.001418 -0.001150 0.002119 -0.002132
   73 O 5 XY -0.000142 -0.005748 -0.005818 0.004912 -0.004850
   74 O 5 XZ 0.000000 -0.000013 -0.000011 0.000022 -0.000022
   75 O 5 YZ 0.000004 0.000031 0.000041 -0.000026 0.000025
   76 O 6 S -0.000087 -0.089658 0.097353 0.106552 0.110184
   77 O 6 S 0.000623 0.199357 -0.211586 -0.229406 -0.235960
   78 O 6 X -0.000056 -0.031704 0.024327 0.034756 0.028657
   79 O 6 Y -0.000164 -0.058411 0.061374 0.036569 0.036359
   80 O 6 Z 0.000000 0.000055 -0.000054 -0.000026 -0.000013
   81 O 6 S -0.002390 0.174996 -0.208974 -0.243659 -0.270424
   82 O 6 X -0.000006 -0.008231 0.007103 0.016907 0.014823
   83 O 6 Y 0.001580 -0.021122 0.028041 0.014091 0.017896
   84 O 6 Z -0.000003 0.000009 -0.000037 0.000004 -0.000011
   85 O 6 XX 0.000221 0.002175 0.000656 -0.001533 0.000364
   86 O 6 YY -0.000156 0.008255 -0.008065 -0.002110 -0.001332
   87 O 6 ZZ 0.000498 0.001418 0.001150 0.002119 0.002132
   88 O 6 XY -0.000142 0.005748 -0.005818 -0.004912 -0.004850
   89 O 6 XZ 0.000000 -0.000007 0.000005 0.000003 0.000002
   90 O 6 YZ 0.000001 -0.000006 0.000012 0.000004 0.000003

                     11 12 13 14 15
                   -0.4705 -0.2742 -0.2449 -0.2146 -0.1867
                     A A A A A
    1 C 1 S 0.104284 -0.086710 -0.037633 -0.000001 0.000150
    2 C 1 S -0.231431 0.191288 0.094223 0.000003 -0.000264
    3 C 1 X -0.256988 -0.115376 -0.234798 -0.000003 0.000135
    4 C 1 Y 0.000000 -0.000003 -0.000004 0.254122 0.000760
    5 C 1 Z 0.000012 0.000119 0.000224 0.000165 0.238509
    6 C 1 S -0.166777 0.146293 0.004943 0.000003 -0.000557
    7 C 1 X -0.065842 0.048820 -0.042788 0.000000 0.000233
    8 C 1 Y 0.000001 0.000003 0.000001 0.038858 -0.000366
    9 C 1 Z 0.000063 -0.000159 -0.000063 -0.000066 0.138839
   10 C 1 XX -0.019422 -0.007975 -0.001433 0.000000 -0.000040
   11 C 1 YY 0.012896 0.001469 -0.000276 0.000000 -0.000036
   12 C 1 ZZ 0.005983 -0.008322 -0.004148 0.000000 0.000095
   13 C 1 XY 0.000000 0.000000 0.000000 -0.002945 -0.000045
   14 C 1 XZ -0.000040 -0.000018 -0.000038 -0.000006 -0.003940
   15 C 1 YZ 0.000004 0.000013 0.000010 0.000052 0.000000
   16 C 2 S 0.104284 0.086711 -0.037632 0.000000 -0.000020
   17 C 2 S -0.231431 -0.191290 0.094220 0.000000 0.000060
   18 C 2 X 0.256988 -0.115378 0.234797 0.000000 -0.000348
   19 C 2 Y 0.000000 -0.000001 -0.000001 0.254126 -0.000760
   20 C 2 Z 0.000352 -0.000123 0.000315 -0.000165 0.238511
   21 C 2 S -0.166776 -0.146292 0.004943 -0.000002 -0.000071
   22 C 2 X 0.065842 0.048821 0.042785 0.000000 -0.000097
   23 C 2 Y -0.000001 -0.000002 -0.000001 0.038852 0.000366
   24 C 2 Z 0.000137 0.000104 0.000145 0.000066 0.138841
   25 C 2 XX -0.019422 0.007975 -0.001433 0.000000 -0.000013
   26 C 2 YY 0.012896 -0.001468 -0.000276 0.000000 0.000010
   27 C 2 ZZ 0.005983 0.008322 -0.004148 0.000000 0.000004
   28 C 2 XY 0.000000 0.000000 0.000000 0.002945 -0.000045
   29 C 2 XZ -0.000058 0.000000 -0.000013 -0.000006 0.003941
   30 C 2 YZ -0.000004 0.000013 -0.000010 -0.000004 0.000000
   31 O 3 S -0.055160 0.055012 0.038577 -0.040527 -0.000138
   32 O 3 S 0.117633 -0.122047 -0.078198 0.085574 0.000345
   33 O 3 X -0.089271 0.076383 -0.026533 -0.193838 -0.000383
   34 O 3 Y -0.026536 0.218096 0.241382 -0.157151 -0.000585
   35 O 3 Z 0.000035 -0.000126 0.000008 0.000183 0.221053
   36 O 3 S 0.178750 -0.197309 -0.160890 0.177147 0.000415
   37 O 3 X -0.043975 0.048617 -0.024379 -0.133550 -0.000319
   38 O 3 Y -0.018482 0.148629 0.161196 -0.102157 -0.000411
   39 O 3 Z 0.000006 -0.000059 0.000014 0.000126 0.156036
   40 O 3 XX -0.005932 -0.001233 -0.003862 -0.008613 0.000015
   41 O 3 YY -0.002060 0.015327 0.019381 -0.008461 -0.000009
   42 O 3 ZZ -0.001506 -0.003167 0.000820 0.001903 -0.000013
   43 O 3 XY -0.006235 0.009127 0.004549 -0.012453 -0.000027
   44 O 3 XZ 0.000004 -0.000002 0.000003 0.000024 0.008799
   45 O 3 YZ 0.000001 -0.000030 -0.000025 0.000023 0.014209
   46 O 4 S -0.055159 -0.055012 0.038576 -0.040528 0.000140
   47 O 4 S 0.117632 0.122046 -0.078196 0.085578 -0.000323
   48 O 4 X 0.089271 0.076380 0.026535 0.193839 -0.001066
   49 O 4 Y -0.026535 -0.218095 0.241376 -0.157159 0.000904
   50 O 4 Z 0.000143 0.000350 -0.000206 0.000541 0.221050
   51 O 4 S 0.178748 0.197307 -0.160886 0.177151 -0.000456
   52 O 4 X 0.043975 0.048615 0.024381 0.133551 -0.000791
   53 O 4 Y -0.018481 -0.148629 0.161192 -0.102163 0.000642
   54 O 4 Z 0.000056 0.000222 -0.000142 0.000364 0.156034
   55 O 4 XX -0.005932 0.001233 -0.003862 -0.008613 0.000041
   56 O 4 YY -0.002060 -0.015327 0.019381 -0.008461 0.000050
   57 O 4 ZZ -0.001506 0.003167 0.000820 0.001903 -0.000058
   58 O 4 XY 0.006235 0.009127 -0.004549 0.012453 -0.000080
   59 O 4 XZ -0.000011 -0.000012 -0.000003 -0.000032 -0.008799
   60 O 4 YZ 0.000007 0.000032 -0.000027 0.000034 0.014208
   61 O 5 S -0.055160 0.055011 0.038576 0.040529 0.000159
   62 O 5 S 0.117633 -0.122043 -0.078195 -0.085578 -0.000344
   63 O 5 X -0.089270 0.076378 -0.026537 0.193833 0.001266
   64 O 5 Y 0.026536 -0.218088 -0.241372 -0.157159 -0.001498
   65 O 5 Z 0.000109 -0.000751 -0.000615 -0.000916 0.221042
   66 O 5 S 0.178749 -0.197307 -0.160885 -0.177154 -0.000573
   67 O 5 X -0.043975 0.048613 -0.024382 0.133547 0.000909
   68 O 5 Y 0.018482 -0.148624 -0.161189 -0.102163 -0.001054
   69 O 5 Z 0.000048 -0.000510 -0.000392 -0.000601 0.156027
   70 O 5 XX -0.005932 -0.001233 -0.003862 0.008613 0.000056
   71 O 5 YY -0.002060 0.015327 0.019381 0.008462 0.000108
   72 O 5 ZZ -0.001506 -0.003167 0.000821 -0.001902 -0.000112
   73 O 5 XY 0.006235 -0.009127 -0.004548 -0.012453 -0.000106
   74 O 5 XZ 0.000019 -0.000032 -0.000007 -0.000067 0.008799
   75 O 5 YZ -0.000004 0.000087 0.000080 0.000072 -0.014207
   76 O 6 S -0.055159 -0.055012 0.038575 0.040528 -0.000157
   77 O 6 S 0.117633 0.122047 -0.078195 -0.085578 0.000365
   78 O 6 X 0.089271 0.076381 0.026537 -0.193839 0.000583
   79 O 6 Y 0.026536 0.218096 -0.241375 -0.157159 0.001179
   80 O 6 Z 0.000069 -0.000276 0.000416 0.000192 0.221052
   81 O 6 S 0.178750 0.197312 -0.160883 -0.177150 0.000532
   82 O 6 X 0.043975 0.048616 0.024382 -0.133551 0.000437
   83 O 6 Y 0.018481 0.148629 -0.161191 -0.102163 0.000823
   84 O 6 Z 0.000014 -0.000229 0.000264 0.000111 0.156035
   85 O 6 XX -0.005932 0.001233 -0.003863 0.008613 0.000000
   86 O 6 YY -0.002060 -0.015328 0.019381 0.008461 -0.000067
   87 O 6 ZZ -0.001506 0.003167 0.000820 -0.001903 0.000041
   88 O 6 XY -0.006235 -0.009127 0.004548 0.012453 -0.000052
   89 O 6 XZ 0.000003 0.000017 -0.000012 -0.000012 -0.008799
   90 O 6 YZ -0.000005 0.000025 -0.000027 -0.000015 -0.014208

                     16 17 18 19 20
                   -0.1698 -0.1177 -0.0771 -0.0232 0.0031
                     A A A A A
    1 C 1 S -0.000001 0.000164 -0.031880 0.000000 -0.000021
    2 C 1 S 0.000003 -0.000332 0.062640 0.000000 -0.000005
    3 C 1 X -0.000002 0.000092 0.070758 0.000002 0.000044
    4 C 1 Y 0.259059 -0.000061 0.000003 -0.065734 0.000050
    5 C 1 Z -0.000611 0.202579 0.000311 0.000017 -0.000001
    6 C 1 S 0.000006 -0.000498 0.150175 0.000001 0.000569
    7 C 1 X -0.000003 0.000181 0.170105 0.000003 0.000249
    8 C 1 Y -0.067764 -0.000114 -0.000003 0.059961 0.002785
    9 C 1 Z -0.000583 0.148313 0.000215 0.000169 0.000001
   10 C 1 XX 0.000001 0.000026 -0.030060 0.000000 -0.000013
   11 C 1 YY 0.000000 -0.000101 0.026203 0.000000 0.000098
   12 C 1 ZZ 0.000000 0.000085 -0.002313 0.000000 -0.000086
   13 C 1 XY -0.019448 -0.000012 -0.000001 0.027694 -0.000122
   14 C 1 XZ 0.000014 -0.018331 0.000025 0.000024 0.000000
   15 C 1 YZ 0.000039 -0.000001 0.000068 0.000037 -0.035911
   16 C 2 S 0.000000 -0.000012 0.031881 0.000000 0.000020
   17 C 2 S 0.000000 -0.000007 -0.062641 0.000000 0.000006
   18 C 2 X 0.000001 0.000073 0.070757 -0.000001 0.000038
   19 C 2 Y -0.259055 -0.000061 0.000000 -0.065733 -0.000126
   20 C 2 Z -0.000611 -0.202576 -0.000199 -0.000017 0.000000
   21 C 2 S 0.000001 0.000010 -0.150174 0.000000 -0.000564
   22 C 2 X 0.000000 0.000143 0.170106 0.000002 0.000249
   23 C 2 Y 0.067767 -0.000114 0.000001 0.059970 -0.001996
   24 C 2 Z -0.000583 -0.148310 0.000067 -0.000169 0.000001
   25 C 2 XX 0.000000 0.000003 0.030060 0.000000 0.000014
   26 C 2 YY 0.000000 0.000007 -0.026203 0.000000 -0.000099
   27 C 2 ZZ 0.000000 -0.000026 0.002313 0.000000 0.000086
   28 C 2 XY -0.019448 0.000012 0.000000 -0.027694 -0.000044
   29 C 2 XZ -0.000014 -0.018331 -0.000001 0.000024 0.000000
   30 C 2 YZ -0.000016 0.000000 0.000068 -0.000013 -0.035915
   31 O 3 S -0.030271 -0.000031 -0.002390 -0.003273 -0.000080
   32 O 3 S 0.071509 0.000098 0.002604 0.007782 -0.000088
   33 O 3 X -0.184294 -0.000133 0.284728 -0.200449 0.001051
   34 O 3 Y -0.196401 0.000110 -0.109339 0.248872 -0.000156
   35 O 3 Z -0.000570 0.255090 -0.000143 -0.000076 0.301127
   36 O 3 S 0.089603 0.000089 0.032022 0.028928 0.001852
   37 O 3 X -0.140973 -0.000134 0.211310 -0.157742 0.001288
   38 O 3 Y -0.143470 0.000072 -0.063628 0.207546 0.000223
   39 O 3 Z -0.000344 0.187711 -0.000178 -0.000152 0.274767
   40 O 3 XX -0.003622 0.000021 0.005393 -0.009413 -0.000033
   41 O 3 YY -0.006637 0.000016 -0.005041 0.013256 -0.000096
   42 O 3 ZZ 0.004237 -0.000029 -0.000853 -0.000401 -0.000126
   43 O 3 XY -0.013276 0.000001 0.009129 0.000181 0.000067
   44 O 3 XZ 0.000000 0.008063 -0.000015 0.000007 0.009642
   45 O 3 YZ -0.000020 0.015065 0.000010 -0.000028 0.013015
   46 O 4 S 0.030271 -0.000021 0.002390 -0.003273 0.000033
   47 O 4 S -0.071510 0.000053 -0.002603 0.007781 0.000084
   48 O 4 X -0.184285 0.000064 0.284727 0.200455 0.000675
   49 O 4 Y 0.196400 -0.000686 0.109331 0.248875 0.001172
   50 O 4 Z -0.001394 -0.255082 -0.000319 -0.000332 0.301154
   51 O 4 S -0.089602 0.000094 -0.032022 0.028932 -0.001145
   52 O 4 X -0.140967 0.000042 0.211310 0.157745 0.000663
   53 O 4 Y 0.143470 -0.000517 0.063621 0.207549 0.000761
   54 O 4 Z -0.001018 -0.187706 -0.000278 -0.000286 0.274793
   55 O 4 XX 0.003622 -0.000003 -0.005393 -0.009413 0.000035
   56 O 4 YY 0.006637 -0.000049 0.005041 0.013256 0.000117
   57 O 4 ZZ -0.004237 0.000051 0.000853 -0.000401 -0.000009
   58 O 4 XY -0.013276 0.000026 0.009129 -0.000181 0.000004
   59 O 4 XZ 0.000060 0.008063 0.000000 -0.000003 -0.009643
   60 O 4 YZ -0.000090 -0.015065 -0.000027 -0.000032 0.013016
   61 O 5 S 0.030273 0.000002 -0.002390 0.003273 0.000075
   62 O 5 S -0.071511 0.000051 0.002602 -0.007781 0.000193
   63 O 5 X 0.184285 -0.000025 0.284726 0.200453 -0.000771
   64 O 5 Y -0.196402 -0.001311 0.109326 0.248873 0.000819
   65 O 5 Z -0.001914 0.255079 0.000390 0.001085 -0.301131
   66 O 5 S -0.089610 -0.000176 0.032023 -0.028925 -0.002087
   67 O 5 X 0.140966 -0.000089 0.211310 0.157745 -0.001238
   68 O 5 Y -0.143470 -0.000944 0.063618 0.207546 0.001136
   69 O 5 Z -0.001499 0.187704 0.000244 0.000970 -0.274768
   70 O 5 XX 0.003622 0.000023 0.005393 0.009413 0.000060
   71 O 5 YY 0.006637 0.000117 -0.005040 -0.013256 0.000062
   72 O 5 ZZ -0.004236 -0.000091 -0.000853 0.000400 0.000225
   73 O 5 XY -0.013275 -0.000042 -0.009130 0.000181 0.000096
   74 O 5 XZ -0.000111 0.008063 -0.000019 -0.000001 -0.009642
   75 O 5 YZ 0.000140 -0.015064 -0.000031 -0.000090 0.013015
   76 O 6 S -0.030271 0.000012 0.002390 0.003273 -0.000028
   77 O 6 S 0.071509 0.000006 -0.002603 -0.007781 -0.000190
   78 O 6 X 0.184287 -0.000044 0.284728 -0.200448 -0.000383
   79 O 6 Y 0.196400 -0.000515 -0.109334 0.248873 0.000196
   80 O 6 Z -0.001090 -0.255083 0.000214 -0.000677 -0.301153
   81 O 6 S 0.089602 -0.000170 -0.032024 -0.028934 0.001377
   82 O 6 X 0.140969 -0.000003 0.211311 -0.157739 -0.000602
   83 O 6 Y 0.143469 -0.000355 -0.063623 0.207548 -0.000152
   84 O 6 Z -0.000826 -0.187707 0.000144 -0.000533 -0.274790
   85 O 6 XX -0.003622 -0.000001 -0.005393 0.009413 -0.000062
   86 O 6 YY -0.006637 0.000052 0.005041 -0.013256 -0.000083
   87 O 6 ZZ 0.004237 -0.000011 0.000853 0.000401 -0.000090
   88 O 6 XY -0.013276 0.000014 -0.009129 -0.000181 0.000032
   89 O 6 XZ 0.000051 0.008063 0.000005 0.000009 0.009643
   90 O 6 YZ 0.000070 0.015065 0.000005 0.000030 0.013016

                     21 22 23 24 25
                    0.0032 0.0143 0.0175 0.5340 0.7479
                     A A A A A
    1 C 1 S -0.022212 -0.000091 0.000000 0.000283 -0.001092
    2 C 1 S 0.049188 0.000238 -0.000001 -0.000073 -0.000891
    3 C 1 X 0.228187 0.000939 -0.000004 0.000217 -0.000869
    4 C 1 Y -0.000001 -0.000151 -0.024123 -0.000366 0.000935
    5 C 1 Z -0.000344 -0.000003 -0.000105 0.297256 -0.428008
    6 C 1 S 0.218842 0.000708 -0.000002 -0.003467 0.025822
    7 C 1 X 0.013344 0.000091 0.000001 -0.001078 -0.009435
    8 C 1 Y -0.000010 0.001608 0.035695 0.001446 0.002877
    9 C 1 Z 0.000056 0.000000 0.000046 0.403414 -0.734744
   10 C 1 XX 0.041072 0.000177 -0.000001 0.000117 -0.000438
   11 C 1 YY -0.037812 -0.000072 0.000001 0.000084 0.000016
   12 C 1 ZZ 0.003647 -0.000065 0.000000 -0.000057 0.000204
   13 C 1 XY 0.000000 0.000080 0.025503 -0.000014 0.000119
   14 C 1 XZ -0.000031 0.000000 0.000048 0.036402 0.008578
   15 C 1 YZ 0.000077 -0.032534 0.000077 0.000000 -0.000001
   16 C 2 S -0.022212 -0.000091 0.000000 -0.000243 0.000419
   17 C 2 S 0.049188 0.000238 -0.000001 0.000576 -0.001966
   18 C 2 X -0.228186 -0.000939 0.000004 -0.001317 0.002176
   19 C 2 Y 0.000000 0.000156 0.024122 0.000366 0.000935
   20 C 2 Z -0.000203 -0.000001 -0.000105 0.297248 0.428028
   21 C 2 S 0.218839 0.000708 -0.000004 0.002179 0.001395
   22 C 2 X -0.013341 -0.000091 0.000001 -0.001778 0.002130
   23 C 2 Y 0.000007 -0.001249 -0.035696 -0.001446 0.002877
   24 C 2 Z -0.000185 0.000000 0.000046 0.403399 0.734798
   25 C 2 XX 0.041072 0.000177 -0.000001 0.000137 -0.000240
   26 C 2 YY -0.037812 -0.000072 0.000000 -0.000031 -0.000078
   27 C 2 ZZ 0.003647 -0.000065 0.000000 -0.000043 -0.000075
   28 C 2 XY 0.000000 0.000085 0.025503 -0.000014 -0.000119
   29 C 2 XZ 0.000101 0.000000 -0.000048 -0.036402 0.008576
   30 C 2 YZ -0.000077 0.032531 -0.000226 0.000000 -0.000001
   31 O 3 S 0.002556 -0.000046 -0.000973 -0.000075 0.000572
   32 O 3 S 0.001588 0.000004 -0.000433 0.000052 -0.000416
   33 O 3 X -0.287533 -0.002069 -0.247195 -0.000132 0.000260
   34 O 3 Y 0.011704 0.001661 0.228993 0.000275 -0.001227
   35 O 3 Z -0.000764 0.308044 -0.000698 -0.217203 0.195309
   36 O 3 S -0.053393 0.000896 0.019353 0.001215 -0.009799
   37 O 3 X -0.258105 -0.001489 -0.195622 0.000267 -0.000237
   38 O 3 Y -0.004309 0.001477 0.186101 0.000481 -0.006069
   39 O 3 Z -0.000690 0.273574 -0.000647 -0.299443 0.325238
   40 O 3 XX -0.002647 -0.000068 -0.009414 0.000005 0.000204
   41 O 3 YY -0.000321 0.000030 0.009204 -0.000036 -0.000160
   42 O 3 ZZ 0.004317 -0.000072 -0.001601 -0.000048 0.000482
   43 O 3 XY -0.008778 -0.000020 -0.004481 0.000045 -0.000154
   44 O 3 XZ -0.000018 0.008279 0.000006 0.004409 -0.006055
   45 O 3 YZ -0.000042 0.013407 -0.000056 0.000289 -0.014583
   46 O 4 S 0.002556 0.000028 0.000973 0.000073 -0.000092
   47 O 4 S 0.001588 0.000053 0.000433 -0.000062 0.000340
   48 O 4 X 0.287531 0.000362 -0.247207 0.000683 -0.000693
   49 O 4 Y 0.011706 -0.001330 -0.228994 -0.000412 -0.000021
   50 O 4 Z 0.001753 -0.308012 0.002239 -0.217196 -0.195321
   51 O 4 S -0.053382 -0.000852 -0.019352 -0.001252 0.000221
   52 O 4 X 0.258100 0.000542 -0.195633 0.001224 -0.001338
   53 O 4 Y -0.004306 -0.001258 -0.186101 -0.000651 -0.000687
   54 O 4 Z 0.001623 -0.273546 0.002010 -0.299431 -0.325253
   55 O 4 XX -0.002647 0.000039 0.009414 0.000030 0.000008
   56 O 4 YY -0.000322 -0.000048 -0.009204 0.000010 0.000105
   57 O 4 ZZ 0.004316 0.000080 0.001601 0.000020 0.000013
   58 O 4 XY 0.008777 0.000049 -0.004482 0.000017 0.000011
   59 O 4 XZ -0.000060 0.008278 -0.000050 -0.004409 -0.006056
   60 O 4 YZ 0.000085 -0.013406 0.000103 0.000289 0.014583
   61 O 5 S 0.002556 0.000067 0.000973 0.000029 0.000797
   62 O 5 S 0.001588 -0.000057 0.000434 0.000165 -0.000809
   63 O 5 X -0.287534 -0.000286 0.247210 -0.000467 -0.000609
   64 O 5 Y -0.011710 0.002351 0.228995 0.000368 0.000892
   65 O 5 Z 0.001663 -0.308041 0.001056 -0.217201 0.195313
   66 O 5 S -0.053379 -0.001115 -0.019352 -0.001420 -0.012713
   67 O 5 X -0.258102 -0.000566 0.195635 -0.000666 -0.002026
   68 O 5 Y 0.004302 0.002140 0.186102 0.000887 0.006049
   69 O 5 Z 0.001520 -0.273570 0.000943 -0.299436 0.325256
   70 O 5 XX -0.002647 0.000032 0.009414 0.000093 0.000247
   71 O 5 YY -0.000322 -0.000114 -0.009204 0.000064 -0.000245
   72 O 5 ZZ 0.004316 0.000132 0.001601 0.000051 0.000591
   73 O 5 XY 0.008777 0.000072 -0.004482 -0.000016 0.000209
   74 O 5 XZ 0.000078 -0.008279 -0.000013 0.004409 -0.006054
   75 O 5 YZ -0.000079 0.013407 -0.000068 -0.000289 0.014580
   76 O 6 S 0.002556 -0.000007 -0.000973 -0.000031 0.000133
   77 O 6 S 0.001589 -0.000106 -0.000433 -0.000176 -0.000053
   78 O 6 X 0.287535 0.001993 0.247199 0.000348 0.000176
   79 O 6 Y -0.011708 -0.000639 -0.228999 -0.000231 -0.000314
   80 O 6 Z -0.000660 0.308019 -0.001881 -0.217198 -0.195317
   81 O 6 S -0.053391 0.000633 0.019353 0.001383 -0.002693
   82 O 6 X 0.258106 0.001513 0.195625 0.000290 0.000452
   83 O 6 Y 0.004307 -0.000595 -0.186106 -0.000717 0.000667
   84 O 6 Z -0.000574 0.273552 -0.001714 -0.299433 -0.325254
   85 O 6 XX -0.002647 -0.000075 -0.009414 -0.000058 0.000050
   86 O 6 YY -0.000321 -0.000037 0.009205 -0.000090 0.000021
   87 O 6 ZZ 0.004317 -0.000020 -0.001601 -0.000079 0.000122
   88 O 6 XY -0.008778 -0.000043 -0.004481 0.000012 -0.000066
   89 O 6 XZ 0.000035 -0.008278 0.000058 -0.004409 -0.006056
   90 O 6 YZ 0.000034 -0.013407 0.000091 -0.000289 -0.014583

                     26 27 28 29 30
                    0.8561 0.8611 0.8876 1.0221 1.1013
                     A A A A A
    1 C 1 S -0.047875 -0.116572 -0.000011 -0.101584 0.000001
    2 C 1 S -0.277106 0.059718 -0.000019 0.232045 -0.000011
    3 C 1 X -0.234304 0.155081 -0.000010 0.311607 0.000009
    4 C 1 Y -0.000024 -0.000016 0.210641 -0.000001 -0.210873
    5 C 1 Z 0.003779 0.003661 0.001402 0.000000 0.002515
    6 C 1 S 2.478939 2.242112 0.000351 1.930678 0.000022
    7 C 1 X -1.189568 -0.803139 -0.000133 2.987787 -0.000044
    8 C 1 Y -0.000138 -0.000062 1.217780 0.000011 -4.591495
    9 C 1 Z 0.008640 0.008847 0.004352 0.002621 -0.005488
   10 C 1 XX -0.043329 -0.015487 -0.000004 -0.022032 -0.000003
   11 C 1 YY 0.008516 0.026716 0.000003 -0.031760 0.000002
   12 C 1 ZZ -0.004036 0.018963 0.000000 0.032396 -0.000001
   13 C 1 XY -0.000003 -0.000002 0.034818 -0.000001 0.066453
   14 C 1 XZ -0.000117 -0.000042 -0.000041 -0.000056 0.000097
   15 C 1 YZ 0.000049 -0.000020 -0.000067 -0.000104 -0.000204
   16 C 2 S -0.048157 0.116460 0.000003 0.101583 0.000001
   17 C 2 S -0.276957 -0.060363 -0.000027 -0.232058 -0.000012
   18 C 2 X 0.233929 0.155622 0.000030 0.311618 0.000007
   19 C 2 Y -0.000024 -0.000017 0.210635 0.000000 0.210885
   20 C 2 Z -0.002919 -0.002605 -0.001401 0.001472 0.002515
   21 C 2 S 2.484342 -2.236321 0.000084 -1.930599 0.000030
   22 C 2 X 1.191427 -0.800345 0.000084 2.987814 -0.000035
   23 C 2 Y -0.000110 -0.000108 1.217683 -0.000028 4.591537
   24 C 2 Z -0.004595 -0.005089 -0.004351 0.003053 -0.005488
   25 C 2 XX -0.043365 0.015388 -0.000002 0.022030 -0.000001
   26 C 2 YY 0.008579 -0.026695 0.000000 0.031761 -0.000001
   27 C 2 ZZ -0.003991 -0.018973 -0.000002 -0.032396 -0.000001
   28 C 2 XY 0.000004 0.000002 -0.034819 0.000000 0.066450
   29 C 2 XZ -0.000268 -0.000164 -0.000041 0.000148 -0.000097
   30 C 2 YZ -0.000049 -0.000020 -0.000076 -0.000104 0.000182
   31 O 3 S 0.062127 0.062437 -0.053690 -0.022244 0.077735
   32 O 3 S -0.047753 -0.074871 0.104808 -0.002765 -0.026881
   33 O 3 X 0.017495 -0.046461 0.159569 -0.162764 0.031969
   34 O 3 Y -0.074309 -0.103876 0.027031 0.004726 0.047032
   35 O 3 Z -0.001330 -0.001385 -0.001003 -0.000525 0.001338
   36 O 3 S -1.212547 -1.050831 0.815240 0.669581 -2.458805
   37 O 3 X -0.082348 -0.202260 0.430286 -0.298417 -0.779540
   38 O 3 Y -0.689181 -0.600536 0.264395 0.413030 -0.704035
   39 O 3 Z -0.002109 -0.002358 -0.001927 -0.000955 0.002638
   40 O 3 XX 0.018481 0.017430 -0.006238 -0.011105 -0.001914
   41 O 3 YY -0.016798 -0.028686 0.014171 0.014279 -0.003472
   42 O 3 ZZ 0.044053 0.035930 -0.002599 -0.019539 0.042512
   43 O 3 XY -0.020627 -0.010590 0.009805 0.026880 -0.031154
   44 O 3 XZ 0.000157 0.000140 0.000041 -0.000114 -0.000088
   45 O 3 YZ 0.000159 0.000171 0.000042 0.000070 0.000257
   46 O 4 S 0.062276 -0.062285 -0.053694 0.022246 -0.077737
   47 O 4 S -0.047932 0.074743 0.104818 0.002759 0.026892
   48 O 4 X -0.017380 -0.046481 -0.159575 -0.162762 0.031959
   49 O 4 Y -0.074558 0.103702 0.027042 -0.004727 -0.047028
   50 O 4 Z 0.001169 0.000698 0.000164 -0.000328 0.000464
   51 O 4 S -1.215024 1.047885 0.815290 -0.669623 2.458812
   52 O 4 X 0.082831 -0.202007 -0.430298 -0.298406 -0.779554
   53 O 4 Y -0.690598 0.598889 0.264445 -0.413053 0.704042
   54 O 4 Z 0.002981 0.000754 0.000226 0.000063 -0.001860
   55 O 4 XX 0.018523 -0.017387 -0.006238 0.011105 0.001915
   56 O 4 YY -0.016867 0.028644 0.014175 -0.014281 0.003474
   57 O 4 ZZ 0.044139 -0.035828 -0.002600 0.019539 -0.042509
   58 O 4 XY 0.020652 -0.010540 -0.009805 0.026880 -0.031154
   59 O 4 XZ -0.000027 0.000044 -0.000004 -0.000057 0.000153
   60 O 4 YZ -0.000055 -0.000253 -0.000097 0.000161 0.000114
   61 O 5 S 0.062116 0.062431 0.053707 -0.022244 -0.077734
   62 O 5 S -0.047737 -0.074856 -0.104825 -0.002760 0.026879
   63 O 5 X 0.017525 -0.046440 -0.159572 -0.162759 -0.031966
   64 O 5 Y 0.074308 0.103877 0.027056 -0.004725 0.047028
   65 O 5 Z -0.001267 -0.000950 0.000133 -0.000377 -0.001463
   66 O 5 S -1.212362 -1.050752 -0.815562 0.669558 2.458755
   67 O 5 X -0.082260 -0.202212 -0.430328 -0.298416 0.779532
   68 O 5 Y 0.689130 0.600516 0.264585 -0.413020 -0.704013
   69 O 5 Z -0.000234 -0.000722 0.000912 -0.002140 -0.005289
   70 O 5 XX 0.018479 0.017430 0.006242 -0.011105 0.001915
   71 O 5 YY -0.016796 -0.028682 -0.014177 0.014281 0.003468
   72 O 5 ZZ 0.044049 0.035929 0.002609 -0.019538 -0.042513
   73 O 5 XY 0.020624 0.010588 0.009809 -0.026879 -0.031154
   74 O 5 XZ 0.000236 0.000138 0.000009 -0.000216 0.000066
   75 O 5 YZ -0.000347 -0.000377 -0.000128 0.000025 0.000016
   76 O 6 S 0.062265 -0.062293 0.053699 0.022245 0.077736
   77 O 6 S -0.047911 0.074756 -0.104819 0.002760 -0.026884
   78 O 6 X -0.017414 -0.046504 0.159565 -0.162762 -0.031960
   79 O 6 Y 0.074555 -0.103703 0.027044 0.004726 -0.047031
   80 O 6 Z 0.001105 0.001133 0.000706 -0.000180 -0.000590
   81 O 6 S -1.214880 1.048021 -0.815398 -0.669589 -2.458809
   82 O 6 X 0.082748 -0.202073 0.430285 -0.298419 0.779557
   83 O 6 Y 0.690556 -0.598925 0.264507 0.413043 0.704032
   84 O 6 Z 0.001102 0.002386 0.000789 -0.001121 -0.000791
   85 O 6 XX 0.018522 -0.017388 0.006239 0.011105 -0.001914
   86 O 6 YY -0.016863 0.028646 -0.014176 -0.014281 -0.003470
   87 O 6 ZZ 0.044138 -0.035830 0.002604 0.019539 0.042511
   88 O 6 XY -0.020650 0.010542 -0.009808 -0.026880 -0.031154
   89 O 6 XZ 0.000052 0.000046 0.000055 0.000046 -0.000130
   90 O 6 YZ 0.000243 0.000048 0.000073 -0.000065 -0.000127

                     31 32 33 34 35
                    1.1460 1.2575 1.2593 1.2604 1.2711
                     A A A A A
    1 C 1 S 0.000109 -0.041627 -0.049711 0.012827 0.000007
    2 C 1 S -0.003014 0.245687 0.877174 -0.198167 -0.000136
    3 C 1 X 0.000618 -0.736583 -0.327432 0.111901 0.000061
    4 C 1 Y 0.000225 0.000450 0.001513 0.007660 -0.669783
    5 C 1 Z 0.741124 -0.041069 -0.144382 -0.699175 -0.008253
    6 C 1 S -0.000097 1.123182 -0.668435 0.075835 0.000132
    7 C 1 X -0.001168 1.346461 0.186375 -0.124612 -0.000116
    8 C 1 Y 0.017349 -0.000490 -0.001510 -0.007457 0.720589
    9 C 1 Z -0.717527 0.083101 0.285242 1.369909 0.015980
   10 C 1 XX -0.000637 0.092904 0.067934 -0.019722 -0.000012
   11 C 1 YY -0.000356 -0.094416 -0.034171 0.013574 0.000015
   12 C 1 ZZ -0.000064 0.025813 0.091777 -0.020853 -0.000014
   13 C 1 XY -0.000158 0.000096 0.000323 0.001660 -0.164910
   14 C 1 XZ 0.015082 0.001122 0.002870 0.012262 -0.000001
   15 C 1 YZ 0.000000 -0.000226 -0.000168 0.000047 0.000328
   16 C 2 S 0.000012 0.040785 -0.051366 0.008170 0.000006
   17 C 2 S -0.001153 -0.231179 0.886681 -0.171529 -0.000122
   18 C 2 X -0.000080 -0.730929 0.356481 -0.030912 -0.000040
   19 C 2 Y -0.000225 0.000436 0.001492 0.007665 -0.669754
   20 C 2 Z 0.741114 0.041987 0.147270 0.698526 0.008252
   21 C 2 S 0.001562 -1.133528 -0.623816 0.200066 0.000128
   22 C 2 X -0.002764 1.343150 -0.241197 -0.031376 0.000003
   23 C 2 Y -0.017349 -0.000378 -0.001406 -0.007485 0.720538
   24 C 2 Z -0.717508 -0.081625 -0.287563 -1.369519 -0.015980
   25 C 2 XX -0.000037 -0.091764 0.071564 -0.009654 -0.000010
   26 C 2 YY -0.000125 0.093859 -0.038099 0.002225 0.000003
   27 C 2 ZZ -0.000133 -0.024295 0.092826 -0.017820 -0.000012
   28 C 2 XY -0.000158 -0.000093 -0.000321 -0.001661 0.164909
   29 C 2 XZ -0.015083 0.000533 0.002491 0.012376 -0.000001
   30 C 2 YZ -0.000001 -0.000223 0.000177 -0.000025 0.000152
   31 O 3 S -0.000314 0.017720 0.022624 -0.005819 0.010918
   32 O 3 S 0.000169 -0.079555 -0.033832 0.010877 0.022927
   33 O 3 X -0.000182 -0.073805 -0.021692 0.009848 -0.032452
   34 O 3 Y 0.000120 -0.131465 -0.183554 0.048495 -0.193453
   35 O 3 Z 0.061811 -0.006895 -0.023749 -0.115897 -0.001450
   36 O 3 S 0.009243 0.109932 0.026551 -0.016029 0.156361
   37 O 3 X 0.003197 -0.150798 -0.103335 0.030081 0.007907
   38 O 3 Y 0.003070 -0.109141 -0.117946 0.029452 -0.021900
   39 O 3 Z 0.073039 -0.009828 -0.034007 -0.162508 -0.001581
   40 O 3 XX 0.000132 -0.061749 -0.025556 0.008327 0.041827
   41 O 3 YY 0.000024 0.086849 0.089362 -0.025231 0.077827
   42 O 3 ZZ -0.000201 -0.032439 -0.015565 0.005246 -0.012635
   43 O 3 XY 0.000158 0.018968 0.037091 -0.010101 0.083613
   44 O 3 XZ 0.015269 -0.002219 -0.007754 -0.037256 -0.000559
   45 O 3 YZ 0.044604 -0.001953 -0.006652 -0.031787 -0.000515
   46 O 4 S 0.000237 -0.017351 0.023301 -0.003961 0.010917
   47 O 4 S -0.000130 0.078898 -0.036880 0.002585 0.022939
   48 O 4 X -0.000052 -0.073468 0.024810 -0.000771 0.032460
   49 O 4 Y 0.000361 0.128640 -0.188748 0.033950 -0.193455
   50 O 4 Z 0.061815 0.006752 0.024506 0.115750 0.001487
   51 O 4 S -0.007831 -0.109684 0.031698 -0.000347 0.156382
   52 O 4 X 0.002968 -0.149029 0.109146 -0.014073 -0.007911
   53 O 4 Y -0.001936 0.107113 -0.121735 0.019839 -0.021870
   54 O 4 Z 0.073052 0.009649 0.034415 0.162432 0.001784
   55 O 4 XX -0.000016 0.061249 -0.027944 0.001767 0.041828
   56 O 4 YY 0.000108 -0.085461 0.092915 -0.015041 0.077838
   57 O 4 ZZ -0.000007 0.032170 -0.016878 0.001530 -0.012634
   58 O 4 XY 0.000000 0.018455 -0.037933 0.007565 -0.083615
   59 O 4 XZ -0.015268 -0.002237 -0.007760 -0.037257 -0.000275
   60 O 4 YZ 0.044603 0.002129 0.006511 0.031810 0.000129
   61 O 5 S 0.000240 0.017734 0.022672 -0.005569 -0.010922
   62 O 5 S -0.000169 -0.079519 -0.033720 0.011443 -0.022928
   63 O 5 X 0.000273 -0.073833 -0.021777 0.009418 0.032480
   64 O 5 Y -0.000434 0.131713 0.184383 -0.044280 -0.193515
   65 O 5 Z 0.061822 -0.006405 -0.023297 -0.116017 -0.001599
   66 O 5 S -0.008051 0.110062 0.026855 -0.014595 -0.156456
   67 O 5 X -0.002518 -0.150802 -0.103399 0.029718 -0.007893
   68 O 5 Y 0.001990 0.109198 0.118190 -0.028204 -0.021877
   69 O 5 Z 0.073067 -0.009604 -0.033671 -0.162580 -0.001961
   70 O 5 XX 0.000058 -0.061699 -0.025395 0.009147 -0.041822
   71 O 5 YY 0.000225 0.086933 0.089644 -0.023777 -0.077869
   72 O 5 ZZ -0.000172 -0.032439 -0.015567 0.005221 0.012640
   73 O 5 XY -0.000093 -0.019059 -0.037394 0.008543 0.083632
   74 O 5 XZ 0.015267 -0.002295 -0.007844 -0.037236 -0.000056
   75 O 5 YZ -0.044603 0.002325 0.006984 0.031700 -0.000141
   76 O 6 S -0.000317 -0.017335 0.023351 -0.003711 -0.010923
   77 O 6 S 0.000207 0.078931 -0.036765 0.003151 -0.022931
   78 O 6 X 0.000403 -0.073450 0.024885 -0.000339 -0.032463
   79 O 6 Y -0.000046 -0.128402 0.189566 -0.029733 -0.193504
   80 O 6 Z 0.061820 0.007234 0.024035 0.115818 0.001561
   81 O 6 S 0.009463 -0.109652 0.031906 0.001112 -0.156383
   82 O 6 X -0.002747 -0.148994 0.109234 -0.013718 0.007885
   83 O 6 Y -0.003125 -0.107029 0.121997 -0.018596 -0.021903
   84 O 6 Z 0.073050 0.009867 0.034074 0.162491 0.001758
   85 O 6 XX 0.000058 0.061294 -0.027786 0.002587 -0.041822
   86 O 6 YY -0.000093 -0.085380 0.093195 -0.013586 -0.077861
   87 O 6 ZZ -0.000036 0.032170 -0.016877 0.001504 0.012637
   88 O 6 XY 0.000064 -0.018368 0.038231 -0.006005 -0.083625
   89 O 6 XZ -0.015267 -0.002162 -0.007853 -0.037242 -0.000340
   90 O 6 YZ -0.044603 -0.001762 -0.006857 -0.031759 -0.000245

                     36 37 38 39 40
                    1.3250 1.3602 1.4940 1.5081 1.5382
                     A A A A A
    1 C 1 S -0.034089 0.000002 -0.000004 0.038848 -0.046206
    2 C 1 S -0.367902 -0.000005 -0.000018 0.286089 -0.035211
    3 C 1 X -0.518901 0.000028 0.000010 -0.058092 0.134053
    4 C 1 Y 0.000016 0.782717 0.278920 0.000017 -0.000008
    5 C 1 Z -0.000598 0.000535 0.000337 0.000596 -0.000810
    6 C 1 S -0.443574 -0.000021 -0.000021 -0.468574 -1.171847
    7 C 1 X 1.274312 -0.000057 -0.000029 0.100146 -0.701840
    8 C 1 Y -0.000036 -1.931404 -0.040020 0.000003 0.000005
    9 C 1 Z -0.000621 -0.001035 -0.000316 -0.001340 -0.000058
   10 C 1 XX -0.122565 0.000000 -0.000007 0.090211 -0.064235
   11 C 1 YY -0.118261 0.000006 -0.000018 0.154806 -0.225776
   12 C 1 ZZ 0.045686 -0.000004 0.000008 -0.079192 0.083358
   13 C 1 XY 0.000000 0.080397 -0.181809 -0.000009 0.000004
   14 C 1 XZ -0.000220 0.000221 -0.000119 -0.000485 0.000780
   15 C 1 YZ -0.000252 -0.000583 0.000537 0.000317 -0.000480
   16 C 2 S -0.034089 0.000001 -0.000001 0.038850 0.046205
   17 C 2 S -0.367893 -0.000009 -0.000015 0.286147 0.035200
   18 C 2 X 0.518893 -0.000009 -0.000001 0.058084 0.134055
   19 C 2 Y -0.000021 -0.782740 0.278922 0.000014 -0.000007
   20 C 2 Z -0.000508 0.000535 -0.000337 -0.000017 0.000239
   21 C 2 S -0.443611 0.000055 0.000068 -0.468765 1.171865
   22 C 2 X -1.274312 0.000005 -0.000012 -0.100064 -0.701836
   23 C 2 Y 0.000046 1.931425 -0.040025 -0.000007 0.000007
   24 C 2 Z 0.000892 -0.001035 0.000316 0.000568 -0.001594
   25 C 2 XX -0.122566 0.000003 -0.000003 0.090212 0.064234
   26 C 2 YY -0.118265 0.000002 -0.000003 0.154816 0.225772
   27 C 2 ZZ 0.045689 -0.000003 0.000002 -0.079192 -0.083359
   28 C 2 XY 0.000003 0.080404 0.181809 0.000012 -0.000003
   29 C 2 XZ -0.000215 -0.000221 -0.000119 0.000320 -0.000227
   30 C 2 YZ 0.000252 0.000050 0.000136 -0.000317 -0.000480
   31 O 3 S -0.002276 -0.011347 -0.002413 -0.016905 0.005050
   32 O 3 S -0.019002 0.122758 0.274397 -0.369022 0.179778
   33 O 3 X -0.243562 0.125115 -0.243535 -0.028911 -0.139844
   34 O 3 Y 0.028665 0.128748 -0.245310 0.364823 -0.387434
   35 O 3 Z -0.000717 0.000693 0.000419 0.000358 0.000018
   36 O 3 S 0.400809 -0.809520 -0.364066 0.818267 -0.245126
   37 O 3 X -0.020112 -0.085919 0.319455 -0.019800 0.378005
   38 O 3 Y 0.245544 0.043943 0.485413 -0.370868 0.504034
   39 O 3 Z 0.000047 -0.000164 -0.000387 0.000123 -0.000316
   40 O 3 XX 0.006882 -0.027756 0.129174 -0.139296 0.080830
   41 O 3 YY 0.046314 -0.019965 0.111885 -0.176467 0.141607
   42 O 3 ZZ -0.004736 0.070811 0.099932 -0.168943 0.076481
   43 O 3 XY 0.031358 -0.082759 0.007544 -0.019529 0.015286
   44 O 3 XZ -0.000056 0.000080 -0.000020 -0.000036 0.000102
   45 O 3 YZ 0.000043 0.000200 -0.000034 -0.000030 -0.000096
   46 O 4 S -0.002276 0.011347 -0.002413 -0.016905 -0.005050
   47 O 4 S -0.019001 -0.122752 0.274384 -0.369033 -0.179784
   48 O 4 X 0.243572 0.125101 0.243525 0.028906 -0.139850
   49 O 4 Y 0.028658 -0.128753 -0.245287 0.364823 0.387442
   50 O 4 Z -0.000052 0.000414 0.000478 -0.000451 -0.000047
   51 O 4 S 0.400844 0.809503 -0.364056 0.818292 0.245132
   52 O 4 X 0.020102 -0.085921 -0.319427 0.019803 0.378012
   53 O 4 Y 0.245549 -0.043945 0.485378 -0.370873 -0.504051
   54 O 4 Z -0.000420 -0.000322 -0.000972 0.000299 0.000723
   55 O 4 XX 0.006886 0.027760 0.129167 -0.139296 -0.080833
   56 O 4 YY 0.046316 0.019964 0.111875 -0.176471 -0.141609
   57 O 4 ZZ -0.004737 -0.070809 0.099927 -0.168950 -0.076483
   58 O 4 XY -0.031363 -0.082759 -0.007542 0.019527 0.015286
   59 O 4 XZ 0.000101 0.000290 0.000053 0.000059 -0.000080
   60 O 4 YZ -0.000153 -0.000204 0.000018 0.000101 0.000008
   61 O 5 S -0.002276 0.011345 0.002415 -0.016904 0.005050
   62 O 5 S -0.019014 -0.122757 -0.274346 -0.369052 0.179805
   63 O 5 X -0.243566 -0.125102 0.243529 -0.028880 -0.139861
   64 O 5 Y -0.028660 0.128745 -0.245245 -0.364851 0.387450
   65 O 5 Z -0.000918 -0.000691 -0.000744 0.000262 0.001267
   66 O 5 S 0.400847 0.809512 0.363972 0.818302 -0.245173
   67 O 5 X -0.020111 0.085933 -0.319422 -0.019841 0.378023
   68 O 5 Y -0.245538 0.043935 0.485332 0.370922 -0.504060
   69 O 5 Z -0.000517 0.000069 0.001593 0.000295 -0.001913
   70 O 5 XX 0.006881 0.027757 -0.129153 -0.139310 0.080841
   71 O 5 YY 0.046310 0.019955 -0.111855 -0.176478 0.141616
   72 O 5 ZZ -0.004741 -0.070809 -0.099909 -0.168953 0.076491
   73 O 5 XY -0.031360 -0.082754 0.007540 0.019528 -0.015285
   74 O 5 XZ -0.000136 -0.000400 0.000062 -0.000077 0.000078
   75 O 5 YZ 0.000123 0.000530 0.000001 -0.000034 0.000281
   76 O 6 S -0.002277 -0.011347 0.002415 -0.016905 -0.005050
   77 O 6 S -0.018997 0.122755 -0.274349 -0.369066 -0.179777
   78 O 6 X 0.243566 -0.125112 -0.243537 0.028874 -0.139840
   79 O 6 Y -0.028667 -0.128755 -0.245264 -0.364856 -0.387431
   80 O 6 Z 0.000149 -0.000412 -0.000153 -0.000355 0.001202
   81 O 6 S 0.400809 -0.809525 0.363965 0.818343 0.245115
   82 O 6 X 0.020107 0.085922 0.319447 0.019841 0.378002
   83 O 6 Y -0.245550 -0.043938 0.485364 0.370933 0.504032
   84 O 6 Z 0.000144 0.000227 -0.000235 0.000127 -0.000873
   85 O 6 XX 0.006885 -0.027760 -0.129155 -0.139313 -0.080829
   86 O 6 YY 0.046315 -0.019966 -0.111861 -0.176485 -0.141606
   87 O 6 ZZ -0.004735 0.070811 -0.099911 -0.168961 -0.076479
   88 O 6 XY 0.031359 -0.082761 -0.007541 -0.019529 -0.015286
   89 O 6 XZ 0.000022 0.000030 -0.000011 0.000019 -0.000055
   90 O 6 YZ -0.000013 0.000125 -0.000017 -0.000037 0.000177

                     41 42 43 44 45
                    1.5682 1.6392 1.6605 1.7013 1.7099
                     A A A A A
    1 C 1 S -0.034222 -0.000090 -0.015237 -0.000024 -0.000018
    2 C 1 S -1.279383 -0.002125 0.114469 0.001102 0.000120
    3 C 1 X -0.212772 -0.000187 0.273518 0.001861 0.000219
    4 C 1 Y 0.000002 0.000056 -0.000008 0.003521 0.075853
    5 C 1 Z -0.000275 0.000000 -0.001296 0.000126 0.016092
    6 C 1 S 5.274761 0.005492 -0.528509 -0.002328 -0.000718
    7 C 1 X 2.167748 0.001621 -0.636313 -0.005154 0.000262
    8 C 1 Y 0.000024 -0.018961 0.000220 -0.080289 -1.885423
    9 C 1 Z 0.004836 -0.000011 0.003808 -0.000465 -0.056297
   10 C 1 XX 0.022543 0.000103 0.177458 0.001318 0.000159
   11 C 1 YY -0.075680 -0.000339 -0.194233 -0.000946 -0.000150
   12 C 1 ZZ -0.049457 -0.000061 -0.016976 -0.000394 -0.000061
   13 C 1 XY 0.000004 -0.001756 0.000020 -0.007080 -0.153247
   14 C 1 XZ -0.000075 -0.000010 0.000966 -0.000078 -0.006029
   15 C 1 YZ -0.000096 -0.034833 -0.000010 -0.074336 0.005610
   16 C 2 S 0.034220 0.000090 -0.015237 -0.000024 -0.000003
   17 C 2 S 1.279366 0.002125 0.114505 0.001103 0.000167
   18 C 2 X -0.212766 -0.000186 -0.273523 -0.001862 -0.000278
   19 C 2 Y -0.000004 0.000489 0.000002 -0.001897 -0.076036
   20 C 2 Z -0.000256 0.000007 -0.000214 0.000139 0.016092
   21 C 2 S -5.274737 -0.005490 -0.528718 -0.002332 -0.000861
   22 C 2 X 2.167730 0.001619 0.636314 0.005166 0.001062
   23 C 2 Y -0.000010 0.013869 -0.000200 0.075381 1.885984
   24 C 2 Z 0.002348 -0.000023 0.000219 -0.000508 -0.056295
   25 C 2 XX -0.022552 -0.000104 0.177457 0.001318 0.000183
   26 C 2 YY 0.075680 0.000340 -0.194234 -0.000946 -0.000173
   27 C 2 ZZ 0.049460 0.000061 -0.016977 -0.000394 -0.000008
   28 C 2 XY 0.000004 -0.001694 0.000019 -0.006293 -0.153326
   29 C 2 XZ -0.000123 0.000007 -0.000470 0.000078 0.006030
   30 C 2 YZ -0.000096 -0.034844 0.000009 0.074478 -0.002420
   31 O 3 S 0.005512 0.000382 -0.013616 0.000972 0.023814
   32 O 3 S 0.204323 0.004122 -0.183837 0.005837 0.145746
   33 O 3 X -0.136832 -0.001177 -0.353093 -0.006893 -0.150576
   34 O 3 Y 0.142177 -0.004414 -0.052100 -0.017581 -0.383749
   35 O 3 Z -0.002693 0.491586 0.001253 0.484080 -0.089719
   36 O 3 S -0.805764 -0.017598 0.439484 -0.047822 -1.138088
   37 O 3 X -0.151391 -0.001949 0.729394 -0.001076 -0.079258
   38 O 3 Y -0.198145 0.003832 0.137562 0.018781 0.400916
   39 O 3 Z 0.001876 -0.538624 -0.001998 -0.564542 0.114076
   40 O 3 XX 0.000786 0.001764 -0.079171 0.003847 0.094702
   41 O 3 YY 0.022214 0.001524 0.002047 0.001532 0.031864
   42 O 3 ZZ 0.153575 0.002193 -0.071196 0.005023 0.119673
   43 O 3 XY -0.022241 0.000439 -0.047591 0.001008 0.026788
   44 O 3 XZ -0.000048 -0.009338 0.000321 0.014055 -0.006026
   45 O 3 YZ 0.000167 0.030475 -0.000417 0.037604 -0.001214
   46 O 4 S -0.005512 -0.000259 -0.013610 -0.001125 -0.023850
   47 O 4 S -0.204323 -0.002854 -0.183793 -0.008143 -0.146229
   48 O 4 X -0.136838 -0.004995 0.353111 -0.006395 -0.149596
   49 O 4 Y -0.142193 0.003475 -0.052219 0.014464 0.383776
   50 O 4 Z -0.001040 0.491543 0.006210 -0.485642 -0.049935
   51 O 4 S 0.805763 0.012310 0.439255 0.050330 1.139691
   52 O 4 X -0.151383 0.003564 -0.729368 -0.005034 -0.081115
   53 O 4 Y 0.198162 -0.003227 0.137701 -0.013962 -0.400802
   54 O 4 Z 0.000676 -0.538591 -0.007017 0.566516 0.065257
   55 O 4 XX -0.000786 -0.001309 -0.079143 -0.004779 -0.094966
   56 O 4 YY -0.022213 -0.001248 0.002070 -0.002303 -0.031792
   57 O 4 ZZ -0.153574 -0.001488 -0.071174 -0.005277 -0.119919
   58 O 4 XY -0.022241 0.000262 0.047585 0.001447 0.026946
   59 O 4 XZ 0.000125 0.009334 -0.000293 0.014158 0.004300
   60 O 4 YZ -0.000266 0.030475 -0.000062 -0.037632 0.002369
   61 O 5 S 0.005514 -0.000411 -0.013609 -0.001125 -0.023865
   62 O 5 S 0.204349 -0.004319 -0.183766 -0.007838 -0.146442
   63 O 5 X -0.136828 -0.001052 -0.353126 0.002192 0.150409
   64 O 5 Y -0.142155 -0.004071 0.052186 -0.016657 -0.383101
   65 O 5 Z -0.000771 -0.491631 0.007814 -0.485170 -0.040585
   66 O 5 S -0.805842 0.017013 0.439143 0.051748 1.140304
   67 O 5 X -0.151407 0.004408 0.729364 0.010779 0.080023
   68 O 5 Y 0.198133 0.003143 -0.137645 0.017468 0.399699
   69 O 5 Z 0.000097 0.538657 -0.009477 0.565873 0.052283
   70 O 5 XX 0.000798 -0.002101 -0.079136 -0.005001 -0.094982
   71 O 5 YY 0.022227 -0.001788 0.002070 -0.001606 -0.031889
   72 O 5 ZZ 0.153583 -0.001769 -0.071156 -0.005561 -0.119996
   73 O 5 XY 0.022239 0.000502 0.047584 0.001751 0.026948
   74 O 5 XZ -0.000139 0.009337 0.000336 -0.014128 -0.003553
   75 O 5 YZ -0.000686 0.030470 0.000233 0.037581 -0.003526
   76 O 6 S -0.005513 0.000287 -0.013617 0.000972 0.023828
   77 O 6 S -0.204338 0.003052 -0.183857 0.006144 0.145882
   78 O 6 X -0.136854 0.002762 0.353054 0.011102 0.150498
   79 O 6 Y 0.142180 0.003132 0.052141 0.015381 0.383579
   80 O 6 Z 0.000881 -0.491583 -0.000358 0.484528 -0.080369
   81 O 6 S 0.805803 -0.011727 0.439563 -0.046416 -1.139016
   82 O 6 X -0.151369 -0.001099 -0.729362 -0.004678 0.079404
   83 O 6 Y -0.198151 -0.002537 -0.137630 -0.015264 -0.400623
   84 O 6 Z -0.001103 0.538632 0.000470 -0.565142 0.101104
   85 O 6 XX -0.000793 0.001646 -0.079175 0.003626 0.094773
   86 O 6 YY -0.022221 0.001513 0.002045 0.002230 0.031791
   87 O 6 ZZ -0.153579 0.001063 -0.071208 0.004740 0.119809
   88 O 6 XY 0.022240 0.000325 -0.047593 0.000704 0.026853
   89 O 6 XZ 0.000217 -0.009334 -0.000278 -0.014085 0.005279
   90 O 6 YZ -0.000254 0.030472 0.000246 -0.037658 0.000057

                     46 47 48 49 50
                    1.7127 1.7205 1.8047 1.8436 1.8824
                     A A A A A
    1 C 1 S -0.000119 0.000000 0.000288 0.000002 0.029574
    2 C 1 S 0.001157 0.000013 0.002254 0.000016 0.593145
    3 C 1 X 0.002005 0.000009 0.000524 0.000006 0.230080
    4 C 1 Y -0.010407 -0.172111 0.000150 -0.020826 -0.000002
    5 C 1 Z 0.121083 0.000242 0.207384 0.000442 0.001209
    6 C 1 S -0.005707 -0.000043 0.008800 0.000012 -4.037903
    7 C 1 X 0.000802 -0.000049 -0.001198 -0.000103 -2.844879
    8 C 1 Y 0.251794 0.516788 0.000402 0.626833 -0.000022
    9 C 1 Z -0.419110 -0.000771 -1.045947 -0.000882 -0.008988
   10 C 1 XX 0.001435 0.000006 0.000508 -0.000002 0.063746
   11 C 1 YY -0.001182 -0.000003 0.000929 0.000008 -0.079726
   12 C 1 ZZ -0.000619 -0.000003 -0.000797 -0.000003 0.019832
   13 C 1 XY 0.020457 0.053520 -0.000363 -0.037899 0.000002
   14 C 1 XZ -0.038346 0.000186 0.056653 0.000816 0.001906
   15 C 1 YZ -0.000664 -0.000742 0.000003 -0.001314 0.000596
   16 C 2 S -0.000016 0.000000 0.000158 0.000000 -0.029555
   17 C 2 S 0.001463 -0.000003 0.001332 -0.000007 -0.593073
   18 C 2 X -0.002408 -0.000004 -0.001281 0.000000 0.230037
   19 C 2 Y 0.010435 -0.172054 0.000150 0.020826 0.000002
   20 C 2 Z 0.121089 -0.000238 -0.207386 0.000442 0.000681
   21 C 2 S -0.006523 0.000049 0.002091 0.000120 4.039180
   22 C 2 X 0.008954 -0.000002 0.010282 -0.000016 -2.844063
   23 C 2 Y -0.251880 0.515572 0.000402 -0.626825 0.000013
   24 C 2 Z -0.419112 0.000757 1.045979 -0.000883 -0.003510
   25 C 2 XX 0.001625 0.000004 0.000772 0.000000 -0.063749
   26 C 2 YY -0.001426 -0.000003 -0.000469 0.000002 0.079769
   27 C 2 ZZ -0.000171 -0.000002 0.000051 -0.000001 -0.019816
   28 C 2 XY 0.020468 -0.053427 0.000363 -0.037892 0.000000
   29 C 2 XZ 0.038351 0.000186 0.056652 -0.000816 -0.001393
   30 C 2 YZ 0.000240 0.000109 -0.000001 -0.000112 0.000595
   31 O 3 S -0.003334 0.001374 0.000080 -0.012843 -0.001956
   32 O 3 S -0.021282 0.040190 0.002135 -0.026254 -0.120541
   33 O 3 X 0.018548 -0.380154 0.000675 0.457462 -0.381835
   34 O 3 Y 0.049214 0.242301 0.000072 -0.148096 0.185533
   35 O 3 Z -0.483686 0.004004 -0.470669 -0.000125 -0.003701
   36 O 3 S 0.158429 0.126101 -0.005275 0.407608 0.225304
   37 O 3 X 0.014700 0.528936 -0.001088 -0.492433 0.888796
   38 O 3 Y -0.049850 -0.391468 -0.001497 0.306061 -0.263948
   39 O 3 Z 0.624073 -0.004788 0.782004 -0.000163 0.007025
   40 O 3 XX -0.013505 -0.021185 0.000478 0.053606 -0.055559
   41 O 3 YY -0.003928 0.088500 0.000402 -0.068369 0.032987
   42 O 3 ZZ -0.016933 -0.031269 0.000729 -0.048228 -0.055507
   43 O 3 XY -0.004188 -0.022579 0.000152 0.040515 -0.040669
   44 O 3 XZ -0.036411 0.000103 -0.023601 0.000498 -0.000118
   45 O 3 YZ 0.008159 0.000426 -0.049014 -0.000039 -0.001486
   46 O 4 S 0.003039 0.001388 0.000069 0.012846 0.001982
   47 O 4 S 0.017150 0.040269 0.001139 0.026291 0.120933
   48 O 4 X 0.023344 0.380240 0.001578 0.457471 -0.381780
   49 O 4 Y -0.051136 0.242058 0.001977 0.148110 -0.185392
   50 O 4 Z -0.487872 -0.000410 0.470686 -0.000470 -0.000848
   51 O 4 S -0.147332 0.125394 -0.005648 -0.407727 -0.226587
   52 O 4 X 0.003776 -0.528868 -0.003202 -0.492439 0.888767
   53 O 4 Y 0.053953 -0.391209 -0.004301 -0.306112 0.263425
   54 O 4 Z 0.629281 0.000250 -0.782023 0.001294 0.002165
   55 O 4 XX 0.011547 -0.021130 -0.000121 -0.053596 0.055635
   56 O 4 YY 0.003784 0.088510 0.000463 0.068376 -0.032885
   57 O 4 ZZ 0.015315 -0.031193 0.000651 0.048243 0.055675
   58 O 4 XY -0.003094 0.022564 0.000053 0.040511 -0.040693
   59 O 4 XZ 0.036609 0.000035 -0.023605 -0.000188 0.000216
   60 O 4 YZ 0.007767 -0.000197 0.049013 -0.000297 -0.000556
   61 O 5 S 0.002932 -0.001374 0.000141 0.012847 -0.001958
   62 O 5 S 0.015870 -0.040192 0.002913 0.026308 -0.120561
   63 O 5 X -0.020709 0.380134 -0.000174 -0.457484 -0.381823
   64 O 5 Y 0.054293 0.242308 0.000424 -0.148120 -0.185514
   65 O 5 Z -0.489074 -0.004684 -0.470669 -0.001106 -0.002562
   66 O 5 S -0.141519 -0.126099 -0.006451 -0.407777 0.225379
   67 O 5 X -0.007146 -0.528890 -0.000219 0.492464 0.888786
   68 O 5 Y -0.059187 -0.391473 0.001166 0.306137 0.263901
   69 O 5 Z 0.630955 0.005880 0.782006 0.003118 0.005158
   70 O 5 XX 0.011228 0.021182 0.000544 -0.053592 -0.055560
   71 O 5 YY 0.003668 -0.088499 0.000733 0.068379 0.032970
   72 O 5 ZZ 0.014539 0.031269 0.001071 0.048252 -0.055509
   73 O 5 XY -0.002840 -0.022577 -0.000071 0.040512 0.040665
   74 O 5 XZ -0.036711 -0.000085 -0.023602 -0.000238 0.000723
   75 O 5 YZ -0.007611 0.000155 0.049013 0.000634 0.001334
   76 O 6 S -0.003226 -0.001388 0.000129 -0.012844 0.001982
   77 O 6 S -0.019989 -0.040266 0.001918 -0.026261 0.120940
   78 O 6 X -0.015778 -0.380229 0.002427 -0.457475 -0.381760
   79 O 6 Y -0.052450 0.242056 -0.001481 0.148104 0.185380
   80 O 6 Z -0.484905 0.001058 0.470681 -0.000761 0.000290
   81 O 6 S 0.152663 -0.125412 -0.006825 0.407631 -0.226620
   82 O 6 X -0.018258 0.528849 -0.004071 0.492458 0.888746
   83 O 6 Y 0.055211 -0.391201 0.003970 -0.306080 -0.263396
   84 O 6 Z 0.625775 -0.001299 -0.782022 0.001661 0.000297
   85 O 6 XX -0.013194 0.021128 -0.000055 0.053601 0.055632
   86 O 6 YY -0.003785 -0.088508 0.000794 -0.068370 -0.032876
   87 O 6 ZZ -0.016166 0.031196 0.000993 -0.048229 0.055676
   88 O 6 XY -0.003943 0.022562 -0.000134 0.040513 0.040692
   89 O 6 XZ 0.036512 -0.000015 -0.023603 -0.000072 -0.000625
   90 O 6 YZ -0.008007 0.000074 -0.049011 0.000377 0.000405

                     51 52 53 54 55
                    1.9097 2.0068 2.0895 2.1689 2.2812
                     A A A A A
    1 C 1 S 0.033461 -0.000055 -0.000131 -0.000018 -0.026574
    2 C 1 S 0.109280 -0.000586 -0.001909 0.000329 -0.340082
    3 C 1 X 0.092883 -0.001911 -0.000674 0.000173 -0.062966
    4 C 1 Y 0.000001 -0.000176 -0.000639 0.000536 0.000000
    5 C 1 Z -0.000543 0.062477 0.000000 -0.000001 0.000431
    6 C 1 S 2.604180 0.000170 0.006862 0.002963 -0.649521
    7 C 1 X -1.652459 0.008516 0.009411 -0.002044 3.107576
    8 C 1 Y -0.000062 -0.001490 -0.013219 0.005530 -0.000026
    9 C 1 Z 0.008917 -0.197409 -0.000019 0.000017 -0.006947
   10 C 1 XX -0.015956 -0.001436 -0.000170 -0.000540 0.037701
   11 C 1 YY 0.062243 0.002192 -0.001029 0.001456 -0.159044
   12 C 1 ZZ 0.059579 -0.000908 0.001065 -0.000829 0.121312
   13 C 1 XY 0.000002 -0.000686 0.002724 -0.002387 -0.000005
   14 C 1 XZ 0.001984 0.535828 0.000002 -0.000001 0.002036
   15 C 1 YZ 0.000502 0.000013 0.460312 -0.412226 -0.001080
   16 C 2 S 0.033477 -0.000285 0.000131 -0.000018 0.026575
   17 C 2 S 0.109627 0.000141 0.001909 0.000329 0.340118
   18 C 2 X -0.093018 -0.000487 -0.000674 -0.000173 -0.062985
   19 C 2 Y -0.000001 0.000176 0.000009 0.000192 0.000003
   20 C 2 Z 0.001766 0.062471 -0.000004 0.000000 -0.000648
   21 C 2 S 2.601802 -0.028615 -0.006862 0.002962 0.649485
   22 C 2 X 1.653986 -0.009766 0.009412 0.002044 3.107605
   23 C 2 Y 0.000039 0.001491 0.006229 -0.006171 0.000040
   24 C 2 Z -0.007908 -0.197389 0.000019 0.000001 0.007976
   25 C 2 XX -0.015910 0.001329 0.000170 -0.000540 -0.037709
   26 C 2 YY 0.062192 -0.001001 0.001029 0.001456 0.159053
   27 C 2 ZZ 0.059579 -0.001290 -0.001065 -0.000829 -0.121313
   28 C 2 XY -0.000005 -0.000687 -0.000392 -0.000275 0.000001
   29 C 2 XZ -0.002946 -0.535824 -0.000003 0.000006 -0.003502
   30 C 2 YZ -0.000502 0.000005 0.460328 0.412243 -0.001080
   31 O 3 S 0.050297 -0.000010 0.000275 -0.000060 -0.057243
   32 O 3 S 0.761772 -0.001055 0.004632 -0.001451 -0.938000
   33 O 3 X -0.105443 0.000343 0.002050 -0.001167 -0.000949
   34 O 3 Y 0.270178 -0.001615 0.000371 0.000163 -0.127285
   35 O 3 Z 0.000744 -0.018024 0.064030 -0.108039 -0.000276
   36 O 3 S -2.538539 0.002901 -0.013997 0.004039 3.008726
   37 O 3 X 0.064407 -0.002827 -0.005559 0.001797 0.075909
   38 O 3 Y -1.035642 0.003217 -0.002778 0.000621 1.086771
   39 O 3 Z -0.001160 0.180195 0.079574 -0.007035 0.000899
   40 O 3 XX 0.133435 0.001388 0.000022 0.001241 -0.197538
   41 O 3 YY 0.206637 -0.001720 0.002143 -0.001410 -0.301644
   42 O 3 ZZ 0.332397 -0.000451 0.001645 -0.000831 -0.174740
   43 O 3 XY 0.051096 0.000845 -0.000144 0.000636 -0.091896
   44 O 3 XZ 0.000545 0.021713 -0.199137 0.223063 -0.001838
   45 O 3 YZ -0.000962 -0.196968 -0.177136 0.204842 0.000718
   46 O 4 S 0.050292 -0.000512 0.000020 0.000170 0.057242
   47 O 4 S 0.761672 -0.006818 -0.001610 0.004083 0.937987
   48 O 4 X 0.105607 -0.000417 0.001702 -0.001220 -0.000940
   49 O 4 Y 0.270260 -0.000971 -0.000342 0.001172 0.127288
   50 O 4 Z -0.002214 -0.018025 0.064038 0.108040 0.000381
   51 O 4 S -2.538238 0.024036 0.003381 -0.011446 -3.008687
   52 O 4 X -0.064867 -0.001796 -0.003460 0.002714 0.075886
   53 O 4 Y -1.035716 0.008062 0.000516 -0.003511 -1.086766
   54 O 4 Z 0.005982 0.180178 0.079557 0.007038 0.000052
   55 O 4 XX 0.133399 -0.001319 -0.000464 0.000764 0.197532
   56 O 4 YY 0.206649 -0.001943 -0.001024 0.000795 0.301631
   57 O 4 ZZ 0.332344 -0.002771 0.000679 0.001304 0.174749
   58 O 4 XY -0.051069 0.000933 0.000600 -0.000038 -0.091903
   59 O 4 XZ -0.000395 -0.021718 0.199138 0.223070 -0.000347
   60 O 4 YZ -0.001001 -0.196965 -0.177143 -0.204849 -0.000981
   61 O 5 S 0.050295 -0.000048 -0.000464 0.000170 -0.057244
   62 O 5 S 0.761765 0.000860 -0.007131 0.002936 -0.938010
   63 O 5 X -0.105406 0.002642 -0.001232 0.000864 -0.000949
   64 O 5 Y -0.270180 0.000600 0.001611 -0.000215 0.127285
   65 O 5 Z 0.000536 -0.018035 -0.064020 0.108037 0.000735
   66 O 5 S -2.538457 0.001656 0.022100 -0.009549 3.008766
   67 O 5 X 0.064377 -0.005204 0.003136 -0.001919 0.075919
   68 O 5 Y 1.035623 -0.002461 -0.006498 0.002552 -1.086775
   69 O 5 Z 0.000637 0.180193 -0.079600 0.007041 -0.002537
   70 O 5 XX 0.133441 0.002060 -0.000539 -0.000865 -0.197547
   71 O 5 YY 0.206629 -0.001921 -0.002610 0.000298 -0.301645
   72 O 5 ZZ 0.332387 0.000160 -0.002940 0.002656 -0.174740
   73 O 5 XY -0.051102 -0.000940 -0.000917 0.000487 0.091905
   74 O 5 XZ 0.000822 0.021713 0.199128 -0.223057 -0.002012
   75 O 5 YZ 0.000266 0.196957 -0.177148 0.204843 -0.000274
   76 O 6 S 0.050293 -0.000474 0.000168 -0.000059 0.057243
   77 O 6 S 0.761661 -0.008733 0.004109 -0.002597 0.938004
   78 O 6 X 0.105645 0.001882 -0.000884 0.001524 -0.000941
   79 O 6 Y -0.270265 0.001986 -0.001581 0.000794 -0.127280
   80 O 6 Z -0.002007 -0.018032 -0.064029 -0.108047 0.001392
   81 O 6 S -2.538264 0.025281 -0.011484 0.005936 -3.008755
   82 O 6 X -0.064909 -0.004173 0.001037 -0.002593 0.075902
   83 O 6 Y 1.035735 -0.008818 0.004236 -0.001581 1.086772
   84 O 6 Z 0.004186 0.180201 -0.079580 -0.007025 -0.003384
   85 O 6 XX 0.133389 -0.001991 0.000982 -0.000388 0.197537
   86 O 6 YY 0.206654 -0.001742 0.001492 -0.001907 0.301641
   87 O 6 ZZ 0.332344 -0.003382 0.000615 0.000521 0.174747
   88 O 6 XY 0.051065 -0.001027 -0.000172 0.000111 0.091905
   89 O 6 XZ -0.000119 -0.021718 -0.199139 -0.223069 -0.000172
   90 O 6 YZ 0.001698 0.196959 -0.177148 -0.204848 0.001425

                     56 57 58 59 60
                    2.3242 2.3493 2.4139 2.4233 2.5561
                     A A A A A
    1 C 1 S 0.012629 -0.000001 -0.000134 0.000001 -0.042554
    2 C 1 S -0.391007 0.000026 -0.001458 0.000006 0.117465
    3 C 1 X -0.240993 0.000007 -0.001816 -0.000003 0.065520
    4 C 1 Y 0.000005 0.064392 -0.000217 -0.055086 -0.000006
    5 C 1 Z -0.000445 0.000326 0.015747 -0.000195 0.000532
    6 C 1 S 0.824441 -0.000024 0.002198 0.000013 1.577419
    7 C 1 X 0.259301 0.000014 0.004798 -0.000045 -1.176264
    8 C 1 Y -0.000125 -1.654319 0.005923 -3.131640 -0.000010
    9 C 1 Z 0.001980 -0.002626 0.348595 -0.002364 0.005071
   10 C 1 XX 0.346026 -0.000028 -0.000346 -0.000004 -0.140758
   11 C 1 YY -0.137536 0.000017 0.000746 0.000007 0.348542
   12 C 1 ZZ -0.257270 0.000010 -0.000604 -0.000003 -0.369998
   13 C 1 XY 0.000007 0.140774 -0.001077 0.231006 0.000011
   14 C 1 XZ 0.000073 0.001549 0.357922 0.000856 -0.000638
   15 C 1 YZ -0.000229 -0.000400 0.000006 -0.003729 0.001131
   16 C 2 S 0.012629 -0.000001 -0.000085 0.000000 -0.042553
   17 C 2 S -0.390990 0.000041 0.000621 -0.000002 0.117469
   18 C 2 X 0.240985 -0.000024 -0.000443 -0.000002 -0.065521
   19 C 2 Y 0.000005 0.064402 -0.000218 0.055076 0.000000
   20 C 2 Z 0.000500 -0.000326 -0.015747 -0.000195 -0.000037
   21 C 2 S 0.824458 -0.000091 0.007250 -0.000018 1.577366
   22 C 2 X -0.259169 0.000061 0.009527 -0.000054 1.176191
   23 C 2 Y -0.000130 -1.653622 0.005912 3.131949 -0.000013
   24 C 2 Z -0.000489 0.002625 -0.348586 -0.002366 -0.001770
   25 C 2 XX 0.346027 -0.000023 -0.000050 0.000007 -0.140751
   26 C 2 YY -0.137528 0.000009 0.000766 -0.000006 0.348527
   27 C 2 ZZ -0.257282 0.000016 -0.001353 0.000000 -0.369981
   28 C 2 XY -0.000012 -0.140736 0.001076 0.231047 -0.000002
   29 C 2 XZ -0.000265 0.001549 0.357923 -0.000855 0.001288
   30 C 2 YZ 0.000229 -0.001008 -0.000003 -0.000521 -0.001131
   31 O 3 S 0.007229 0.048113 -0.000173 0.041804 0.021070
   32 O 3 S 0.270155 0.800489 -0.004628 0.643553 0.241763
   33 O 3 X 0.148683 0.140965 -0.000863 0.045037 -0.176106
   34 O 3 Y 0.060956 0.122919 -0.000939 -0.053880 -0.080726
   35 O 3 Z 0.000108 -0.000500 0.056838 -0.001543 0.000853
   36 O 3 S -0.623737 -2.426800 0.012300 -2.663492 -1.206974
   37 O 3 X -0.271868 -0.676726 0.002581 -0.555179 0.136160
   38 O 3 Y -0.196285 -0.569659 0.003586 -0.491346 -0.432571
   39 O 3 Z -0.000522 0.001889 -0.110239 0.003100 -0.001290
   40 O 3 XX 0.015724 0.394890 -0.000591 -0.178679 0.336708
   41 O 3 YY 0.279647 0.233439 -0.002847 0.254370 0.033942
   42 O 3 ZZ -0.126074 -0.040627 0.000716 0.327255 -0.275524
   43 O 3 XY -0.181581 0.036176 0.000619 0.159867 0.040862
   44 O 3 XZ 0.001032 -0.000749 0.299849 0.001291 -0.004022
   45 O 3 YZ -0.000241 -0.000723 -0.285009 0.002254 0.000110
   46 O 4 S 0.007231 0.048103 0.000010 -0.041813 0.021068
   47 O 4 S 0.270197 0.800344 0.000643 -0.643694 0.241748
   48 O 4 X -0.148683 -0.140954 0.000437 0.045061 0.176101
   49 O 4 Y 0.060961 0.122923 -0.000155 0.053865 -0.080719
   50 O 4 Z 0.000067 -0.000949 -0.056831 -0.000284 -0.000148
   51 O 4 S -0.623866 -2.426206 -0.002393 2.663935 -1.206903
   52 O 4 X 0.271871 0.676593 -0.001858 -0.555302 -0.136160
   53 O 4 Y -0.196332 -0.569550 -0.001815 0.491446 -0.432547
   54 O 4 Z 0.000406 0.001725 0.110230 -0.001035 0.001311
   55 O 4 XX 0.015727 0.394886 -0.001138 0.178601 0.336724
   56 O 4 YY 0.279664 0.233399 0.001533 -0.254410 0.033940
   57 O 4 ZZ -0.126067 -0.040687 -0.000341 -0.327237 -0.275543
   58 O 4 XY 0.181580 -0.036144 0.000428 0.159869 -0.040852
   59 O 4 XZ -0.000218 0.001030 0.299857 0.000623 0.001471
   60 O 4 YZ -0.001413 0.001546 0.285004 0.000809 0.000746
   61 O 5 S 0.007221 -0.048115 0.000181 -0.041802 0.021069
   62 O 5 S 0.270038 -0.800544 0.000666 -0.643524 0.241763
   63 O 5 X 0.148663 -0.140993 -0.000264 -0.045033 -0.176103
   64 O 5 Y -0.060940 0.122938 0.000163 -0.053888 0.080713
   65 O 5 Z 0.000434 0.000960 0.056831 0.001934 0.000808
   66 O 5 S -0.623377 2.426916 -0.004879 2.663395 -1.206956
   67 O 5 X -0.271767 0.676761 -0.001906 0.555168 0.136166
   68 O 5 Y 0.196204 -0.569703 0.000548 -0.491311 0.432572
   69 O 5 Z -0.000381 -0.003224 -0.110223 -0.005675 0.000211
   70 O 5 XX 0.015663 -0.394880 0.002774 0.178681 0.336732
   71 O 5 YY 0.279605 -0.233509 -0.002892 -0.254377 0.033943
   72 O 5 ZZ -0.126059 0.040653 0.001298 -0.327233 -0.275544
   73 O 5 XY 0.181584 0.036134 -0.001676 0.159862 -0.040847
   74 O 5 XZ 0.001199 0.002396 0.299832 -0.000531 -0.004743
   75 O 5 YZ 0.002257 0.000786 0.284984 0.002390 -0.000406
   76 O 6 S 0.007223 -0.048104 0.000364 0.041810 0.021067
   77 O 6 S 0.270068 -0.800374 0.005933 0.643663 0.241742
   78 O 6 X -0.148659 0.140979 -0.000162 -0.045063 0.176099
   79 O 6 Y -0.060942 0.122932 -0.000621 0.053868 0.080717
   80 O 6 Z -0.000258 0.000489 -0.056832 0.000674 -0.000103
   81 O 6 S -0.623479 2.426270 -0.019552 -2.663832 -1.206875
   82 O 6 X 0.271761 -0.676645 0.002626 0.555299 -0.136166
   83 O 6 Y 0.196241 -0.569565 0.005945 0.491410 0.432543
   84 O 6 Z 0.000265 -0.000391 0.110224 -0.001539 -0.000190
   85 O 6 XX 0.015671 -0.394890 0.002228 -0.178612 0.336720
   86 O 6 YY 0.279626 -0.233426 0.001486 0.254409 0.033936
   87 O 6 ZZ -0.126067 0.040699 0.000239 0.327227 -0.275541
   88 O 6 XY -0.181587 -0.036121 0.000627 0.159858 0.040854
   89 O 6 XZ -0.000051 0.000617 0.299865 -0.001381 0.000750
   90 O 6 YZ -0.000603 0.000037 -0.285009 0.000943 -0.000450

                     61 62 63 64 65
                    2.5654 2.5668 2.5687 2.5755 2.6247
                     A A A A A
    1 C 1 S 0.000063 -0.000026 0.000002 0.000002 -0.030445
    2 C 1 S -0.000399 -0.000168 -0.000026 -0.002390 -0.457437
    3 C 1 X -0.000171 0.000202 -0.000007 -0.000878 -0.214959
    4 C 1 Y -0.002126 -0.000683 0.029626 -0.000196 0.000002
    5 C 1 Z 0.000002 0.000001 -0.000093 0.026678 -0.000223
    6 C 1 S -0.001584 0.001071 -0.000024 0.005405 2.046938
    7 C 1 X 0.001671 0.001891 0.000051 -0.002147 0.433484
    8 C 1 Y -0.044099 0.019829 1.211421 0.001654 -0.000075
    9 C 1 Z -0.000130 0.000020 0.002796 0.078631 0.003818
   10 C 1 XX 0.000271 0.000301 0.000008 0.000737 0.026478
   11 C 1 YY -0.000571 -0.000181 -0.000021 0.000282 0.194795
   12 C 1 ZZ 0.000517 -0.000002 0.000022 -0.000884 -0.173765
   13 C 1 XY 0.018173 -0.000568 -0.388255 0.000057 -0.000003
   14 C 1 XZ 0.000003 -0.000002 -0.000241 0.109687 -0.000197
   15 C 1 YZ 0.011078 0.013680 0.001588 0.000002 0.000620
   16 C 2 S 0.000063 0.000026 0.000002 0.000373 0.030443
   17 C 2 S -0.000399 0.000169 -0.000014 -0.000608 0.457435
   18 C 2 X 0.000171 0.000202 0.000005 0.000418 -0.214960
   19 C 2 Y -0.001022 0.001034 0.029675 0.000196 -0.000005
   20 C 2 Z -0.000005 0.000000 0.000093 0.026687 -0.000500
   21 C 2 S -0.001584 -0.001068 -0.000054 -0.011836 -2.046866
   22 C 2 X -0.001666 0.001894 -0.000055 -0.011323 0.433536
   23 C 2 Y -0.063297 -0.009319 1.210599 -0.001654 0.000077
   24 C 2 Z 0.000133 0.000004 -0.002796 0.078607 -0.001502
   25 C 2 XX 0.000270 -0.000301 0.000009 0.001495 -0.026485
   26 C 2 YY -0.000571 0.000182 -0.000022 -0.002935 -0.194785
   27 C 2 ZZ 0.000517 0.000001 0.000021 0.002719 0.173759
   28 C 2 XY -0.017010 0.002708 0.388303 0.000057 0.000001
   29 C 2 XZ 0.000013 -0.000003 -0.000241 -0.109696 0.001284
   30 C 2 YZ -0.011113 0.013695 -0.000039 0.000009 0.000620
   31 O 3 S 0.001301 -0.000359 -0.032464 0.000081 0.015906
   32 O 3 S 0.013012 -0.005125 -0.353119 0.001423 0.047059
   33 O 3 X -0.000292 0.000244 0.012752 0.000067 -0.107772
   34 O 3 Y -0.005961 -0.000765 0.114097 0.000219 -0.052853
   35 O 3 Z 0.029879 0.042114 0.001651 0.049785 0.000209
   36 O 3 S -0.054417 0.019651 1.445806 -0.004446 -0.540690
   37 O 3 X -0.015930 0.003224 0.379695 -0.000769 -0.046144
   38 O 3 Y -0.008144 0.004513 0.243942 -0.001684 -0.175870
   39 O 3 Z -0.033285 -0.048920 -0.002944 -0.073757 -0.000609
   40 O 3 XX -0.010991 -0.000793 0.221683 -0.000811 0.427147
   41 O 3 YY 0.004943 0.000128 -0.096632 0.001229 -0.012919
   42 O 3 ZZ 0.014103 -0.002982 -0.345939 0.000441 -0.357240
   43 O 3 XY 0.007862 -0.002544 -0.214635 -0.000588 -0.102401
   44 O 3 XZ 0.362837 0.363065 0.011738 -0.483984 0.001426
   45 O 3 YZ -0.345813 -0.343683 -0.013539 0.111392 -0.000294
   46 O 4 S 0.001528 0.000043 -0.032454 -0.000184 -0.015905
   47 O 4 S 0.017636 0.002219 -0.352928 -0.001686 -0.047049
   48 O 4 X 0.000181 -0.000199 -0.012754 -0.001734 -0.107766
   49 O 4 Y -0.004535 0.001723 0.114155 0.000853 0.052851
   50 O 4 Z -0.029795 0.042167 -0.001688 0.049782 -0.000679
   51 O 4 S -0.070951 -0.007067 1.445118 0.009363 0.540637
   52 O 4 X 0.018604 0.000311 -0.379585 0.001609 -0.046149
   53 O 4 Y -0.012060 -0.002331 0.243782 0.003450 0.175851
   54 O 4 Z 0.033262 -0.048966 0.001292 -0.073757 0.000735
   55 O 4 XX -0.008717 0.005825 0.221776 -0.003952 -0.427136
   56 O 4 YY 0.005525 -0.001003 -0.096600 0.000002 0.012922
   57 O 4 ZZ 0.014311 -0.003319 -0.345937 0.003265 0.357233
   58 O 4 XY -0.009075 0.000801 0.214587 0.000638 -0.102408
   59 O 4 XZ 0.361771 -0.363811 0.018526 0.484016 -0.003071
   60 O 4 YZ 0.344970 -0.344400 0.016895 0.111413 0.000660
   61 O 5 S -0.001366 0.000345 0.032462 0.000133 0.015905
   62 O 5 S -0.013221 0.004507 0.353128 0.002353 0.047028
   63 O 5 X 0.000998 -0.000237 -0.012725 0.000087 -0.107772
   64 O 5 Y -0.006166 -0.000707 0.114085 -0.000825 0.052860
   65 O 5 Z -0.029917 -0.042115 -0.001057 0.049784 0.000457
   66 O 5 S 0.056850 -0.017842 -1.445765 -0.007654 -0.540567
   67 O 5 X 0.015155 -0.003358 -0.379728 -0.001220 -0.046122
   68 O 5 Y -0.009194 0.003799 0.243920 0.002818 0.175843
   69 O 5 Z 0.033306 0.048931 0.002912 -0.073749 -0.000272
   70 O 5 XX 0.010120 0.000754 -0.221704 -0.000363 0.427141
   71 O 5 YY -0.003179 0.001735 0.096711 0.002109 -0.012932
   72 O 5 ZZ -0.015155 0.000970 0.345885 -0.000167 -0.357241
   73 O 5 XY 0.008965 -0.000878 -0.214599 0.002020 0.102400
   74 O 5 XZ -0.362796 -0.363089 -0.011716 -0.483993 0.001709
   75 O 5 YZ -0.345765 -0.343694 -0.014547 -0.111388 0.001717
   76 O 6 S -0.001593 -0.000028 0.032452 -0.000236 -0.015903
   77 O 6 S -0.017843 -0.001601 0.352926 -0.002617 -0.047014
   78 O 6 X -0.000886 0.000208 0.012728 -0.001714 -0.107767
   79 O 6 Y -0.004740 0.001665 0.114146 -0.000247 -0.052860
   80 O 6 Z 0.029817 -0.042172 0.001094 0.049786 -0.000432
   81 O 6 S 0.073376 0.005253 -1.445044 0.012570 0.540506
   82 O 6 X -0.017829 -0.000447 0.379615 0.001159 -0.046127
   83 O 6 Y -0.013107 -0.001615 0.243748 -0.004584 -0.175819
   84 O 6 Z -0.033253 0.048975 -0.001258 -0.073749 0.001071
   85 O 6 XX 0.007847 -0.005785 -0.221806 -0.004399 -0.427110
   86 O 6 YY -0.003765 -0.000863 0.096692 -0.000878 0.012926
   87 O 6 ZZ -0.015359 0.005333 0.345873 0.003873 0.357224
   88 O 6 XY -0.010174 0.002470 0.214529 0.000793 0.102402
   89 O 6 XZ -0.361810 0.363827 -0.018508 0.483972 -0.003354
   90 O 6 YZ 0.344939 -0.344390 0.017904 -0.111362 0.000764

                     66 67 68 69 70
                    2.6949 2.7220 2.7342 2.7636 2.8243
                     A A A A A
    1 C 1 S 0.000001 -0.001495 -0.026270 0.000001 0.000000
    2 C 1 S 0.000016 -0.023164 -0.380851 0.000002 0.000006
    3 C 1 X -0.000005 0.024325 0.317242 0.000001 0.000004
    4 C 1 Y 0.208727 0.000056 0.000006 0.152056 0.025053
    5 C 1 Z 0.000064 -0.190620 0.013845 0.000015 -0.000429
    6 C 1 S -0.000045 0.200251 3.013855 -0.000031 0.000054
    7 C 1 X -0.000110 0.174303 2.506308 -0.000027 -0.000046
    8 C 1 Y -2.857523 -0.001273 0.000029 0.508569 -4.040610
    9 C 1 Z -0.001770 -0.466115 0.036961 0.000953 -0.002759
   10 C 1 XX -0.000011 0.021130 0.337636 -0.000007 -0.000005
   11 C 1 YY 0.000013 -0.022383 -0.301431 -0.000001 0.000007
   12 C 1 ZZ -0.000010 0.013911 0.129031 0.000009 -0.000003
   13 C 1 XY -0.092466 0.001582 -0.000120 -0.356279 0.172497
   14 C 1 XZ 0.000684 -0.300409 0.024517 -0.000410 0.001437
   15 C 1 YZ -0.001502 -0.000061 -0.000706 0.000884 -0.003332
   16 C 2 S -0.000001 0.001803 0.026241 0.000000 -0.000001
   17 C 2 S -0.000013 0.029438 0.380377 -0.000001 0.000005
   18 C 2 X -0.000004 0.019236 0.317630 -0.000006 0.000002
   19 C 2 Y -0.208744 0.000055 -0.000007 0.152042 -0.025051
   20 C 2 Z 0.000064 0.190609 -0.013883 -0.000015 -0.000429
   21 C 2 S 0.000095 -0.210296 -3.012958 0.000024 0.000001
   22 C 2 X -0.000084 0.177965 2.506122 -0.000024 -0.000007
   23 C 2 Y 2.857616 -0.001261 0.000129 0.508654 4.040722
   24 C 2 Z -0.001771 0.466536 -0.030653 -0.000953 -0.002759
   25 C 2 XX 0.000010 -0.025549 -0.337291 -0.000001 0.000001
   26 C 2 YY -0.000005 0.020882 0.301579 -0.000006 0.000006
   27 C 2 ZZ -0.000002 -0.006826 -0.129640 0.000011 -0.000009
   28 C 2 XY -0.092457 -0.001583 0.000114 0.356270 0.172553
   29 C 2 XZ -0.000684 -0.300743 0.020067 -0.000410 -0.001437
   30 C 2 YZ -0.000433 -0.000048 -0.000707 0.000406 -0.000504
   31 O 3 S 0.026665 -0.001082 -0.013608 -0.017784 0.039703
   32 O 3 S 0.675697 0.005222 0.086960 0.109963 0.536543
   33 O 3 X -0.011229 0.014817 0.214871 0.008403 0.006764
   34 O 3 Y 0.208227 0.006956 0.093750 0.271348 -0.104968
   35 O 3 Z -0.000449 -0.113145 0.008497 0.000416 -0.001306
   36 O 3 S -2.387859 0.015311 0.156091 0.289335 -2.825016
   37 O 3 X -0.339144 -0.032670 -0.489600 0.202761 -0.595847
   38 O 3 Y -0.604426 0.009977 0.127274 -0.151835 -0.399406
   39 O 3 Z 0.001722 0.249397 -0.019333 -0.001133 0.003694
   40 O 3 XX 0.430397 -0.002854 -0.095940 0.114256 0.167685
   41 O 3 YY -0.066807 0.020279 0.287618 -0.301251 0.410745
   42 O 3 ZZ 0.001743 -0.017714 -0.183202 0.213008 -0.309526
   43 O 3 XY 0.224019 -0.021722 -0.291754 0.266586 -0.212156
   44 O 3 XZ 0.002686 0.408632 -0.028798 0.000721 0.001025
   45 O 3 YZ -0.003606 0.213942 -0.016511 -0.002257 0.000496
   46 O 4 S -0.026666 0.000950 0.013620 -0.017784 -0.039705
   47 O 4 S -0.675741 -0.005693 -0.086898 0.109933 -0.536558
   48 O 4 X -0.011224 0.015560 0.214829 -0.008408 0.006768
   49 O 4 Y -0.208244 -0.006451 -0.093799 0.271332 0.104985
   50 O 4 Z 0.000295 0.113205 -0.007578 -0.000337 -0.000197
   51 O 4 S 2.387960 -0.012927 -0.156406 0.289423 2.825094
   52 O 4 X -0.339174 -0.034820 -0.489439 -0.202757 -0.595887
   53 O 4 Y 0.604454 -0.009832 -0.127326 -0.151801 0.399404
   54 O 4 Z -0.001332 -0.249515 0.017478 0.000039 -0.001145
   55 O 4 XX -0.430398 0.008410 0.095535 0.114231 -0.167690
   56 O 4 YY 0.066830 -0.020431 -0.287615 -0.301230 -0.410747
   57 O 4 ZZ -0.001787 0.011246 0.183691 0.212997 0.309527
   58 O 4 XY 0.224066 -0.019170 -0.291974 -0.266559 -0.212146
   59 O 4 XZ -0.001509 0.408721 -0.027713 0.000496 -0.000805
   60 O 4 YZ -0.000529 -0.213916 0.016677 0.000597 0.000840
   61 O 5 S -0.026663 -0.001157 -0.013603 0.017784 -0.039703
   62 O 5 S -0.675671 0.005145 0.086921 -0.109959 -0.536506
   63 O 5 X 0.011220 0.015276 0.214834 -0.008405 -0.006762
   64 O 5 Y 0.208225 -0.007744 -0.093677 0.271342 -0.104979
   65 O 5 Z 0.001487 -0.113185 0.007953 0.000318 0.001553
   66 O 5 S 2.387748 0.018200 0.156002 -0.289342 2.824897
   67 O 5 X 0.339162 -0.032088 -0.489620 -0.202750 0.595836
   68 O 5 Y -0.604383 -0.010691 -0.127253 -0.151829 -0.399361
   69 O 5 Z -0.004606 0.249394 -0.019222 0.000725 -0.006161
   70 O 5 XX -0.430401 -0.004061 -0.095873 -0.114245 -0.167683
   71 O 5 YY 0.066818 0.021909 0.287505 0.301261 -0.410725
   72 O 5 ZZ -0.001737 -0.017990 -0.183186 -0.213023 0.309516
   73 O 5 XY 0.224006 0.021126 0.291822 0.266587 -0.212155
   74 O 5 XZ -0.002293 0.408767 -0.026958 0.000422 -0.001416
   75 O 5 YZ -0.003471 -0.213815 0.017938 -0.001172 -0.002595
   76 O 6 S 0.026666 0.000874 0.013626 0.017784 0.039705
   77 O 6 S 0.675732 -0.005764 -0.086881 -0.109929 0.536538
   78 O 6 X 0.011218 0.015101 0.214866 0.008402 -0.006759
   79 O 6 Y -0.208244 0.005662 0.093853 0.271326 0.104993
   80 O 6 Z 0.000742 0.113169 -0.008123 -0.000398 0.000445
   81 O 6 S -2.387927 -0.010059 -0.156661 -0.289418 -2.825063
   82 O 6 X 0.339193 -0.035399 -0.489397 0.202767 0.595872
   83 O 6 Y 0.604439 0.009124 0.127389 -0.151802 0.399395
   84 O 6 Z -0.001551 -0.249511 0.017588 0.000370 -0.001322
   85 O 6 XX 0.430403 0.007208 0.095638 -0.114225 0.167697
   86 O 6 YY -0.066823 -0.018801 -0.287746 0.301239 0.410732
   87 O 6 ZZ 0.001770 0.010971 0.183713 -0.213011 -0.309526
   88 O 6 XY 0.224050 0.019770 0.291943 -0.266572 -0.212144
   89 O 6 XZ 0.001114 0.408589 -0.029553 0.000647 0.001197
   90 O 6 YZ -0.000394 0.214004 -0.015247 -0.000488 -0.002251

                     71 72 73 74 75
                    2.8398 3.0438 3.0676 3.1859 3.2902
                     A A A A A
    1 C 1 S 0.037855 0.000001 -0.001324 -0.125913 0.000475
    2 C 1 S 0.190506 0.000009 -0.005773 -0.483437 0.001547
    3 C 1 X 0.185889 0.000004 0.003516 0.311050 -0.001134
    4 C 1 Y 0.000003 0.108911 0.000152 -0.000009 -0.001150
    5 C 1 Z 0.001005 -0.000638 0.251484 -0.002268 0.000003
    6 C 1 S -0.521296 -0.000041 0.046808 3.597354 -0.011551
    7 C 1 X 0.013992 -0.000012 0.029129 2.338579 -0.007235
    8 C 1 Y 0.000012 -0.620101 -0.008786 0.000009 -0.007244
    9 C 1 Z 0.002708 -0.003041 0.227579 0.001257 -0.000005
   10 C 1 XX -0.245959 0.000000 0.003894 0.483344 -0.001921
   11 C 1 YY -0.210361 -0.000002 0.000620 0.110664 -0.001822
   12 C 1 ZZ 0.649619 0.000000 -0.005981 -0.884073 0.005119
   13 C 1 XY -0.000013 -0.525852 0.000460 -0.000007 -0.000098
   14 C 1 XZ 0.004690 -0.000286 -0.448167 0.002524 -0.000009
   15 C 1 YZ -0.001078 0.000907 0.000016 0.003996 0.683316
   16 C 2 S 0.037858 -0.000001 0.001470 0.125911 -0.000475
   17 C 2 S 0.190542 0.000000 0.006970 0.483423 -0.001547
   18 C 2 X -0.185842 0.000000 0.001867 0.311035 -0.001134
   19 C 2 Y -0.000002 0.108931 -0.000152 -0.000003 -0.000841
   20 C 2 Z -0.002675 0.000639 0.251476 -0.002465 0.000005
   21 C 2 S -0.521649 0.000024 -0.048693 -3.597331 0.011551
   22 C 2 X -0.013710 -0.000012 0.028756 2.338604 -0.007235
   23 C 2 Y -0.000044 -0.620393 0.008786 -0.000032 0.008368
   24 C 2 Z -0.004570 0.003041 0.227556 0.000273 -0.000012
   25 C 2 XX -0.245995 0.000005 -0.007442 -0.483334 0.001921
   26 C 2 YY -0.210320 0.000006 -0.001387 -0.110642 0.001822
   27 C 2 ZZ 0.649596 -0.000016 0.011834 0.884024 -0.005119
   28 C 2 XY 0.000008 0.525832 0.000459 -0.000013 -0.002247
   29 C 2 XZ 0.000440 -0.000285 0.448111 -0.010038 0.000025
   30 C 2 YZ 0.001078 0.001066 0.000024 0.003996 0.683292
   31 O 3 S -0.008473 0.002805 0.000176 0.008462 -0.000010
   32 O 3 S 0.042739 0.408815 -0.000564 -0.213643 0.003263
   33 O 3 X 0.054740 0.175348 0.000112 -0.023602 0.000709
   34 O 3 Y 0.145313 0.199412 -0.001695 -0.153462 0.001505
   35 O 3 Z 0.000383 -0.000777 0.045169 0.000171 0.003580
   36 O 3 S 0.195391 -0.836425 -0.005640 0.170446 -0.007152
   37 O 3 X 0.029660 -0.371612 -0.005596 -0.272845 -0.000593
   38 O 3 Y 0.000460 -0.160999 0.001154 0.242949 -0.002828
   39 O 3 Z -0.001335 0.002007 -0.235584 0.001712 0.171945
   40 O 3 XX 0.193266 -0.314870 -0.001550 -0.174653 0.001917
   41 O 3 YY 0.086289 0.379895 0.002213 0.141552 -0.000433
   42 O 3 ZZ -0.247100 0.133778 -0.000278 0.017392 -0.000725
   43 O 3 XY -0.211604 -0.122373 -0.001483 0.053151 -0.000513
   44 O 3 XZ -0.003023 0.001550 -0.163102 0.004445 0.323584
   45 O 3 YZ -0.000513 0.001241 -0.500017 0.004789 0.384094
   46 O 4 S -0.008471 0.002807 -0.000117 -0.008462 0.000098
   47 O 4 S 0.042729 0.408846 0.000526 0.213655 -0.002898
   48 O 4 X -0.054714 -0.175342 -0.000082 -0.023601 0.000642
   49 O 4 Y 0.145295 0.199400 0.002081 0.153464 -0.001097
   50 O 4 Z -0.001207 -0.000219 0.045162 -0.000520 0.003585
   51 O 4 S 0.195352 -0.836620 0.005633 -0.170478 0.006305
   52 O 4 X -0.029713 0.371647 -0.004904 -0.272847 -0.001167
   53 O 4 Y 0.000449 -0.161027 -0.001564 -0.242950 0.001875
   54 O 4 Z 0.002630 -0.000241 -0.235575 0.003459 0.171929
   55 O 4 XX 0.193288 -0.314856 0.001631 0.174643 0.000923
   56 O 4 YY 0.086266 0.379906 -0.002676 -0.141516 -0.000035
   57 O 4 ZZ -0.247102 0.133759 0.001306 -0.017423 -0.000770
   58 O 4 XY 0.211566 0.122370 0.001448 0.053130 -0.001203
   59 O 4 XZ -0.002765 -0.000584 0.163119 -0.002721 -0.323577
   60 O 4 YZ 0.003071 -0.001160 -0.499981 0.008239 0.384082
   61 O 5 S -0.008474 -0.002806 0.000127 0.008461 -0.000131
   62 O 5 S 0.042733 -0.408815 -0.003161 -0.213658 -0.001369
   63 O 5 X 0.054732 -0.175346 -0.000080 -0.023609 -0.000344
   64 O 5 Y -0.145307 0.199407 0.001630 0.153469 0.000357
   65 O 5 Z -0.000015 0.000644 0.045179 0.000508 -0.003576
   66 O 5 S 0.195386 0.836449 0.005461 0.170467 0.006128
   67 O 5 X 0.029668 0.371619 -0.003270 -0.272831 0.001802
   68 O 5 Y -0.000455 -0.161008 -0.002118 -0.242959 -0.000594
   69 O 5 Z -0.001453 -0.000094 -0.235611 -0.000059 -0.171961
   70 O 5 XX 0.193282 0.314868 -0.001614 -0.174654 -0.001333
   71 O 5 YY 0.086261 -0.379886 -0.001516 0.141558 -0.002178
   72 O 5 ZZ -0.247097 -0.133788 0.003060 0.017374 0.002162
   73 O 5 XY 0.211605 -0.122384 0.001914 -0.053162 0.001296
   74 O 5 XZ -0.002865 -0.000602 -0.163110 0.001922 -0.323599
   75 O 5 YZ 0.002123 -0.002354 0.500021 -0.001386 0.384111
   76 O 6 S -0.008472 -0.002807 -0.000067 -0.008463 0.000043
   77 O 6 S 0.042708 -0.408856 0.003124 0.213644 0.001004
   78 O 6 X -0.054704 0.175347 -0.000275 -0.023601 -0.000277
   79 O 6 Y -0.145295 0.199408 -0.002016 -0.153463 0.000051
   80 O 6 Z -0.000810 0.000352 0.045167 -0.000183 -0.003582
   81 O 6 S 0.195421 0.836626 -0.005469 -0.170433 -0.005282
   82 O 6 X -0.029741 -0.371650 -0.002578 -0.272856 0.002375
   83 O 6 Y -0.000450 -0.161032 0.002529 0.242948 -0.000358
   84 O 6 Z 0.002749 -0.001673 -0.235581 0.001688 -0.171944
   85 O 6 XX 0.193312 0.314857 0.001694 0.174640 -0.001507
   86 O 6 YY 0.086216 -0.379909 0.001053 -0.141551 0.002646
   87 O 6 ZZ -0.247086 -0.133759 -0.002031 -0.017387 -0.000667
   88 O 6 XY -0.211558 0.122375 -0.001016 -0.053133 0.000605
   89 O 6 XZ -0.002608 0.001532 0.163127 -0.000199 0.323585
   90 O 6 YZ -0.004681 0.002436 0.499989 -0.004837 0.384103

                     76 77 78 79 80
                    3.3527 3.4821 3.4988 3.5907 3.6749
                     A A A A A
    1 C 1 S -0.000225 -0.000130 0.018583 -0.000003 -0.000004
    2 C 1 S 0.001473 -0.004694 0.547688 0.000013 0.000021
    3 C 1 X -0.001705 0.004541 -0.492243 -0.000002 -0.000008
    4 C 1 Y 0.000542 0.002908 0.000036 0.807849 0.993501
    5 C 1 Z -0.100337 -0.000009 0.002030 0.000990 0.001438
    6 C 1 S 0.019006 -0.012384 1.302128 -0.000012 0.000071
    7 C 1 X 0.006619 0.008357 -0.831996 -0.000005 -0.000041
    8 C 1 Y 0.001585 0.007213 0.000075 2.072661 0.959354
    9 C 1 Z -0.293073 -0.000037 0.005168 0.001532 0.002292
   10 C 1 XX 0.007312 -0.004665 0.431995 -0.000003 0.000017
   11 C 1 YY -0.002950 0.004550 -0.213695 -0.000003 -0.000025
   12 C 1 ZZ -0.004731 0.000007 -0.150654 -0.000006 -0.000010
   13 C 1 XY 0.000287 -0.000161 -0.000004 0.110792 -0.493045
   14 C 1 XZ 0.725813 0.000064 -0.007779 -0.000322 -0.001015
   15 C 1 YZ 0.000004 -0.756543 -0.007745 0.004086 0.004648
   16 C 2 S 0.000777 -0.000130 0.018583 0.000000 0.000002
   17 C 2 S 0.003093 -0.004694 0.547706 -0.000042 -0.000092
   18 C 2 X 0.005418 -0.004541 0.492229 -0.000018 -0.000039
   19 C 2 Y 0.000542 0.001661 0.000001 -0.807773 0.993570
   20 C 2 Z 0.100352 -0.000003 0.000165 0.000990 -0.001438
   21 C 2 S -0.007202 -0.012383 1.302039 -0.000036 -0.000115
   22 C 2 X 0.014069 -0.008358 0.832004 -0.000034 -0.000042
   23 C 2 Y 0.001585 -0.004301 -0.000063 -2.072626 0.959616
   24 C 2 Z 0.293105 0.000026 -0.003024 0.001532 -0.002292
   25 C 2 XX -0.000267 -0.004665 0.432005 -0.000006 0.000004
   26 C 2 YY -0.002238 0.004550 -0.213693 -0.000005 -0.000038
   27 C 2 ZZ 0.004722 0.000007 -0.150679 0.000014 0.000040
   28 C 2 XY -0.000287 0.000520 0.000005 0.110837 0.493042
   29 C 2 XZ 0.725806 0.000043 -0.005001 0.000322 -0.001015
   30 C 2 YZ 0.000027 0.756587 0.007745 0.000192 -0.000776
   31 O 3 S 0.000124 -0.000170 0.020226 0.004496 -0.005987
   32 O 3 S 0.000466 -0.006887 0.359067 -0.706011 -0.542169
   33 O 3 X 0.000238 -0.000784 0.004641 -0.049355 0.018578
   34 O 3 Y 0.000017 -0.001385 0.024130 -0.082938 0.064044
   35 O 3 Z -0.021383 -0.014575 -0.000122 0.000545 0.000201
   36 O 3 S -0.002649 0.019800 -1.233156 1.992519 1.561905
   37 O 3 X -0.000063 0.001960 -0.022342 0.614453 0.564522
   38 O 3 Y -0.001816 0.009441 -0.673490 0.722168 0.729730
   39 O 3 Z 0.225564 -0.176428 -0.003619 -0.001399 -0.000941
   40 O 3 XX 0.003558 -0.005671 0.441088 0.109859 0.003003
   41 O 3 YY -0.003253 0.006218 -0.542506 0.241007 0.480985
   42 O 3 ZZ 0.000612 -0.001647 0.188983 -0.212862 -0.294439
   43 O 3 XY 0.001120 0.001158 -0.095155 0.451275 0.491812
   44 O 3 XZ 0.047520 -0.312724 -0.004265 -0.000067 0.000318
   45 O 3 YZ 0.435668 -0.372851 -0.006740 0.000812 0.000178
   46 O 4 S 0.000032 -0.000278 0.020225 -0.004500 -0.005987
   47 O 4 S 0.002001 -0.002925 0.359112 0.705981 -0.542300
   48 O 4 X 0.000051 -0.000110 -0.004651 -0.049365 -0.018574
   49 O 4 Y 0.000430 -0.000073 0.024148 0.082949 0.064039
   50 O 4 Z 0.021385 0.014580 -0.000073 -0.000072 -0.000097
   51 O 4 S -0.005452 0.010391 -1.233244 -1.992386 1.562292
   52 O 4 X -0.001970 0.000292 0.022367 0.614426 -0.564620
   53 O 4 Y -0.004434 0.006947 -0.673511 -0.722094 0.729891
   54 O 4 Z -0.225560 0.176419 0.004612 0.001401 -0.001454
   55 O 4 XX 0.004455 -0.004723 0.441088 -0.109882 0.003001
   56 O 4 YY -0.005653 0.007106 -0.542483 -0.240951 0.481059
   57 O 4 ZZ 0.001246 -0.003823 0.188957 0.212824 -0.294472
   58 O 4 XY 0.000012 -0.001545 0.095155 0.451226 -0.491891
   59 O 4 XZ 0.047520 -0.312748 -0.003175 -0.000681 0.001421
   60 O 4 YZ -0.435645 0.372853 0.007930 0.001080 -0.001752
   61 O 5 S 0.000156 -0.000230 0.020225 -0.004495 0.005987
   62 O 5 S 0.002521 0.000429 0.359142 0.706013 0.542216
   63 O 5 X 0.000822 0.000692 0.004653 0.049354 -0.018572
   64 O 5 Y -0.000905 -0.000964 -0.024150 -0.082934 0.064037
   65 O 5 Z -0.021389 0.014571 0.000124 -0.001024 0.000125
   66 O 5 S -0.006900 0.003155 -1.233329 -1.992522 -1.562025
   67 O 5 X -0.001811 -0.002530 -0.022390 -0.614455 -0.564528
   68 O 5 Y 0.002515 -0.003360 0.673560 0.722170 0.729790
   69 O 5 Z 0.225572 0.176448 0.001738 0.004152 0.002176
   70 O 5 XX 0.002590 -0.003565 0.441112 -0.109859 -0.002978
   71 O 5 YY -0.000313 0.006104 -0.542529 -0.241015 -0.481026
   72 O 5 ZZ -0.000519 -0.003507 0.188975 0.212872 0.294451
   73 O 5 XY -0.000263 -0.000042 0.095174 0.451283 0.491811
   74 O 5 XZ 0.047521 0.312743 0.002191 0.001463 0.000913
   75 O 5 YZ -0.435667 -0.372873 -0.002997 -0.000740 -0.001656
   76 O 6 S 0.000064 -0.000122 0.020226 0.004497 0.005982
   77 O 6 S 0.004056 -0.003534 0.359081 -0.706005 0.542235
   78 O 6 X -0.000533 0.000203 -0.004644 0.049361 0.018566
   79 O 6 Y -0.001317 0.000349 -0.024139 0.082946 0.064029
   80 O 6 Z 0.021386 -0.014579 -0.000319 -0.000407 -0.000229
   81 O 6 S -0.009702 0.012564 -1.233166 1.992491 -1.562056
   82 O 6 X -0.000222 0.000278 0.022344 -0.614437 0.564556
   83 O 6 Y 0.005133 -0.005854 0.673504 -0.722150 0.729768
   84 O 6 Z -0.225579 -0.176450 -0.000745 0.001352 0.000219
   85 O 6 XX 0.003487 -0.004513 0.441096 0.109861 -0.003007
   86 O 6 YY -0.002713 0.005216 -0.542513 0.240986 -0.481002
   87 O 6 ZZ 0.000115 -0.001331 0.188981 -0.212851 0.294420
   88 O 6 XY -0.000869 -0.000344 -0.095155 0.451255 -0.491803
   89 O 6 XZ 0.047533 0.312748 0.003280 -0.000715 -0.000190
   90 O 6 YZ 0.435678 0.372912 0.001808 -0.000472 0.000083

                     81 82 83 84 85
                    3.6903 3.7102 3.9736 4.0620 4.4764
                     A A A A A
    1 C 1 S 0.004451 0.033587 0.000000 0.006007 0.020919
    2 C 1 S -0.826549 -1.173948 0.000017 -0.070034 -0.102051
    3 C 1 X 0.384683 0.457453 -0.000016 -0.334795 -0.070285
    4 C 1 Y -0.000025 0.000076 -0.557497 0.000004 -0.000002
    5 C 1 Z -0.001628 -0.002280 -0.000858 0.000475 0.000465
    6 C 1 S -0.893125 -1.854010 0.000045 1.689627 -1.686991
    7 C 1 X 0.108258 0.598212 0.000023 1.286103 0.780217
    8 C 1 Y -0.000053 0.000119 -0.242636 0.000000 0.000018
    9 C 1 Z -0.000636 -0.003436 -0.000147 0.001065 -0.003929
   10 C 1 XX 0.332462 -0.221884 -0.000016 -0.785255 0.059299
   11 C 1 YY -0.767947 -0.136633 0.000019 0.988473 0.246868
   12 C 1 ZZ 0.357704 0.549220 -0.000008 -0.051570 0.181750
   13 C 1 XY 0.000015 -0.000021 1.063930 -0.000025 -0.000005
   14 C 1 XZ -0.001091 0.001295 0.000693 0.000725 0.000260
   15 C 1 YZ -0.002575 -0.001156 0.000078 0.001314 0.000370
   16 C 2 S 0.004450 -0.033585 0.000001 -0.006007 0.020919
   17 C 2 S -0.826562 1.173968 -0.000002 0.070026 -0.102079
   18 C 2 X -0.384687 0.457462 -0.000006 -0.334792 0.070292
   19 C 2 Y -0.000035 0.000039 0.557501 -0.000015 0.000000
   20 C 2 Z -0.000111 0.000238 -0.000858 -0.000597 -0.000082
   21 C 2 S -0.893145 1.854019 -0.000043 -1.689603 -1.686833
   22 C 2 X -0.108265 0.598228 0.000028 1.286134 -0.780301
   23 C 2 Y -0.000019 -0.000013 0.242629 -0.000004 -0.000003
   24 C 2 Z -0.000343 0.001847 -0.000147 0.002448 0.001402
   25 C 2 XX 0.332448 0.221893 0.000022 0.785272 0.059301
   26 C 2 YY -0.767937 0.136622 -0.000023 -0.988494 0.246899
   27 C 2 ZZ 0.357706 -0.549222 0.000004 0.051576 0.181750
   28 C 2 XY -0.000019 0.000031 1.063934 -0.000027 -0.000004
   29 C 2 XZ -0.000946 0.001530 -0.000693 0.001609 -0.000074
   30 C 2 YZ 0.002575 -0.001156 0.001297 0.001314 -0.000370
   31 O 3 S -0.033909 -0.017763 0.008507 0.013336 -0.242222
   32 O 3 S -0.176190 -0.512167 -0.004772 -0.072516 0.073575
   33 O 3 X 0.093518 0.007421 -0.127310 -0.080732 -0.023758
   34 O 3 Y 0.107495 0.042214 -0.223173 -0.138996 -0.109744
   35 O 3 Z -0.000260 -0.000174 0.000385 0.000463 0.000003
   36 O 3 S 0.959413 1.628905 -0.433558 -0.122629 2.361434
   37 O 3 X 0.396941 0.375940 -0.065992 -0.452656 0.038787
   38 O 3 Y 0.482755 0.851578 -0.384172 0.023109 0.463858
   39 O 3 Z -0.001194 -0.000112 0.000545 -0.000039 0.000451
   40 O 3 XX 0.135132 -0.119888 0.225870 -0.321271 -0.884887
   41 O 3 YY 0.116285 0.504239 -0.540678 0.199035 -0.757536
   42 O 3 ZZ -0.306937 -0.314069 0.102815 0.080127 -0.754519
   43 O 3 XY 0.602597 0.428229 -0.208096 -0.458293 -0.005264
   44 O 3 XZ -0.001604 -0.000113 0.000558 0.001323 0.000468
   45 O 3 YZ -0.002360 -0.001029 0.001313 0.000575 0.000091
   46 O 4 S -0.033909 0.017764 -0.008510 -0.013341 -0.242220
   47 O 4 S -0.176199 0.512109 0.004783 0.072532 0.073576
   48 O 4 X -0.093517 0.007419 -0.127312 -0.080733 0.023760
   49 O 4 Y 0.107495 -0.042207 0.223173 0.138997 -0.109750
   50 O 4 Z -0.000246 0.000081 -0.000359 -0.000123 0.000217
   51 O 4 S 0.959445 -1.628745 0.433561 0.122632 2.361387
   52 O 4 X -0.396946 0.375871 -0.065990 -0.452663 -0.038761
   53 O 4 Y 0.482765 -0.851505 0.384167 -0.023120 0.463847
   54 O 4 Z -0.000424 0.000939 -0.000573 -0.000995 -0.001175
   55 O 4 XX 0.135129 0.119903 -0.225876 0.321267 -0.884886
   56 O 4 YY 0.116295 -0.504196 0.540663 -0.199062 -0.757531
   57 O 4 ZZ -0.306940 0.314038 -0.102824 -0.080146 -0.754510
   58 O 4 XY -0.602597 0.428172 -0.208098 -0.458302 0.005278
   59 O 4 XZ 0.000783 -0.000776 -0.000031 0.001037 -0.000084
   60 O 4 YZ -0.000325 0.000963 -0.001149 -0.000744 -0.000325
   61 O 5 S -0.033909 -0.017765 -0.008508 0.013339 -0.242219
   62 O 5 S -0.176237 -0.512069 0.004767 -0.072519 0.073577
   63 O 5 X 0.093515 0.007420 0.127301 -0.080734 -0.023758
   64 O 5 Y -0.107495 -0.042208 -0.223156 0.139002 0.109744
   65 O 5 Z -0.000627 -0.000149 -0.001032 0.000729 0.000155
   66 O 5 S 0.959537 1.628629 0.433548 -0.122655 2.361385
   67 O 5 X 0.396983 0.375843 0.065971 -0.452650 0.038782
   68 O 5 Y -0.482802 -0.851459 -0.384162 -0.023090 -0.463848
   69 O 5 Z -0.001916 -0.002644 -0.001788 0.000283 -0.000668
   70 O 5 XX 0.135134 -0.119905 -0.225887 -0.321243 -0.884874
   71 O 5 YY 0.116308 0.504164 0.540658 0.199016 -0.757530
   72 O 5 ZZ -0.306944 -0.314026 -0.102801 0.080136 -0.754507
   73 O 5 XY -0.602625 -0.428152 -0.208068 0.458293 0.005264
   74 O 5 XZ -0.002447 -0.001427 -0.001066 0.002929 0.000487
   75 O 5 YZ 0.002952 0.003553 0.003824 -0.000455 0.000075
   76 O 6 S -0.033910 0.017765 0.008508 -0.013341 -0.242216
   77 O 6 S -0.176231 0.512133 -0.004779 0.072533 0.073576
   78 O 6 X -0.093519 0.007423 0.127307 -0.080740 0.023757
   79 O 6 Y -0.107501 0.042217 0.223167 -0.139010 0.109747
   80 O 6 Z 0.000121 0.000105 -0.000288 0.000143 0.000064
   81 O 6 S 0.959536 -1.628811 -0.433541 0.122648 2.361360
   82 O 6 X -0.396981 0.375903 0.065967 -0.452666 -0.038756
   83 O 6 Y -0.482811 0.851551 0.384165 0.023100 -0.463846
   84 O 6 Z 0.000297 -0.001593 -0.000670 -0.000674 -0.000056
   85 O 6 XX 0.135129 0.119909 0.225890 0.321258 -0.884875
   86 O 6 YY 0.116326 -0.504236 -0.540680 -0.199029 -0.757515
   87 O 6 ZZ -0.306962 0.314066 0.102813 -0.080151 -0.754496
   88 O 6 XY 0.602630 -0.428207 -0.208072 0.458313 -0.005278
   89 O 6 XZ -0.000060 0.000539 0.000539 -0.000569 -0.000065
   90 O 6 YZ -0.000267 0.001562 0.001362 0.000864 0.000159

                     86 87 88 89 90
                    4.8474 4.8570 4.8940 5.4499 5.5433
                     A A A A A
    1 C 1 S 0.000016 -0.068252 -0.333795 -0.353061 0.000052
    2 C 1 S -0.000334 0.929042 2.063071 1.625464 -0.000216
    3 C 1 X 0.000000 0.025217 0.227743 0.058062 -0.000012
    4 C 1 Y -0.133442 -0.000061 0.000009 -0.000021 -0.191882
    5 C 1 Z -0.000314 -0.000245 -0.000887 -0.001516 -0.000208
    6 C 1 S -0.000651 1.350115 -0.194182 0.731741 0.000079
    7 C 1 X 0.000872 -1.659989 0.452525 2.181339 -0.000423
    8 C 1 Y -1.780158 -0.000778 0.000073 -0.000879 -6.448900
    9 C 1 Z -0.004159 0.004405 -0.000740 -0.001812 -0.004469
   10 C 1 XX 0.000162 -0.479101 -1.227917 -1.701764 0.000245
   11 C 1 YY 0.000206 -0.589568 -1.587679 -1.495293 0.000216
   12 C 1 ZZ 0.000114 -0.368191 -1.181213 -1.093761 0.000152
   13 C 1 XY 0.072162 0.000036 -0.000008 -0.000014 -0.056807
   14 C 1 XZ -0.000106 -0.000730 0.001075 0.000722 0.000394
   15 C 1 YZ -0.000845 -0.000023 -0.000701 -0.000721 -0.001474
   16 C 2 S -0.000048 0.068317 -0.333776 0.353068 -0.000047
   17 C 2 S 0.000553 -0.929464 2.062848 -1.625487 0.000199
   18 C 2 X -0.000028 0.025267 -0.227739 0.058069 -0.000013
   19 C 2 Y -0.133427 -0.000070 0.000007 0.000028 0.191915
   20 C 2 Z 0.000314 0.000140 -0.000244 -0.000256 -0.000208
   21 C 2 S 0.000576 -1.350090 -0.194464 -0.731671 -0.000013
   22 C 2 X 0.000808 -1.659922 -0.452859 2.181396 -0.000374
   23 C 2 Y -1.779787 -0.000983 0.000119 0.000907 6.449286
   24 C 2 Z 0.004159 -0.003907 0.000076 0.003896 -0.004471
   25 C 2 XX -0.000286 0.479343 -1.227795 1.701792 -0.000228
   26 C 2 YY -0.000365 0.589891 -1.587538 1.495320 -0.000199
   27 C 2 ZZ -0.000230 0.368427 -1.181117 1.093777 -0.000137
   28 C 2 XY -0.072160 -0.000034 0.000001 -0.000011 -0.056782
   29 C 2 XZ -0.000107 0.000258 0.000245 0.000828 -0.000395
   30 C 2 YZ -0.000405 -0.000023 0.000701 -0.000721 -0.000803
   31 O 3 S 0.294018 0.261152 -0.029484 -0.127869 0.361501
   32 O 3 S 0.341399 0.179917 -0.014843 -0.288102 0.810161
   33 O 3 X 0.103920 0.086954 0.104896 0.047203 0.102436
   34 O 3 Y 0.124684 0.160710 0.116839 0.064354 0.154594
   35 O 3 Z -0.000482 0.000003 -0.000060 -0.000066 -0.001129
   36 O 3 S -3.777619 -3.105615 0.563087 2.137620 -6.828392
   37 O 3 X -0.723893 -0.134459 0.059139 0.158261 -1.183154
   38 O 3 Y -0.738280 -0.694874 0.370206 0.870650 -1.286552
   39 O 3 Z 0.002115 -0.000512 -0.000489 -0.000584 0.005161
   40 O 3 XX 0.879666 0.941373 -0.074802 -0.395191 1.119850
   41 O 3 YY 0.828899 0.807925 0.127793 -0.037426 1.061163
   42 O 3 ZZ 1.086515 0.869017 -0.112099 -0.535991 1.182534
   43 O 3 XY -0.154534 -0.018359 0.161793 0.189427 -0.209446
   44 O 3 XZ 0.000518 -0.000688 -0.000302 0.000215 0.001406
   45 O 3 YZ 0.000090 0.000004 -0.000399 -0.000894 0.000205
   46 O 4 S 0.294238 -0.260859 -0.029538 0.127870 -0.361541
   47 O 4 S 0.341532 -0.179574 -0.014888 0.288103 -0.810250
   48 O 4 X -0.103994 0.086871 -0.104876 0.047208 0.102462
   49 O 4 Y 0.124828 -0.160611 0.116802 -0.064356 -0.154611
   50 O 4 Z -0.000314 0.000209 -0.000228 0.000173 0.000117
   51 O 4 S -3.780145 3.101797 0.563759 -2.137642 6.829018
   52 O 4 X 0.723933 -0.133724 -0.059173 0.158246 -1.183322
   53 O 4 Y -0.738867 0.694077 0.370352 -0.870669 1.286668
   54 O 4 Z 0.001293 -0.000337 -0.000595 0.000715 -0.002965
   55 O 4 XX 0.880475 -0.940506 -0.074998 0.395201 -1.119951
   56 O 4 YY 0.829585 -0.807139 0.127620 0.037418 -1.061282
   57 O 4 ZZ 1.087242 -0.867930 -0.112280 0.535989 -1.182688
   58 O 4 XY 0.154530 -0.018172 -0.161796 0.189428 -0.209477
   59 O 4 XZ -0.000429 -0.000034 0.000178 -0.000448 0.000137
   60 O 4 YZ 0.000258 0.000281 -0.000544 0.000574 -0.000854
   61 O 5 S -0.294281 0.260883 -0.029457 -0.127970 -0.361439
   62 O 5 S -0.341577 0.179595 -0.014815 -0.288322 -0.810023
   63 O 5 X -0.103992 0.086855 0.104903 0.047172 -0.102444
   64 O 5 Y 0.124831 -0.160592 -0.116847 -0.064307 0.154597
   65 O 5 Z 0.000540 -0.000645 -0.000365 -0.000146 0.002170
   66 O 5 S 3.780762 -3.102166 0.562743 2.139486 6.827329
   67 O 5 X 0.724019 -0.133787 0.059071 0.158582 1.183067
   68 O 5 Y -0.739013 0.694193 -0.370135 -0.870992 -1.286165
   69 O 5 Z -0.003011 0.001613 -0.001473 -0.003100 -0.011320
   70 O 5 XX -0.880614 0.940573 -0.074724 -0.395506 -1.119649
   71 O 5 YY -0.829685 0.807169 0.127867 -0.037733 -1.061093
   72 O 5 ZZ -1.087390 0.868020 -0.111997 -0.536315 -1.182290
   73 O 5 XY -0.154563 0.018216 -0.161779 -0.189484 -0.209376
   74 O 5 XZ -0.000790 -0.000612 -0.000689 -0.000361 -0.002199
   75 O 5 YZ 0.000588 -0.000001 0.001101 0.002418 0.001313
   76 O 6 S -0.293990 -0.261168 -0.029504 0.127978 0.361483
   77 O 6 S -0.341367 -0.179937 -0.014843 0.288333 0.810124
   78 O 6 X 0.103901 0.086980 -0.104889 0.047175 -0.102464
   79 O 6 Y 0.124661 0.160742 -0.116818 0.064309 -0.154616
   80 O 6 Z 0.000257 -0.000439 0.000077 0.000093 0.000923
   81 O 6 S 3.777231 3.105800 0.563303 -2.139618 -6.828078
   82 O 6 X -0.723828 -0.134484 -0.059085 0.158590 1.183231
   83 O 6 Y -0.738240 -0.694855 -0.370265 0.871038 1.286333
   84 O 6 Z -0.000399 0.001789 0.000390 -0.001798 -0.003195
   85 O 6 XX -0.879571 -0.941433 -0.074897 0.395534 1.119768
   86 O 6 YY -0.828796 -0.808012 0.127719 0.037739 1.061207
   87 O 6 ZZ -1.086417 -0.869066 -0.112155 0.536346 1.182459
   88 O 6 XY 0.154535 0.018333 0.161778 -0.189489 -0.209409
   89 O 6 XZ 0.000156 -0.000110 -0.000209 0.000128 0.000657
   90 O 6 YZ -0.000240 -0.000278 -0.000158 0.000950 0.000255
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 7.18 TOTAL CPU TIME = 9.3 ( 0.2 MIN)
 TOTAL WALL CLOCK TIME= 17.3 SECONDS, CPU UTILIZATION IS 54.05%

     ----------------------------------------------------------------
     PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
     ----------------------------------------------------------------

          -----------------
          ENERGY COMPONENTS
          -----------------

         WAVEFUNCTION NORMALIZATION = 1.0000000000

                ONE ELECTRON ENERGY = -952.6334821299
                TWO ELECTRON ENERGY = 368.6706565333
           NUCLEAR REPULSION ENERGY = 208.9064512485
                                      ------------------
                       TOTAL ENERGY = -375.0563743481

 ELECTRON-ELECTRON POTENTIAL ENERGY = 368.6706565333
  NUCLEUS-ELECTRON POTENTIAL ENERGY = -1326.8799606234
   NUCLEUS-NUCLEUS POTENTIAL ENERGY = 208.9064512485
                                      ------------------
             TOTAL POTENTIAL ENERGY = -749.3028528415
               TOTAL KINETIC ENERGY = 374.2464784935
                 VIRIAL RATIO (V/T) = 2.0021640707

          ---------------------------------------
          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 -0.000010 -0.000030 -0.000098 -0.000078 1.000780
    2 -0.000009 -0.000032 -0.000086 -0.000090 1.000389
    3 0.542305 0.500307 0.513564 0.443933 -0.000292
    4 0.479016 0.521113 0.464565 0.535415 -0.000292
    5 0.501873 0.455562 0.561421 0.481253 -0.000292
    6 0.476825 0.523081 0.460635 0.539567 -0.000292

                      6 7 8 9 10

                  2.000000 2.000000 2.000000 2.000000 2.000000

    1 1.000771 0.297199 0.204759 0.159820 0.113957
    2 1.001163 0.297217 0.204744 0.159832 0.113943
    3 -0.000483 0.351398 0.397656 0.420043 0.443034
    4 -0.000484 0.351405 0.397608 0.420119 0.443000
    5 -0.000483 0.351373 0.397614 0.420082 0.443065
    6 -0.000484 0.351408 0.397618 0.420104 0.443001

                     11 12 13 14 15

                  2.000000 2.000000 2.000000 2.000000 2.000000

    1 0.694347 0.175385 0.232536 0.215066 0.416471
    2 0.694345 0.175387 0.232531 0.215071 0.416478
    3 0.152828 0.412315 0.383749 0.392452 0.291764
    4 0.152826 0.412309 0.383732 0.392473 0.291766
    5 0.152827 0.412290 0.383724 0.392466 0.291754
    6 0.152827 0.412315 0.383729 0.392472 0.291768

                     16 17 18 19 20

                  2.000000 2.000000 2.000000 2.000000 2.000000

    1 0.195714 0.268613 0.101029 0.043351 0.017262
    2 0.195707 0.268603 0.101029 0.043355 0.017260
    3 0.402147 0.365710 0.449493 0.478313 0.491325
    4 0.402138 0.365691 0.449483 0.478333 0.491414
    5 0.402155 0.365690 0.449478 0.478332 0.491338
    6 0.402139 0.365693 0.449489 0.478316 0.491402

                     21 22 23

                  2.000000 2.000000 2.000000

    1 0.210434 0.014535 0.012004
    2 0.210432 0.014530 0.012005
    3 0.394776 0.492790 0.493964
    4 0.394783 0.492668 0.494017
    5 0.394792 0.492777 0.494008
    6 0.394782 0.492700 0.494002

               ----- POPULATIONS IN EACH AO -----
                             MULLIKEN LOWDIN
              1 C 1 S 1.99693 1.97310
              2 C 1 S 0.69368 0.35410
              3 C 1 X 0.71785 0.63433
              4 C 1 Y 0.68883 0.60594
              5 C 1 Z 0.38514 0.34294
              6 C 1 S 0.33877 0.27200
              7 C 1 X 0.11612 0.30873
              8 C 1 Y 0.00792 0.26797
              9 C 1 Z 0.29408 0.35080
             10 C 1 XX 0.03309 0.20341
             11 C 1 YY 0.04450 0.22947
             12 C 1 ZZ -0.02387 0.09633
             13 C 1 XY 0.04312 0.08532
             14 C 1 XZ 0.00587 0.01167
             15 C 1 YZ 0.03179 0.06455
             16 C 2 S 1.99693 1.97310
             17 C 2 S 0.69368 0.35410
             18 C 2 X 0.71785 0.63432
             19 C 2 Y 0.68884 0.60594
             20 C 2 Z 0.38514 0.34294
             21 C 2 S 0.33876 0.27200
             22 C 2 X 0.11612 0.30873
             23 C 2 Y 0.00791 0.26797
             24 C 2 Z 0.29408 0.35080
             25 C 2 XX 0.03309 0.20341
             26 C 2 YY 0.04450 0.22947
             27 C 2 ZZ -0.02387 0.09633
             28 C 2 XY 0.04312 0.08532
             29 C 2 XZ 0.00587 0.01167
             30 C 2 YZ 0.03179 0.06455
             31 O 3 S 1.99554 1.97755
             32 O 3 S 0.88043 0.70171
             33 O 3 X 1.02946 0.99826
             34 O 3 Y 0.93079 0.88339
             35 O 3 Z 0.88761 0.85842
             36 O 3 S 0.98959 0.49224
             37 O 3 X 0.72813 0.73839
             38 O 3 Y 0.60248 0.63530
             39 O 3 Z 0.74625 0.74717
             40 O 3 XX 0.00038 0.17905
             41 O 3 YY 0.00798 0.18895
             42 O 3 ZZ -0.00119 0.17633
             43 O 3 XY 0.00796 0.01347
             44 O 3 XZ 0.00209 0.00228
             45 O 3 YZ 0.00561 0.00715
             46 O 4 S 1.99554 1.97755
             47 O 4 S 0.88043 0.70171
             48 O 4 X 1.02946 0.99826
             49 O 4 Y 0.93079 0.88339
             50 O 4 Z 0.88761 0.85842
             51 O 4 S 0.98959 0.49224
             52 O 4 X 0.72813 0.73839
             53 O 4 Y 0.60248 0.63530
             54 O 4 Z 0.74626 0.74717
             55 O 4 XX 0.00037 0.17905
             56 O 4 YY 0.00798 0.18895
             57 O 4 ZZ -0.00119 0.17633
             58 O 4 XY 0.00796 0.01347
             59 O 4 XZ 0.00209 0.00228
             60 O 4 YZ 0.00561 0.00715
             61 O 5 S 1.99554 1.97755
             62 O 5 S 0.88043 0.70171
             63 O 5 X 1.02946 0.99826
             64 O 5 Y 0.93079 0.88339
             65 O 5 Z 0.88761 0.85842
             66 O 5 S 0.98959 0.49224
             67 O 5 X 0.72813 0.73840
             68 O 5 Y 0.60248 0.63530
             69 O 5 Z 0.74625 0.74717
             70 O 5 XX 0.00037 0.17905
             71 O 5 YY 0.00798 0.18895
             72 O 5 ZZ -0.00119 0.17634
             73 O 5 XY 0.00796 0.01347
             74 O 5 XZ 0.00209 0.00228
             75 O 5 YZ 0.00561 0.00715
             76 O 6 S 1.99554 1.97755
             77 O 6 S 0.88043 0.70171
             78 O 6 X 1.02946 0.99826
             79 O 6 Y 0.93079 0.88339
             80 O 6 Z 0.88761 0.85842
             81 O 6 S 0.98959 0.49224
             82 O 6 X 0.72813 0.73839
             83 O 6 Y 0.60248 0.63530
             84 O 6 Z 0.74626 0.74717
             85 O 6 XX 0.00037 0.17905
             86 O 6 YY 0.00798 0.18895
             87 O 6 ZZ -0.00119 0.17633
             88 O 6 XY 0.00796 0.01347
             89 O 6 XZ 0.00209 0.00228
             90 O 6 YZ 0.00561 0.00715

          ----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
          (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)

             1 2 3 4 5

    1 4.2715415
    2 0.3053192 4.2715143
    3 0.4873471 -0.0888675 8.5241385
    4 -0.0888696 0.4873549 0.0023187 8.5241392
    5 0.4873454 -0.0888667 -0.1141240 0.0022776 8.5241459
    6 -0.0888689 0.4873491 0.0022777 -0.1141224 0.0023189

             6

    6 8.5241416

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM MULL.POP. CHARGE LOW.POP. CHARGE
    1 C 5.373815 0.626185 5.800652 0.199348
    2 C 5.373803 0.626197 5.800652 0.199348
    3 O 8.813091 -0.813091 8.599670 -0.599670
    4 O 8.813098 -0.813098 8.599674 -0.599674
    5 O 8.813097 -0.813097 8.599679 -0.599679
    6 O 8.813096 -0.813096 8.599673 -0.599673

          -------------------------------
          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 1.494 0.900 1 3 1.276 1.527 1 5 1.276 1.527
    2 4 1.276 1.527 2 6 1.276 1.527 3 5 2.210 0.051
    4 6 2.210 0.051

                       TOTAL BONDED FREE
      ATOM VALENCE VALENCE VALENCE
    1 C 3.935 3.935 0.000
    2 C 3.935 3.935 0.000
    3 O 1.585 1.585 0.000
    4 O 1.585 1.585 0.000
    5 O 1.585 1.585 0.000
    6 O 1.585 1.585 0.000

          ---------------------
          ELECTROSTATIC MOMENTS
          ---------------------

 POINT 1 X Y Z (BOHR) CHARGE
                 0.000000 0.000000 0.000000 -2.00 (A.U.)
         DX DY DZ /D/ (DEBYE)
    -0.000001 -0.000025 -0.009221 0.009221
 ...... END OF PROPERTY EVALUATION ......
 STEP CPU TIME = 0.06 TOTAL CPU TIME = 9.4 ( 0.2 MIN)
 TOTAL WALL CLOCK TIME= 17.3 SECONDS, CPU UTILIZATION IS 54.40%

     ---------------------------------------------
     1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS
     ---------------------------------------------
 ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ......
 STEP CPU TIME = 0.37 TOTAL CPU TIME = 9.8 ( 0.2 MIN)
 TOTAL WALL CLOCK TIME= 17.9 SECONDS, CPU UTILIZATION IS 54.52%

     ----------------------------------------------
     TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS
     ----------------------------------------------

     114627 WORDS REQUIRED, 9999565 WORDS AVAILABLE
 THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 8157/ 1298 BLOCKS.
 THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 35365
 STEP CPU TIME = 71.20 TOTAL CPU TIME = 81.0 ( 1.3 MIN)
 TOTAL WALL CLOCK TIME= 93.4 SECONDS, CPU UTILIZATION IS 86.65%
 ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ......
 STEP CPU TIME = 0.00 TOTAL CPU TIME = 81.0 ( 1.3 MIN)
 TOTAL WALL CLOCK TIME= 93.4 SECONDS, CPU UTILIZATION IS 86.65%

     -------------------------------------------
     COUPLED-PERTURBED CLOSED SHELL HARTREE-FOCK
     -------------------------------------------
 THE CPHF HAS 1541 INDEPENDENT ORBITAL ROTATIONS.
 SOLVING FOR 18 NUCLEAR RESPONSES AND 0 ELECTRIC FIELD RESPONSES
           -FA- WILL USE 54378 WORDS,
           -TA- WILL USE 164871 WORDS,
          -FCK- WILL USE 243865 WORDS,
 -WXY- AND -YA- WILL USE 342471 WORDS,
               THERE ARE 9999565 WORDS OF REPLICATED MEMORY AVAILABLE.
        TIME FOR -FA- = 0.000
        TIME FOR -TA- = 0.060
        TIME FOR -FCK- = 7.120
 PRECONDITIONED CONJUGATE GRADIENT SOLVER CONV. TOLERANCE=5.00E-05
 ITER RESPONSE ERROR IMPROVED
   1 3.63715E-01 18
   2 1.58950E-01 18
   3 4.13741E-02 18
   4 2.05612E-02 18
   5 6.51000E-03 18
   6 2.86392E-03 18
   7 7.98240E-04 18
   8 3.08516E-04 18
   9 8.28455E-05 18
  10 2.65641E-05 8
 THE CPHF HAS CONVERGED AFTER 10 ITERATIONS.
 IT REQUIRED 170 FOCK-LIKE BUILDS TO FIND THE 18 SYMMETRY UNIQUE RESPONSES.
        TIME FOR -YA- = 67.810
 ...... DONE WITH CPHF CONTRIBUTIONS ......
 STEP CPU TIME = 75.00 TOTAL CPU TIME = 156.0 ( 2.6 MIN)
 TOTAL WALL CLOCK TIME= 168.3 SECONDS, CPU UTILIZATION IS 92.66%

          PARAMETERS CONTROLLING GEOMETRY SEARCH ARE
          METHOD =QA UPHESS =BFGS
          NNEG = 0 NFRZ = 0
          NSTEP = 200 IFOLOW = 1
          HESS =CALC RESTAR = F
          IHREP = 10 HSSEND = F
          NPRT = 0 NPUN = 0
          OPTTOL = 1.000E-06 RMIN = 1.500E-03
          RMAX = 1.000E-01 RLIM = 7.000E-02
          DXMAX = 3.000E-01 PURIFY = F
          MOVIE = F TRUPD = T
          TRMAX = 5.000E-01 TRMIN = 5.000E-02
          ITBMAT = 5 STPT = F
          STSTEP = 1.000E-02 PROJCT= T

 THE GRADIENT AT THE INITIAL GEOMETRY IS KNOWN.
 PROCEEDING DIRECTLY TO THE GEOMETRY SEARCH...

          NSERCH= 0 ENERGY= -375.0563743

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.1174630 -0.0000030 -0.0011673
  2 C 6.0 -0.1174620 0.0000003 0.0002547
  3 O 8.0 -0.0373524 -0.0267647 0.0004418
  4 O 8.0 0.0373536 -0.0267659 0.0000144
  5 O 8.0 -0.0373547 0.0267683 0.0004842
  6 O 8.0 0.0373524 0.0267650 -0.0000279

          MAXIMUM GRADIENT = 0.1174630 RMS GRADIENT = 0.0447483
          FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH = 0.155270
          RADIUS OF STEP TAKEN= 0.15527 CURRENT TRUST RADIUS= 0.30000

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7895594033 0.0000005105 -0.0003376746
 C 6.0 0.7895597717 0.0000007982 -0.0003012158
 O 8.0 -1.3571230676 -1.1032007495 -0.0024245980
 O 8.0 1.3571194259 -1.1031979427 0.0024716009
 O 8.0 -1.3571199658 1.1031974428 0.0023249291
 O 8.0 1.3571231674 1.1031999408 -0.0022779282

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5791192 * 1.2406393 * 2.4135627 * 1.2406351 *
   2 C 1.5791192 * 0.0000000 2.4135669 * 1.2406366 * 2.4135624 *
   3 O 1.2406393 * 2.4135669 * 0.0000000 2.7142469 * 2.2064033 *
   4 O 2.4135627 * 1.2406366 * 2.7142469 * 0.0000000 3.4978960
   5 O 1.2406351 * 2.4135624 * 2.2064033 * 3.4978960 0.0000000
   6 O 2.4135656 * 1.2406371 * 3.4979046 2.2064030 * 2.7142470 *

                6 O

   1 C 2.4135656 *
   2 C 1.2406371 *
   3 O 3.4979046
   4 O 2.2064030 *
   5 O 2.7142470 *
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 156.0 ( 2.6 MIN)
 TOTAL WALL CLOCK TIME= 168.3 SECONDS, CPU UTILIZATION IS 92.67%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6379386
        426 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.94 TOTAL CPU TIME = 157.9 ( 2.6 MIN)
 TOTAL WALL CLOCK TIME= 177.9 SECONDS, CPU UTILIZATION IS 88.76%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 2.00E-07

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0597762610 -375.0597762610 0.063206642 0.026971127
   2 1 0 -375.0690521149 -0.0092758539 0.035167625 0.008570899
   3 2 0 -375.0699764377 -0.0009243228 0.004636333 0.004399525
   4 3 0 -375.0701746324 -0.0001981947 0.001172058 0.000743390
   5 4 0 -375.0701801950 -0.0000055626 0.001049533 0.000230020
   6 5 0 -375.0701808019 -0.0000006069 0.000160469 0.000023603
   7 6 0 -375.0701808172 -0.0000000154 0.000009565 0.000006378
   8 7 0 -375.0701808186 -0.0000000014 0.000008089 0.000003046
   9 8 0 -375.0701808188 -0.0000000002 0.000003123 0.000001288
  10 9 0 -375.0701808188 0.0000000000 0.000000727 0.000000486
  11 10 0 -375.0701808188 0.0000000000 0.000000444 0.000000198
  12 11 0 -375.0701808188 0.0000000000 0.000000194 0.000000082
  13 12 0 -375.0701808188 0.0000000000 0.000000025 0.000000016

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 6.0 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0701808188 AFTER 13 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 6.08 TOTAL CPU TIME = 164.0 ( 2.7 MIN)
 TOTAL WALL CLOCK TIME= 184.3 SECONDS, CPU UTILIZATION IS 88.98%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.09 TOTAL CPU TIME = 164.1 ( 2.7 MIN)
 TOTAL WALL CLOCK TIME= 184.3 SECONDS, CPU UTILIZATION IS 89.02%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.89 TOTAL CPU TIME = 170.0 ( 2.8 MIN)
 TOTAL WALL CLOCK TIME= 190.1 SECONDS, CPU UTILIZATION IS 89.43%

          NSERCH= 1 ENERGY= -375.0701808

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0072093 0.0000043 -0.0000576
  2 C 6.0 -0.0072086 -0.0000001 -0.0000930
  3 O 8.0 0.0018278 0.0045660 0.0000611
  4 O 8.0 -0.0018298 0.0045691 0.0000142
  5 O 8.0 0.0018304 -0.0045707 0.0000042
  6 O 8.0 -0.0018291 -0.0045686 0.0000711

          MAXIMUM GRADIENT = 0.0072093 RMS GRADIENT = 0.0033403
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS -0.0138064708
          PREDICTED ENERGY CHANGE WAS -0.0135672923 RATIO= 1.018
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH = 0.036747
          RADIUS OF STEP TAKEN= 0.03675 CURRENT TRUST RADIUS= 0.31054

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7980121911 -0.0000001756 -0.0001435104
 C 6.0 0.7980123260 0.0000009163 -0.0001092904
 O 8.0 -1.3636498089 -1.1069016020 -0.0040989274
 O 8.0 1.3636463125 -1.1068991326 0.0039528860
 O 8.0 -1.3636465142 1.1068988322 0.0038047428
 O 8.0 1.3636498039 1.1069011617 -0.0039507872

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5960245 * 1.2430577 * 2.4285818 * 1.2430540 *
   2 C 1.5960245 * 0.0000000 2.4285865 * 1.2430551 * 2.4285813 *
   3 O 1.2430577 * 2.4285865 * 0.0000000 2.7273080 * 2.2138145 *
   4 O 2.4285818 * 1.2430551 * 2.7273080 * 0.0000000 3.5126952
   5 O 1.2430540 * 2.4285813 * 2.2138145 * 3.5126952 0.0000000
   6 O 2.4285855 * 1.2430562 * 3.5127035 2.2138144 * 2.7273073 *

                6 O

   1 C 2.4285855 *
   2 C 1.2430562 *
   3 O 3.5127035
   4 O 2.2138144 *
   5 O 2.7273073 *
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 170.0 ( 2.8 MIN)
 TOTAL WALL CLOCK TIME= 190.1 SECONDS, CPU UTILIZATION IS 89.43%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6416287
        428 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.95 TOTAL CPU TIME = 171.9 ( 2.9 MIN)
 TOTAL WALL CLOCK TIME= 202.9 SECONDS, CPU UTILIZATION IS 84.75%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 1.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0703538041 -375.0703538041 0.005932455 0.003033059
   2 1 0 -375.0704370887 -0.0000832846 0.001757610 0.000685479
   3 2 0 -375.0704446808 -0.0000075921 0.000271735 0.000317090
   4 3 0 -375.0704458056 -0.0000011247 0.000086446 0.000050845
   5 4 0 -375.0704458656 -0.0000000600 0.000026200 0.000020315
   6 5 0 -375.0704458745 -0.0000000089 0.000009074 0.000005765
   7 6 0 -375.0704458756 -0.0000000011 0.000006297 0.000002341
   8 7 0 -375.0704458757 -0.0000000001 0.000002021 0.000000900
   9 8 0 -375.0704458757 0.0000000000 0.000000663 0.000000301
  10 9 0 -375.0704458757 0.0000000000 0.000000481 0.000000118
  11 10 0 -375.0704458757 0.0000000000 0.000000126 0.000000030
  12 11 0 -375.0704458757 0.0000000000 0.000000034 0.000000010
  13 12 0 -375.0704458757 0.0000000000 0.000000000 0.000000004

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 5.5 SECONDS ( 0.4 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0704458757 AFTER 13 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 6.10 TOTAL CPU TIME = 178.0 ( 3.0 MIN)
 TOTAL WALL CLOCK TIME= 209.3 SECONDS, CPU UTILIZATION IS 85.07%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.09 TOTAL CPU TIME = 178.1 ( 3.0 MIN)
 TOTAL WALL CLOCK TIME= 209.3 SECONDS, CPU UTILIZATION IS 85.12%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.85 TOTAL CPU TIME = 184.0 ( 3.1 MIN)
 TOTAL WALL CLOCK TIME= 215.0 SECONDS, CPU UTILIZATION IS 85.56%

          NSERCH= 2 ENERGY= -375.0704459

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0028872 0.0000031 0.0000069
  2 C 6.0 -0.0028869 -0.0000003 -0.0000307
  3 O 8.0 0.0000869 -0.0004262 0.0000275
  4 O 8.0 -0.0000889 -0.0004235 -0.0000156
  5 O 8.0 0.0000894 0.0004224 -0.0000266
  6 O 8.0 -0.0000877 0.0004246 0.0000385

          MAXIMUM GRADIENT = 0.0028872 RMS GRADIENT = 0.0009839
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS -0.0002650569
          PREDICTED ENERGY CHANGE WAS -0.0002243922 RATIO= 1.181
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH = 0.017000
          RADIUS OF STEP TAKEN= 0.01700 CURRENT TRUST RADIUS= 0.05197

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.8013644494 0.0000000403 -0.0001210738
 C 6.0 0.8013643779 0.0000012276 -0.0000411810
 O 8.0 -1.3665403087 -1.1066956806 -0.0066082001
 O 8.0 1.3665363047 -1.1066928659 0.0064168864
 O 8.0 -1.3665362167 1.1066921723 0.0062817498
 O 8.0 1.3665402204 1.1066951063 -0.0064730678

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.6027288 * 1.2426750 * 2.4340513 * 1.2426695 *
   2 C 1.6027288 * 0.0000000 2.4340567 * 1.2426717 * 2.4340497 *
   3 O 1.2426750 * 2.4340567 * 0.0000000 2.7331077 * 2.2134254 *
   4 O 2.4340513 * 1.2426717 * 2.7331077 * 0.0000000 3.5169246
   5 O 1.2426695 * 2.4340497 * 2.2134254 * 3.5169246 0.0000000
   6 O 2.4340553 * 1.2426731 * 3.5169345 2.2134255 * 2.7331062 *

                6 O

   1 C 2.4340553 *
   2 C 1.2426731 *
   3 O 3.5169345
   4 O 2.2134255 *
   5 O 2.7331062 *
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 184.0 ( 3.1 MIN)
 TOTAL WALL CLOCK TIME= 215.0 SECONDS, CPU UTILIZATION IS 85.56%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6466906
        432 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.95 TOTAL CPU TIME = 185.9 ( 3.1 MIN)
 TOTAL WALL CLOCK TIME= 227.8 SECONDS, CPU UTILIZATION IS 81.61%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 1.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0704459140 -375.0704459140 0.003127936 0.001040518
   2 1 0 -375.0704650661 -0.0000191521 0.001240415 0.000274669
   3 2 0 -375.0704668770 -0.0000018109 0.000125516 0.000159341
   4 3 0 -375.0704672302 -0.0000003532 0.000046196 0.000026751
   5 4 0 -375.0704672510 -0.0000000208 0.000030197 0.000015871
   6 5 0 -375.0704672575 -0.0000000065 0.000006137 0.000003989
   7 6 0 -375.0704672578 -0.0000000003 0.000005143 0.000001489
   8 7 0 -375.0704672579 -0.0000000001 0.000000575 0.000000485
   9 8 0 -375.0704672579 0.0000000000 0.000000368 0.000000133
  10 9 0 -375.0704672579 0.0000000000 0.000000163 0.000000053
  11 10 0 -375.0704672579 0.0000000000 0.000000065 0.000000013
  12 11 0 -375.0704672579 0.0000000000 0.000000000 0.000000004

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 5.1 SECONDS ( 0.4 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0704672579 AFTER 12 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 5.68 TOTAL CPU TIME = 191.6 ( 3.2 MIN)
 TOTAL WALL CLOCK TIME= 234.2 SECONDS, CPU UTILIZATION IS 81.80%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.08 TOTAL CPU TIME = 191.7 ( 3.2 MIN)
 TOTAL WALL CLOCK TIME= 234.2 SECONDS, CPU UTILIZATION IS 81.84%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.85 TOTAL CPU TIME = 197.5 ( 3.3 MIN)
 TOTAL WALL CLOCK TIME= 240.0 SECONDS, CPU UTILIZATION IS 82.31%

          NSERCH= 3 ENERGY= -375.0704673

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0001510 0.0000048 0.0000031
  2 C 6.0 -0.0001512 -0.0000003 0.0000035
  3 O 8.0 0.0000206 -0.0000420 0.0000429
  4 O 8.0 -0.0000231 -0.0000386 -0.0000462
  5 O 8.0 0.0000242 0.0000363 -0.0000461
  6 O 8.0 -0.0000216 0.0000399 0.0000428

          MAXIMUM GRADIENT = 0.0001512 RMS GRADIENT = 0.0000586
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS -0.0000213822
          PREDICTED ENERGY CHANGE WAS -0.0000198402 RATIO= 1.078
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH = 0.013524
          RADIUS OF STEP TAKEN= 0.01352 CURRENT TRUST RADIUS= 0.05000

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.8017011437 0.0000001748 -0.0001262530
 C 6.0 0.8017011087 0.0000019677 -0.0000455153
 O 8.0 -1.3668747064 -1.1066544334 -0.0101602064
 O 8.0 1.3668685844 -1.1066500270 0.0099736487
 O 8.0 -1.3668685093 1.1066489639 0.0098387179
 O 8.0 1.3668745946 1.1066533540 -0.0100252784

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.6034023 * 1.2426610 * 2.4346399 * 1.2426524 *
   2 C 1.6034023 * 0.0000000 2.4346482 * 1.2426557 * 2.4346374 *
   3 O 1.2426610 * 2.4346482 * 0.0000000 2.7338174 * 2.2133937 *
   4 O 2.4346399 * 1.2426557 * 2.7338174 * 0.0000000 3.5173869
   5 O 1.2426524 * 2.4346374 * 2.2133937 * 3.5173869 0.0000000
   6 O 2.4346458 * 1.2426576 * 3.5174020 2.2133937 * 2.7338153 *

                6 O

   1 C 2.4346458 *
   2 C 1.2426576 *
   3 O 3.5174020
   4 O 2.2133937 *
   5 O 2.7338153 *
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 197.6 ( 3.3 MIN)
 TOTAL WALL CLOCK TIME= 240.0 SECONDS, CPU UTILIZATION IS 82.32%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6521444
        435 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.95 TOTAL CPU TIME = 199.5 ( 3.3 MIN)
 TOTAL WALL CLOCK TIME= 252.8 SECONDS, CPU UTILIZATION IS 78.92%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 1.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0704482833 -375.0704482833 0.001053713 0.000908308
   2 1 0 -375.0704665201 -0.0000182368 0.000551119 0.000321166
   3 2 0 -375.0704687408 -0.0000022207 0.000071091 0.000068085
   4 3 0 -375.0704688198 -0.0000000789 0.000064315 0.000030869
   5 4 0 -375.0704688475 -0.0000000277 0.000008628 0.000010229
   6 5 0 -375.0704688502 -0.0000000027 0.000007539 0.000004313
   7 6 0 -375.0704688506 -0.0000000004 0.000003246 0.000001268
   8 7 0 -375.0704688507 0.0000000000 0.000000806 0.000000463
   9 8 0 -375.0704688507 0.0000000000 0.000000456 0.000000203
  10 9 0 -375.0704688507 0.0000000000 0.000000243 0.000000057
  11 10 0 -375.0704688507 0.0000000000 0.000000042 0.000000019
  12 11 0 -375.0704688507 0.0000000000 0.000000000 0.000000003

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 5.2 SECONDS ( 0.4 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0704688507 AFTER 12 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 5.73 TOTAL CPU TIME = 205.2 ( 3.4 MIN)
 TOTAL WALL CLOCK TIME= 258.6 SECONDS, CPU UTILIZATION IS 79.38%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.09 TOTAL CPU TIME = 205.3 ( 3.4 MIN)
 TOTAL WALL CLOCK TIME= 258.6 SECONDS, CPU UTILIZATION IS 79.41%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.85 TOTAL CPU TIME = 211.2 ( 3.5 MIN)
 TOTAL WALL CLOCK TIME= 264.3 SECONDS, CPU UTILIZATION IS 79.90%

          NSERCH= 4 ENERGY= -375.0704689

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 -0.0000761 0.0000075 0.0000012
  2 C 6.0 0.0000761 -0.0000001 0.0000022
  3 O 8.0 -0.0000164 -0.0000304 0.0000682
  4 O 8.0 0.0000126 -0.0000251 -0.0000699
  5 O 8.0 -0.0000108 0.0000214 -0.0000696
  6 O 8.0 0.0000147 0.0000267 0.0000679

          MAXIMUM GRADIENT = 0.0000761 RMS GRADIENT = 0.0000435
          HESSIAN UPDATED USING THE BFGS FORMULA
          WARNING! HEREDITARY POSITIVE DEFINITENESS ENDANGERED
 LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.093875
 *** THIS MODE HAS AN INCORRECT CURVATURE ***
 THE COMPONENTS OF THIS MODE FOLLOWS:
       -0.436499 0.000758 -0.004994 0.436575 0.000633
       -0.003947 -0.360288 0.006205 0.162300 0.358549
        0.007762 -0.157831 -0.358269 -0.008314 -0.157573
        0.359931 -0.007043 0.162045
             ACTUAL ENERGY CHANGE WAS -0.0000015928
          PREDICTED ENERGY CHANGE WAS -0.0000007287 RATIO= 2.186
          TRIM/QA LAMBDA FOR NON-TS MODES = -0.09646223
          TRIM/QA STEP HAS LENGTH = 0.050000
          RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7901978485 -0.0000214099 0.0000022721
 C 6.0 0.7901958274 -0.0000158311 0.0000544751
 O 8.0 -1.3574319071 -1.1067827752 -0.0147153044
 O 8.0 1.3574760566 -1.1068231823 0.0144145258
 O 8.0 -1.3574841405 1.1068380433 0.0142725263
 O 8.0 1.3574419404 1.1068051553 -0.0145733814

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5803937 * 1.2437411 * 2.4161376 * 1.2438469 *
   2 C 1.5803937 * 0.0000000 2.4160828 * 1.2437989 * 2.4161657 *
   3 O 1.2437411 * 2.4160828 * 0.0000000 2.7150642 * 2.2138106 *
   4 O 2.4161376 * 1.2437989 * 2.7150642 * 0.0000000 3.5030422
   5 O 1.2438469 * 2.4161657 * 2.2138106 * 3.5030422 0.0000000
   6 O 2.4161196 * 1.2437985 * 3.5029290 2.2138181 * 2.7150793 *

                6 O

   1 C 2.4161196 *
   2 C 1.2437985 *
   3 O 3.5029290
   4 O 2.2138181 *
   5 O 2.7150793 *
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 211.2 ( 3.5 MIN)
 TOTAL WALL CLOCK TIME= 264.3 SECONDS, CPU UTILIZATION IS 79.90%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6628617
        442 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.97 TOTAL CPU TIME = 213.2 ( 3.6 MIN)
 TOTAL WALL CLOCK TIME= 277.8 SECONDS, CPU UTILIZATION IS 76.74%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 1.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0700926007 -375.0700926007 0.010805006 0.003548939
   2 1 0 -375.0702446597 -0.0001520590 0.004221664 0.000940373
   3 2 0 -375.0702579775 -0.0000133178 0.000369440 0.000464047
   4 3 0 -375.0702608473 -0.0000028698 0.000128937 0.000064019
   5 4 0 -375.0702609435 -0.0000000962 0.000069800 0.000031348
   6 5 0 -375.0702609719 -0.0000000283 0.000018493 0.000009385
   7 6 0 -375.0702609738 -0.0000000019 0.000018720 0.000003830
   8 7 0 -375.0702609742 -0.0000000004 0.000002133 0.000001144
   9 8 0 -375.0702609742 0.0000000000 0.000001171 0.000000419
  10 9 0 -375.0702609742 0.0000000000 0.000000621 0.000000174
  11 10 0 -375.0702609742 0.0000000000 0.000000179 0.000000043
  12 11 0 -375.0702609742 0.0000000000 0.000000044 0.000000010
  13 12 0 -375.0702609742 0.0000000000 0.000000000 0.000000004

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 5.7 SECONDS ( 0.4 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0702609742 AFTER 13 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 6.29 TOTAL CPU TIME = 219.5 ( 3.7 MIN)
 TOTAL WALL CLOCK TIME= 284.2 SECONDS, CPU UTILIZATION IS 77.23%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.09 TOTAL CPU TIME = 219.5 ( 3.7 MIN)
 TOTAL WALL CLOCK TIME= 284.2 SECONDS, CPU UTILIZATION IS 77.26%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.89 TOTAL CPU TIME = 225.4 ( 3.8 MIN)
 TOTAL WALL CLOCK TIME= 289.9 SECONDS, CPU UTILIZATION IS 77.76%

          NSERCH= 5 ENERGY= -375.0702610

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0097610 -0.0001072 0.0000504
  2 C 6.0 -0.0097672 -0.0000105 0.0000288
  3 O 8.0 0.0001562 -0.0008411 0.0000802
  4 O 8.0 -0.0001211 -0.0009020 -0.0001197
  5 O 8.0 0.0000976 0.0009542 -0.0001256
  6 O 8.0 -0.0001265 0.0009067 0.0000859

          MAXIMUM GRADIENT = 0.0097672 RMS GRADIENT = 0.0032834
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS 0.0002078764
          PREDICTED ENERGY CHANGE WAS -0.0001238710 RATIO= -1.678
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH = 0.065914
          TRIM/QA LAMBDA FOR NON-TS MODES = -0.00297735
          TRIM/QA STEP HAS LENGTH = 0.050000
          RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.8012817152 -0.0000035685 -0.0001274557
 C 6.0 0.8012815362 -0.0000008401 -0.0000496656
 O 8.0 -1.3668510113 -1.1064854598 -0.0196727829
 O 8.0 1.3668546213 -1.1064894640 0.0194888739
 O 8.0 -1.3668569487 1.1064914201 0.0193530859
 O 8.0 1.3668534459 1.1064879123 -0.0195369420

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.6025633 * 1.2428004 * 2.4342373 * 1.2428137 *
   2 C 1.6025633 * 0.0000000 2.4342334 * 1.2428080 * 2.4342403 *
   3 O 1.2428004 * 2.4342334 * 0.0000000 2.7339861 * 2.2133210 *
   4 O 2.4342373 * 1.2428080 * 2.7339861 * 0.0000000 3.5171670
   5 O 1.2428137 * 2.4342403 * 2.2133210 * 3.5171670 0.0000000
   6 O 2.4342371 * 1.2428068 * 3.5171567 2.2133215 * 2.7339870 *

                6 O

   1 C 2.4342371 *
   2 C 1.2428068 *
   3 O 3.5171567
   4 O 2.2133215 *
   5 O 2.7339870 *
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 225.4 ( 3.8 MIN)
 TOTAL WALL CLOCK TIME= 289.9 SECONDS, CPU UTILIZATION IS 77.76%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6587341
        440 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.95 TOTAL CPU TIME = 227.4 ( 3.8 MIN)
 TOTAL WALL CLOCK TIME= 302.7 SECONDS, CPU UTILIZATION IS 75.12%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 1.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0703115271 -375.0703115271 0.010189097 0.003543871
   2 1 0 -375.0704595663 -0.0001480393 0.003997746 0.000921282
   3 2 0 -375.0704729337 -0.0000133674 0.000351095 0.000459065
   4 3 0 -375.0704757317 -0.0000027980 0.000129643 0.000062425
   5 4 0 -375.0704758391 -0.0000001074 0.000069779 0.000033977
   6 5 0 -375.0704758712 -0.0000000320 0.000020187 0.000009408
   7 6 0 -375.0704758732 -0.0000000020 0.000020054 0.000003766
   8 7 0 -375.0704758737 -0.0000000005 0.000001991 0.000001122
   9 8 0 -375.0704758737 0.0000000000 0.000001210 0.000000382
  10 9 0 -375.0704758737 0.0000000000 0.000000633 0.000000167
  11 10 0 -375.0704758737 0.0000000000 0.000000175 0.000000044
  12 11 0 -375.0704758737 0.0000000000 0.000000000 0.000000009

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 5.2 SECONDS ( 0.4 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0704758737 AFTER 12 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 5.79 TOTAL CPU TIME = 233.2 ( 3.9 MIN)
 TOTAL WALL CLOCK TIME= 309.1 SECONDS, CPU UTILIZATION IS 75.43%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.08 TOTAL CPU TIME = 233.3 ( 3.9 MIN)
 TOTAL WALL CLOCK TIME= 309.1 SECONDS, CPU UTILIZATION IS 75.46%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.85 TOTAL CPU TIME = 239.1 ( 4.0 MIN)
 TOTAL WALL CLOCK TIME= 314.9 SECONDS, CPU UTILIZATION IS 75.94%

          NSERCH= 6 ENERGY= -375.0704759

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0005325 -0.0000142 0.0000012
  2 C 6.0 -0.0005329 0.0000006 0.0000000
  3 O 8.0 -0.0001947 -0.0001372 0.0001323
  4 O 8.0 0.0001987 -0.0001451 -0.0001330
  5 O 8.0 -0.0002015 0.0001514 -0.0001333
  6 O 8.0 0.0001979 0.0001445 0.0001326

          MAXIMUM GRADIENT = 0.0005329 RMS GRADIENT = 0.0002210
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS -0.0002148995
          PREDICTED ENERGY CHANGE WAS -0.0002157768 RATIO= 0.996
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH = 0.116551
          TRIM/QA LAMBDA FOR NON-TS MODES = -0.00036068
          TRIM/QA STEP HAS LENGTH = 0.100000
          RADIUS OF STEP TAKEN= 0.10000 CURRENT TRUST RADIUS= 0.10000

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 7 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.8016632089 -0.0000072098 -0.0001374786
 C 6.0 0.8016628424 -0.0000007246 -0.0000611336
 O 8.0 -1.3680277004 -1.1060154568 -0.0460947539
 O 8.0 1.3680315621 -1.1060209298 0.0459215885
 O 8.0 -1.3680374047 1.1060244131 0.0457852562
 O 8.0 1.3680338378 1.1060199079 -0.0459583652

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.6033261 * 1.2434368 * 2.4357675 * 1.2434607 *
   2 C 1.6033261 * 0.0000000 2.4357637 * 1.2434503 * 2.4357735 *
   3 O 1.2434368 * 2.4357637 * 0.0000000 2.7376061 * 2.2139472 *
   4 O 2.4357675 * 1.2434503 * 2.7376061 * 0.0000000 3.5184113
   5 O 1.2434607 * 2.4357735 * 2.2139472 * 3.5184113 0.0000000
   6 O 2.4357711 * 1.2434486 * 3.5183992 2.2139482 * 2.7376089 *

                6 O

   1 C 2.4357711 *
   2 C 1.2434486 *
   3 O 3.5183992
   4 O 2.2139482 *
   5 O 2.7376089 *
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 239.1 ( 4.0 MIN)
 TOTAL WALL CLOCK TIME= 314.9 SECONDS, CPU UTILIZATION IS 75.94%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6677785
        446 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.96 TOTAL CPU TIME = 241.1 ( 4.0 MIN)
 TOTAL WALL CLOCK TIME= 327.7 SECONDS, CPU UTILIZATION IS 73.57%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 1.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0693839641 -375.0693839641 0.007793326 0.006744370
   2 1 0 -375.0703869754 -0.0010030113 0.004086842 0.002380191
   3 2 0 -375.0705101272 -0.0001231519 0.000521837 0.000491356
   4 3 0 -375.0705144109 -0.0000042837 0.000480718 0.000230090
   5 4 0 -375.0705158420 -0.0000014311 0.000067770 0.000063460
   6 5 0 -375.0705159480 -0.0000001060 0.000039962 0.000032784
   7 6 0 -375.0705159734 -0.0000000255 0.000026786 0.000010330
   8 7 0 -375.0705159768 -0.0000000034 0.000005960 0.000002956
   9 8 0 -375.0705159771 -0.0000000003 0.000003070 0.000001600
  10 9 0 -375.0705159772 0.0000000000 0.000001682 0.000000459
  11 10 0 -375.0705159772 0.0000000000 0.000000607 0.000000092
  12 11 0 -375.0705159772 0.0000000000 0.000000076 0.000000041
  13 12 0 -375.0705159772 0.0000000000 0.000000000 0.000000006

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 5.8 SECONDS ( 0.4 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0705159772 AFTER 13 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 6.36 TOTAL CPU TIME = 247.4 ( 4.1 MIN)
 TOTAL WALL CLOCK TIME= 334.7 SECONDS, CPU UTILIZATION IS 73.92%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.08 TOTAL CPU TIME = 247.5 ( 4.1 MIN)
 TOTAL WALL CLOCK TIME= 334.7 SECONDS, CPU UTILIZATION IS 73.95%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.84 TOTAL CPU TIME = 253.4 ( 4.2 MIN)
 TOTAL WALL CLOCK TIME= 340.5 SECONDS, CPU UTILIZATION IS 74.41%

          NSERCH= 7 ENERGY= -375.0705160

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0012563 -0.0000258 -0.0000024
  2 C 6.0 -0.0012572 0.0000010 -0.0000043
  3 O 8.0 -0.0009147 -0.0009697 0.0002764
  4 O 8.0 0.0009213 -0.0009835 -0.0002730
  5 O 8.0 -0.0009264 0.0009949 -0.0002735
  6 O 8.0 0.0009207 0.0009830 0.0002768

          MAXIMUM GRADIENT = 0.0012572 RMS GRADIENT = 0.0007716
          HESSIAN UPDATED USING THE BFGS FORMULA
          WARNING! HEREDITARY POSITIVE DEFINITENESS ENDANGERED
 LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.003585
 *** THIS MODE HAS AN INCORRECT CURVATURE ***
 THE COMPONENTS OF THIS MODE FOLLOWS:
       -0.005121 -0.000047 0.000007 0.005120 -0.000005
        0.000004 -0.008363 -0.016978 0.499624 0.008398
       -0.017021 -0.499629 -0.008346 0.017044 -0.499631
        0.008313 0.017008 0.499625
             ACTUAL ENERGY CHANGE WAS -0.0000401035
          PREDICTED ENERGY CHANGE WAS -0.0000148248 RATIO= 2.705
          TRIM/QA LAMBDA FOR NON-TS MODES = -0.00994091
          TRIM/QA STEP HAS LENGTH = 0.100000
          RADIUS OF STEP TAKEN= 0.10000 CURRENT TRUST RADIUS= 0.10000

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 8 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.8010539163 0.0000061556 -0.0001316112
 C 6.0 0.8010540307 0.0000005130 -0.0000519193
 O 8.0 -1.3659359055 -1.1046849671 -0.0724361923
 O 8.0 1.3659316326 -1.1046796260 0.0722554379
 O 8.0 -1.3659389500 1.1046766837 0.0721202864
 O 8.0 1.3659430368 1.1046812408 -0.0723008880

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.6021079 * 1.2428444 * 2.4333921 * 1.2428244 *
   2 C 1.6021079 * 0.0000000 2.4333958 * 1.2428328 * 2.4333879 *
   3 O 1.2428444 * 2.4333958 * 0.0000000 2.7356966 * 2.2140857 *
   4 O 2.4333921 * 1.2428328 * 2.7356966 * 0.0000000 3.5134559
   5 O 1.2428244 * 2.4333879 * 2.2140857 * 3.5134559 0.0000000
   6 O 2.4333909 * 1.2428351 * 3.5134686 2.2140849 * 2.7356967 *

                6 O

   1 C 2.4333909 *
   2 C 1.2428351 *
   3 O 3.5134686
   4 O 2.2140849 *
   5 O 2.7356967 *
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 253.4 ( 4.2 MIN)
 TOTAL WALL CLOCK TIME= 340.5 SECONDS, CPU UTILIZATION IS 74.42%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6732851
        449 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.96 TOTAL CPU TIME = 255.3 ( 4.3 MIN)
 TOTAL WALL CLOCK TIME= 353.9 SECONDS, CPU UTILIZATION IS 72.14%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 1.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0694733315 -375.0694733315 0.007789839 0.006724768
   2 1 0 -375.0704744242 -0.0010010927 0.004050949 0.002279193
   3 2 0 -375.0705963939 -0.0001219697 0.000515294 0.000467682
   4 3 0 -375.0706005744 -0.0000041805 0.000462098 0.000226829
   5 4 0 -375.0706019941 -0.0000014198 0.000066304 0.000053113
   6 5 0 -375.0706020580 -0.0000000639 0.000058693 0.000022370
   7 6 0 -375.0706020717 -0.0000000138 0.000014190 0.000008851
   8 7 0 -375.0706020737 -0.0000000019 0.000003253 0.000003328
   9 8 0 -375.0706020739 -0.0000000003 0.000002644 0.000001128
  10 9 0 -375.0706020740 0.0000000000 0.000000979 0.000000283
  11 10 0 -375.0706020740 0.0000000000 0.000000252 0.000000141
  12 11 0 -375.0706020740 0.0000000000 0.000000128 0.000000033
  13 12 0 -375.0706020740 0.0000000000 0.000000000 0.000000007

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 5.8 SECONDS ( 0.4 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0706020740 AFTER 13 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 6.40 TOTAL CPU TIME = 261.7 ( 4.4 MIN)
 TOTAL WALL CLOCK TIME= 360.3 SECONDS, CPU UTILIZATION IS 72.64%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.08 TOTAL CPU TIME = 261.8 ( 4.4 MIN)
 TOTAL WALL CLOCK TIME= 360.3 SECONDS, CPU UTILIZATION IS 72.66%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.86 TOTAL CPU TIME = 267.7 ( 4.5 MIN)
 TOTAL WALL CLOCK TIME= 366.1 SECONDS, CPU UTILIZATION IS 73.12%

          NSERCH= 8 ENERGY= -375.0706021

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 -0.0000314 0.0000218 0.0000007
  2 C 6.0 0.0000319 -0.0000018 0.0000000
  3 O 8.0 0.0000503 -0.0003030 0.0004784
  4 O 8.0 -0.0000559 -0.0002911 -0.0004788
  5 O 8.0 0.0000601 0.0002818 -0.0004792
  6 O 8.0 -0.0000549 0.0002924 0.0004789

          MAXIMUM GRADIENT = 0.0004792 RMS GRADIENT = 0.0002660
          HESSIAN UPDATED USING THE BFGS FORMULA
          WARNING! HEREDITARY POSITIVE DEFINITENESS ENDANGERED
 LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.003799
 *** THIS MODE HAS AN INCORRECT CURVATURE ***
 THE COMPONENTS OF THIS MODE FOLLOWS:
        0.000871 -0.000251 -0.000106 -0.000876 -0.000027
       -0.000080 -0.009477 0.025145 -0.499233 0.009655
        0.024922 0.499328 -0.009708 -0.024798 0.499333
        0.009535 -0.024991 -0.499241
             ACTUAL ENERGY CHANGE WAS -0.0000860968
          PREDICTED ENERGY CHANGE WAS -0.0000878911 RATIO= 0.980
          TRIM/QA LAMBDA FOR NON-TS MODES = -0.00873799
          TRIM/QA STEP HAS LENGTH = 0.200000
          RADIUS OF STEP TAKEN= 0.20000 CURRENT TRUST RADIUS= 0.20000

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 9 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.8009690262 -0.0000287483 -0.0001445924
 C 6.0 0.8009684437 -0.0000028467 -0.0000613331
 O 8.0 -1.3672138861 -1.1017713656 -0.1252529697
 O 8.0 1.3672338581 -1.1017966451 0.1250835676
 O 8.0 -1.3672472813 1.1018107758 0.1249492440
 O 8.0 1.3672278201 1.1017888300 -0.1251188029

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.6019375 * 1.2450390 * 2.4352984 * 1.2451385 *
   2 C 1.6019375 * 0.0000000 2.4352785 * 1.2450973 * 2.4353193 *
   3 O 1.2450390 * 2.4352785 * 0.0000000 2.7458829 * 2.2177411 *
   4 O 2.4352984 * 1.2450973 * 2.7458829 * 0.0000000 3.5118760
   5 O 1.2451385 * 2.4353193 * 2.2177411 * 3.5118760 0.0000000
   6 O 2.4353025 * 1.2450839 * 3.5118156 2.2177444 * 2.7458857 *

                6 O

   1 C 2.4353025 *
   2 C 1.2450839 *
   3 O 3.5118156
   4 O 2.2177444 *
   5 O 2.7458857 *
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 267.7 ( 4.5 MIN)
 TOTAL WALL CLOCK TIME= 366.1 SECONDS, CPU UTILIZATION IS 73.12%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6807676
        454 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.96 TOTAL CPU TIME = 269.6 ( 4.5 MIN)
 TOTAL WALL CLOCK TIME= 379.5 SECONDS, CPU UTILIZATION IS 71.05%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 1.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0663048870 -375.0663048870 0.015268599 0.013439916
   2 1 0 -375.0703151086 -0.0040102216 0.008066620 0.004498697
   3 2 0 -375.0708117076 -0.0004965990 0.001023684 0.000853663
   4 3 0 -375.0708292393 -0.0000175317 0.000930655 0.000454578
   5 4 0 -375.0708351306 -0.0000058913 0.000145173 0.000181989
   6 5 0 -375.0708357347 -0.0000006041 0.000100495 0.000053601
   7 6 0 -375.0708358255 -0.0000000908 0.000056104 0.000020520
   8 7 0 -375.0708358382 -0.0000000128 0.000011461 0.000006281
   9 8 0 -375.0708358396 -0.0000000013 0.000006707 0.000003241
  10 9 0 -375.0708358398 -0.0000000002 0.000003710 0.000000863
  11 10 0 -375.0708358398 0.0000000000 0.000000544 0.000000373
  12 11 0 -375.0708358398 0.0000000000 0.000000261 0.000000061
  13 12 0 -375.0708358398 0.0000000000 0.000000060 0.000000014
  14 13 0 -375.0708358398 0.0000000000 0.000000000 0.000000006

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 6.4 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0708358398 AFTER 14 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 6.97 TOTAL CPU TIME = 276.6 ( 4.6 MIN)
 TOTAL WALL CLOCK TIME= 386.6 SECONDS, CPU UTILIZATION IS 71.56%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.09 TOTAL CPU TIME = 276.7 ( 4.6 MIN)
 TOTAL WALL CLOCK TIME= 386.6 SECONDS, CPU UTILIZATION IS 71.58%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.82 TOTAL CPU TIME = 282.5 ( 4.7 MIN)
 TOTAL WALL CLOCK TIME= 392.3 SECONDS, CPU UTILIZATION IS 72.01%

          NSERCH= 9 ENERGY= -375.0708358

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0022823 -0.0001043 -0.0000151
  2 C 6.0 -0.0022845 0.0000097 -0.0000042
  3 O 8.0 -0.0017308 -0.0034236 0.0004571
  4 O 8.0 0.0017594 -0.0034819 -0.0004472
  5 O 8.0 -0.0017791 0.0035266 -0.0004425
  6 O 8.0 0.0017527 0.0034737 0.0004518

          MAXIMUM GRADIENT = 0.0035266 RMS GRADIENT = 0.0019990
          HESSIAN UPDATED USING THE BFGS FORMULA
          WARNING! HEREDITARY POSITIVE DEFINITENESS ENDANGERED
 LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.625894
 *** THIS MODE HAS AN INCORRECT CURVATURE ***
 THE COMPONENTS OF THIS MODE FOLLOWS:
        0.111963 -0.014042 -0.003038 -0.112284 0.000831
       -0.001006 -0.292945 -0.386162 0.018032 0.298201
       -0.395164 -0.015949 -0.300661 0.401230 -0.015201
        0.295727 0.393307 0.017162
             ACTUAL ENERGY CHANGE WAS -0.0002337658
          PREDICTED ENERGY CHANGE WAS -0.0002738239 RATIO= 0.854
          TRIM/QA LAMBDA FOR NON-TS MODES = -0.65456035
          TRIM/QA STEP HAS LENGTH = 0.282843
          RADIUS OF STEP TAKEN= 0.28284 CURRENT TRUST RADIUS= 0.28284

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 10 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.8183976106 0.0020759689 0.0003051167
 C 6.0 0.8184452537 -0.0001301187 0.0000863471
 O 8.0 -1.3238184409 -1.0437411665 -0.1282163434
 O 8.0 1.3230578486 -1.0424226968 0.1277390928
 O 8.0 -1.3227014739 1.0415284050 0.1274931709
 O 8.0 1.3234143513 1.0426896082 -0.1279522706

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.6368444 * 1.1686323 * 2.3860110 * 1.1623083 *
   2 C 1.6368444 * 0.0000000 2.3863946 * 1.1650334 * 2.3844904 *
   3 O 1.1686323 * 2.3863946 * 0.0000000 2.6592234 * 2.1008898 *
   4 O 2.3860110 * 1.1650334 * 2.6592234 * 0.0000000 3.3679214
   5 O 1.1623083 * 2.3844904 * 2.1008898 * 3.3679214 0.0000000
   6 O 2.3846772 * 1.1657018 * 3.3706134 2.1007312 * 2.6584173 *

                6 O

   1 C 2.3846772 *
   2 C 1.1657018 *
   3 O 3.3706134
   4 O 2.1007312 *
   5 O 2.6584173 *
   6 O 0.0000000

  * ... LESS THAN 3.000



          **********************************************************************
                    THE HESSIAN WILL NOW BE RECOMPUTED FROM SCRATCH.
          **********************************************************************
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.02 TOTAL CPU TIME = 282.5 ( 4.7 MIN)
 TOTAL WALL CLOCK TIME= 392.3 SECONDS, CPU UTILIZATION IS 72.02%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7118390
        475 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 2.16 TOTAL CPU TIME = 284.7 ( 4.7 MIN)
 TOTAL WALL CLOCK TIME= 406.4 SECONDS, CPU UTILIZATION IS 70.05%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 1.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0072498065 -375.0072498065 0.078148121 0.027775947
   2 1 0 -375.0242456486 -0.0169958420 0.057014802 0.008374924
   3 2 0 -375.0255960937 -0.0013504452 0.011696572 0.003006802
   4 3 0 -375.0256929985 -0.0000969048 0.003415462 0.000987670
   5 4 0 -375.0257078627 -0.0000148642 0.001649561 0.000256066
   6 5 0 -375.0257088827 -0.0000010200 0.000574033 0.000063164
   7 6 0 -375.0257089235 -0.0000000408 0.000128857 0.000010606
   8 7 0 -375.0257089272 -0.0000000037 0.000047223 0.000006861
   9 8 0 -375.0257089285 -0.0000000012 0.000010315 0.000002574
  10 9 0 -375.0257089286 -0.0000000001 0.000002708 0.000000989
  11 10 0 -375.0257089286 0.0000000000 0.000000938 0.000000255
  12 11 0 -375.0257089286 0.0000000000 0.000000219 0.000000127
  13 12 0 -375.0257089286 0.0000000000 0.000000048 0.000000029
  14 13 0 -375.0257089286 0.0000000000 0.000000029 0.000000015
  15 14 0 -375.0257089286 0.0000000000 0.000000000 0.000000004

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 7.0 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0257089286 AFTER 15 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 7.59 TOTAL CPU TIME = 292.3 ( 4.9 MIN)
 TOTAL WALL CLOCK TIME= 414.1 SECONDS, CPU UTILIZATION IS 70.59%
 ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ......
 STEP CPU TIME = 0.37 TOTAL CPU TIME = 292.7 ( 4.9 MIN)
 TOTAL WALL CLOCK TIME= 414.7 SECONDS, CPU UTILIZATION IS 70.57%
 THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 7399/ 1155 BLOCKS.
 THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 36266
 STEP CPU TIME = 74.00 TOTAL CPU TIME = 366.7 ( 6.1 MIN)
 TOTAL WALL CLOCK TIME= 492.8 SECONDS, CPU UTILIZATION IS 74.40%
 ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ......
 STEP CPU TIME = 0.00 TOTAL CPU TIME = 366.7 ( 6.1 MIN)
 TOTAL WALL CLOCK TIME= 492.8 SECONDS, CPU UTILIZATION IS 74.40%
 SOLVING FOR 18 NUCLEAR RESPONSES AND 0 ELECTRIC FIELD RESPONSES
 PRECONDITIONED CONJUGATE GRADIENT SOLVER CONV. TOLERANCE=5.00E-05
 ITER RESPONSE ERROR IMPROVED
   1 3.44515E-01 18
   2 1.34730E-01 18
   3 4.19399E-02 18
   4 1.25834E-02 18
   5 4.49635E-03 18
   6 1.61481E-03 18
   7 7.23052E-04 18
   8 1.78395E-04 18
   9 7.50814E-05 14
  10 2.63376E-05 10
 THE CPHF HAS CONVERGED AFTER 10 ITERATIONS.
 IT REQUIRED 168 FOCK-LIKE BUILDS TO FIND THE 18 SYMMETRY UNIQUE RESPONSES.
 ...... DONE WITH CPHF CONTRIBUTIONS ......
 STEP CPU TIME = 85.94 TOTAL CPU TIME = 452.6 ( 7.5 MIN)
 TOTAL WALL CLOCK TIME= 579.8 SECONDS, CPU UTILIZATION IS 78.06%

          NSERCH= 10 ENERGY= -375.0257089

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 -0.1467438 0.0119194 0.0014008
  2 C 6.0 0.1468838 -0.0011603 0.0000480
  3 O 8.0 0.0745761 0.1399778 0.0175525
  4 O 8.0 -0.0775717 0.1463883 -0.0182999
  5 O 8.0 0.0800603 -0.1515936 -0.0189207
  6 O 8.0 -0.0772048 -0.1455316 0.0182193

          MAXIMUM GRADIENT = 0.1515936 RMS GRADIENT = 0.0924120
          FORCE CONSTANT MATRIX NOT UPDATED --- HESSIAN WAS JUST RECALCULATED
 LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.075524
 *** THIS MODE HAS AN INCORRECT CURVATURE ***
 THE COMPONENTS OF THIS MODE FOLLOWS:
       -0.011694 -0.000733 0.033430 0.011716 -0.000904
        0.026981 -0.003879 -0.057104 0.479139 0.012316
       -0.063761 -0.509332 -0.009459 0.064562 -0.511758
        0.001001 0.057939 0.481540
 LOCAL CURVATURE 2 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.027549
 *** THIS MODE HAS AN INCORRECT CURVATURE ***
 THE COMPONENTS OF THIS MODE FOLLOWS:
        0.001318 0.018399 0.558796 -0.000476 -0.018145
        0.559365 0.098323 0.075199 -0.305411 0.097045
       -0.068257 -0.252809 -0.098037 0.067634 -0.253416
       -0.098174 -0.074830 -0.306525
 LOCAL CURVATURE 3 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.009464
 *** THIS MODE HAS AN INCORRECT CURVATURE ***
 THE COMPONENTS OF THIS MODE FOLLOWS:
       -0.003768 -0.154888 -0.006376 -0.001739 -0.154935
        0.006862 -0.476267 0.074570 -0.046380 0.479189
        0.077914 0.045826 0.482733 0.080434 -0.042440
       -0.480148 0.076904 0.042509
             ACTUAL ENERGY CHANGE WAS 0.0451269112
          PREDICTED ENERGY CHANGE WAS -0.0273323556 RATIO= -1.651
          TRIM/QA LAMBDA FOR NON-TS MODES = -0.82201760
          TRIM/QA STEP HAS LENGTH = 0.141421
          RADIUS OF STEP TAKEN= 0.14142 CURRENT TRUST RADIUS= 0.14142

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 11 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7932839807 0.0008979413 0.0001335411
 C 6.0 0.7932928185 0.0000006717 0.0000684335
 O 8.0 -1.3395860573 -1.0715905304 -0.1322711957
 O 8.0 1.3391378489 -1.0709263501 0.1318936233
 O 8.0 -1.3390310840 1.0705168239 0.1317122997
 O 8.0 1.3394703828 1.0711014436 -0.1320815883

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5865771 * 1.2108710 * 2.3902700 * 1.2079890 *
   2 C 1.5865771 * 0.0000000 2.3906053 * 1.2092185 * 2.3895900 *
   3 O 1.2108710 * 2.3906053 * 0.0000000 2.6917179 * 2.1583122 *
   4 O 2.3902700 * 1.2092185 * 2.6917179 * 0.0000000 3.4290476
   5 O 1.2079890 * 2.3895900 * 2.1583122 * 3.4290476 0.0000000
   6 O 2.3898656 * 1.2095579 * 3.4305207 2.1582322 * 2.6914601 *

                6 O

   1 C 2.3898656 *
   2 C 1.2095579 *
   3 O 3.4305207
   4 O 2.1582322 *
   5 O 2.6914601 *
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 452.6 ( 7.5 MIN)
 TOTAL WALL CLOCK TIME= 579.8 SECONDS, CPU UTILIZATION IS 78.06%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7017160
        468 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 2.00 TOTAL CPU TIME = 454.6 ( 7.6 MIN)
 TOTAL WALL CLOCK TIME= 589.4 SECONDS, CPU UTILIZATION IS 77.13%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 2.00E-07

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0554533408 -375.0554533408 0.073693069 0.018291549
   2 1 0 -375.0621841517 -0.0067308108 0.035105143 0.004853628
   3 2 0 -375.0628431976 -0.0006590460 0.002370766 0.001574282
   4 3 0 -375.0628824205 -0.0000392229 0.000749171 0.000526636
   5 4 0 -375.0628861627 -0.0000037422 0.000430617 0.000127303
   6 5 0 -375.0628864632 -0.0000003005 0.000086827 0.000034374
   7 6 0 -375.0628864884 -0.0000000251 0.000017221 0.000006424
   8 7 0 -375.0628864899 -0.0000000015 0.000011341 0.000003156
   9 8 0 -375.0628864902 -0.0000000003 0.000001807 0.000000959
  10 9 0 -375.0628864902 0.0000000000 0.000000894 0.000000252
  11 10 0 -375.0628864902 0.0000000000 0.000000264 0.000000127
  12 11 0 -375.0628864902 0.0000000000 0.000000125 0.000000041

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 6.1 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0628864902 AFTER 12 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 6.17 TOTAL CPU TIME = 460.8 ( 7.7 MIN)
 TOTAL WALL CLOCK TIME= 595.8 SECONDS, CPU UTILIZATION IS 77.33%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.08 TOTAL CPU TIME = 460.9 ( 7.7 MIN)
 TOTAL WALL CLOCK TIME= 595.8 SECONDS, CPU UTILIZATION IS 77.35%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 6.03 TOTAL CPU TIME = 466.9 ( 7.8 MIN)
 TOTAL WALL CLOCK TIME= 602.2 SECONDS, CPU UTILIZATION IS 77.53%

          NSERCH= 11 ENERGY= -375.0628865

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 -0.0447825 0.0039779 0.0005078
  2 C 6.0 0.0448316 -0.0003940 0.0000403
  3 O 8.0 0.0284138 0.0548430 0.0076105
  4 O 8.0 -0.0294462 0.0570020 -0.0078935
  5 O 8.0 0.0302696 -0.0587260 -0.0081021
  6 O 8.0 -0.0292862 -0.0567030 0.0078369

          MAXIMUM GRADIENT = 0.0587260 RMS GRADIENT = 0.0338692
          HESSIAN UPDATED USING THE BFGS FORMULA
 LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.075527
 *** THIS MODE HAS AN INCORRECT CURVATURE ***
 THE COMPONENTS OF THIS MODE FOLLOWS:
       -0.011443 -0.000744 0.033438 0.011465 -0.000913
        0.026957 -0.004104 -0.057435 0.479179 0.012492
       -0.064141 -0.509371 -0.009589 0.064951 -0.511624
        0.001179 0.058282 0.481421
 LOCAL CURVATURE 2 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.027522
 *** THIS MODE HAS AN INCORRECT CURVATURE ***
 THE COMPONENTS OF THIS MODE FOLLOWS:
        0.001299 0.018598 0.558879 -0.000465 -0.018334
        0.559460 0.097483 0.075870 -0.305670 0.096150
       -0.068915 -0.253068 -0.097168 0.068240 -0.253263
       -0.097299 -0.075458 -0.306338
 LOCAL CURVATURE 3 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.009448
 *** THIS MODE HAS AN INCORRECT CURVATURE ***
 THE COMPONENTS OF THIS MODE FOLLOWS:
       -0.003683 -0.154914 -0.006597 -0.001823 -0.154961
        0.007115 -0.476226 0.074502 -0.047376 0.479144
        0.077825 0.046760 0.482587 0.080542 -0.043329
       -0.480000 0.077005 0.043427
             ACTUAL ENERGY CHANGE WAS -0.0371775616
          PREDICTED ENERGY CHANGE WAS -0.0358733104 RATIO= 1.036
          TRIM/QA LAMBDA FOR NON-TS MODES = -0.08271631
          TRIM/QA STEP HAS LENGTH = 0.282843
          RADIUS OF STEP TAKEN= 0.28284 CURRENT TRUST RADIUS= 0.28284

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 12 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7948404724 0.0003713091 -0.0045030623
 C 6.0 0.7948342027 0.0001122095 -0.0035649212
 O 8.0 -1.3565503847 -1.0839282318 -0.2019136211
 O 8.0 1.3551415052 -1.0826982271 0.2056735490
 O 8.0 -1.3551268554 1.0824736305 0.2058003403
 O 8.0 1.3565419328 1.0836693098 -0.2020371713

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5896750 * 1.2370103 * 2.4165340 * 1.2365653 *
   2 C 1.5896750 * 0.0000000 2.4172177 * 1.2370139 * 2.4161276 *
   3 O 1.2370103 * 2.4172177 * 0.0000000 2.7421528 * 2.2044341 *
   4 O 2.4165340 * 1.2370139 * 2.7421528 * 0.0000000 3.4689370
   5 O 1.2365653 * 2.4161276 * 2.2044341 * 3.4689370 0.0000000
   6 O 2.4168162 * 1.2365285 * 3.4726573 2.2043998 * 2.7421671 *

                6 O

   1 C 2.4168162 *
   2 C 1.2365285 *
   3 O 3.4726573
   4 O 2.2043998 *
   5 O 2.7421671 *
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 466.9 ( 7.8 MIN)
 TOTAL WALL CLOCK TIME= 602.2 SECONDS, CPU UTILIZATION IS 77.53%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6985450
        466 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.98 TOTAL CPU TIME = 468.9 ( 7.8 MIN)
 TOTAL WALL CLOCK TIME= 615.7 SECONDS, CPU UTILIZATION IS 76.16%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 2.00E-07

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0611482280 -375.0611482280 0.026526023 0.018311307
   2 1 0 -375.0700156666 -0.0088674386 0.014742356 0.006572453
   3 2 0 -375.0711312152 -0.0011155486 0.002221569 0.001407688
   4 3 0 -375.0711912132 -0.0000599980 0.001007716 0.000707978
   5 4 0 -375.0712063081 -0.0000150949 0.000523279 0.000305316
   6 5 0 -375.0712091049 -0.0000027969 0.000130297 0.000084200
   7 6 0 -375.0712093743 -0.0000002693 0.000100213 0.000049135
   8 7 0 -375.0712094188 -0.0000000446 0.000030358 0.000011213
   9 8 0 -375.0712094236 -0.0000000048 0.000009076 0.000004784
  10 9 0 -375.0712094249 -0.0000000012 0.000007115 0.000002244
  11 10 0 -375.0712094250 -0.0000000001 0.000002378 0.000000522
  12 11 0 -375.0712094250 0.0000000000 0.000000648 0.000000173
  13 12 0 -375.0712094250 0.0000000000 0.000000169 0.000000057
  14 13 0 -375.0712094250 0.0000000000 0.000000076 0.000000042

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 7.1 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0712094250 AFTER 14 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 7.17 TOTAL CPU TIME = 476.1 ( 7.9 MIN)
 TOTAL WALL CLOCK TIME= 623.4 SECONDS, CPU UTILIZATION IS 76.37%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.08 TOTAL CPU TIME = 476.1 ( 7.9 MIN)
 TOTAL WALL CLOCK TIME= 623.4 SECONDS, CPU UTILIZATION IS 76.38%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.88 TOTAL CPU TIME = 482.0 ( 8.0 MIN)
 TOTAL WALL CLOCK TIME= 629.1 SECONDS, CPU UTILIZATION IS 76.62%

          NSERCH= 12 ENERGY= -375.0712094

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 -0.0070565 0.0009708 -0.0015037
  2 C 6.0 0.0070671 0.0002147 -0.0009197
  3 O 8.0 0.0054754 0.0093384 0.0038441
  4 O 8.0 -0.0054000 0.0095253 -0.0026343
  5 O 8.0 0.0056659 -0.0100928 -0.0025049
  6 O 8.0 -0.0057520 -0.0099564 0.0037185

          MAXIMUM GRADIENT = 0.0100928 RMS GRADIENT = 0.0060042
          HESSIAN UPDATED USING THE BFGS FORMULA
 LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.413264
 *** THIS MODE HAS AN INCORRECT CURVATURE ***
 THE COMPONENTS OF THIS MODE FOLLOWS:
        0.097372 -0.011722 0.053256 -0.097513 0.001238
        0.042151 -0.115152 -0.287480 0.350065 0.125620
       -0.300209 -0.397707 -0.126196 0.305019 -0.400885
        0.115870 0.293155 0.353121
 LOCAL CURVATURE 2 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.027408
 *** THIS MODE HAS AN INCORRECT CURVATURE ***
 THE COMPONENTS OF THIS MODE FOLLOWS:
        0.001349 0.018515 0.555705 -0.000353 -0.018199
        0.556788 0.092187 0.072280 -0.334631 0.100673
       -0.072195 -0.221284 -0.102308 0.071270 -0.221125
       -0.091548 -0.071672 -0.335453
 LOCAL CURVATURE 3 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.009081
 *** THIS MODE HAS AN INCORRECT CURVATURE ***
 THE COMPONENTS OF THIS MODE FOLLOWS:
       -0.003645 -0.155073 -0.015171 -0.001809 -0.155143
        0.016127 -0.473426 0.074777 -0.069713 0.476393
        0.077869 0.067848 0.479882 0.080500 -0.064972
       -0.477396 0.077069 0.065881
             ACTUAL ENERGY CHANGE WAS -0.0083229348
          PREDICTED ENERGY CHANGE WAS -0.0097617265 RATIO= 0.853
          TRIM/QA LAMBDA FOR NON-TS MODES = -0.44089433
          TRIM/QA STEP HAS LENGTH = 0.400000
          RADIUS OF STEP TAKEN= 0.40000 CURRENT TRUST RADIUS= 0.40000

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 13 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7724480551 -0.0025070692 0.0085108863
 C 6.0 0.7724104418 0.0004691405 0.0066071883
 O 8.0 -1.3836249975 -1.1486488322 -0.1333884445
 O 8.0 1.3844525176 -1.1502873913 0.1255703784
 O 8.0 -1.3846220889 1.1512195445 0.1248888133
 O 8.0 1.3838321103 1.1497546077 -0.1327337084

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5448625 * 1.3066421 * 2.4460831 * 1.3112536 *
   2 C 1.5448625 * 0.0000000 2.4471534 * 1.3088118 * 2.4476532 *
   3 O 1.3066421 * 2.4471534 * 0.0000000 2.7801647 * 2.3143255 *
   4 O 2.4460831 * 1.3088118 * 2.7801647 * 0.0000000 3.6006539
   5 O 1.3112536 * 2.4476532 * 2.3143255 * 3.6006539 0.0000000
   6 O 2.4489184 * 1.3092400 * 3.5974265 2.3145009 * 2.7804155 *

                6 O

   1 C 2.4489184 *
   2 C 1.3092400 *
   3 O 3.5974265
   4 O 2.3145009 *
   5 O 2.7804155 *
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 482.0 ( 8.0 MIN)
 TOTAL WALL CLOCK TIME= 629.1 SECONDS, CPU UTILIZATION IS 76.62%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6770300
        452 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.94 TOTAL CPU TIME = 484.0 ( 8.1 MIN)
 TOTAL WALL CLOCK TIME= 642.6 SECONDS, CPU UTILIZATION IS 75.32%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 5.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0216225093 -375.0216225093 0.061405614 0.022102994
   2 1 0 -375.0430830648 -0.0214605556 0.029691201 0.007324283
   3 2 0 -375.0460466835 -0.0029636187 0.005046517 0.003349925
   4 3 0 -375.0463018027 -0.0002551191 0.002280123 0.001924053
   5 4 0 -375.0463481413 -0.0000463386 0.000899489 0.000620793
   6 5 0 -375.0463591648 -0.0000110236 0.000513576 0.000295452
   7 6 0 -375.0463614260 -0.0000022611 0.000283655 0.000100531
   8 7 0 -375.0463617884 -0.0000003625 0.000108372 0.000057115
   9 8 0 -375.0463618322 -0.0000000437 0.000035165 0.000014193
  10 9 0 -375.0463618418 -0.0000000097 0.000013824 0.000006356
  11 10 0 -375.0463618432 -0.0000000014 0.000008350 0.000002414
  12 11 0 -375.0463618435 -0.0000000002 0.000001651 0.000000593
  13 12 0 -375.0463618435 0.0000000000 0.000000732 0.000000309
  14 13 0 -375.0463618435 0.0000000000 0.000000190 0.000000151
  15 14 0 -375.0463618435 0.0000000000 0.000000091 0.000000065
  16 15 0 -375.0463618435 0.0000000000 0.000000019 0.000000014

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 7.8 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0463618435 AFTER 16 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 7.92 TOTAL CPU TIME = 491.9 ( 8.2 MIN)
 TOTAL WALL CLOCK TIME= 650.9 SECONDS, CPU UTILIZATION IS 75.57%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.09 TOTAL CPU TIME = 492.0 ( 8.2 MIN)
 TOTAL WALL CLOCK TIME= 650.9 SECONDS, CPU UTILIZATION IS 75.59%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.65 TOTAL CPU TIME = 497.6 ( 8.3 MIN)
 TOTAL WALL CLOCK TIME= 656.6 SECONDS, CPU UTILIZATION IS 75.78%

          NSERCH= 13 ENERGY= -375.0463618

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0967832 -0.0042381 0.0044760
  2 C 6.0 -0.0968729 0.0006543 0.0029645
  3 O 8.0 -0.0417869 -0.0759845 -0.0095547
  4 O 8.0 0.0419438 -0.0776498 0.0058603
  5 O 8.0 -0.0425700 0.0793407 0.0053876
  6 O 8.0 0.0425028 0.0778775 -0.0091337

          MAXIMUM GRADIENT = 0.0968729 RMS GRADIENT = 0.0528750
          HESSIAN UPDATED USING THE BFGS FORMULA
 LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.027254
 *** THIS MODE HAS AN INCORRECT CURVATURE ***
 THE COMPONENTS OF THIS MODE FOLLOWS:
        0.007587 -0.020068 -0.550674 -0.008372 0.018983
       -0.552881 -0.099773 -0.097132 0.357253 -0.088362
        0.049199 0.195174 0.089380 -0.048063 0.193868
        0.099539 0.097081 0.357258
 LOCAL CURVATURE 2 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.009487
 *** THIS MODE HAS AN INCORRECT CURVATURE ***
 THE COMPONENTS OF THIS MODE FOLLOWS:
       -0.003853 -0.154871 -0.005645 -0.001697 -0.154946
        0.006000 -0.476198 0.074841 -0.044478 0.479093
        0.078369 0.045387 0.483074 0.080172 -0.041941
       -0.480418 0.076435 0.040676
             ACTUAL ENERGY CHANGE WAS 0.0248475815
          PREDICTED ENERGY CHANGE WAS -0.0377696966 RATIO= -0.658
          TRIM/QA LAMBDA FOR NON-TS MODES = -0.17391753
          TRIM/QA STEP HAS LENGTH = 0.200000
          RADIUS OF STEP TAKEN= 0.20000 CURRENT TRUST RADIUS= 0.20000

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 14 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7972183889 -0.0007176226 0.0027281635
 C 6.0 0.7972108447 0.0001031844 0.0022623809
 O 8.0 -1.3690299928 -1.1102382505 -0.1570487213
 O 8.0 1.3691977466 -1.1106635042 0.1542853116
 O 8.0 -1.3691976114 1.1109396605 0.1540175215
 O 8.0 1.3690373301 1.1105765323 -0.1567895427

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5944295 * 1.2583852 * 2.4389154 * 1.2592977 *
   2 C 1.5944295 * 0.0000000 2.4394338 * 1.2586034 * 2.4393263 *
   3 O 1.2583852 * 2.4394338 * 0.0000000 2.7558701 * 2.2428539 *
   4 O 2.4389154 * 1.2586034 * 2.7558701 * 0.0000000 3.5262345
   5 O 1.2592977 * 2.4393263 * 2.2428539 * 3.5262345 0.0000000
   6 O 2.4398943 * 1.2591402 * 3.5254831 2.2429166 * 2.7558178 *

                6 O

   1 C 2.4398943 *
   2 C 1.2591402 *
   3 O 3.5254831
   4 O 2.2429166 *
   5 O 2.7558178 *
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.02 TOTAL CPU TIME = 497.6 ( 8.3 MIN)
 TOTAL WALL CLOCK TIME= 656.6 SECONDS, CPU UTILIZATION IS 75.79%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6866979
        458 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.96 TOTAL CPU TIME = 499.6 ( 8.3 MIN)
 TOTAL WALL CLOCK TIME= 670.1 SECONDS, CPU UTILIZATION IS 74.56%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 2.00E-07

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0608865428 -375.0608865428 0.048578920 0.015671590
   2 1 0 -375.0686745873 -0.0077880445 0.024924312 0.005418221
   3 2 0 -375.0693761654 -0.0007015781 0.004210613 0.003226370
   4 3 0 -375.0694928835 -0.0001167180 0.001060643 0.000884404
   5 4 0 -375.0695030995 -0.0000102160 0.000679989 0.000195656
   6 5 0 -375.0695043810 -0.0000012815 0.000225017 0.000088044
   7 6 0 -375.0695046044 -0.0000002234 0.000058112 0.000029679
   8 7 0 -375.0695046299 -0.0000000255 0.000064295 0.000012579
   9 8 0 -375.0695046356 -0.0000000057 0.000009269 0.000005645
  10 9 0 -375.0695046365 -0.0000000009 0.000002983 0.000001072
  11 10 0 -375.0695046366 0.0000000000 0.000001966 0.000000545
  12 11 0 -375.0695046366 0.0000000000 0.000000425 0.000000254
  13 12 0 -375.0695046366 0.0000000000 0.000000184 0.000000090
  14 13 0 -375.0695046366 0.0000000000 0.000000096 0.000000037

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 6.9 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0695046366 AFTER 14 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 7.03 TOTAL CPU TIME = 506.6 ( 8.4 MIN)
 TOTAL WALL CLOCK TIME= 677.1 SECONDS, CPU UTILIZATION IS 74.82%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.09 TOTAL CPU TIME = 506.7 ( 8.4 MIN)
 TOTAL WALL CLOCK TIME= 677.1 SECONDS, CPU UTILIZATION IS 74.83%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.77 TOTAL CPU TIME = 512.5 ( 8.5 MIN)
 TOTAL WALL CLOCK TIME= 682.9 SECONDS, CPU UTILIZATION IS 75.05%

          NSERCH= 14 ENERGY= -375.0695046

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0199535 -0.0013575 0.0011375
  2 C 6.0 -0.0199855 -0.0001434 0.0008191
  3 O 8.0 -0.0103828 -0.0228264 -0.0026620
  4 O 8.0 0.0102893 -0.0231403 0.0016920
  5 O 8.0 -0.0105886 0.0238478 0.0016214
  6 O 8.0 0.0107141 0.0236198 -0.0026081

          MAXIMUM GRADIENT = 0.0238478 RMS GRADIENT = 0.0138333
          HESSIAN UPDATED USING THE BFGS FORMULA
 LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.027309
 *** THIS MODE HAS AN INCORRECT CURVATURE ***
 THE COMPONENTS OF THIS MODE FOLLOWS:
        0.005812 -0.019643 -0.551005 -0.006681 0.018592
       -0.553085 -0.100076 -0.093623 0.355987 -0.090586
        0.050890 0.196189 0.091836 -0.049734 0.195361
        0.099695 0.093517 0.356552
 LOCAL CURVATURE 2 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.009337
 *** THIS MODE HAS AN INCORRECT CURVATURE ***
 THE COMPONENTS OF THIS MODE FOLLOWS:
       -0.003772 -0.154980 -0.009120 -0.001736 -0.155056
        0.009674 -0.475318 0.074919 -0.053658 0.478239
        0.078272 0.053420 0.482110 0.080221 -0.049925
       -0.479523 0.076623 0.049608
             ACTUAL ENERGY CHANGE WAS -0.0231427931
          PREDICTED ENERGY CHANGE WAS -0.0212917671 RATIO= 1.087
          TRIM/QA LAMBDA FOR NON-TS MODES = -0.02769146
          TRIM/QA STEP HAS LENGTH = 0.400000
          RADIUS OF STEP TAKEN= 0.40000 CURRENT TRUST RADIUS= 0.40000

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 15 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7986679087 0.0043418225 0.1141300557
 C 6.0 0.7988521129 -0.0038210920 0.1145339268
 O 8.0 -1.3410505230 -1.0724932105 -0.2372839646
 O 8.0 1.3806074747 -1.1024331126 0.1226515119
 O 8.0 -1.3815045334 1.1020412236 0.1227611900
 O 8.0 1.3417633057 1.0723643690 -0.2373376065

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5975409 * 1.2558839 * 2.4442309 * 1.2428664 *
   2 C 1.5975409 * 0.0000000 2.4176475 * 1.2431627 * 2.4447810 *
   3 O 1.2558839 * 2.4176475 * 0.0000000 2.7455186 * 2.2045111 *
   4 O 2.4442309 * 1.2431627 * 2.7455186 * 0.0000000 3.5339737
   5 O 1.2428664 * 2.4447810 * 2.2045111 * 3.5339737 0.0000000
   6 O 2.4177774 * 1.2556836 * 3.4348077 2.2047324 * 2.7471330 *

                6 O

   1 C 2.4177774 *
   2 C 1.2556836 *
   3 O 3.4348077
   4 O 2.2047324 *
   5 O 2.7471330 *
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.02 TOTAL CPU TIME = 512.5 ( 8.5 MIN)
 TOTAL WALL CLOCK TIME= 682.9 SECONDS, CPU UTILIZATION IS 75.05%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6939287
        463 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.98 TOTAL CPU TIME = 514.5 ( 8.6 MIN)
 TOTAL WALL CLOCK TIME= 696.3 SECONDS, CPU UTILIZATION IS 73.89%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 5.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0086599610 -375.0086599610 0.080541751 0.035666896
   2 1 0 -375.0511852610 -0.0425253000 0.029894997 0.016342285
   3 2 0 -375.0577234877 -0.0065382267 0.008124288 0.006222931
   4 3 0 -375.0582042137 -0.0004807261 0.003592060 0.002024067
   5 4 0 -375.0584186938 -0.0002144800 0.002392955 0.000957863
   6 5 0 -375.0584569676 -0.0000382739 0.000395014 0.000193456
   7 6 0 -375.0584586396 -0.0000016720 0.000270968 0.000160604
   8 7 0 -375.0584589800 -0.0000003404 0.000060263 0.000039522
   9 8 0 -375.0584590154 -0.0000000354 0.000017104 0.000011606
  10 9 0 -375.0584590190 -0.0000000036 0.000007956 0.000003745
  11 10 0 -375.0584590193 -0.0000000003 0.000002158 0.000000486
  12 11 0 -375.0584590193 0.0000000000 0.000000798 0.000000285
  13 12 0 -375.0584590193 0.0000000000 0.000000333 0.000000118
  14 13 0 -375.0584590193 0.0000000000 0.000000139 0.000000047
  15 14 0 -375.0584590193 0.0000000000 0.000000037 0.000000016
  16 15 0 -375.0584590193 0.0000000000 0.000000000 0.000000005

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 7.5 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0584590193 AFTER 16 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 8.11 TOTAL CPU TIME = 522.6 ( 8.7 MIN)
 TOTAL WALL CLOCK TIME= 704.6 SECONDS, CPU UTILIZATION IS 74.17%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.08 TOTAL CPU TIME = 522.7 ( 8.7 MIN)
 TOTAL WALL CLOCK TIME= 705.3 SECONDS, CPU UTILIZATION IS 74.11%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.84 TOTAL CPU TIME = 528.5 ( 8.8 MIN)
 TOTAL WALL CLOCK TIME= 711.0 SECONDS, CPU UTILIZATION IS 74.33%

          NSERCH= 15 ENERGY= -375.0584590

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0120184 0.0056940 0.0427067
  2 C 6.0 -0.0119178 -0.0049924 0.0429676
  3 O 8.0 -0.0079973 -0.0065700 -0.0211335
  4 O 8.0 0.0033827 0.0001045 -0.0217242
  5 O 8.0 -0.0033896 -0.0005628 -0.0216329
  6 O 8.0 0.0079036 0.0063267 -0.0211837

          MAXIMUM GRADIENT = 0.0429676 RMS GRADIENT = 0.0183819
          HESSIAN UPDATED USING THE BFGS FORMULA
 LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.009253
 *** THIS MODE HAS AN INCORRECT CURVATURE ***
 THE COMPONENTS OF THIS MODE FOLLOWS:
        0.004020 0.155001 0.010750 0.001939 0.155142
       -0.013933 0.473805 -0.074026 0.051421 -0.477411
       -0.079903 -0.071594 -0.481048 -0.081473 0.068590
        0.478694 -0.074740 -0.045233
             ACTUAL ENERGY CHANGE WAS 0.0110456173
          PREDICTED ENERGY CHANGE WAS -0.0041350042 RATIO= -2.671
          TRIM/QA LAMBDA FOR NON-TS MODES = -0.13050275
          TRIM/QA STEP HAS LENGTH = 0.200000
          RADIUS OF STEP TAKEN= 0.20000 CURRENT TRUST RADIUS= 0.20000

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 16 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7985921991 0.0059664720 0.0551062689
 C 6.0 0.7986607178 -0.0059737553 0.0548770387
 O 8.0 -1.3469328534 -1.0868422584 -0.2039744058
 O 8.0 1.3770878778 -1.1078145231 0.1486960447
 O 8.0 -1.3777564200 1.1077220902 0.1485873164
 O 8.0 1.3475328051 1.0869419746 -0.2038371494

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5972976 * 1.2498125 * 2.4459867 * 1.2482129 *
   2 C 1.5972976 * 0.0000000 2.4163718 * 1.2479716 * 2.4466082 *
   3 O 1.2498125 * 2.4163718 * 0.0000000 2.7468355 * 2.2229176 *
   4 O 2.4459867 * 1.2479716 * 2.7468355 * 0.0000000 3.5352185
   5 O 1.2482129 * 2.4466082 * 2.2229176 * 3.5352185 0.0000000
   6 O 2.4169014 * 1.2500634 * 3.4620056 2.2230855 * 2.7480604 *

                6 O

   1 C 2.4169014 *
   2 C 1.2500634 *
   3 O 3.4620056
   4 O 2.2230855 *
   5 O 2.7480604 *
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 528.5 ( 8.8 MIN)
 TOTAL WALL CLOCK TIME= 711.0 SECONDS, CPU UTILIZATION IS 74.33%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6962382
        465 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.99 TOTAL CPU TIME = 530.5 ( 8.8 MIN)
 TOTAL WALL CLOCK TIME= 724.5 SECONDS, CPU UTILIZATION IS 73.23%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 5.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0546627048 -375.0546627048 0.041990445 0.019189551
   2 1 0 -375.0662672880 -0.0116045831 0.012705498 0.008362700
   3 2 0 -375.0680112642 -0.0017439763 0.002546487 0.003220191
   4 3 0 -375.0681188201 -0.0001075559 0.002327686 0.001277917
   5 4 0 -375.0681730205 -0.0000542004 0.001085674 0.000402649
   6 5 0 -375.0681777825 -0.0000047620 0.000190030 0.000081489
   7 6 0 -375.0681780319 -0.0000002493 0.000062503 0.000030190
   8 7 0 -375.0681780565 -0.0000000246 0.000019030 0.000014162
   9 8 0 -375.0681780598 -0.0000000033 0.000005035 0.000003524
  10 9 0 -375.0681780601 -0.0000000003 0.000003958 0.000001576
  11 10 0 -375.0681780602 -0.0000000001 0.000001492 0.000000267
  12 11 0 -375.0681780602 0.0000000000 0.000000533 0.000000162
  13 12 0 -375.0681780602 0.0000000000 0.000000119 0.000000063
  14 13 0 -375.0681780602 0.0000000000 0.000000054 0.000000019
  15 14 0 -375.0681780602 0.0000000000 0.000000000 0.000000007

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 7.0 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0681780602 AFTER 15 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 7.63 TOTAL CPU TIME = 538.1 ( 9.0 MIN)
 TOTAL WALL CLOCK TIME= 732.2 SECONDS, CPU UTILIZATION IS 73.50%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.08 TOTAL CPU TIME = 538.2 ( 9.0 MIN)
 TOTAL WALL CLOCK TIME= 732.2 SECONDS, CPU UTILIZATION IS 73.51%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.84 TOTAL CPU TIME = 544.1 ( 9.1 MIN)
 TOTAL WALL CLOCK TIME= 737.9 SECONDS, CPU UTILIZATION IS 73.73%

          NSERCH= 16 ENERGY= -375.0681781

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0069287 0.0019843 0.0188718
  2 C 6.0 -0.0068744 -0.0024418 0.0186964
  3 O 8.0 -0.0020072 -0.0078877 -0.0093867
  4 O 8.0 0.0047355 -0.0087047 -0.0093710
  5 O 8.0 -0.0049482 0.0088749 -0.0094263
  6 O 8.0 0.0021657 0.0081749 -0.0093842

          MAXIMUM GRADIENT = 0.0188718 RMS GRADIENT = 0.0091376
          HESSIAN UPDATED USING THE BFGS FORMULA
 LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.009239
 *** THIS MODE HAS AN INCORRECT CURVATURE ***
 THE COMPONENTS OF THIS MODE FOLLOWS:
        0.003898 0.154984 0.010456 0.001819 0.155158
       -0.013542 0.474126 -0.074715 0.056339 -0.477624
       -0.079007 -0.064539 -0.481182 -0.080805 0.061581
        0.478964 -0.075616 -0.050296
             ACTUAL ENERGY CHANGE WAS -0.0097190409
          PREDICTED ENERGY CHANGE WAS -0.0095530608 RATIO= 1.017
          TRIM/QA LAMBDA FOR NON-TS MODES = -0.00924238
          TRIM/QA STEP HAS LENGTH = 0.399996
          RADIUS OF STEP TAKEN= 0.40000 CURRENT TRUST RADIUS= 0.40000

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 17 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7967520430 -0.0295797451 0.0095128482
 C 6.0 0.7955632064 -0.0312180411 0.0140958996
 O 8.0 -1.4561241409 -1.0820681711 -0.1952732615
 O 8.0 1.4646547494 -1.0871364060 0.1850783439
 O 8.0 -1.2776743197 1.1184526307 0.1603407232
 O 8.0 1.2703324760 1.1115497326 -0.1742994400

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5923227 * 1.2587457 * 2.5026406 * 1.2537997 *
   2 C 1.5923227 * 0.0000000 2.4936354 * 1.2616981 * 2.3751724 *
   3 O 1.2587457 * 2.4936354 * 0.0000000 2.9454443 * 2.2362016 *
   4 O 2.5026406 * 1.2616981 * 2.9454443 * 0.0000000 3.5193186
   5 O 1.2537997 * 2.3751724 * 2.2362016 * 3.5193186 0.0000000
   6 O 2.3682909 * 1.2517255 * 3.4994235 2.2363216 * 2.5698969 *

                6 O

   1 C 2.3682909 *
   2 C 1.2517255 *
   3 O 3.4994235
   4 O 2.2363216 *
   5 O 2.5698969 *
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 544.1 ( 9.1 MIN)
 TOTAL WALL CLOCK TIME= 737.9 SECONDS, CPU UTILIZATION IS 73.73%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6968015
        465 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.97 TOTAL CPU TIME = 546.1 ( 9.1 MIN)
 TOTAL WALL CLOCK TIME= 752.0 SECONDS, CPU UTILIZATION IS 72.61%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 5.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0441098124 -375.0441098124 0.039378917 0.024300793
   2 1 0 -375.0631957877 -0.0190859753 0.011740155 0.007239506
   3 2 0 -375.0653351832 -0.0021393955 0.006365793 0.002743694
   4 3 0 -375.0654741897 -0.0001390065 0.001481016 0.001192315
   5 4 0 -375.0655255260 -0.0000513363 0.001456445 0.000824459
   6 5 0 -375.0655392027 -0.0000136767 0.000486309 0.000232325
   7 6 0 -375.0655404422 -0.0000012395 0.000181225 0.000095736
   8 7 0 -375.0655406537 -0.0000002115 0.000052316 0.000022008
   9 8 0 -375.0655406724 -0.0000000187 0.000017047 0.000007474
  10 9 0 -375.0655406747 -0.0000000023 0.000007922 0.000002932
  11 10 0 -375.0655406750 -0.0000000003 0.000002572 0.000000919
  12 11 0 -375.0655406751 0.0000000000 0.000001179 0.000000437
  13 12 0 -375.0655406751 0.0000000000 0.000000414 0.000000160
  14 13 0 -375.0655406751 0.0000000000 0.000000161 0.000000050
  15 14 0 -375.0655406751 0.0000000000 0.000000047 0.000000016
  16 15 0 -375.0655406751 0.0000000000 0.000000000 0.000000006

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 7.5 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0655406751 AFTER 16 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 8.15 TOTAL CPU TIME = 554.2 ( 9.2 MIN)
 TOTAL WALL CLOCK TIME= 760.3 SECONDS, CPU UTILIZATION IS 72.89%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.08 TOTAL CPU TIME = 554.3 ( 9.2 MIN)
 TOTAL WALL CLOCK TIME= 760.3 SECONDS, CPU UTILIZATION IS 72.90%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.81 TOTAL CPU TIME = 560.1 ( 9.3 MIN)
 TOTAL WALL CLOCK TIME= 766.1 SECONDS, CPU UTILIZATION IS 73.11%

          NSERCH= 17 ENERGY= -375.0655407

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0190534 -0.0100839 0.0059315
  2 C 6.0 -0.0203757 -0.0058875 0.0019759
  3 O 8.0 -0.0188058 -0.0135295 -0.0056963
  4 O 8.0 0.0215217 -0.0164481 0.0017835
  5 O 8.0 0.0045610 0.0242637 -0.0026061
  6 O 8.0 -0.0059547 0.0216853 -0.0013884

          MAXIMUM GRADIENT = 0.0242637 RMS GRADIENT = 0.0137106
          HESSIAN UPDATED USING THE BFGS FORMULA
 LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.084438
 *** THIS MODE HAS AN INCORRECT CURVATURE ***
 THE COMPONENTS OF THIS MODE FOLLOWS:
        0.032272 0.052924 -0.450132 -0.030360 0.120905
       -0.458737 0.130488 -0.124970 0.240218 -0.316298
        0.004277 0.230393 -0.218464 -0.090582 0.285472
        0.402362 0.037445 0.152786
             ACTUAL ENERGY CHANGE WAS 0.0026373851
          PREDICTED ENERGY CHANGE WAS -0.0029675159 RATIO= -0.889
          TRIM/QA LAMBDA FOR NON-TS MODES = -0.18203760
          TRIM/QA STEP HAS LENGTH = 0.199998
          RADIUS OF STEP TAKEN= 0.20000 CURRENT TRUST RADIUS= 0.20000

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 18 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7966758111 -0.0165802797 -0.0233998841
 C 6.0 0.7964625552 -0.0155942886 -0.0167591192
 O 8.0 -1.4236370620 -1.0921770772 -0.1769828563
 O 8.0 1.4209036163 -1.0897074701 0.1997654173
 O 8.0 -1.3184762581 1.1063799881 0.1860641746
 O 8.0 1.3214228880 1.1076791274 -0.1692326187

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5931525 * 1.2544228 * 2.4736740 * 1.2558625 *
   2 C 1.5931525 * 0.0000000 2.4725583 * 1.2611616 * 2.4026922 *
   3 O 1.2544228 * 2.4725583 * 0.0000000 2.8693827 * 2.2308104 *
   4 O 2.4736740 * 1.2611616 * 2.8693827 * 0.0000000 3.5110098
   5 O 1.2558625 * 2.4026922 * 2.2308104 * 3.5110098 0.0000000
   6 O 2.4024089 * 1.2492296 * 3.5177808 2.2303730 * 2.6637014 *

                6 O

   1 C 2.4024089 *
   2 C 1.2492296 *
   3 O 3.5177808
   4 O 2.2303730 *
   5 O 2.6637014 *
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 560.1 ( 9.3 MIN)
 TOTAL WALL CLOCK TIME= 766.1 SECONDS, CPU UTILIZATION IS 73.11%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6949703
        464 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.98 TOTAL CPU TIME = 562.1 ( 9.4 MIN)
 TOTAL WALL CLOCK TIME= 779.5 SECONDS, CPU UTILIZATION IS 72.11%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 5.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0619116268 -375.0619116268 0.028996587 0.010578915
   2 1 0 -375.0678904634 -0.0059788366 0.009139048 0.004595185
   3 2 0 -375.0686247872 -0.0007343238 0.002829695 0.001880783
   4 3 0 -375.0686674488 -0.0000426616 0.000928454 0.000753610
   5 4 0 -375.0686885530 -0.0000211042 0.000856708 0.000428787
   6 5 0 -375.0686935076 -0.0000049546 0.000149760 0.000070421
   7 6 0 -375.0686936988 -0.0000001912 0.000083871 0.000029871
   8 7 0 -375.0686937287 -0.0000000299 0.000020498 0.000009884
   9 8 0 -375.0686937323 -0.0000000036 0.000006846 0.000002717
  10 9 0 -375.0686937326 -0.0000000003 0.000004414 0.000001071
  11 10 0 -375.0686937327 -0.0000000001 0.000000885 0.000000318
  12 11 0 -375.0686937327 0.0000000000 0.000000367 0.000000135
  13 12 0 -375.0686937327 0.0000000000 0.000000154 0.000000049
  14 13 0 -375.0686937327 0.0000000000 0.000000049 0.000000015
  15 14 0 -375.0686937327 0.0000000000 0.000000000 0.000000006

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 7.0 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0686937327 AFTER 15 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 7.62 TOTAL CPU TIME = 569.7 ( 9.5 MIN)
 TOTAL WALL CLOCK TIME= 787.2 SECONDS, CPU UTILIZATION IS 72.37%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.08 TOTAL CPU TIME = 569.8 ( 9.5 MIN)
 TOTAL WALL CLOCK TIME= 787.2 SECONDS, CPU UTILIZATION IS 72.38%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.80 TOTAL CPU TIME = 575.6 ( 9.6 MIN)
 TOTAL WALL CLOCK TIME= 793.0 SECONDS, CPU UTILIZATION IS 72.59%

          NSERCH= 18 ENERGY= -375.0686937

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0185440 -0.0070355 -0.0089886
  2 C 6.0 -0.0191038 0.0011709 -0.0075794
  3 O 8.0 -0.0144877 -0.0124243 0.0020518
  4 O 8.0 0.0181336 -0.0171841 0.0063338
  5 O 8.0 -0.0039828 0.0204717 0.0048621
  6 O 8.0 0.0008967 0.0150013 0.0033203

          MAXIMUM GRADIENT = 0.0204717 RMS GRADIENT = 0.0120787
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS -0.0031530576
          PREDICTED ENERGY CHANGE WAS -0.0063702711 RATIO= 0.495
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH = 0.195961
          RADIUS OF STEP TAKEN= 0.19596 CURRENT TRUST RADIUS= 0.20000

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 19 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7947708255 -0.0042081910 0.0020941121
 C 6.0 0.7948699907 -0.0002237536 -0.0038030048
 O 8.0 -1.3671539426 -1.0986242602 -0.1850957132
 O 8.0 1.3646757789 -1.0978624586 0.1886844519
 O 8.0 -1.3541775405 1.1001749366 0.1838682478
 O 8.0 1.3565564671 1.1007437268 -0.1862929803

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5896567 * 1.2491633 * 2.4277778 * 1.2512553 *
   2 C 1.5896567 * 0.0000000 2.4318097 * 1.2516153 * 2.4216736 *
   3 O 1.2491633 * 2.4318097 * 0.0000000 2.7572823 * 2.2295786 *
   4 O 2.4277778 * 1.2516153 * 2.7572823 * 0.0000000 3.4962201
   5 O 1.2512553 * 2.4216736 * 2.2295786 * 3.4962201 0.0000000
   6 O 2.4258231 * 1.2493693 * 3.5008312 2.2303684 * 2.7358908 *

                6 O

   1 C 2.4258231 *
   2 C 1.2493693 *
   3 O 3.5008312
   4 O 2.2303684 *
   5 O 2.7358908 *
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 575.6 ( 9.6 MIN)
 TOTAL WALL CLOCK TIME= 793.0 SECONDS, CPU UTILIZATION IS 72.59%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6961109
        465 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.98 TOTAL CPU TIME = 577.6 ( 9.6 MIN)
 TOTAL WALL CLOCK TIME= 807.0 SECONDS, CPU UTILIZATION IS 71.57%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 5.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0662069716 -375.0662069716 0.016458133 0.011848291
   2 1 0 -375.0704629276 -0.0042559560 0.005380736 0.003383758
   3 2 0 -375.0708997417 -0.0004368142 0.002362790 0.001167611
   4 3 0 -375.0709206437 -0.0000209020 0.000641845 0.000552552
   5 4 0 -375.0709309178 -0.0000102741 0.000579143 0.000338908
   6 5 0 -375.0709332817 -0.0000023639 0.000176554 0.000097482
   7 6 0 -375.0709334766 -0.0000001950 0.000080638 0.000024827
   8 7 0 -375.0709334969 -0.0000000203 0.000031506 0.000011891
   9 8 0 -375.0709335008 -0.0000000039 0.000006654 0.000003377
  10 9 0 -375.0709335012 -0.0000000004 0.000003102 0.000001180
  11 10 0 -375.0709335013 -0.0000000001 0.000000816 0.000000327
  12 11 0 -375.0709335013 0.0000000000 0.000000477 0.000000151
  13 12 0 -375.0709335013 0.0000000000 0.000000129 0.000000053
  14 13 0 -375.0709335013 0.0000000000 0.000000047 0.000000013
  15 14 0 -375.0709335013 0.0000000000 0.000000000 0.000000005

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 7.0 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0709335013 AFTER 15 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 7.63 TOTAL CPU TIME = 585.2 ( 9.8 MIN)
 TOTAL WALL CLOCK TIME= 816.0 SECONDS, CPU UTILIZATION IS 71.72%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.08 TOTAL CPU TIME = 585.3 ( 9.8 MIN)
 TOTAL WALL CLOCK TIME= 816.6 SECONDS, CPU UTILIZATION IS 71.67%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.84 TOTAL CPU TIME = 591.1 ( 9.9 MIN)
 TOTAL WALL CLOCK TIME= 823.0 SECONDS, CPU UTILIZATION IS 71.82%

          NSERCH= 19 ENERGY= -375.0709335

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0095968 -0.0042472 0.0020330
  2 C 6.0 -0.0097802 0.0021388 -0.0028475
  3 O 8.0 -0.0040764 -0.0097181 -0.0011519
  4 O 8.0 0.0042853 -0.0121799 0.0016768
  5 O 8.0 -0.0031326 0.0127629 -0.0000327
  6 O 8.0 0.0031072 0.0112435 0.0003224

          MAXIMUM GRADIENT = 0.0127629 RMS GRADIENT = 0.0067223
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS -0.0022397686
          PREDICTED ENERGY CHANGE WAS -0.0020407773 RATIO= 1.098
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH = 0.040304
          RADIUS OF STEP TAKEN= 0.04030 CURRENT TRUST RADIUS= 0.39192

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 20 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7967663691 0.0002304884 0.0025284930
 C 6.0 0.7965567967 0.0000289100 0.0022833144
 O 8.0 -1.3612888898 -1.0958988156 -0.1900371354
 O 8.0 1.3631662727 -1.0969810185 0.1902965409
 O 8.0 -1.3656128985 1.0972676425 0.1890251675
 O 8.0 1.3639450162 1.0953527932 -0.1946412670

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5933232 * 1.2479049 * 2.4299051 * 1.2497431 *
   2 C 1.5933232 * 0.0000000 2.4278268 * 1.2489300 * 2.4318271 *
   3 O 1.2479049 * 2.4278268 * 0.0000000 2.7508746 * 2.2256878 *
   4 O 2.4299051 * 1.2489300 * 2.7508746 * 0.0000000 3.5015660
   5 O 1.2497431 * 2.4318271 * 2.2256878 * 3.5015660 0.0000000
   6 O 2.4303997 * 1.2491770 * 3.4969279 2.2258718 * 2.7563908 *

                6 O

   1 C 2.4303997 *
   2 C 1.2491770 *
   3 O 3.4969279
   4 O 2.2258718 *
   5 O 2.7563908 *
   6 O 0.0000000

  * ... LESS THAN 3.000



          **********************************************************************
                    THE HESSIAN WILL NOW BE RECOMPUTED FROM SCRATCH.
          **********************************************************************
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 591.1 ( 9.9 MIN)
 TOTAL WALL CLOCK TIME= 823.0 SECONDS, CPU UTILIZATION IS 71.82%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6938984
        463 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 2.11 TOTAL CPU TIME = 593.2 ( 9.9 MIN)
 TOTAL WALL CLOCK TIME= 836.5 SECONDS, CPU UTILIZATION IS 70.92%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 5.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0709509027 -375.0709509027 0.006578227 0.001706014
   2 1 0 -375.0711416880 -0.0001907854 0.002091241 0.000542204
   3 2 0 -375.0711628189 -0.0000211308 0.000630084 0.000258228
   4 3 0 -375.0711639911 -0.0000011723 0.000156030 0.000114919
   5 4 0 -375.0711644586 -0.0000004675 0.000115302 0.000065162
   6 5 0 -375.0711645650 -0.0000001063 0.000044433 0.000021928
   7 6 0 -375.0711645747 -0.0000000097 0.000018659 0.000004960
   8 7 0 -375.0711645760 -0.0000000013 0.000004142 0.000003087
   9 8 0 -375.0711645762 -0.0000000002 0.000001352 0.000000730
  10 9 0 -375.0711645762 0.0000000000 0.000000861 0.000000308
  11 10 0 -375.0711645762 0.0000000000 0.000000384 0.000000116
  12 11 0 -375.0711645762 0.0000000000 0.000000101 0.000000035
  13 12 0 -375.0711645762 0.0000000000 0.000000040 0.000000023
  14 13 0 -375.0711645762 0.0000000000 0.000000000 0.000000009

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 6.3 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0711645762 AFTER 14 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 6.90 TOTAL CPU TIME = 600.1 ( 10.0 MIN)
 TOTAL WALL CLOCK TIME= 843.5 SECONDS, CPU UTILIZATION IS 71.15%
 ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ......
 STEP CPU TIME = 0.38 TOTAL CPU TIME = 600.5 ( 10.0 MIN)
 TOTAL WALL CLOCK TIME= 844.2 SECONDS, CPU UTILIZATION IS 71.14%
 THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 8085/ 1368 BLOCKS.
 THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 35367
 STEP CPU TIME = 71.39 TOTAL CPU TIME = 671.9 ( 11.2 MIN)
 TOTAL WALL CLOCK TIME= 920.3 SECONDS, CPU UTILIZATION IS 73.01%
 ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ......
 STEP CPU TIME = 0.00 TOTAL CPU TIME = 671.9 ( 11.2 MIN)
 TOTAL WALL CLOCK TIME= 920.3 SECONDS, CPU UTILIZATION IS 73.01%
 SOLVING FOR 18 NUCLEAR RESPONSES AND 0 ELECTRIC FIELD RESPONSES
 PRECONDITIONED CONJUGATE GRADIENT SOLVER CONV. TOLERANCE=5.00E-05
 ITER RESPONSE ERROR IMPROVED
   1 3.55601E-01 18
   2 1.51335E-01 18
   3 3.92670E-02 18
   4 1.79399E-02 18
   5 5.80078E-03 18
   6 2.39583E-03 18
   7 9.42328E-04 18
   8 3.03283E-04 18
   9 1.23140E-04 18
  10 4.00932E-05 12
 THE CPHF HAS CONVERGED AFTER 10 ITERATIONS.
 IT REQUIRED 174 FOCK-LIKE BUILDS TO FIND THE 18 SYMMETRY UNIQUE RESPONSES.
 ...... DONE WITH CPHF CONTRIBUTIONS ......
 STEP CPU TIME = 86.42 TOTAL CPU TIME = 758.3 ( 12.6 MIN)
 TOTAL WALL CLOCK TIME= 1009.9 SECONDS, CPU UTILIZATION IS 75.09%

          NSERCH= 20 ENERGY= -375.0711646

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0074132 -0.0016451 0.0003384
  2 C 6.0 -0.0078074 -0.0001014 0.0010891
  3 O 8.0 -0.0028282 -0.0079908 -0.0004169
  4 O 8.0 0.0035773 -0.0091329 -0.0002255
  5 O 8.0 -0.0041469 0.0097511 0.0000330
  6 O 8.0 0.0037919 0.0091191 -0.0008181

          MAXIMUM GRADIENT = 0.0097511 RMS GRADIENT = 0.0052636
          FORCE CONSTANT MATRIX NOT UPDATED --- HESSIAN WAS JUST RECALCULATED
             ACTUAL ENERGY CHANGE WAS -0.0002310749
          PREDICTED ENERGY CHANGE WAS -0.0001619583 RATIO= 1.427
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH = 1.962144
          TRIM/QA LAMBDA FOR NON-TS MODES = -0.05300277
          TRIM/QA STEP HAS LENGTH = 0.050000
          RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 21 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7978765220 0.0003656076 0.0010038449
 C 6.0 0.7978658135 0.0000278381 0.0002969580
 O 8.0 -1.3618330938 -1.0893738206 -0.2002935295
 O 8.0 1.3624410918 -1.0893588600 0.2022717890
 O 8.0 -1.3634454436 1.0897031020 0.2006659880
 O 8.0 1.3628480824 1.0886361330 -0.2044899369

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5957425 * 1.2434226 * 2.4279581 * 1.2435390 *
   2 C 1.5957425 * 0.0000000 2.4272066 * 1.2435041 * 2.4287458 *
   3 O 1.2434226 * 2.4272066 * 0.0000000 2.7538571 * 2.2156596 *
   4 O 2.4279581 * 1.2435041 * 2.7538571 * 0.0000000 3.4898096
   5 O 1.2435390 * 2.4287458 * 2.2156596 * 3.4898096 0.0000000
   6 O 2.4280221 * 1.2434672 * 3.4882134 2.2156528 * 2.7562345 *

                6 O

   1 C 2.4280221 *
   2 C 1.2434672 *
   3 O 3.4882134
   4 O 2.2156528 *
   5 O 2.7562345 *
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 758.3 ( 12.6 MIN)
 TOTAL WALL CLOCK TIME= 1009.9 SECONDS, CPU UTILIZATION IS 75.09%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6945513
        464 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.97 TOTAL CPU TIME = 760.3 ( 12.7 MIN)
 TOTAL WALL CLOCK TIME= 1019.5 SECONDS, CPU UTILIZATION IS 74.58%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 5.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0711811305 -375.0711811305 0.004040497 0.002680328
   2 1 0 -375.0714653021 -0.0002841717 0.002268041 0.000990058
   3 2 0 -375.0714969655 -0.0000316633 0.000465603 0.000295268
   4 3 0 -375.0714988240 -0.0000018586 0.000148280 0.000144196
   5 4 0 -375.0714993146 -0.0000004906 0.000100537 0.000055484
   6 5 0 -375.0714994113 -0.0000000967 0.000033079 0.000017078
   7 6 0 -375.0714994205 -0.0000000092 0.000023323 0.000006778
   8 7 0 -375.0714994220 -0.0000000015 0.000004701 0.000002879
   9 8 0 -375.0714994223 -0.0000000003 0.000001490 0.000001008
  10 9 0 -375.0714994224 0.0000000000 0.000001248 0.000000372
  11 10 0 -375.0714994224 0.0000000000 0.000000409 0.000000105
  12 11 0 -375.0714994224 0.0000000000 0.000000171 0.000000043
  13 12 0 -375.0714994224 0.0000000000 0.000000044 0.000000018
  14 13 0 -375.0714994224 0.0000000000 0.000000000 0.000000008

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 6.5 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0714994224 AFTER 14 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 7.13 TOTAL CPU TIME = 767.4 ( 12.8 MIN)
 TOTAL WALL CLOCK TIME= 1026.6 SECONDS, CPU UTILIZATION IS 74.76%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.08 TOTAL CPU TIME = 767.5 ( 12.8 MIN)
 TOTAL WALL CLOCK TIME= 1026.6 SECONDS, CPU UTILIZATION IS 74.77%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.84 TOTAL CPU TIME = 773.4 ( 12.9 MIN)
 TOTAL WALL CLOCK TIME= 1032.3 SECONDS, CPU UTILIZATION IS 74.91%

          NSERCH= 21 ENERGY= -375.0714994

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0000441 0.0000312 0.0002016
  2 C 6.0 -0.0000586 0.0000582 0.0002183
  3 O 8.0 0.0000900 -0.0006343 0.0011001
  4 O 8.0 0.0000534 -0.0007564 -0.0013079
  5 O 8.0 -0.0001838 0.0007061 -0.0012841
  6 O 8.0 0.0000548 0.0005952 0.0010719

          MAXIMUM GRADIENT = 0.0013079 RMS GRADIENT = 0.0006537
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS -0.0003348462
          PREDICTED ENERGY CHANGE WAS -0.0003329899 RATIO= 1.006
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH = 2.149465
          TRIM/QA LAMBDA FOR NON-TS MODES = -0.02460534
          TRIM/QA STEP HAS LENGTH = 0.100000
          RADIUS OF STEP TAKEN= 0.10000 CURRENT TRUST RADIUS= 0.10000

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 22 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7970677879 0.0001390709 0.0004010740
 C 6.0 0.7970757644 -0.0000061084 -0.0003326586
 O 8.0 -1.3618064946 -1.0845154037 -0.2260352751
 O 8.0 1.3619977633 -1.0841625786 0.2286165088
 O 8.0 -1.3621191846 1.0847072823 0.2268641756
 O 8.0 1.3619198676 1.0838377375 -0.2300587112

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5941437 * 1.2436553 * 2.4267996 * 1.2437270 *
   2 C 1.5941437 * 0.0000000 2.4264943 * 1.2437644 * 2.4270032 *
   3 O 1.2436553 * 2.4264943 * 0.0000000 2.7614884 * 2.2159975 *
   4 O 2.4267996 * 1.2437644 * 2.7614884 * 0.0000000 3.4820702
   5 O 1.2437270 * 2.4270032 * 2.2159975 * 3.4820702 0.0000000
   6 O 2.4266731 * 1.2435998 * 3.4814446 2.2159892 * 2.7620949 *

                6 O

   1 C 2.4266731 *
   2 C 1.2435998 *
   3 O 3.4814446
   4 O 2.2159892 *
   5 O 2.7620949 *
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 773.4 ( 12.9 MIN)
 TOTAL WALL CLOCK TIME= 1032.3 SECONDS, CPU UTILIZATION IS 74.92%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6952290
        464 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.99 TOTAL CPU TIME = 775.4 ( 12.9 MIN)
 TOTAL WALL CLOCK TIME= 1046.4 SECONDS, CPU UTILIZATION IS 74.10%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 1.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0706395878 -375.0706395878 0.007347857 0.006581914
   2 1 0 -375.0716425356 -0.0010029478 0.003862401 0.002091140
   3 2 0 -375.0717656652 -0.0001231296 0.000485380 0.000368515
   4 3 0 -375.0717698441 -0.0000041790 0.000433655 0.000220473
   5 4 0 -375.0717711955 -0.0000013513 0.000106857 0.000093782
   6 5 0 -375.0717713308 -0.0000001354 0.000045728 0.000034397
   7 6 0 -375.0717713520 -0.0000000212 0.000031262 0.000010869
   8 7 0 -375.0717713553 -0.0000000033 0.000005496 0.000002675
   9 8 0 -375.0717713556 -0.0000000003 0.000002692 0.000001571
  10 9 0 -375.0717713556 -0.0000000001 0.000002054 0.000000549
  11 10 0 -375.0717713556 0.0000000000 0.000000548 0.000000105
  12 11 0 -375.0717713556 0.0000000000 0.000000129 0.000000025
  13 12 0 -375.0717713556 0.0000000000 0.000000024 0.000000011
  14 13 0 -375.0717713556 0.0000000000 0.000000000 0.000000006

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 6.6 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0717713556 AFTER 14 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 7.12 TOTAL CPU TIME = 782.5 ( 13.0 MIN)
 TOTAL WALL CLOCK TIME= 1054.1 SECONDS, CPU UTILIZATION IS 74.23%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.08 TOTAL CPU TIME = 782.6 ( 13.0 MIN)
 TOTAL WALL CLOCK TIME= 1054.1 SECONDS, CPU UTILIZATION IS 74.24%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.84 TOTAL CPU TIME = 788.4 ( 13.1 MIN)
 TOTAL WALL CLOCK TIME= 1059.8 SECONDS, CPU UTILIZATION IS 74.39%

          NSERCH= 22 ENERGY= -375.0717714

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0000858 -0.0000058 0.0000472
  2 C 6.0 -0.0000703 0.0001442 -0.0000290
  3 O 8.0 -0.0001126 -0.0007337 0.0012781
  4 O 8.0 0.0002076 -0.0008521 -0.0012875
  5 O 8.0 -0.0002254 0.0007901 -0.0013077
  6 O 8.0 0.0001149 0.0006573 0.0012989

          MAXIMUM GRADIENT = 0.0013077 RMS GRADIENT = 0.0007136
          HESSIAN UPDATED USING THE BFGS FORMULA
          WARNING! HEREDITARY POSITIVE DEFINITENESS ENDANGERED
 LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.002412
 *** THIS MODE HAS AN INCORRECT CURVATURE ***
 THE COMPONENTS OF THIS MODE FOLLOWS:
       -0.018475 -0.000386 -0.001154 0.018512 0.000088
       -0.001343 -0.020479 -0.092556 0.491388 0.019601
       -0.093305 -0.489894 -0.018795 0.092149 -0.490268
        0.019637 0.094009 0.491271
             ACTUAL ENERGY CHANGE WAS -0.0002719332
          PREDICTED ENERGY CHANGE WAS -0.0002531523 RATIO= 1.074
          TRIM/QA LAMBDA FOR NON-TS MODES = -0.01656242
          TRIM/QA STEP HAS LENGTH = 0.200000
          RADIUS OF STEP TAKEN= 0.20000 CURRENT TRUST RADIUS= 0.20000

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 23 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7950180055 0.0000570216 0.0003133995
 C 6.0 0.7950154741 -0.0000328621 -0.0003144893
 O 8.0 -1.3599978718 -1.0743725856 -0.2778935198
 O 8.0 1.3600012360 -1.0737497868 0.2804835011
 O 8.0 -1.3598854720 1.0744821857 0.2787428334
 O 8.0 1.3598845675 1.0736160273 -0.2818766115

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5900336 * 1.2453916 * 2.4239770 * 1.2453865 *
   2 C 1.5900336 * 0.0000000 2.4239098 * 1.2453612 * 2.4240573 *
   3 O 1.2453916 * 2.4239098 * 0.0000000 2.7767212 * 2.2197795 *
   4 O 2.4239770 * 1.2453612 * 2.7767212 * 0.0000000 3.4659324
   5 O 1.2453865 * 2.4240573 * 2.2197795 * 3.4659324 0.0000000
   6 O 2.4239978 * 1.2454221 * 3.4657801 2.2197813 * 2.7769487 *

                6 O

   1 C 2.4239978 *
   2 C 1.2454221 *
   3 O 3.4657801
   4 O 2.2197813 *
   5 O 2.7769487 *
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 788.4 ( 13.1 MIN)
 TOTAL WALL CLOCK TIME= 1059.8 SECONDS, CPU UTILIZATION IS 74.39%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6955268
        464 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.97 TOTAL CPU TIME = 790.4 ( 13.2 MIN)
 TOTAL WALL CLOCK TIME= 1073.3 SECONDS, CPU UTILIZATION IS 73.64%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 1.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0678497722 -375.0678497722 0.013842543 0.013104955
   2 1 0 -375.0718493467 -0.0039995746 0.007343793 0.004165597
   3 2 0 -375.0723439172 -0.0004945705 0.000935476 0.000737927
   4 3 0 -375.0723609415 -0.0000170243 0.000809532 0.000433774
   5 4 0 -375.0723666200 -0.0000056784 0.000144534 0.000180690
   6 5 0 -375.0723671844 -0.0000005645 0.000112901 0.000049126
   7 6 0 -375.0723672641 -0.0000000796 0.000051252 0.000017588
   8 7 0 -375.0723672737 -0.0000000096 0.000011180 0.000005812
   9 8 0 -375.0723672748 -0.0000000011 0.000006069 0.000002877
  10 9 0 -375.0723672750 -0.0000000001 0.000003575 0.000000901
  11 10 0 -375.0723672750 0.0000000000 0.000000526 0.000000203
  12 11 0 -375.0723672750 0.0000000000 0.000000270 0.000000059
  13 12 0 -375.0723672750 0.0000000000 0.000000044 0.000000011
  14 13 0 -375.0723672750 0.0000000000 0.000000000 0.000000006

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 6.5 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0723672750 AFTER 14 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 7.14 TOTAL CPU TIME = 797.5 ( 13.3 MIN)
 TOTAL WALL CLOCK TIME= 1081.0 SECONDS, CPU UTILIZATION IS 73.78%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.08 TOTAL CPU TIME = 797.6 ( 13.3 MIN)
 TOTAL WALL CLOCK TIME= 1081.0 SECONDS, CPU UTILIZATION IS 73.79%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.83 TOTAL CPU TIME = 803.4 ( 13.4 MIN)
 TOTAL WALL CLOCK TIME= 1086.7 SECONDS, CPU UTILIZATION IS 73.93%

          NSERCH= 23 ENERGY= -375.0723673

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0014052 0.0000130 0.0000199
  2 C 6.0 -0.0014098 -0.0000538 0.0000489
  3 O 8.0 -0.0009693 -0.0029897 0.0009219
  4 O 8.0 0.0009636 -0.0029691 -0.0009476
  5 O 8.0 -0.0009861 0.0029842 -0.0009423
  6 O 8.0 0.0009964 0.0030153 0.0008992

          MAXIMUM GRADIENT = 0.0030153 RMS GRADIENT = 0.0016158
          HESSIAN UPDATED USING THE BFGS FORMULA
          WARNING! HEREDITARY POSITIVE DEFINITENESS ENDANGERED
 LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.006191
 *** THIS MODE HAS AN INCORRECT CURVATURE ***
 THE COMPONENTS OF THIS MODE FOLLOWS:
       -0.028980 0.000789 0.010324 0.028094 -0.001544
        0.015824 -0.027746 -0.205104 0.449092 0.029087
       -0.206618 -0.461545 -0.035009 0.205514 -0.459255
        0.034554 0.206962 0.445561
             ACTUAL ENERGY CHANGE WAS -0.0005959194
          PREDICTED ENERGY CHANGE WAS -0.0006150523 RATIO= 0.969
          TRIM/QA LAMBDA FOR NON-TS MODES = -0.01673163
          TRIM/QA STEP HAS LENGTH = 0.400000
          RADIUS OF STEP TAKEN= 0.40000 CURRENT TRUST RADIUS= 0.40000

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 24 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7882477439 -0.0001525653 -0.0026638943
 C 6.0 0.7885132487 0.0004637161 -0.0049607746
 O 8.0 -1.3531793289 -1.0213059834 -0.3674143682
 O 8.0 1.3528511993 -1.0204062957 0.3736522654
 O 8.0 -1.3511211722 1.0213212305 0.3712278416
 O 8.0 1.3511837252 1.0200798977 -0.3703859564

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5767628 * 1.2226794 * 2.4014238 * 1.2247572 *
   2 C 1.5767628 * 0.0000000 2.4004652 * 1.2263771 * 2.4003548 *
   3 O 1.2226794 * 2.4004652 * 0.0000000 2.8056696 * 2.1720779 *
   4 O 2.4014238 * 1.2263771 * 2.8056696 * 0.0000000 3.3882331
   5 O 1.2247572 * 2.4003548 * 2.1720779 * 3.3882331 0.0000000
   6 O 2.3985956 * 1.2205535 * 3.3883395 2.1719069 * 2.8022213 *

                6 O

   1 C 2.3985956 *
   2 C 1.2205535 *
   3 O 3.3883395
   4 O 2.1719069 *
   5 O 2.8022213 *
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 803.4 ( 13.4 MIN)
 TOTAL WALL CLOCK TIME= 1086.7 SECONDS, CPU UTILIZATION IS 73.93%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7119727
        475 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 2.00 TOTAL CPU TIME = 805.4 ( 13.4 MIN)
 TOTAL WALL CLOCK TIME= 1100.2 SECONDS, CPU UTILIZATION IS 73.21%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 1.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0518804311 -375.0518804311 0.027034668 0.024457834
   2 1 0 -375.0685719476 -0.0166915165 0.012584946 0.008444933
   3 2 0 -375.0704006695 -0.0018287219 0.002650083 0.001636492
   4 3 0 -375.0704754227 -0.0000747531 0.001921063 0.000972520
   5 4 0 -375.0704981617 -0.0000227390 0.000609170 0.000263123
   6 5 0 -375.0705004324 -0.0000022707 0.000198466 0.000090936
   7 6 0 -375.0705007786 -0.0000003462 0.000103223 0.000037961
   8 7 0 -375.0705008162 -0.0000000376 0.000030154 0.000013119
   9 8 0 -375.0705008214 -0.0000000052 0.000011677 0.000004805
  10 9 0 -375.0705008222 -0.0000000008 0.000005852 0.000001661
  11 10 0 -375.0705008223 -0.0000000001 0.000002151 0.000000345
  12 11 0 -375.0705008223 0.0000000000 0.000000339 0.000000205
  13 12 0 -375.0705008223 0.0000000000 0.000000154 0.000000071
  14 13 0 -375.0705008223 0.0000000000 0.000000096 0.000000039
  15 14 0 -375.0705008223 0.0000000000 0.000000000 0.000000008

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 7.2 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0705008223 AFTER 15 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 7.81 TOTAL CPU TIME = 813.3 ( 13.6 MIN)
 TOTAL WALL CLOCK TIME= 1108.5 SECONDS, CPU UTILIZATION IS 73.37%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.08 TOTAL CPU TIME = 813.3 ( 13.6 MIN)
 TOTAL WALL CLOCK TIME= 1108.5 SECONDS, CPU UTILIZATION IS 73.37%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.92 TOTAL CPU TIME = 819.2 ( 13.7 MIN)
 TOTAL WALL CLOCK TIME= 1114.2 SECONDS, CPU UTILIZATION IS 73.53%

          NSERCH= 24 ENERGY= -375.0705008

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 -0.0222284 -0.0016415 -0.0011066
  2 C 6.0 0.0227814 0.0056822 -0.0038952
  3 O 8.0 0.0138436 0.0353639 0.0148438
  4 O 8.0 -0.0114242 0.0315187 -0.0125493
  5 O 8.0 0.0122906 -0.0332255 -0.0134743
  6 O 8.0 -0.0152631 -0.0376978 0.0161816

          MAXIMUM GRADIENT = 0.0376978 RMS GRADIENT = 0.0202223
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS 0.0018664527
          PREDICTED ENERGY CHANGE WAS -0.0022712086 RATIO= -0.822
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH = 0.594546
          TRIM/QA LAMBDA FOR NON-TS MODES = -0.00832310
          TRIM/QA STEP HAS LENGTH = 0.200000
          RADIUS OF STEP TAKEN= 0.20000 CURRENT TRUST RADIUS= 0.20000

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 25 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7872191560 -0.0000415607 -0.0008508761
 C 6.0 0.7873515691 0.0002600315 -0.0022975682
 O 8.0 -1.3516968278 -1.0199394792 -0.4210749511
 O 8.0 1.3513521136 -1.0187854350 0.4250901534
 O 8.0 -1.3505280835 1.0198469290 0.4232366046
 O 8.0 1.3507403129 1.0186595144 -0.4246482490

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5745714 * 1.2391187 * 2.4068136 * 1.2398950 *
   2 C 1.5745714 * 0.0000000 2.4065971 * 1.2406492 * 2.4064842 *
   3 O 1.2391187 * 2.4065971 * 0.0000000 2.8323966 * 2.2076213 *
   4 O 2.4068136 * 1.2406492 * 2.8323966 * 0.0000000 3.3846982
   5 O 1.2398950 * 2.4064842 * 2.2076213 * 3.3846982 0.0000000
   6 O 2.4058734 * 1.2381133 * 3.3851241 2.2075411 * 2.8312119 *

                6 O

   1 C 2.4058734 *
   2 C 1.2381133 *
   3 O 3.3851241
   4 O 2.2075411 *
   5 O 2.8312119 *
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.02 TOTAL CPU TIME = 819.3 ( 13.7 MIN)
 TOTAL WALL CLOCK TIME= 1114.2 SECONDS, CPU UTILIZATION IS 73.53%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7101918
        474 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.99 TOTAL CPU TIME = 821.3 ( 13.7 MIN)
 TOTAL WALL CLOCK TIME= 1127.7 SECONDS, CPU UTILIZATION IS 72.83%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 2.00E-07

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0694119623 -375.0694119623 0.015476399 0.012983687
   2 1 0 -375.0737171817 -0.0043052194 0.008224066 0.004170402
   3 2 0 -375.0742477560 -0.0005305743 0.001912014 0.000820518
   4 3 0 -375.0742723859 -0.0000246299 0.001033216 0.000435734
   5 4 0 -375.0742786717 -0.0000062858 0.000397629 0.000179777
   6 5 0 -375.0742796444 -0.0000009727 0.000111408 0.000052023
   7 6 0 -375.0742797561 -0.0000001117 0.000071714 0.000020865
   8 7 0 -375.0742797710 -0.0000000149 0.000016953 0.000010387
   9 8 0 -375.0742797729 -0.0000000019 0.000005616 0.000002988
  10 9 0 -375.0742797733 -0.0000000004 0.000004155 0.000001267
  11 10 0 -375.0742797733 0.0000000000 0.000001266 0.000000273
  12 11 0 -375.0742797733 0.0000000000 0.000000373 0.000000110
  13 12 0 -375.0742797733 0.0000000000 0.000000100 0.000000038

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 6.7 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0742797733 AFTER 13 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 6.76 TOTAL CPU TIME = 828.0 ( 13.8 MIN)
 TOTAL WALL CLOCK TIME= 1134.7 SECONDS, CPU UTILIZATION IS 72.97%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.08 TOTAL CPU TIME = 828.1 ( 13.8 MIN)
 TOTAL WALL CLOCK TIME= 1134.7 SECONDS, CPU UTILIZATION IS 72.98%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.86 TOTAL CPU TIME = 834.0 ( 13.9 MIN)
 TOTAL WALL CLOCK TIME= 1140.5 SECONDS, CPU UTILIZATION IS 73.12%

          NSERCH= 25 ENERGY= -375.0742798

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 -0.0058685 -0.0004847 -0.0004396
  2 C 6.0 0.0061162 0.0021341 -0.0017140
  3 O 8.0 0.0035543 0.0081633 0.0054911
  4 O 8.0 -0.0027189 0.0068061 -0.0044923
  5 O 8.0 0.0030573 -0.0075038 -0.0049337
  6 O 8.0 -0.0041404 -0.0091150 0.0060885

          MAXIMUM GRADIENT = 0.0091150 RMS GRADIENT = 0.0052195
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS -0.0037789510
          PREDICTED ENERGY CHANGE WAS -0.0028406779 RATIO= 1.330
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH = 1.692116
          TRIM/QA LAMBDA FOR NON-TS MODES = -0.01492677
          TRIM/QA STEP HAS LENGTH = 0.282843
          RADIUS OF STEP TAKEN= 0.28284 CURRENT TRUST RADIUS= 0.28284

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 26 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7841082546 0.0000269476 0.0006742003
 C 6.0 0.7841357770 0.0001355005 0.0000905448
 O 8.0 -1.3484351555 -1.0014568693 -0.4941997658
 O 8.0 1.3481621750 -1.0000896941 0.4962224131
 O 8.0 -1.3479534819 1.0013474776 0.4949098005
 O 8.0 1.3481988681 1.0000366377 -0.4982420794

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5682441 * 1.2515330 * 2.4067361 * 1.2509329 *
   2 C 1.5682441 * 0.0000000 2.4073573 * 1.2508889 * 2.4068810 *
   3 O 1.2515330 * 2.4073573 * 0.0000000 2.8727296 * 2.2337330 *
   4 O 2.4067361 * 1.2508889 * 2.8727296 * 0.0000000 3.3577957
   5 O 1.2509329 * 2.4068810 * 2.2337330 * 3.3577957 0.0000000
   6 O 2.4074199 * 1.2515210 * 3.3582477 2.2337110 * 2.8732542 *

                6 O

   1 C 2.4074199 *
   2 C 1.2515210 *
   3 O 3.3582477
   4 O 2.2337110 *
   5 O 2.8732542 *
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 834.0 ( 13.9 MIN)
 TOTAL WALL CLOCK TIME= 1141.1 SECONDS, CPU UTILIZATION IS 73.08%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7090426
        473 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.98 TOTAL CPU TIME = 836.0 ( 13.9 MIN)
 TOTAL WALL CLOCK TIME= 1155.2 SECONDS, CPU UTILIZATION IS 72.36%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 5.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0661564772 -375.0661564772 0.018922708 0.017864467
   2 1 0 -375.0742332428 -0.0080767656 0.009027293 0.005860873
   3 2 0 -375.0752619445 -0.0010287017 0.002492392 0.001074719
   4 3 0 -375.0753025998 -0.0000406552 0.001433710 0.000604428
   5 4 0 -375.0753151615 -0.0000125617 0.000516239 0.000214951
   6 5 0 -375.0753168288 -0.0000016672 0.000174217 0.000074245
   7 6 0 -375.0753170170 -0.0000001883 0.000095889 0.000029002
   8 7 0 -375.0753170395 -0.0000000225 0.000022681 0.000010036
   9 8 0 -375.0753170422 -0.0000000027 0.000008127 0.000004005
  10 9 0 -375.0753170427 -0.0000000006 0.000005144 0.000001666
  11 10 0 -375.0753170428 -0.0000000001 0.000001523 0.000000371
  12 11 0 -375.0753170428 0.0000000000 0.000000478 0.000000094
  13 12 0 -375.0753170428 0.0000000000 0.000000124 0.000000045
  14 13 0 -375.0753170428 0.0000000000 0.000000043 0.000000027
  15 14 0 -375.0753170428 0.0000000000 0.000000022 0.000000014

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 7.7 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0753170428 AFTER 15 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 7.78 TOTAL CPU TIME = 843.7 ( 14.1 MIN)
 TOTAL WALL CLOCK TIME= 1162.9 SECONDS, CPU UTILIZATION IS 72.56%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.09 TOTAL CPU TIME = 843.8 ( 14.1 MIN)
 TOTAL WALL CLOCK TIME= 1162.9 SECONDS, CPU UTILIZATION IS 72.56%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.80 TOTAL CPU TIME = 849.6 ( 14.2 MIN)
 TOTAL WALL CLOCK TIME= 1168.6 SECONDS, CPU UTILIZATION IS 72.70%

          NSERCH= 26 ENERGY= -375.0753170

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0051967 0.0003506 0.0003495
  2 C 6.0 -0.0051472 -0.0002960 0.0005190
  3 O 8.0 -0.0033317 -0.0090842 -0.0025049
  4 O 8.0 0.0029177 -0.0085751 0.0020808
  5 O 8.0 -0.0029583 0.0085818 0.0021286
  6 O 8.0 0.0033228 0.0090230 -0.0025730

          MAXIMUM GRADIENT = 0.0090842 RMS GRADIENT = 0.0048670
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS -0.0010372695
          PREDICTED ENERGY CHANGE WAS -0.0014856238 RATIO= 0.698
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH = 0.245110
          RADIUS OF STEP TAKEN= 0.24511 CURRENT TRUST RADIUS= 0.28284

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 27 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7806267923 -0.0000143238 -0.0010153566
 C 6.0 0.7807180241 0.0001615646 -0.0022808500
 O 8.0 -1.3446305885 -0.9752372805 -0.5524494117
 O 8.0 1.3441323407 -0.9735776847 0.5564298953
 O 8.0 -1.3433797614 0.9750063909 0.5547847578
 O 8.0 1.3437867057 0.9736613335 -0.5560139212

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5613453 * 1.2542885 * 2.4027426 * 1.2554959 *
   2 C 1.5613453 * 0.0000000 2.4023312 * 1.2560898 * 2.4025894 *
   3 O 1.2542885 * 2.4023312 * 0.0000000 2.9084467 * 2.2426367 *
   4 O 2.4027426 * 1.2560898 * 2.9084467 * 0.0000000 3.3195939
   5 O 1.2554959 * 2.4025894 * 2.2426367 * 3.3195939 0.0000000
   6 O 2.4019160 * 1.2535424 * 3.3205129 2.2426037 * 2.9077034 *

                6 O

   1 C 2.4019160 *
   2 C 1.2535424 *
   3 O 3.3205129
   4 O 2.2426037 *
   5 O 2.9077034 *
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 849.6 ( 14.2 MIN)
 TOTAL WALL CLOCK TIME= 1168.6 SECONDS, CPU UTILIZATION IS 72.70%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7123932
        475 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.99 TOTAL CPU TIME = 851.6 ( 14.2 MIN)
 TOTAL WALL CLOCK TIME= 1182.1 SECONDS, CPU UTILIZATION IS 72.04%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 1.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0691691514 -375.0691691514 0.016868533 0.014677990
   2 1 0 -375.0750482308 -0.0058790794 0.008258552 0.004829094
   3 2 0 -375.0757885403 -0.0007403095 0.001951671 0.000943474
   4 3 0 -375.0758139205 -0.0000253802 0.001355767 0.000500242
   5 4 0 -375.0758227547 -0.0000088342 0.000314117 0.000155194
   6 5 0 -375.0758236033 -0.0000008486 0.000176572 0.000063614
   7 6 0 -375.0758237169 -0.0000001136 0.000062578 0.000024881
   8 7 0 -375.0758237270 -0.0000000101 0.000015897 0.000008314
   9 8 0 -375.0758237288 -0.0000000019 0.000006596 0.000002999
  10 9 0 -375.0758237291 -0.0000000002 0.000003882 0.000001093
  11 10 0 -375.0758237291 0.0000000000 0.000000934 0.000000200
  12 11 0 -375.0758237291 0.0000000000 0.000000242 0.000000081
  13 12 0 -375.0758237291 0.0000000000 0.000000094 0.000000031
  14 13 0 -375.0758237291 0.0000000000 0.000000047 0.000000021
  15 14 0 -375.0758237291 0.0000000000 0.000000000 0.000000009

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 7.2 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0758237291 AFTER 15 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 7.82 TOTAL CPU TIME = 859.4 ( 14.3 MIN)
 TOTAL WALL CLOCK TIME= 1190.4 SECONDS, CPU UTILIZATION IS 72.20%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.08 TOTAL CPU TIME = 859.5 ( 14.3 MIN)
 TOTAL WALL CLOCK TIME= 1190.4 SECONDS, CPU UTILIZATION IS 72.20%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.79 TOTAL CPU TIME = 865.3 ( 14.4 MIN)
 TOTAL WALL CLOCK TIME= 1196.2 SECONDS, CPU UTILIZATION IS 72.34%

          NSERCH= 27 ENERGY= -375.0758237

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0083364 -0.0005953 -0.0008455
  2 C 6.0 -0.0081830 0.0016082 -0.0018552
  3 O 8.0 -0.0042733 -0.0124793 -0.0049265
  4 O 8.0 0.0051564 -0.0137354 0.0062728
  5 O 8.0 -0.0049274 0.0133130 0.0058591
  6 O 8.0 0.0038909 0.0118889 -0.0045047

          MAXIMUM GRADIENT = 0.0137354 RMS GRADIENT = 0.0074872
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS -0.0005066863
          PREDICTED ENERGY CHANGE WAS -0.0003789417 RATIO= 1.337
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH = 0.271634
          TRIM/QA LAMBDA FOR NON-TS MODES = -0.00081130
          TRIM/QA STEP HAS LENGTH = 0.245110
          RADIUS OF STEP TAKEN= 0.24511 CURRENT TRUST RADIUS= 0.24511

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 28 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7770851693 0.0000729403 0.0007528137
 C 6.0 0.7771772687 0.0002376102 -0.0004003269
 O 8.0 -1.3399100845 -0.9398590206 -0.6070634863
 O 8.0 1.3388245276 -0.9376393315 0.6091391347
 O 8.0 -1.3389025493 0.9391069924 0.6079776016
 O 8.0 1.3398959352 0.9380808092 -0.6109506233

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5542629 * 1.2528706 * 2.3930132 * 1.2514574 *
   2 C 1.5542629 * 0.0000000 2.3945523 * 1.2516386 * 2.3936151 *
   3 O 1.2528706 * 2.3945523 * 0.0000000 2.9418995 * 2.2375967 *
   4 O 2.3930132 * 1.2516386 * 2.9418995 * 0.0000000 3.2699236
   5 O 1.2514574 * 2.3936151 * 2.2375967 * 3.2699236 0.0000000
   6 O 2.3949215 * 1.2525869 * 3.2723132 2.2376207 * 2.9430848 *

                6 O

   1 C 2.3949215 *
   2 C 1.2525869 *
   3 O 3.2723132
   4 O 2.2376207 *
   5 O 2.9430848 *
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 865.3 ( 14.4 MIN)
 TOTAL WALL CLOCK TIME= 1196.2 SECONDS, CPU UTILIZATION IS 72.34%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7163845
        478 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.99 TOTAL CPU TIME = 867.3 ( 14.5 MIN)
 TOTAL WALL CLOCK TIME= 1210.2 SECONDS, CPU UTILIZATION IS 71.66%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 5.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0702149378 -375.0702149378 0.017007501 0.013952493
   2 1 0 -375.0760709159 -0.0058559781 0.008419286 0.004671420
   3 2 0 -375.0767910855 -0.0007201696 0.001672249 0.000972480
   4 3 0 -375.0768146010 -0.0000235155 0.001461685 0.000509144
   5 4 0 -375.0768228098 -0.0000082088 0.000226138 0.000139106
   6 5 0 -375.0768235083 -0.0000006985 0.000175257 0.000061128
   7 6 0 -375.0768235999 -0.0000000916 0.000051900 0.000020357
   8 7 0 -375.0768236078 -0.0000000079 0.000014362 0.000009049
   9 8 0 -375.0768236097 -0.0000000019 0.000003837 0.000001948
  10 9 0 -375.0768236099 -0.0000000002 0.000002098 0.000000718
  11 10 0 -375.0768236099 0.0000000000 0.000000901 0.000000200
  12 11 0 -375.0768236099 0.0000000000 0.000000185 0.000000055
  13 12 0 -375.0768236099 0.0000000000 0.000000048 0.000000028
  14 13 0 -375.0768236099 0.0000000000 0.000000031 0.000000015

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 7.3 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0768236099 AFTER 14 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 7.35 TOTAL CPU TIME = 874.7 ( 14.6 MIN)
 TOTAL WALL CLOCK TIME= 1217.3 SECONDS, CPU UTILIZATION IS 71.85%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.08 TOTAL CPU TIME = 874.7 ( 14.6 MIN)
 TOTAL WALL CLOCK TIME= 1217.9 SECONDS, CPU UTILIZATION IS 71.82%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.80 TOTAL CPU TIME = 880.5 ( 14.7 MIN)
 TOTAL WALL CLOCK TIME= 1223.7 SECONDS, CPU UTILIZATION IS 71.96%

          NSERCH= 28 ENERGY= -375.0768236

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0057855 0.0009124 0.0009771
  2 C 6.0 -0.0056579 -0.0005329 0.0004819
  3 O 8.0 -0.0029074 -0.0088798 -0.0041782
  4 O 8.0 0.0021144 -0.0079134 0.0034508
  5 O 8.0 -0.0021458 0.0077654 0.0032910
  6 O 8.0 0.0028112 0.0086483 -0.0040226

          MAXIMUM GRADIENT = 0.0088798 RMS GRADIENT = 0.0048658
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS -0.0009998808
          PREDICTED ENERGY CHANGE WAS -0.0006937134 RATIO= 1.441
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH = 0.249233
          TRIM/QA LAMBDA FOR NON-TS MODES = -0.00011419
          TRIM/QA STEP HAS LENGTH = 0.245110
          RADIUS OF STEP TAKEN= 0.24511 CURRENT TRUST RADIUS= 0.24511

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 29 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7762446601 -0.0001924137 -0.0055544417
 C 6.0 0.7762716039 -0.0000452166 -0.0062792151
 O 8.0 -1.3405586418 -0.8988784252 -0.6543166976
 O 8.0 1.3392136204 -0.8962726226 0.6623671735
 O 8.0 -1.3376106885 0.8981580813 0.6606970695
 O 8.0 1.3389286944 0.8972305968 -0.6574587751

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5525164 * 1.2437762 * 2.3925390 * 1.2514218 *
   2 C 1.5525164 * 0.0000000 2.3893145 * 1.2518847 * 2.3916783 *
   3 O 1.2437762 * 2.3893145 * 0.0000000 2.9857734 * 2.2267937 *
   4 O 2.3925390 * 1.2518847 * 2.9857734 * 0.0000000 3.2226344
   5 O 1.2514218 * 2.3916783 * 2.2267937 * 3.2226344 0.0000000
   6 O 2.3883688 * 1.2432706 * 3.2257821 2.2267902 * 2.9835212 *

                6 O

   1 C 2.3883688 *
   2 C 1.2432706 *
   3 O 3.2257821
   4 O 2.2267902 *
   5 O 2.9835212 *
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.02 TOTAL CPU TIME = 880.6 ( 14.7 MIN)
 TOTAL WALL CLOCK TIME= 1223.7 SECONDS, CPU UTILIZATION IS 71.96%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7198338
        480 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.99 TOTAL CPU TIME = 882.6 ( 14.7 MIN)
 TOTAL WALL CLOCK TIME= 1237.8 SECONDS, CPU UTILIZATION IS 71.30%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 1.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0706985620 -375.0706985620 0.019357064 0.013540858
   2 1 0 -375.0767293440 -0.0060307821 0.009748786 0.004602353
   3 2 0 -375.0774602064 -0.0007308624 0.002217253 0.000992465
   4 3 0 -375.0774886548 -0.0000284484 0.001301660 0.000586281
   5 4 0 -375.0775006633 -0.0000120085 0.000541029 0.000222799
   6 5 0 -375.0775021144 -0.0000014510 0.000146758 0.000059315
   7 6 0 -375.0775022177 -0.0000001033 0.000083470 0.000024173
   8 7 0 -375.0775022315 -0.0000000139 0.000017047 0.000009838
   9 8 0 -375.0775022336 -0.0000000021 0.000004404 0.000002184
  10 9 0 -375.0775022338 -0.0000000002 0.000002374 0.000001006
  11 10 0 -375.0775022339 0.0000000000 0.000000836 0.000000360
  12 11 0 -375.0775022339 0.0000000000 0.000000338 0.000000140
  13 12 0 -375.0775022339 0.0000000000 0.000000083 0.000000037
  14 13 0 -375.0775022339 0.0000000000 0.000000062 0.000000017
  15 14 0 -375.0775022339 0.0000000000 0.000000000 0.000000004

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 7.3 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0775022339 AFTER 15 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 7.90 TOTAL CPU TIME = 890.4 ( 14.8 MIN)
 TOTAL WALL CLOCK TIME= 1245.4 SECONDS, CPU UTILIZATION IS 71.50%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.08 TOTAL CPU TIME = 890.5 ( 14.8 MIN)
 TOTAL WALL CLOCK TIME= 1245.4 SECONDS, CPU UTILIZATION IS 71.50%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.82 TOTAL CPU TIME = 896.4 ( 14.9 MIN)
 TOTAL WALL CLOCK TIME= 1251.8 SECONDS, CPU UTILIZATION IS 71.60%

          NSERCH= 29 ENERGY= -375.0775022

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0006906 -0.0042561 -0.0062251
  2 C 6.0 -0.0006341 0.0049424 -0.0068515
  3 O 8.0 0.0019493 0.0012990 0.0032747
  4 O 8.0 0.0025799 -0.0043904 0.0032470
  5 O 8.0 -0.0022881 0.0040802 0.0029203
  6 O 8.0 -0.0022977 -0.0016751 0.0036346

          MAXIMUM GRADIENT = 0.0068515 RMS GRADIENT = 0.0036018
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS -0.0006786240
          PREDICTED ENERGY CHANGE WAS -0.0005918062 RATIO= 1.147
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH = 0.588388
          TRIM/QA LAMBDA FOR NON-TS MODES = -0.00220967
          TRIM/QA STEP HAS LENGTH = 0.346638
          RADIUS OF STEP TAKEN= 0.34664 CURRENT TRUST RADIUS= 0.34664

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 30 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7746441403 -0.0000848096 0.0047182935
 C 6.0 0.7745597946 0.0000850525 0.0043206209
 O 8.0 -1.3386133277 -0.8466268270 -0.7340095793
 O 8.0 1.3376409290 -0.8439874501 0.7314809065
 O 8.0 -1.3370485229 0.8459562452 0.7306616387
 O 8.0 1.3381051955 0.8446577890 -0.7377167669

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5492040 * 1.2571450 * 2.3879078 * 1.2486304 *
   2 C 1.5492040 * 0.0000000 2.3932307 * 1.2483112 * 2.3878775 *
   3 O 1.2571450 * 2.3932307 * 0.0000000 3.0512303 2.2383256 *
   4 O 2.3879078 * 1.2483112 * 3.0512303 0.0000000 3.1638385
   5 O 1.2486304 * 2.3878775 * 2.2383256 * 3.1638385 0.0000000
   6 O 2.3934305 * 1.2575794 * 3.1662722 2.2383174 * 3.0516527

                6 O

   1 C 2.3934305 *
   2 C 1.2575794 *
   3 O 3.1662722
   4 O 2.2383174 *
   5 O 3.0516527
   6 O 0.0000000

  * ... LESS THAN 3.000



          **********************************************************************
                    THE HESSIAN WILL NOW BE RECOMPUTED FROM SCRATCH.
          **********************************************************************
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.02 TOTAL CPU TIME = 896.4 ( 14.9 MIN)
 TOTAL WALL CLOCK TIME= 1251.8 SECONDS, CPU UTILIZATION IS 71.60%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7209076
        481 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 2.13 TOTAL CPU TIME = 898.5 ( 15.0 MIN)
 TOTAL WALL CLOCK TIME= 1265.9 SECONDS, CPU UTILIZATION IS 70.98%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 1.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0639829162 -375.0639829162 0.030442926 0.019914185
   2 1 0 -375.0761537161 -0.0121707999 0.015603084 0.006638857
   3 2 0 -375.0776824266 -0.0015287105 0.004413491 0.001628703
   4 3 0 -375.0777578075 -0.0000753809 0.001882860 0.001106770
   5 4 0 -375.0777863158 -0.0000285083 0.001121121 0.000374576
   6 5 0 -375.0777908420 -0.0000045262 0.000264438 0.000108764
   7 6 0 -375.0777912000 -0.0000003580 0.000128196 0.000039492
   8 7 0 -375.0777912528 -0.0000000529 0.000032304 0.000020308
   9 8 0 -375.0777912592 -0.0000000063 0.000007610 0.000004885
  10 9 0 -375.0777912598 -0.0000000006 0.000002860 0.000001727
  11 10 0 -375.0777912599 -0.0000000001 0.000001775 0.000000685
  12 11 0 -375.0777912599 0.0000000000 0.000000591 0.000000216
  13 12 0 -375.0777912599 0.0000000000 0.000000135 0.000000060
  14 13 0 -375.0777912599 0.0000000000 0.000000081 0.000000030
  15 14 0 -375.0777912599 0.0000000000 0.000000045 0.000000011
  16 15 0 -375.0777912599 0.0000000000 0.000000000 0.000000003

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 7.6 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0777912599 AFTER 16 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 8.21 TOTAL CPU TIME = 906.7 ( 15.1 MIN)
 TOTAL WALL CLOCK TIME= 1274.2 SECONDS, CPU UTILIZATION IS 71.16%
 ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ......
 STEP CPU TIME = 0.37 TOTAL CPU TIME = 907.1 ( 15.1 MIN)
 TOTAL WALL CLOCK TIME= 1274.2 SECONDS, CPU UTILIZATION IS 71.19%
 THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 8413/ 1017 BLOCKS.
 THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 35390
 STEP CPU TIME = 72.16 TOTAL CPU TIME = 979.2 ( 16.3 MIN)
 TOTAL WALL CLOCK TIME= 1352.3 SECONDS, CPU UTILIZATION IS 72.41%
 ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ......
 STEP CPU TIME = 0.00 TOTAL CPU TIME = 979.2 ( 16.3 MIN)
 TOTAL WALL CLOCK TIME= 1352.3 SECONDS, CPU UTILIZATION IS 72.41%
 SOLVING FOR 18 NUCLEAR RESPONSES AND 0 ELECTRIC FIELD RESPONSES
 PRECONDITIONED CONJUGATE GRADIENT SOLVER CONV. TOLERANCE=5.00E-05
 ITER RESPONSE ERROR IMPROVED
   1 3.34227E-01 18
   2 1.70100E-01 18
   3 3.77004E-02 18
   4 2.03839E-02 18
   5 5.22372E-03 18
   6 2.16751E-03 18
   7 6.67979E-04 18
   8 2.59626E-04 18
   9 1.01812E-04 18
  10 4.08339E-05 16
 THE CPHF HAS CONVERGED AFTER 10 ITERATIONS.
 IT REQUIRED 178 FOCK-LIKE BUILDS TO FIND THE 18 SYMMETRY UNIQUE RESPONSES.
 ...... DONE WITH CPHF CONTRIBUTIONS ......
 STEP CPU TIME = 91.63 TOTAL CPU TIME = 1070.9 ( 17.8 MIN)
 TOTAL WALL CLOCK TIME= 1443.8 SECONDS, CPU UTILIZATION IS 74.17%

          NSERCH= 30 ENERGY= -375.0777913

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0057655 0.0044466 0.0066642
  2 C 6.0 -0.0058760 -0.0048850 0.0073731
  3 O 8.0 -0.0054836 -0.0097081 -0.0087516
  4 O 8.0 0.0007093 -0.0039700 0.0017790
  5 O 8.0 -0.0008099 0.0041785 0.0020325
  6 O 8.0 0.0056947 0.0099379 -0.0090971

          MAXIMUM GRADIENT = 0.0099379 RMS GRADIENT = 0.0060860
          FORCE CONSTANT MATRIX NOT UPDATED --- HESSIAN WAS JUST RECALCULATED
             ACTUAL ENERGY CHANGE WAS -0.0002890260
          PREDICTED ENERGY CHANGE WAS -0.0006471526 RATIO= 0.447
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH = 0.135164
          RADIUS OF STEP TAKEN= 0.13516 CURRENT TRUST RADIUS= 0.34664

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 31 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7745435293 -0.0000720812 -0.0002900179
 C 6.0 0.7745485355 0.0000551890 -0.0010358867
 O 8.0 -1.3379864280 -0.8189153836 -0.7538801533
 O 8.0 1.3375472907 -0.8165447896 0.7564570292
 O 8.0 -1.3367932193 0.8185853906 0.7555089227
 O 8.0 1.3372272787 0.8168916748 -0.7573047805

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5490922 * 1.2473453 * 2.3875136 * 1.2480212 *
   2 C 1.5490922 * 0.0000000 2.3875283 * 1.2480379 * 2.3874915 *
   3 O 1.2473453 * 2.3875283 * 0.0000000 3.0723940 2.2270307 *
   4 O 2.3875136 * 1.2480379 * 3.0723940 0.0000000 3.1346050
   5 O 1.2480212 * 2.3874915 * 2.2270307 * 3.1346050 0.0000000
   6 O 2.3874834 * 1.2473058 * 3.1357048 2.2270136 * 3.0722945

                6 O

   1 C 2.3874834 *
   2 C 1.2473058 *
   3 O 3.1357048
   4 O 2.2270136 *
   5 O 3.0722945
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 1070.9 ( 17.8 MIN)
 TOTAL WALL CLOCK TIME= 1443.8 SECONDS, CPU UTILIZATION IS 74.17%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7222716
        482 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.98 TOTAL CPU TIME = 1072.9 ( 17.9 MIN)
 TOTAL WALL CLOCK TIME= 1453.4 SECONDS, CPU UTILIZATION IS 73.82%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 5.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0760455881 -375.0760455881 0.011581167 0.007608847
   2 1 0 -375.0779520117 -0.0019064236 0.006016688 0.002403082
   3 2 0 -375.0781768264 -0.0002248147 0.001775042 0.000565397
   4 3 0 -375.0781898472 -0.0000130208 0.000694672 0.000446208
   5 4 0 -375.0781946257 -0.0000047785 0.000381894 0.000153789
   6 5 0 -375.0781953572 -0.0000007315 0.000089514 0.000043964
   7 6 0 -375.0781954176 -0.0000000604 0.000041804 0.000013357
   8 7 0 -375.0781954238 -0.0000000062 0.000010122 0.000005062
   9 8 0 -375.0781954243 -0.0000000005 0.000002934 0.000001559
  10 9 0 -375.0781954243 -0.0000000001 0.000001313 0.000000614
  11 10 0 -375.0781954243 0.0000000000 0.000000634 0.000000185
  12 11 0 -375.0781954243 0.0000000000 0.000000208 0.000000091
  13 12 0 -375.0781954243 0.0000000000 0.000000044 0.000000030
  14 13 0 -375.0781954243 0.0000000000 0.000000034 0.000000011

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 7.3 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0781954243 AFTER 14 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 7.41 TOTAL CPU TIME = 1080.3 ( 18.0 MIN)
 TOTAL WALL CLOCK TIME= 1461.1 SECONDS, CPU UTILIZATION IS 73.93%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.08 TOTAL CPU TIME = 1080.4 ( 18.0 MIN)
 TOTAL WALL CLOCK TIME= 1461.1 SECONDS, CPU UTILIZATION IS 73.94%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.81 TOTAL CPU TIME = 1086.2 ( 18.1 MIN)
 TOTAL WALL CLOCK TIME= 1466.9 SECONDS, CPU UTILIZATION IS 74.05%

          NSERCH= 31 ENERGY= -375.0781954

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0003589 -0.0003452 -0.0006103
  2 C 6.0 -0.0003439 0.0003768 -0.0006603
  3 O 8.0 0.0000070 -0.0003940 0.0001059
  4 O 8.0 0.0003433 -0.0008102 0.0005205
  5 O 8.0 -0.0003348 0.0008062 0.0005058
  6 O 8.0 -0.0000305 0.0003664 0.0001385

          MAXIMUM GRADIENT = 0.0008102 RMS GRADIENT = 0.0004534
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS -0.0004041644
          PREDICTED ENERGY CHANGE WAS -0.0003798207 RATIO= 1.064
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH = 0.077199
          RADIUS OF STEP TAKEN= 0.07720 CURRENT TRUST RADIUS= 0.27033

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 32 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7744002122 -0.0000370276 -0.0001919157
 C 6.0 0.7744022753 0.0000210966 -0.0009412939
 O 8.0 -1.3378833251 -0.8050325084 -0.7688986067
 O 8.0 1.3374611395 -0.8026146244 0.7713493300
 O 8.0 -1.3367085270 0.8046869789 0.7704399968
 O 8.0 1.3371285779 0.8029760849 -0.7723023970

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5488027 * 1.2475740 * 2.3873343 * 1.2480565 *
   2 C 1.5488027 * 0.0000000 2.3873877 * 1.2480754 * 2.3873217 *
   3 O 1.2475740 * 2.3873877 * 0.0000000 3.0870435 2.2272767 *
   4 O 2.3873343 * 1.2480754 * 3.0870435 0.0000000 3.1200325
   5 O 1.2480565 * 2.3873217 * 2.2272767 * 3.1200325 0.0000000
   6 O 2.3873706 * 1.2475558 * 3.1211203 2.2272814 * 3.0869827

                6 O

   1 C 2.3873706 *
   2 C 1.2475558 *
   3 O 3.1211203
   4 O 2.2272814 *
   5 O 3.0869827
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.02 TOTAL CPU TIME = 1086.2 ( 18.1 MIN)
 TOTAL WALL CLOCK TIME= 1466.9 SECONDS, CPU UTILIZATION IS 74.05%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7220093
        482 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.99 TOTAL CPU TIME = 1088.2 ( 18.1 MIN)
 TOTAL WALL CLOCK TIME= 1481.0 SECONDS, CPU UTILIZATION IS 73.48%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 1.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0775598919 -375.0775598919 0.005787914 0.004274240
   2 1 0 -375.0781498110 -0.0005899192 0.002794478 0.001322062
   3 2 0 -375.0782226941 -0.0000728830 0.000411282 0.000305671
   4 3 0 -375.0782250351 -0.0000023410 0.000422723 0.000158140
   5 4 0 -375.0782257494 -0.0000007144 0.000116221 0.000055677
   6 5 0 -375.0782258025 -0.0000000530 0.000033194 0.000024534
   7 6 0 -375.0782258137 -0.0000000112 0.000017715 0.000005936
   8 7 0 -375.0782258146 -0.0000000009 0.000003678 0.000001716
   9 8 0 -375.0782258147 -0.0000000001 0.000001188 0.000000759
  10 9 0 -375.0782258147 0.0000000000 0.000000742 0.000000309
  11 10 0 -375.0782258147 0.0000000000 0.000000232 0.000000074
  12 11 0 -375.0782258147 0.0000000000 0.000000041 0.000000012
  13 12 0 -375.0782258147 0.0000000000 0.000000000 0.000000003

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 6.3 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0782258147 AFTER 13 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 6.87 TOTAL CPU TIME = 1095.0 ( 18.3 MIN)
 TOTAL WALL CLOCK TIME= 1488.0 SECONDS, CPU UTILIZATION IS 73.59%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.08 TOTAL CPU TIME = 1095.1 ( 18.3 MIN)
 TOTAL WALL CLOCK TIME= 1488.0 SECONDS, CPU UTILIZATION IS 73.60%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.82 TOTAL CPU TIME = 1100.9 ( 18.3 MIN)
 TOTAL WALL CLOCK TIME= 1493.8 SECONDS, CPU UTILIZATION IS 73.70%

          NSERCH= 32 ENERGY= -375.0782258

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0005411 -0.0002076 -0.0004652
  2 C 6.0 -0.0005396 0.0002243 -0.0005051
  3 O 8.0 -0.0001263 -0.0004976 -0.0001784
  4 O 8.0 0.0003798 -0.0007756 0.0006663
  5 O 8.0 -0.0003711 0.0007672 0.0006467
  6 O 8.0 0.0001161 0.0004892 -0.0001642

          MAXIMUM GRADIENT = 0.0007756 RMS GRADIENT = 0.0004748
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS -0.0000303904
          PREDICTED ENERGY CHANGE WAS -0.0000203364 RATIO= 1.494
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH = 0.076556
          RADIUS OF STEP TAKEN= 0.07656 CURRENT TRUST RADIUS= 0.07720

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 33 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7744276460 -0.0000162520 0.0004422774
 C 6.0 0.7744267590 0.0000212529 -0.0002884910
 O 8.0 -1.3375841573 -0.7905619377 -0.7835545120
 O 8.0 1.3378204512 -0.7884895537 0.7853224966
 O 8.0 -1.3370865057 0.7905903988 0.7844769966
 O 8.0 1.3368510270 0.7884560919 -0.7869436541

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5488546 * 1.2477014 * 2.3873247 * 1.2475393 *
   2 C 1.5488546 * 0.0000000 2.3872825 * 1.2475361 * 2.3873300 *
   3 O 1.2477014 * 2.3872825 * 0.0000000 3.1014785 2.2268286 *
   4 O 2.3873247 * 1.2475361 * 3.1014785 0.0000000 3.1062230
   5 O 1.2475393 * 2.3873300 * 2.2268286 * 3.1062230 0.0000000
   6 O 2.3872920 * 1.2477087 * 3.1057870 2.2268317 * 3.1015011

                6 O

   1 C 2.3872920 *
   2 C 1.2477087 *
   3 O 3.1057870
   4 O 2.2268317 *
   5 O 3.1015011
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.02 TOTAL CPU TIME = 1101.0 ( 18.3 MIN)
 TOTAL WALL CLOCK TIME= 1494.4 SECONDS, CPU UTILIZATION IS 73.67%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7217158
        482 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.99 TOTAL CPU TIME = 1102.9 ( 18.4 MIN)
 TOTAL WALL CLOCK TIME= 1508.5 SECONDS, CPU UTILIZATION IS 73.12%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 1.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0775833108 -375.0775833108 0.005951632 0.004178950
   2 1 0 -375.0781644436 -0.0005811328 0.002886338 0.001307498
   3 2 0 -375.0782361351 -0.0000716914 0.000438028 0.000301252
   4 3 0 -375.0782384538 -0.0000023187 0.000469775 0.000154784
   5 4 0 -375.0782391573 -0.0000007035 0.000097097 0.000048630
   6 5 0 -375.0782392478 -0.0000000905 0.000036921 0.000017946
   7 6 0 -375.0782392560 -0.0000000082 0.000020230 0.000005568
   8 7 0 -375.0782392569 -0.0000000010 0.000002410 0.000001564
   9 8 0 -375.0782392570 -0.0000000001 0.000001286 0.000000873
  10 9 0 -375.0782392570 0.0000000000 0.000000639 0.000000264
  11 10 0 -375.0782392570 0.0000000000 0.000000204 0.000000064
  12 11 0 -375.0782392570 0.0000000000 0.000000048 0.000000012
  13 12 0 -375.0782392570 0.0000000000 0.000000000 0.000000005

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 6.2 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0782392570 AFTER 13 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 6.87 TOTAL CPU TIME = 1109.8 ( 18.5 MIN)
 TOTAL WALL CLOCK TIME= 1515.5 SECONDS, CPU UTILIZATION IS 73.23%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.08 TOTAL CPU TIME = 1109.9 ( 18.5 MIN)
 TOTAL WALL CLOCK TIME= 1515.5 SECONDS, CPU UTILIZATION IS 73.24%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.81 TOTAL CPU TIME = 1115.7 ( 18.6 MIN)
 TOTAL WALL CLOCK TIME= 1521.3 SECONDS, CPU UTILIZATION IS 73.34%

          NSERCH= 33 ENERGY= -375.0782393

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0002993 0.0000667 0.0001614
  2 C 6.0 -0.0003020 -0.0000718 0.0001716
  3 O 8.0 -0.0001860 -0.0003522 -0.0003610
  4 O 8.0 0.0001048 -0.0002645 0.0001973
  5 O 8.0 -0.0001063 0.0002658 0.0001993
  6 O 8.0 0.0001901 0.0003559 -0.0003686

          MAXIMUM GRADIENT = 0.0003686 RMS GRADIENT = 0.0002444
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS -0.0000134423
          PREDICTED ENERGY CHANGE WAS -0.0000123943 RATIO= 1.085
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH = 0.007881
          RADIUS OF STEP TAKEN= 0.00788 CURRENT TRUST RADIUS= 0.15311

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 34 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7744821414 -0.0000194010 0.0003152216
 C 6.0 0.7744816530 0.0000213426 -0.0004164009
 O 8.0 -1.3377057524 -0.7889278597 -0.7847297695
 O 8.0 1.3378089266 -0.7867740544 0.7866199448
 O 8.0 -1.3370674394 0.7888806065 0.7857757907
 O 8.0 1.3369646818 0.7868193661 -0.7881096733

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5489640 * 1.2473544 * 2.3872645 * 1.2473226 *
   2 C 1.5489640 * 0.0000000 2.3872419 * 1.2473215 * 2.3872655 *
   3 O 1.2473544 * 2.3872419 * 0.0000000 3.1028251 2.2262003 *
   4 O 2.3872645 * 1.2473215 * 3.1028251 0.0000000 3.1044568
   5 O 1.2473226 * 2.3872655 * 2.2262003 * 3.1044568 0.0000000
   6 O 2.3872446 * 1.2473568 * 3.1043281 2.2262009 * 3.1028322

                6 O

   1 C 2.3872446 *
   2 C 1.2473568 *
   3 O 3.1043281
   4 O 2.2262009 *
   5 O 3.1028322
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 1115.7 ( 18.6 MIN)
 TOTAL WALL CLOCK TIME= 1521.3 SECONDS, CPU UTILIZATION IS 73.34%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7218311
        482 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.99 TOTAL CPU TIME = 1117.7 ( 18.6 MIN)
 TOTAL WALL CLOCK TIME= 1535.4 SECONDS, CPU UTILIZATION IS 72.80%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 1.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0782329289 -375.0782329289 0.000625189 0.000452581
   2 1 0 -375.0782391692 -0.0000062402 0.000298993 0.000136250
   3 2 0 -375.0782399301 -0.0000007609 0.000069968 0.000030291
   4 3 0 -375.0782399574 -0.0000000273 0.000044392 0.000016487
   5 4 0 -375.0782399665 -0.0000000091 0.000012406 0.000004930
   6 5 0 -375.0782399674 -0.0000000009 0.000004437 0.000002051
   7 6 0 -375.0782399675 -0.0000000001 0.000001961 0.000000845
   8 7 0 -375.0782399675 0.0000000000 0.000000428 0.000000266
   9 8 0 -375.0782399675 0.0000000000 0.000000175 0.000000088
  10 9 0 -375.0782399675 0.0000000000 0.000000084 0.000000030
  11 10 0 -375.0782399675 0.0000000000 0.000000000 0.000000006

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 5.2 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0782399675 AFTER 11 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 5.81 TOTAL CPU TIME = 1123.5 ( 18.7 MIN)
 TOTAL WALL CLOCK TIME= 1541.8 SECONDS, CPU UTILIZATION IS 72.87%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.10 TOTAL CPU TIME = 1123.6 ( 18.7 MIN)
 TOTAL WALL CLOCK TIME= 1541.8 SECONDS, CPU UTILIZATION IS 72.88%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.80 TOTAL CPU TIME = 1129.4 ( 18.8 MIN)
 TOTAL WALL CLOCK TIME= 1547.5 SECONDS, CPU UTILIZATION IS 72.98%

          NSERCH= 34 ENERGY= -375.0782400

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 -0.0000248 0.0000125 0.0000331
  2 C 6.0 0.0000238 -0.0000140 0.0000370
  3 O 8.0 0.0000036 0.0000119 0.0000122
  4 O 8.0 -0.0000185 0.0000280 -0.0000468
  5 O 8.0 0.0000180 -0.0000278 -0.0000456
  6 O 8.0 -0.0000022 -0.0000105 0.0000101

          MAXIMUM GRADIENT = 0.0000468 RMS GRADIENT = 0.0000247
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS -0.0000007105
          PREDICTED ENERGY CHANGE WAS -0.0000006916 RATIO= 1.027
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH = 0.004853
          RADIUS OF STEP TAKEN= 0.00485 CURRENT TRUST RADIUS= 0.05000

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 35 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7744736541 -0.0000230034 0.0002533434
 C 6.0 0.7744737527 0.0000224582 -0.0004800095
 O 8.0 -1.3377352942 -0.7880710061 -0.7856338814
 O 8.0 1.3377606570 -0.7858700482 0.7875840608
 O 8.0 -1.3370143664 0.7879807618 0.7867397130
 O 8.0 1.3369888333 0.7859608377 -0.7890081128

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5489476 * 1.2473580 * 2.3872534 * 1.2473824 *
   2 C 1.5489476 * 0.0000000 2.3872547 * 1.2473829 * 2.3872527 *
   3 O 1.2473580 * 2.3872547 * 0.0000000 3.1037555 2.2262746 *
   4 O 2.3872534 * 1.2473829 * 3.1037555 0.0000000 3.1034543
   5 O 1.2473824 * 2.3872527 * 2.2262746 * 3.1034543 0.0000000
   6 O 2.3872533 * 1.2473568 * 3.1035040 2.2262740 * 3.1037523

                6 O

   1 C 2.3872533 *
   2 C 1.2473568 *
   3 O 3.1035040
   4 O 2.2262740 *
   5 O 3.1037523
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 1129.4 ( 18.8 MIN)
 TOTAL WALL CLOCK TIME= 1547.5 SECONDS, CPU UTILIZATION IS 72.98%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7219394
        482 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 1.99 TOTAL CPU TIME = 1131.4 ( 18.9 MIN)
 TOTAL WALL CLOCK TIME= 1561.6 SECONDS, CPU UTILIZATION IS 72.45%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 1.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0782373528 -375.0782373528 0.000390406 0.000267610
   2 1 0 -375.0782396955 -0.0000023427 0.000190031 0.000080928
   3 2 0 -375.0782399843 -0.0000002888 0.000031273 0.000018824
   4 3 0 -375.0782399938 -0.0000000094 0.000029926 0.000009879
   5 4 0 -375.0782399968 -0.0000000030 0.000004509 0.000002913
   6 5 0 -375.0782399971 -0.0000000004 0.000002698 0.000001202
   7 6 0 -375.0782399972 0.0000000000 0.000001200 0.000000299
   8 7 0 -375.0782399972 0.0000000000 0.000000141 0.000000086
   9 8 0 -375.0782399972 0.0000000000 0.000000065 0.000000043
  10 9 0 -375.0782399972 0.0000000000 0.000000043 0.000000015
  11 10 0 -375.0782399972 0.0000000000 0.000000000 0.000000003

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 5.2 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0782399972 AFTER 11 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 5.82 TOTAL CPU TIME = 1137.2 ( 19.0 MIN)
 TOTAL WALL CLOCK TIME= 1568.0 SECONDS, CPU UTILIZATION IS 72.53%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.08 TOTAL CPU TIME = 1137.3 ( 19.0 MIN)
 TOTAL WALL CLOCK TIME= 1568.0 SECONDS, CPU UTILIZATION IS 72.53%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.81 TOTAL CPU TIME = 1143.1 ( 19.1 MIN)
 TOTAL WALL CLOCK TIME= 1573.8 SECONDS, CPU UTILIZATION IS 72.64%

          NSERCH= 35 ENERGY= -375.0782400

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0000107 -0.0000104 -0.0000237
  2 C 6.0 -0.0000103 0.0000113 -0.0000253
  3 O 8.0 0.0000010 -0.0000044 -0.0000008
  4 O 8.0 0.0000117 -0.0000179 0.0000250
  5 O 8.0 -0.0000114 0.0000178 0.0000246
  6 O 8.0 -0.0000017 0.0000036 0.0000002

          MAXIMUM GRADIENT = 0.0000253 RMS GRADIENT = 0.0000146
          HESSIAN UPDATED USING THE BFGS FORMULA
             ACTUAL ENERGY CHANGE WAS -0.0000000297
          PREDICTED ENERGY CHANGE WAS -0.0000000403 RATIO= 0.736
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH = 0.000729
          RADIUS OF STEP TAKEN= 0.00073 CURRENT TRUST RADIUS= 0.05000

 BEGINNING GEOMETRY SEARCH POINT NSERCH= 36 ...

 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7744754213 -0.0000225450 0.0002765963
 C 6.0 0.7744754000 0.0000225759 -0.0004564690
 O 8.0 -1.3377262808 -0.7881906051 -0.7855013310
 O 8.0 1.3377744688 -0.7860035450 0.7874286589
 O 8.0 -1.3370296141 0.7881133686 0.7865846351
 O 8.0 1.3369813756 0.7860807505 -0.7888769767

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5489510 * 1.2473602 * 2.3872524 * 1.2473595 *
   2 C 1.5489510 * 0.0000000 2.3872518 * 1.2473596 * 2.3872524 *
   3 O 1.2473602 * 2.3872518 * 0.0000000 3.1036137 2.2262500 *
   4 O 2.3872524 * 1.2473596 * 3.1036137 0.0000000 3.1036143
   5 O 1.2473595 * 2.3872524 * 2.2262500 * 3.1036143 0.0000000
   6 O 2.3872519 * 1.2473601 * 3.1036112 2.2262500 * 3.1036137

                6 O

   1 C 2.3872519 *
   2 C 1.2473601 *
   3 O 3.1036112
   4 O 2.2262500 *
   5 O 3.1036137
   6 O 0.0000000

  * ... LESS THAN 3.000

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME = 0.01 TOTAL CPU TIME = 1143.1 ( 19.1 MIN)
 TOTAL WALL CLOCK TIME= 1573.8 SECONDS, CPU UTILIZATION IS 72.64%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7219282
        482 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME = 2.00 TOTAL CPU TIME = 1145.1 ( 19.1 MIN)
 TOTAL WALL CLOCK TIME= 1587.8 SECONDS, CPU UTILIZATION IS 72.12%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV= 1.00E-08

 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1 0 0 -375.0782399390 -375.0782399390 0.000064727 0.000040364
   2 1 0 -375.0782399929 -0.0000000540 0.000032105 0.000012167
   3 2 0 -375.0782399995 -0.0000000066 0.000007044 0.000002808
   4 3 0 -375.0782399998 -0.0000000003 0.000003783 0.000001802
   5 4 0 -375.0782399999 -0.0000000001 0.000001662 0.000000590
   6 5 0 -375.0782399999 0.0000000000 0.000000435 0.000000185
   7 6 0 -375.0782399999 0.0000000000 0.000000208 0.000000056
   8 7 0 -375.0782399999 0.0000000000 0.000000031 0.000000019
   9 8 0 -375.0782399999 0.0000000000 0.000000000 0.000000008

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS= 4.2 SECONDS ( 0.5 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)

 FINAL RHF ENERGY IS -375.0782399999 AFTER 9 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME = 4.76 TOTAL CPU TIME = 1149.9 ( 19.2 MIN)
 TOTAL WALL CLOCK TIME= 1593.0 SECONDS, CPU UTILIZATION IS 72.19%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME = 0.09 TOTAL CPU TIME = 1150.0 ( 19.2 MIN)
 TOTAL WALL CLOCK TIME= 1593.0 SECONDS, CPU UTILIZATION IS 72.19%

 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME = 5.80 TOTAL CPU TIME = 1155.8 ( 19.3 MIN)
 TOTAL WALL CLOCK TIME= 1598.7 SECONDS, CPU UTILIZATION IS 72.29%

          NSERCH= 36 ENERGY= -375.0782400

                                 -----------------------
                                 GRADIENT (HARTREE/BOHR)
                                 -----------------------
        ATOM ZNUC DE/DX DE/DY DE/DZ
 --------------------------------------------------------------
  1 C 6.0 0.0000000 0.0000002 0.0000007
  2 C 6.0 -0.0000001 -0.0000002 0.0000007
  3 O 8.0 -0.0000001 -0.0000001 -0.0000003
  4 O 8.0 -0.0000001 0.0000002 -0.0000004
  5 O 8.0 0.0000002 -0.0000002 -0.0000004
  6 O 8.0 0.0000001 0.0000001 -0.0000003

          MAXIMUM GRADIENT = 0.0000007 RMS GRADIENT = 0.0000003

      ***** EQUILIBRIUM GEOMETRY LOCATED *****
 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ------------------------------------------------------------
 C 6.0 -0.7744754213 -0.0000225450 0.0002765963
 C 6.0 0.7744754000 0.0000225759 -0.0004564690
 O 8.0 -1.3377262808 -0.7881906051 -0.7855013310
 O 8.0 1.3377744688 -0.7860035450 0.7874286589
 O 8.0 -1.3370296141 0.7881133686 0.7865846351
 O 8.0 1.3369813756 0.7860807505 -0.7888769767

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                1 C 2 C 3 O 4 O 5 O

   1 C 0.0000000 1.5489510 * 1.2473602 * 2.3872524 * 1.2473595 *
   2 C 1.5489510 * 0.0000000 2.3872518 * 1.2473596 * 2.3872524 *
   3 O 1.2473602 * 2.3872518 * 0.0000000 3.1036137 2.2262500 *
   4 O 2.3872524 * 1.2473596 * 3.1036137 0.0000000 3.1036143
   5 O 1.2473595 * 2.3872524 * 2.2262500 * 3.1036143 0.0000000
   6 O 2.3872519 * 1.2473601 * 3.1036112 2.2262500 * 3.1036137

                6 O

   1 C 2.3872519 *
   2 C 1.2473601 *
   3 O 3.1036112
   4 O 2.2262500 *
   5 O 3.1036137
   6 O 0.0000000

  * ... LESS THAN 3.000


          NUCLEAR ENERGY = 210.3871874477
          ELECTRONIC ENERGY = -585.4654274476
          TOTAL ENERGY = -375.0782399999

          ------------------
          MOLECULAR ORBITALS
          ------------------

                      1 2 3 4 5
                  -20.0981 -20.0981 -20.0980 -20.0980 -10.9292
                     A A A A A
    1 C 1 S 0.000000 0.000000 -0.000015 -0.000003 0.704041
    2 C 1 S 0.000000 -0.000002 0.000409 -0.000525 0.018501
    3 C 1 X 0.000000 0.000000 0.000001 0.000048 -0.000360
    4 C 1 Y -0.000013 -0.000097 0.000000 0.000000 0.000000
    5 C 1 Z 0.000010 -0.000097 0.000000 0.000000 0.000000
    6 C 1 S 0.000001 0.000001 -0.000004 0.000676 -0.001602
    7 C 1 X 0.000001 -0.000002 0.000580 -0.000266 -0.001314
    8 C 1 Y -0.000008 0.000211 0.000000 0.000000 0.000000
    9 C 1 Z 0.000015 0.000210 0.000000 0.000000 0.000001
   10 C 1 XX 0.000000 0.000000 -0.000103 0.000170 -0.001392
   11 C 1 YY 0.000000 0.000001 -0.000303 0.000301 -0.001195
   12 C 1 ZZ 0.000000 0.000001 -0.000302 0.000299 -0.001198
   13 C 1 XY -0.000051 -0.000249 -0.000001 0.000001 0.000000
   14 C 1 XZ 0.000043 -0.000250 -0.000001 0.000000 0.000000
   15 C 1 YZ 0.000000 0.000001 -0.000282 0.000302 0.000777
   16 C 2 S 0.000000 0.000000 0.000015 -0.000003 0.704046
   17 C 2 S -0.000002 0.000000 -0.000410 -0.000525 0.018501
   18 C 2 X 0.000000 0.000000 0.000001 -0.000048 0.000360
   19 C 2 Y 0.000097 0.000010 0.000000 0.000000 0.000000
   20 C 2 Z -0.000097 0.000013 0.000000 0.000000 0.000000
   21 C 2 S 0.000001 0.000001 0.000005 0.000676 -0.001602
   22 C 2 X 0.000002 -0.000001 0.000581 0.000265 0.001314
   23 C 2 Y -0.000210 0.000015 0.000000 0.000000 0.000000
   24 C 2 Z 0.000211 0.000008 -0.000001 -0.000001 -0.000001
   25 C 2 XX 0.000001 0.000000 0.000103 0.000170 -0.001392
   26 C 2 YY 0.000001 0.000000 0.000302 0.000299 -0.001198
   27 C 2 ZZ 0.000001 0.000000 0.000303 0.000300 -0.001195
   28 C 2 XY -0.000250 -0.000043 0.000000 0.000000 0.000000
   29 C 2 XZ 0.000249 -0.000051 0.000000 0.000000 0.000000
   30 C 2 YZ -0.000001 0.000000 -0.000283 -0.000301 -0.000777
   31 O 3 S 0.012272 0.701129 0.498548 -0.499075 -0.000215
   32 O 3 S 0.000260 0.014873 0.010519 -0.010535 0.000141
   33 O 3 X 0.000007 0.000385 0.000301 -0.000313 -0.000055
   34 O 3 Y 0.000007 0.000584 0.000394 -0.000399 0.000104
   35 O 3 Z 0.000013 0.000582 0.000392 -0.000398 0.000104
   36 O 3 S 0.000051 0.002894 0.002349 -0.002354 -0.000736
   37 O 3 X -0.000002 -0.000096 -0.000018 -0.000009 0.000072
   38 O 3 Y 0.000003 -0.000086 0.000029 -0.000037 -0.000743
   39 O 3 Z -0.000006 -0.000086 0.000029 -0.000036 -0.000741
   40 O 3 XX -0.000049 -0.002781 -0.001943 0.001925 -0.000002
   41 O 3 YY -0.000052 -0.002724 -0.002022 0.002001 -0.000119
   42 O 3 ZZ -0.000043 -0.002724 -0.002023 0.002002 -0.000118
   43 O 3 XY 0.000004 -0.000006 0.000062 -0.000064 -0.000054
   44 O 3 XZ -0.000004 -0.000006 0.000062 -0.000064 -0.000053
   45 O 3 YZ 0.000002 0.000114 0.000082 -0.000081 -0.000166
   46 O 4 S -0.705102 0.012347 -0.496263 -0.495742 -0.000215
   47 O 4 S -0.014957 0.000262 -0.010470 -0.010465 0.000141
   48 O 4 X 0.000388 -0.000007 0.000300 0.000312 0.000055
   49 O 4 Y -0.000585 0.000013 -0.000391 -0.000395 0.000104
   50 O 4 Z 0.000587 -0.000007 0.000391 0.000396 -0.000104
   51 O 4 S -0.002913 0.000051 -0.002340 -0.002340 -0.000736
   52 O 4 X -0.000096 0.000002 -0.000017 0.000009 -0.000072
   53 O 4 Y 0.000086 -0.000006 -0.000029 -0.000037 -0.000741
   54 O 4 Z -0.000086 -0.000003 0.000030 0.000037 0.000743
   55 O 4 XX 0.002797 -0.000049 0.001934 0.001912 -0.000002
   56 O 4 YY 0.002741 -0.000043 0.002014 0.001989 -0.000118
   57 O 4 ZZ 0.002740 -0.000053 0.002013 0.001988 -0.000119
   58 O 4 XY -0.000005 0.000004 0.000062 0.000064 0.000054
   59 O 4 XZ 0.000006 0.000004 -0.000062 -0.000064 -0.000054
   60 O 4 YZ 0.000114 -0.000002 0.000082 0.000080 0.000166
   61 O 5 S -0.012216 -0.705334 0.495478 -0.496201 -0.000215
   62 O 5 S -0.000259 -0.014962 0.010453 -0.010475 0.000141
   63 O 5 X -0.000007 -0.000387 0.000299 -0.000311 -0.000055
   64 O 5 Y 0.000007 0.000587 -0.000391 0.000397 -0.000104
   65 O 5 Z 0.000013 0.000586 -0.000390 0.000396 -0.000104
   66 O 5 S -0.000050 -0.002914 0.002337 -0.002343 -0.000736
   67 O 5 X 0.000002 0.000096 -0.000017 -0.000009 0.000073
   68 O 5 Y 0.000003 -0.000086 -0.000029 0.000037 0.000743
   69 O 5 Z -0.000006 -0.000086 -0.000029 0.000037 0.000741
   70 O 5 XX 0.000048 0.002798 -0.001931 0.001914 -0.000002
   71 O 5 YY 0.000052 0.002741 -0.002010 0.001990 -0.000119
   72 O 5 ZZ 0.000043 0.002741 -0.002010 0.001990 -0.000118
   73 O 5 XY 0.000004 -0.000006 -0.000062 0.000064 0.000053
   74 O 5 XZ -0.000004 -0.000005 -0.000062 0.000064 0.000053
   75 O 5 YZ -0.000002 -0.000114 0.000082 -0.000080 -0.000166
   76 O 6 S 0.701362 -0.012141 -0.499003 -0.498296 -0.000215
   77 O 6 S 0.014878 -0.000258 -0.010528 -0.010519 0.000141
   78 O 6 X -0.000385 0.000007 0.000301 0.000313 0.000055
   79 O 6 Y -0.000582 0.000013 0.000393 0.000397 -0.000104
   80 O 6 Z 0.000584 -0.000007 -0.000394 -0.000399 0.000104
   81 O 6 S 0.002895 -0.000050 -0.002352 -0.002351 -0.000736
   82 O 6 X 0.000096 -0.000002 -0.000018 0.000009 -0.000073
   83 O 6 Y 0.000086 -0.000006 0.000029 0.000036 0.000741
   84 O 6 Z -0.000087 -0.000003 -0.000029 -0.000037 -0.000743
   85 O 6 XX -0.002782 0.000048 0.001945 0.001922 -0.000002
   86 O 6 YY -0.002725 0.000043 0.002024 0.001998 -0.000118
   87 O 6 ZZ -0.002725 0.000052 0.002024 0.001998 -0.000119
   88 O 6 XY -0.000006 0.000004 -0.000062 -0.000064 -0.000053
   89 O 6 XZ 0.000006 0.000004 0.000062 0.000064 0.000053
   90 O 6 YZ -0.000114 0.000002 0.000083 0.000081 0.000166

                      6 7 8 9 10
                  -10.9287 -0.9935 -0.9587 -0.8711 -0.8711
                     A A A A A
    1 C 1 S -0.704344 0.100840 -0.086781 0.000000 0.000000
    2 C 1 S -0.018665 -0.195044 0.163360 0.000000 0.000000
    3 C 1 X 0.000477 0.038595 -0.093090 -0.000061 -0.000050
    4 C 1 Y 0.000000 0.000001 -0.000002 -0.128353 -0.124168
    5 C 1 Z 0.000000 -0.000018 0.000044 -0.138070 -0.112513
    6 C 1 S 0.007146 -0.044560 0.062898 0.000000 0.000000
    7 C 1 X 0.005059 -0.015234 0.026116 0.000001 0.000005
    8 C 1 Y 0.000000 0.000000 0.000001 0.011439 0.001105
    9 C 1 Z -0.000002 0.000007 -0.000012 0.002413 0.011227
   10 C 1 XX 0.000545 -0.000551 -0.013712 0.000013 0.000014
   11 C 1 YY 0.000754 -0.001352 0.002827 0.000001 0.000001
   12 C 1 ZZ 0.000758 -0.001261 0.002731 -0.000014 -0.000014
   13 C 1 XY 0.000000 -0.000009 0.000009 0.019525 0.014802
   14 C 1 XZ 0.000000 0.000000 0.000008 0.016945 0.017608
   15 C 1 YZ -0.000849 -0.019505 0.020565 -0.000009 -0.000006
   16 C 2 S 0.704340 0.100840 0.086781 0.000000 0.000000
   17 C 2 S 0.018665 -0.195044 -0.163360 0.000000 0.000000
   18 C 2 X 0.000477 -0.038595 -0.093090 -0.000062 0.000065
   19 C 2 Y 0.000000 -0.000001 -0.000002 0.112512 -0.138070
   20 C 2 Z 0.000000 0.000018 0.000044 -0.124169 0.128353
   21 C 2 S -0.007146 -0.044560 -0.062898 0.000000 0.000000
   22 C 2 X 0.005059 0.015234 0.026116 0.000001 -0.000005
   23 C 2 Y 0.000000 0.000000 0.000001 -0.011227 0.002413
   24 C 2 Z -0.000002 -0.000007 -0.000012 0.001105 -0.011439
   25 C 2 XX -0.000545 -0.000551 0.013712 -0.000013 0.000017
   26 C 2 YY -0.000758 -0.001261 -0.002731 0.000001 -0.000001
   27 C 2 ZZ -0.000754 -0.001352 -0.002827 0.000012 -0.000016
   28 C 2 XY 0.000000 0.000009 0.000010 0.017608 -0.016945
   29 C 2 XZ 0.000000 -0.000001 -0.000010 -0.014802 0.019525
   30 C 2 YZ -0.000849 0.019505 0.020565 -0.000009 0.000009
   31 O 3 S 0.000125 0.090850 -0.097192 -0.113600 -0.100930
   32 O 3 S -0.000595 -0.197903 0.211482 0.244170 0.216938
   33 O 3 X -0.000047 -0.029350 0.023523 0.033963 0.030176
   34 O 3 Y -0.000113 -0.043787 0.045510 0.033316 0.027003
   35 O 3 Z -0.000113 -0.043655 0.045377 0.030630 0.029819
   36 O 3 S 0.002303 -0.184746 0.202775 0.256729 0.228095
   37 O 3 X 0.000075 -0.008707 0.005423 0.014803 0.013152
   38 O 3 Y 0.001122 -0.017516 0.018831 0.010885 0.009164
   39 O 3 Z 0.001119 -0.017464 0.018778 0.010345 0.009699
   40 O 3 XX -0.000180 0.000061 -0.000628 0.001110 0.000987
   41 O 3 YY -0.000175 -0.003790 0.004181 0.000411 0.000229
   42 O 3 ZZ -0.000177 -0.003765 0.004152 0.000260 0.000367
   43 O 3 XY 0.000102 -0.003544 0.003158 0.003756 0.002792
   44 O 3 XZ 0.000101 -0.003534 0.003150 0.003203 0.003392
   45 O 3 YZ 0.000362 -0.004670 0.005681 0.002766 0.002458
   46 O 4 S -0.000125 0.090850 0.097193 0.100929 -0.113599
   47 O 4 S 0.000595 -0.197903 -0.211484 -0.216937 0.244169
   48 O 4 X -0.000047 0.029353 0.023526 0.030177 -0.033966
   49 O 4 Y 0.000113 -0.043668 -0.045387 -0.029832 0.030645
   50 O 4 Z -0.000113 0.043772 0.045499 0.026987 -0.033299
   51 O 4 S -0.002303 -0.184747 -0.202777 -0.228094 0.256727
   52 O 4 X 0.000075 0.008708 0.005424 0.013152 -0.014804
   53 O 4 Y -0.001119 -0.017468 -0.018780 -0.009705 0.010351
   54 O 4 Z 0.001122 0.017511 0.018828 0.009157 -0.010877
   55 O 4 XX 0.000180 0.000061 0.000627 -0.000987 0.001111
   56 O 4 YY 0.000177 -0.003768 -0.004155 -0.000369 0.000262
   57 O 4 ZZ 0.000175 -0.003787 -0.004179 -0.000226 0.000408
   58 O 4 XY 0.000101 0.003535 0.003150 0.003394 -0.003205
   59 O 4 XZ -0.000101 -0.003544 -0.003159 -0.002790 0.003755
   60 O 4 YZ 0.000362 0.004670 0.005681 0.002458 -0.002766
   61 O 5 S 0.000125 0.090850 -0.097193 0.113599 0.100929
   62 O 5 S -0.000595 -0.197904 0.211484 -0.244170 -0.216937
   63 O 5 X -0.000047 -0.029312 0.023483 -0.033936 -0.030150
   64 O 5 Y 0.000113 0.043785 -0.045509 0.033314 0.027001
   65 O 5 Z 0.000113 0.043683 -0.045399 0.030662 0.029847
   66 O 5 S 0.002303 -0.184747 0.202777 -0.256728 -0.228094
   67 O 5 X 0.000074 -0.008692 0.005406 -0.014794 -0.013143
   68 O 5 Y -0.001122 0.017515 -0.018831 0.010884 0.009163
   69 O 5 Z -0.001120 0.017473 -0.018783 0.010359 0.009711
   70 O 5 XX -0.000180 0.000066 -0.000632 -0.001105 -0.000982
   71 O 5 YY -0.000175 -0.003789 0.004181 -0.000410 -0.000228
   72 O 5 ZZ -0.000177 -0.003771 0.004157 -0.000265 -0.000372
   73 O 5 XY -0.000101 0.003540 -0.003153 0.003754 0.002790
   74 O 5 XZ -0.000101 0.003530 -0.003145 0.003204 0.003393
   75 O 5 YZ 0.000362 -0.004673 0.005684 -0.002769 -0.002461
   76 O 6 S -0.000125 0.090850 0.097192 -0.100930 0.113600
   77 O 6 S 0.000595 -0.197903 -0.211482 0.216938 -0.244171
   78 O 6 X -0.000047 0.029309 0.023480 -0.030149 0.033933
   79 O 6 Y -0.000113 0.043670 0.045389 -0.029834 0.030647
   80 O 6 Z 0.000113 -0.043800 -0.045521 0.027016 -0.033331
   81 O 6 S -0.002303 -0.184746 -0.202775 0.228095 -0.256729
   82 O 6 X 0.000074 0.008690 0.005405 -0.013143 0.014793
   83 O 6 Y 0.001119 0.017469 0.018781 -0.009706 0.010352
   84 O 6 Z -0.001123 -0.017519 -0.018833 0.009170 -0.010891
   85 O 6 XX 0.000180 0.000067 0.000633 0.000982 -0.001104
   86 O 6 YY 0.000177 -0.003768 -0.004155 0.000370 -0.000262
   87 O 6 ZZ 0.000175 -0.003792 -0.004184 0.000231 -0.000414
   88 O 6 XY -0.000101 -0.003530 -0.003145 0.003392 -0.003202
   89 O 6 XZ 0.000101 0.003539 0.003153 -0.002791 0.003755
   90 O 6 YZ 0.000362 0.004673 0.005684 -0.002461 0.002769

                     11 12 13 14 15
                   -0.4362 -0.2806 -0.2464 -0.2123 -0.2123
                     A A A A A
    1 C 1 S -0.099617 -0.086961 0.038824 0.000000 0.000000
    2 C 1 S 0.222024 0.185042 -0.098521 0.000000 0.000000
    3 C 1 X 0.244675 -0.112734 0.232826 0.000106 0.000039
    4 C 1 Y 0.000007 -0.000003 0.000006 0.096154 0.230316
    5 C 1 Z -0.000116 0.000053 -0.000110 0.230204 0.095189
    6 C 1 S 0.142163 0.170982 0.018985 0.000000 -0.000001
    7 C 1 X 0.075072 0.055058 0.041171 0.000023 -0.000017
    8 C 1 Y 0.000002 0.000002 0.000001 -0.032706 0.046067
    9 C 1 Z -0.000035 -0.000026 -0.000019 0.046105 -0.032899
   10 C 1 XX 0.018621 -0.007873 0.001353 -0.000003 -0.000003
   11 C 1 YY -0.007644 -0.004661 0.002937 0.000000 0.000000
   12 C 1 ZZ -0.007639 -0.004687 0.002949 0.000003 0.000003
   13 C 1 XY 0.000000 0.000003 -0.000001 -0.004260 -0.003723
   14 C 1 XZ -0.000014 0.000002 0.000001 -0.003718 -0.004245
   15 C 1 YZ -0.001171 0.005674 -0.002654 0.000002 0.000002
   16 C 2 S -0.099617 0.086961 0.038824 0.000000 0.000000
   17 C 2 S 0.222024 -0.185042 -0.098521 0.000000 0.000000
   18 C 2 X -0.244675 -0.112734 -0.232826 0.000112 -0.000052
   19 C 2 Y -0.000007 -0.000003 -0.000006 -0.095189 0.230204
   20 C 2 Z 0.000116 0.000053 0.000110 0.230316 -0.096154
   21 C 2 S 0.142163 -0.170982 0.018985 0.000000 0.000001
   22 C 2 X -0.075072 0.055058 -0.041171 0.000021 0.000014
   23 C 2 Y -0.000002 0.000002 -0.000001 0.032899 0.046105
   24 C 2 Z 0.000036 -0.000026 0.000020 0.046067 0.032706
   25 C 2 XX 0.018621 0.007873 0.001353 0.000003 -0.000004
   26 C 2 YY -0.007639 0.004687 0.002949 0.000000 0.000000
   27 C 2 ZZ -0.007644 0.004661 0.002937 -0.000003 0.000004
   28 C 2 XY 0.000001 0.000003 0.000001 -0.004245 0.003718
   29 C 2 XZ -0.000014 -0.000002 0.000001 0.003723 -0.004260
   30 C 2 YZ 0.001171 0.005674 0.002654 0.000002 -0.000002
   31 O 3 S 0.054345 0.055070 -0.037551 -0.036299 -0.036244
   32 O 3 S -0.120618 -0.117625 0.078986 0.077857 0.077740
   33 O 3 X 0.105498 0.055532 0.042124 -0.169118 -0.168922
   34 O 3 Y 0.027661 0.159900 -0.169452 -0.177661 -0.058522
   35 O 3 Z 0.027534 0.159444 -0.169020 -0.058230 -0.177332
   36 O 3 S -0.167634 -0.212815 0.146300 0.152579 0.152349
   37 O 3 X 0.057902 0.025976 0.032709 -0.118356 -0.118219
   38 O 3 Y 0.022037 0.106746 -0.116025 -0.117787 -0.036124
   39 O 3 Z 0.021949 0.106447 -0.115731 -0.035927 -0.117576
   40 O 3 XX 0.004539 -0.001889 0.005645 -0.005643 -0.005639
   41 O 3 YY -0.000094 0.008401 -0.009361 -0.008159 0.001776
   42 O 3 ZZ -0.000103 0.008344 -0.009305 0.001797 -0.008123
   43 O 3 XY 0.005351 0.005269 -0.002074 -0.010642 -0.005681
   44 O 3 XZ 0.005333 0.005255 -0.002071 -0.005662 -0.010616
   45 O 3 YZ 0.000977 0.011189 -0.011624 -0.006220 -0.006243
   46 O 4 S 0.054345 -0.055070 -0.037551 0.036244 -0.036299
   47 O 4 S -0.120618 0.117625 0.078986 -0.077739 0.077857
   48 O 4 X -0.105500 0.055543 -0.042113 -0.168874 0.169182
   49 O 4 Y 0.027581 -0.159469 -0.169002 0.177406 -0.058304
   50 O 4 Z -0.027608 0.159872 0.169475 -0.058437 0.177576
   51 O 4 S -0.167634 0.212816 0.146300 -0.152348 0.152578
   52 O 4 X -0.057903 0.025982 -0.032702 -0.118185 0.118400
   53 O 4 Y 0.021975 -0.106459 -0.115717 0.117628 -0.035979
   54 O 4 Z -0.022008 0.106733 0.116043 -0.036064 0.117727
   55 O 4 XX 0.004540 0.001889 0.005644 0.005636 -0.005648
   56 O 4 YY -0.000099 -0.008348 -0.009307 0.008131 0.001793
   57 O 4 ZZ -0.000099 -0.008396 -0.009359 -0.001781 -0.008149
   58 O 4 XY -0.005336 0.005255 0.002069 -0.010618 0.005668
   59 O 4 XZ 0.005348 -0.005270 -0.002077 0.005674 -0.010640
   60 O 4 YZ -0.000976 0.011189 0.011624 -0.006241 0.006221
   61 O 5 S 0.054345 0.055070 -0.037551 0.036299 0.036244
   62 O 5 S -0.120618 -0.117625 0.078986 -0.077857 -0.077739
   63 O 5 X 0.105474 0.055392 0.042274 0.169074 0.168759
   64 O 5 Y -0.027655 -0.159897 0.169456 -0.177651 -0.058512
   65 O 5 Z -0.027633 -0.159497 0.168981 -0.058389 -0.177491
   66 O 5 S -0.167634 -0.212816 0.146300 -0.152578 -0.152348
   67 O 5 X 0.057882 0.025882 0.032811 0.118329 0.118110
   68 O 5 Y -0.022034 -0.106745 0.116028 -0.117779 -0.036116
   69 O 5 Z -0.022004 -0.106472 0.115701 -0.036038 -0.117687
   70 O 5 XX 0.004531 -0.001897 0.005648 0.005635 0.005622
   71 O 5 YY -0.000095 0.008400 -0.009361 0.008158 -0.001777
   72 O 5 ZZ -0.000094 0.008353 -0.009309 -0.001788 0.008141
   73 O 5 XY -0.005350 -0.005259 0.002064 -0.010636 -0.005675
   74 O 5 XZ -0.005338 -0.005244 0.002056 -0.005670 -0.010614
   75 O 5 YZ 0.000981 0.011194 -0.011626 0.006229 0.006248
   76 O 6 S 0.054345 -0.055070 -0.037551 -0.036244 0.036299
   77 O 6 S -0.120618 0.117625 0.078986 0.077740 -0.077857
   78 O 6 X -0.105472 0.055381 -0.042285 0.168807 -0.169009
   79 O 6 Y -0.027587 0.159472 0.168999 0.177416 -0.058315
   80 O 6 Z 0.027708 -0.159925 -0.169434 -0.058598 0.177737
   81 O 6 S -0.167634 0.212815 0.146300 0.152349 -0.152579
   82 O 6 X -0.057881 0.025875 -0.032819 0.118144 -0.118286
   83 O 6 Y -0.021978 0.106460 0.115715 0.117635 -0.035986
   84 O 6 Z 0.022063 -0.106757 -0.116011 -0.036177 0.117839
   85 O 6 XX 0.004530 0.001898 0.005648 -0.005625 0.005630
   86 O 6 YY -0.000099 -0.008349 -0.009307 -0.008133 -0.001793
   87 O 6 ZZ -0.000090 -0.008405 -0.009363 0.001772 0.008167
   88 O 6 XY 0.005336 -0.005244 -0.002057 -0.010612 0.005663
   89 O 6 XZ -0.005353 0.005258 0.002060 0.005682 -0.010637
   90 O 6 YZ -0.000982 0.011194 0.011626 0.006251 -0.006227

                     16 17 18 19 20
                   -0.1523 -0.1523 -0.0973 -0.0143 -0.0143
                     A A A A A
    1 C 1 S 0.000000 0.000000 -0.032053 0.000000 0.000000
    2 C 1 S 0.000000 0.000000 0.073484 0.000000 0.000000
    3 C 1 X -0.000104 -0.000032 0.078490 -0.000021 0.000005
    4 C 1 Y 0.069624 0.210212 0.000002 -0.010820 0.045388
    5 C 1 Z -0.214896 -0.054756 -0.000038 -0.045001 0.012105
    6 C 1 S 0.000000 0.000000 0.036338 0.000000 0.000000
    7 C 1 X -0.000041 -0.000038 0.126862 0.000020 -0.000021
    8 C 1 Y 0.081415 0.075249 0.000004 0.046300 -0.045969
    9 C 1 Z -0.081175 -0.075944 -0.000060 0.044383 -0.047584
   10 C 1 XX 0.000016 0.000000 -0.027931 0.000018 -0.000013
   11 C 1 YY 0.000000 -0.000001 0.012349 0.000001 -0.000001
   12 C 1 ZZ -0.000016 0.000001 0.012263 -0.000019 0.000014
   13 C 1 XY -0.000515 -0.019275 0.000007 0.016320 -0.023428
   14 C 1 XZ 0.019263 -0.000833 0.000021 0.022866 -0.016978
   15 C 1 YZ 0.000001 0.000009 0.018499 -0.000007 0.000011
   16 C 2 S 0.000000 0.000000 0.032053 0.000000 0.000000
   17 C 2 S 0.000000 0.000000 -0.073484 0.000000 0.000000
   18 C 2 X 0.000098 -0.000027 0.078490 -0.000022 -0.000006
   19 C 2 Y 0.054756 -0.214896 0.000002 0.012105 0.045001
   20 C 2 Z 0.210212 -0.069624 -0.000037 -0.045388 -0.010820
   21 C 2 S 0.000000 0.000000 -0.036338 0.000000 0.000000
   22 C 2 X 0.000033 -0.000036 0.126862 0.000023 0.000024
   23 C 2 Y 0.075944 -0.081175 0.000004 -0.047584 -0.044383
   24 C 2 Z 0.075249 -0.081415 -0.000060 0.045969 0.046300
   25 C 2 XX 0.000016 0.000001 0.027930 -0.000020 -0.000015
   26 C 2 YY 0.000000 -0.000001 -0.012263 0.000001 0.000001
   27 C 2 ZZ -0.000016 0.000000 -0.012349 0.000019 0.000013
   28 C 2 XY -0.000833 -0.019263 0.000010 0.016978 0.022866
   29 C 2 XZ 0.019275 -0.000515 -0.000023 -0.023428 -0.016320
   30 C 2 YZ 0.000001 0.000009 0.018499 -0.000009 -0.000011
   31 O 3 S 0.009283 -0.009982 0.000106 -0.002363 0.002438
   32 O 3 S -0.017770 0.019109 -0.008084 0.001780 -0.001836
   33 O 3 X 0.044550 -0.048073 0.289000 -0.233621 0.240967
   34 O 3 Y 0.237850 0.074047 -0.053569 0.184708 -0.119254
   35 O 3 Z -0.091764 -0.232027 -0.053571 0.113077 -0.188130
   36 O 3 S -0.046378 0.049873 0.039728 0.035417 -0.036536
   37 O 3 X 0.030979 -0.033436 0.222498 -0.185352 0.191177
   38 O 3 Y 0.171971 0.056834 -0.025770 0.156715 -0.099870
   39 O 3 Z -0.069635 -0.167531 -0.025813 0.094624 -0.159575
   40 O 3 XX 0.000985 -0.001069 0.004826 -0.010474 0.010804
   41 O 3 YY 0.015920 0.009243 -0.004914 0.007262 -0.001743
   42 O 3 ZZ -0.010388 -0.015183 -0.004913 0.001488 -0.007283
   43 O 3 XY 0.008491 0.001540 0.006948 -0.001962 0.003302
   44 O 3 XZ -0.002183 -0.008367 0.006925 -0.003231 0.002048
   45 O 3 YZ 0.003503 -0.003854 -0.001690 0.006600 -0.006827
   46 O 4 S 0.009982 0.009283 -0.000106 0.002438 0.002363
   47 O 4 S -0.019109 -0.017770 0.008084 -0.001836 -0.001780
   48 O 4 X -0.047934 -0.044710 0.288997 -0.240989 -0.233577
   49 O 4 Y 0.232048 -0.091746 0.053444 -0.188025 -0.112970
   50 O 4 Z 0.074071 -0.237827 -0.053716 0.119373 0.184827
   51 O 4 S -0.049873 -0.046377 -0.039728 -0.036536 -0.035418
   52 O 4 X -0.033333 -0.031097 0.222497 -0.191197 -0.185315
   53 O 4 Y 0.167546 -0.069622 0.025715 -0.159492 -0.094539
   54 O 4 Z 0.056851 -0.171956 -0.025883 0.099965 0.156810
   55 O 4 XX 0.001061 0.000995 -0.004827 0.010806 0.010474
   56 O 4 YY 0.015189 -0.010390 0.004907 -0.007281 -0.001486
   57 O 4 ZZ -0.009242 0.015913 0.004920 -0.001745 -0.007264
   58 O 4 XY -0.008362 0.002176 0.006929 -0.002053 -0.003234
   59 O 4 XZ -0.001548 0.008498 -0.006943 0.003298 0.001954
   60 O 4 YZ -0.003849 -0.003508 -0.001690 0.006827 0.006601
   61 O 5 S -0.009283 0.009982 0.000106 0.002363 -0.002438
   62 O 5 S 0.017770 -0.019109 -0.008084 -0.001780 0.001836
   63 O 5 X -0.044651 0.047850 0.289048 0.233717 -0.241136
   64 O 5 Y 0.237847 0.074050 0.053588 0.184725 -0.119267
   65 O 5 Z -0.091723 -0.232072 0.053299 0.112852 -0.187903
   66 O 5 S 0.046378 -0.049873 0.039728 -0.035417 0.036537
   67 O 5 X -0.031055 0.033274 0.222521 0.185432 -0.191321
   68 O 5 Y 0.171969 0.056837 0.025784 0.156729 -0.099881
   69 O 5 Z -0.069607 -0.167563 0.025604 0.094445 -0.159395
   70 O 5 XX -0.000990 0.001055 0.004815 0.010469 -0.010801
   71 O 5 YY -0.015919 -0.009243 -0.004915 -0.007262 0.001743
   72 O 5 ZZ 0.010392 0.015197 -0.004901 -0.001483 0.007279
   73 O 5 XY 0.008489 0.001545 -0.006949 -0.001967 0.003308
   74 O 5 XZ -0.002171 -0.008352 -0.006935 -0.003244 0.002067
   75 O 5 YZ -0.003512 0.003852 -0.001683 -0.006599 0.006824
   76 O 6 S -0.009982 -0.009283 -0.000106 -0.002438 -0.002363
   77 O 6 S 0.019109 0.017770 0.008084 0.001836 0.001780
   78 O 6 X 0.047990 0.044490 0.289051 0.241113 0.233760
   79 O 6 Y 0.232051 -0.091743 -0.053426 -0.188008 -0.112958
   80 O 6 Z 0.074025 -0.237869 0.053441 0.119148 0.184605
   81 O 6 S 0.049873 0.046378 -0.039728 0.036536 0.035417
   82 O 6 X 0.033377 0.030938 0.222523 0.191301 0.185470
   83 O 6 Y 0.167548 -0.069620 -0.025701 -0.159478 -0.094529
   84 O 6 Z 0.056819 -0.171985 0.025671 0.099787 0.156634
   85 O 6 XX -0.001063 -0.000981 -0.004815 -0.010800 -0.010470
   86 O 6 YY -0.015190 0.010390 0.004907 0.007281 0.001485
   87 O 6 ZZ 0.009244 -0.015927 0.004909 0.001740 0.007260
   88 O 6 XY -0.008357 0.002178 -0.006931 -0.002061 -0.003241
   89 O 6 XZ -0.001537 0.008481 0.006954 0.003312 0.001974
   90 O 6 YZ 0.003857 0.003507 -0.001683 -0.006825 -0.006598

                     21 22 23 24 25
                   -0.0097 0.0042 0.0454 0.6503 0.6503
                     A A A A A
    1 C 1 S 0.000000 0.000000 0.026979 0.000000 0.000000
    2 C 1 S 0.000000 0.000000 -0.067009 0.000000 0.000000
    3 C 1 X 0.000000 0.000000 -0.251799 -0.000118 0.000129
    4 C 1 Y 0.000000 0.000000 -0.000007 0.261152 -0.231213
    5 C 1 Z 0.000000 0.000000 0.000119 -0.233015 0.260794
    6 C 1 S 0.000000 0.000000 -0.233269 -0.000006 0.000003
    7 C 1 X 0.000000 0.000000 -0.037355 -0.000093 0.000237
    8 C 1 Y 0.000001 0.000000 -0.000001 0.493787 -0.160673
    9 C 1 Z 0.000001 0.000000 0.000017 -0.164079 0.493537
   10 C 1 XX 0.000000 0.000000 -0.048330 0.000001 0.000020
   11 C 1 YY -0.031855 -0.029610 0.016578 0.000001 0.000000
   12 C 1 ZZ 0.031855 0.029610 0.016483 -0.000002 -0.000020
   13 C 1 XY 0.000001 0.000001 0.000008 0.024584 0.002251
   14 C 1 XZ 0.000018 0.000016 0.000035 0.002081 0.024587
   15 C 1 YZ 0.000099 0.000092 0.020513 -0.000012 0.000000
   16 C 2 S 0.000000 0.000000 0.026979 0.000000 0.000000
   17 C 2 S 0.000000 0.000000 -0.067009 0.000000 0.000000
   18 C 2 X 0.000000 0.000000 0.251799 0.000102 0.000118
   19 C 2 Y 0.000000 0.000000 0.000007 0.260795 0.233015
   20 C 2 Z 0.000000 0.000000 -0.000120 0.231213 0.261152
   21 C 2 S 0.000000 0.000000 -0.233269 0.000006 0.000003
   22 C 2 X 0.000000 0.000000 0.037355 0.000061 0.000230
   23 C 2 Y -0.000001 0.000000 0.000001 0.493537 0.164081
   24 C 2 Z 0.000001 0.000000 -0.000018 0.160672 0.493787
   25 C 2 XX 0.000000 0.000000 -0.048330 0.000003 -0.000020
   26 C 2 YY -0.031855 0.029610 0.016483 -0.000001 0.000000
   27 C 2 ZZ 0.031855 -0.029610 0.016578 -0.000002 0.000020
   28 C 2 XY 0.000001 -0.000001 -0.000012 -0.024587 0.002081
   29 C 2 XZ 0.000017 -0.000016 0.000036 0.002251 -0.024584
   30 C 2 YZ 0.000099 -0.000092 -0.020513 0.000012 -0.000002
   31 O 3 S 0.000000 0.000000 -0.007435 -0.014134 -0.014193
   32 O 3 S 0.000000 0.000000 0.014801 0.025398 0.025505
   33 O 3 X -0.000109 -0.000109 0.289364 0.074786 0.074961
   34 O 3 Y 0.213078 0.218193 0.001345 -0.139914 0.140717
   35 O 3 Z -0.213647 -0.218779 0.001197 0.141645 -0.139733
   36 O 3 S 0.000001 0.000000 0.060509 0.181720 0.182486
   37 O 3 X -0.000098 -0.000096 0.265514 0.111747 0.112012
   38 O 3 Y 0.192519 0.191263 0.008592 -0.175338 0.235296
   39 O 3 Z -0.193033 -0.191777 0.008437 0.236450 -0.175031
   40 O 3 XX -0.000006 -0.000005 0.001262 -0.004473 -0.004484
   41 O 3 YY 0.011884 0.012082 0.000972 0.006994 -0.006746
   42 O 3 ZZ -0.011878 -0.012078 0.000951 -0.006776 0.006957
   43 O 3 XY 0.006337 0.005326 0.006280 0.007548 -0.001923
   44 O 3 XZ -0.006361 -0.005347 0.006262 -0.001976 0.007551
   45 O 3 YZ -0.000040 -0.000040 0.003316 0.000388 0.000437
   46 O 4 S 0.000000 0.000000 -0.007435 -0.014193 0.014134
   47 O 4 S 0.000000 0.000000 0.014801 0.025505 -0.025398
   48 O 4 X 0.000093 -0.000098 -0.289364 -0.075093 0.074652
   49 O 4 Y 0.213646 -0.218778 0.001325 -0.139701 -0.141678
   50 O 4 Z 0.213077 -0.218192 -0.001199 -0.140679 -0.139951
   51 O 4 S -0.000001 0.000000 0.060510 0.182486 -0.181719
   52 O 4 X 0.000084 -0.000086 -0.265515 -0.112208 0.111553
   53 O 4 Y 0.193032 -0.191776 0.008554 -0.174982 -0.236499
   54 O 4 Z 0.192518 -0.191263 -0.008459 -0.235239 -0.175394
   55 O 4 XX -0.000005 0.000004 0.001263 -0.004492 0.004465
   56 O 4 YY 0.011883 -0.012082 0.000956 0.006963 0.006777
   57 O 4 ZZ -0.011878 0.012078 0.000967 -0.006744 -0.006987
   58 O 4 XY -0.006355 0.005341 -0.006264 -0.007545 -0.001975
   59 O 4 XZ -0.006344 0.005333 0.006279 -0.001924 -0.007554
   60 O 4 YZ -0.000034 0.000035 -0.003315 -0.000432 0.000392
   61 O 5 S 0.000000 0.000000 -0.007435 0.014133 0.014193
   62 O 5 S 0.000000 0.000000 0.014801 -0.025398 -0.025506
   63 O 5 X 0.000109 0.000109 0.289363 -0.074643 -0.075101
   64 O 5 Y -0.213074 -0.218193 -0.001328 -0.139918 0.140713
   65 O 5 Z 0.213649 0.218778 -0.001470 0.141715 -0.139663
   66 O 5 S -0.000001 0.000000 0.060510 -0.181717 -0.182488
   67 O 5 X 0.000098 0.000096 0.265507 -0.111512 -0.112191
   68 O 5 Y -0.192516 -0.191263 -0.008577 -0.175346 0.235290
   69 O 5 Z 0.193035 0.191776 -0.008687 0.236554 -0.174925
   70 O 5 XX 0.000006 0.000005 0.001253 0.004469 0.004497
   71 O 5 YY 0.011883 0.012082 0.000972 -0.006993 0.006746
   72 O 5 ZZ -0.011888 -0.012086 0.000962 0.006779 -0.006969
   73 O 5 XY -0.006338 -0.005326 -0.006277 0.007548 -0.001923
   74 O 5 XZ 0.006348 0.005334 -0.006262 -0.001974 0.007539
   75 O 5 YZ -0.000034 -0.000035 0.003321 -0.000395 -0.000434
   76 O 6 S 0.000000 0.000000 -0.007435 0.014193 -0.014133
   77 O 6 S 0.000000 0.000000 0.014801 -0.025505 0.025398
   78 O 6 X -0.000093 0.000098 -0.289363 0.074968 -0.074777
   79 O 6 Y -0.213650 0.218779 -0.001341 -0.139696 -0.141682
   80 O 6 Z -0.213075 0.218193 0.001474 -0.140751 -0.139880
   81 O 6 S 0.000001 0.000000 0.060509 -0.182489 0.181718
   82 O 6 X -0.000084 0.000086 -0.265506 0.111996 -0.111706
   83 O 6 Y -0.193036 0.191777 -0.008569 -0.174974 -0.236505
   84 O 6 Z -0.192516 0.191263 0.008711 -0.235347 -0.175289
   85 O 6 XX 0.000005 -0.000004 0.001252 0.004489 -0.004478
   86 O 6 YY 0.011884 -0.012082 0.000957 -0.006963 -0.006777
   87 O 6 ZZ -0.011888 0.012086 0.000977 0.006747 0.007000
   88 O 6 XY 0.006354 -0.005340 0.006260 -0.007544 -0.001975
   89 O 6 XZ 0.006331 -0.005319 -0.006279 -0.001922 -0.007542
   90 O 6 YZ -0.000040 0.000040 -0.003322 0.000439 -0.000390

                     26 27 28 29 30
                    0.8357 0.8718 0.9772 1.0033 1.0033
                     A A A A A
    1 C 1 S -0.121203 -0.042188 0.080617 0.000000 0.000000
    2 C 1 S 0.019773 -0.233844 -0.097669 -0.000002 -0.000001
    3 C 1 X 0.172241 -0.193583 -0.272271 -0.000047 -0.000095
    4 C 1 Y 0.000006 -0.000005 -0.000008 0.206578 -0.062751
    5 C 1 Z -0.000082 0.000091 0.000130 -0.084345 -0.198808
    6 C 1 S 2.881346 2.395571 -1.632780 0.000002 -0.000007
    7 C 1 X -0.113277 -1.151160 -2.845548 0.000124 -0.001213
    8 C 1 Y 0.000000 -0.000032 -0.000070 1.779143 -1.996964
    9 C 1 Z 0.000055 0.000543 0.001369 0.393685 -2.639363
   10 C 1 XX -0.019641 -0.032480 0.018001 0.000006 0.000027
   11 C 1 YY 0.020344 0.004123 0.008474 -0.000002 0.000001
   12 C 1 ZZ 0.020334 0.004033 0.008348 -0.000005 -0.000028
   13 C 1 XY 0.000000 0.000008 0.000013 -0.029889 0.017187
   14 C 1 XZ 0.000022 0.000019 -0.000006 0.005968 0.033926
   15 C 1 YZ 0.002261 0.019221 0.027334 0.000014 -0.000007
   16 C 2 S 0.121203 -0.042188 -0.080617 0.000000 -0.000001
   17 C 2 S -0.019773 -0.233844 0.097669 0.000000 0.000002
   18 C 2 X 0.172241 0.193583 -0.272271 0.000035 0.000092
   19 C 2 Y 0.000006 0.000005 -0.000008 -0.198808 0.084345
   20 C 2 Z -0.000081 -0.000092 0.000127 0.062752 0.206578
   21 C 2 S -2.881346 2.395571 1.632780 0.000006 0.000005
   22 C 2 X -0.113277 1.151160 -2.845548 0.001016 0.000830
   23 C 2 Y 0.000000 0.000033 -0.000070 -2.639359 -0.393685
   24 C 2 Z 0.000052 -0.000547 0.001324 1.996966 1.779146
   25 C 2 XX 0.019641 -0.032480 -0.018001 0.000016 0.000024
   26 C 2 YY -0.020334 0.004033 -0.008348 -0.000002 0.000000
   27 C 2 ZZ -0.020344 0.004123 -0.008474 -0.000014 -0.000025
   28 C 2 XY 0.000002 -0.000010 0.000013 -0.033926 0.005968
   29 C 2 XZ -0.000022 0.000021 0.000004 0.017187 0.029889
   30 C 2 YZ 0.002261 -0.019221 0.027334 0.000017 -0.000002
   31 O 3 S 0.056594 0.060729 0.028255 -0.036599 0.078013
   32 O 3 S -0.033198 -0.087987 -0.054681 0.026014 -0.055451
   33 O 3 X -0.020468 0.015736 0.128672 0.032806 -0.069875
   34 O 3 Y -0.079654 -0.047750 -0.014297 -0.047130 0.002269
   35 O 3 Z -0.079430 -0.047630 -0.014324 0.028491 0.037723
   36 O 3 S -1.033443 -1.115007 -0.579893 0.944276 -2.012796
   37 O 3 X -0.242930 -0.009539 0.342277 0.306764 -0.653656
   38 O 3 Y -0.394297 -0.479141 -0.296440 0.020608 -0.489754
   39 O 3 Z -0.393120 -0.477854 -0.295821 0.363247 -0.327274
   40 O 3 XX 0.017103 0.010141 0.006004 -0.007962 0.017005
   41 O 3 YY 0.018504 -0.005623 -0.014863 0.009676 0.020615
   42 O 3 ZZ 0.018678 -0.005438 -0.014760 -0.022117 0.005871
   43 O 3 XY -0.007272 -0.017371 -0.016480 -0.005401 -0.025955
   44 O 3 XZ -0.007234 -0.017316 -0.016439 0.023412 -0.012362
   45 O 3 YZ -0.036100 -0.036531 -0.019071 0.012464 -0.026678
   46 O 4 S -0.056595 0.060729 -0.028256 0.078013 0.036599
   47 O 4 S 0.033198 -0.087986 0.054681 -0.055450 -0.026013
   48 O 4 X -0.020473 -0.015734 0.128670 0.069893 0.032770
   49 O 4 Y 0.079439 -0.047622 0.014267 0.037693 -0.028505
   50 O 4 Z -0.079644 0.047758 -0.014361 -0.002306 -0.047147
   51 O 4 S 1.033448 -1.115008 0.579926 -2.012788 -0.944275
   52 O 4 X -0.242956 0.009567 0.342249 0.653761 0.306615
   53 O 4 Y 0.393228 -0.477858 0.295676 -0.327558 -0.363382
   54 O 4 Z -0.394176 0.479137 -0.296619 0.489421 0.020452
   55 O 4 XX -0.017102 0.010139 -0.006003 0.016992 0.007985
   56 O 4 YY -0.018672 -0.005451 0.014772 0.005862 0.022099
   57 O 4 ZZ -0.018510 -0.005608 0.014848 0.020638 -0.009680
   58 O 4 XY -0.007253 0.017326 -0.016438 0.012369 0.023426
   59 O 4 XZ 0.007256 -0.017364 0.016484 -0.025941 0.005396
   60 O 4 YZ -0.036099 0.036530 -0.019071 0.026683 0.012450
   61 O 5 S 0.056595 0.060729 0.028256 0.036599 -0.078013
   62 O 5 S -0.033198 -0.087986 -0.054681 -0.026014 0.055450
   63 O 5 X -0.020398 0.015779 0.128684 -0.032775 0.069914
   64 O 5 Y 0.079652 0.047750 0.014305 -0.047132 0.002274
   65 O 5 Z 0.079450 0.047615 0.014201 0.028522 0.037659
   66 O 5 S -1.033449 -1.115009 -0.579926 -0.944285 2.012783
   67 O 5 X -0.242584 -0.009115 0.342529 -0.306420 0.653380
   68 O 5 Y 0.394283 0.479141 0.296470 0.020594 -0.489710
   69 O 5 Z 0.393350 0.477863 0.295501 0.363540 -0.327882
   70 O 5 XX 0.017114 0.010167 0.006030 0.008001 -0.017023
   71 O 5 YY 0.018505 -0.005621 -0.014861 -0.009676 -0.020618
   72 O 5 ZZ 0.018666 -0.005466 -0.014787 0.022078 -0.005851
   73 O 5 XY 0.007238 0.017338 0.016464 -0.005411 -0.025930
   74 O 5 XZ 0.007238 0.017301 0.016417 0.023429 -0.012351
   75 O 5 YZ -0.036106 -0.036547 -0.019086 -0.012458 0.026701
   76 O 6 S -0.056594 0.060729 -0.028255 -0.078013 -0.036599
   77 O 6 S 0.033198 -0.087986 0.054681 0.055450 0.026014
   78 O 6 X -0.020393 -0.015782 0.128686 -0.069896 -0.032810
   79 O 6 Y -0.079441 0.047622 -0.014259 0.037689 -0.028508
   80 O 6 Z 0.079663 -0.047742 0.014241 -0.002238 -0.047115
   81 O 6 S 1.033443 -1.115008 0.579893 2.012790 0.944291
   82 O 6 X -0.242557 0.009086 0.342557 -0.653275 -0.306569
   83 O 6 Y -0.393241 0.477858 -0.295646 -0.327597 -0.363406
   84 O 6 Z 0.394405 -0.479146 0.296291 0.490044 0.020751
   85 O 6 XX -0.017115 0.010169 -0.006031 -0.017036 -0.007979
   86 O 6 YY -0.018672 -0.005453 0.014774 -0.005861 -0.022096
   87 O 6 ZZ -0.018498 -0.005636 0.014875 -0.020595 0.009672
   88 O 6 XY 0.007219 -0.017290 0.016418 0.012343 0.023415
   89 O 6 XZ -0.007255 0.017345 -0.016460 -0.025944 0.005416
   90 O 6 YZ -0.036107 0.036548 -0.019087 -0.026696 -0.012472

                     31 32 33
                    1.2026 1.2026 1.2288
                     A A A
    1 C 1 S 0.000000 0.000000 0.039593
    2 C 1 S 0.000000 -0.000001 0.034447
    3 C 1 X -0.000198 -0.000289 0.762223
    4 C 1 Y 0.598884 0.371900 0.000019
    5 C 1 Z -0.392914 -0.587385 -0.000357
    6 C 1 S -0.000011 -0.000001 -2.149382
    7 C 1 X 0.000613 0.000168 -1.747364
    8 C 1 Y -0.309811 -1.285792 -0.000052
    9 C 1 Z 1.296081 0.270996 0.000814
   10 C 1 XX 0.000014 -0.000024 -0.081243
   11 C 1 YY 0.000002 -0.000001 0.042714
   12 C 1 ZZ -0.000016 0.000024 0.042428
   13 C 1 XY 0.029391 -0.021171 0.000025
   14 C 1 XZ 0.020119 -0.030012 0.000066
   15 C 1 YZ -0.000013 0.000009 0.061538
   16 C 2 S 0.000000 0.000000 -0.039593
   17 C 2 S 0.000000 -0.000001 -0.034447
   18 C 2 X 0.000164 -0.000272 0.762223
   19 C 2 Y 0.587386 -0.392914 0.000019
   20 C 2 Z 0.371899 -0.598883 -0.000364
   21 C 2 S 0.000011 -0.000002 2.149382
   22 C 2 X -0.000610 0.000107 -1.747364
   23 C 2 Y -0.270996 1.296081 -0.000051
   24 C 2 Z -1.285792 0.309811 0.000840
   25 C 2 XX 0.000020 0.000025 0.081243
   26 C 2 YY -0.000002 -0.000001 -0.042428
   27 C 2 ZZ -0.000018 -0.000024 -0.042714
   28 C 2 XY -0.030012 -0.020119 0.000033
   29 C 2 XZ 0.021171 0.029391 -0.000070
   30 C 2 YZ 0.000015 0.000011 0.061538
   31 O 3 S -0.013131 0.013568 -0.017140
   32 O 3 S -0.046296 0.047838 -0.019219
   33 O 3 X -0.049204 0.050776 0.019640
   34 O 3 Y 0.100182 0.026229 0.079409
   35 O 3 Z -0.029738 -0.099365 0.079187
   36 O 3 S 0.478804 -0.494742 0.185540
   37 O 3 X 0.135545 -0.140153 0.233934
   38 O 3 Y 0.179300 0.007873 0.109166
   39 O 3 Z -0.014285 -0.178897 0.108758
   40 O 3 XX -0.012073 0.012441 0.047541
   41 O 3 YY 0.005905 0.062949 -0.061350
   42 O 3 ZZ -0.063051 -0.003866 -0.061102
   43 O 3 XY 0.009384 0.030126 0.000679
   44 O 3 XZ -0.030468 -0.008487 0.000641
   45 O 3 YZ -0.007001 0.007000 -0.053407
   46 O 4 S -0.013568 -0.013131 0.017141
   47 O 4 S -0.047838 -0.046297 0.019219
   48 O 4 X 0.050834 0.049141 0.019644
   49 O 4 Y 0.099342 -0.029761 -0.079196
   50 O 4 Z 0.026204 -0.100206 0.079399
   51 O 4 S 0.494743 0.478805 -0.185550
   52 O 4 X -0.140070 -0.135641 0.233944
   53 O 4 Y 0.178958 -0.014226 -0.108864
   54 O 4 Z 0.007944 -0.179232 0.109051
   55 O 4 XX -0.012474 -0.012042 -0.047541
   56 O 4 YY 0.003873 -0.063074 0.061102
   57 O 4 ZZ -0.062923 0.005897 0.061351
   58 O 4 XY -0.008475 0.030446 0.000670
   59 O 4 XZ -0.030152 0.009398 -0.000639
   60 O 4 YZ 0.007017 0.006981 -0.053407
   61 O 5 S 0.013131 -0.013568 -0.017141
   62 O 5 S 0.046297 -0.047838 -0.019219
   63 O 5 X 0.049170 -0.050872 0.019569
   64 O 5 Y 0.100184 0.026226 -0.079408
   65 O 5 Z -0.029786 -0.099317 -0.079205
   66 O 5 S -0.478802 0.494745 0.185551
   67 O 5 X -0.135567 0.139985 0.233841
   68 O 5 Y 0.179291 0.007880 -0.109156
   69 O 5 Z -0.014160 -0.179030 -0.108980
   70 O 5 XX 0.012023 -0.012458 0.047540
   71 O 5 YY -0.005904 -0.062946 -0.061350
   72 O 5 ZZ 0.063100 0.003880 -0.061102
   73 O 5 XY 0.009392 0.030123 -0.000722
   74 O 5 XZ -0.030413 -0.008469 -0.000756
   75 O 5 YZ 0.006989 -0.007029 -0.053406
   76 O 6 S 0.013568 0.013131 0.017140
   77 O 6 S 0.047838 0.046297 0.019219
   78 O 6 X -0.050815 -0.049233 0.019565
   79 O 6 Y 0.099340 -0.029764 0.079196
   80 O 6 Z 0.026251 -0.100159 -0.079418
   81 O 6 S -0.494745 -0.478801 -0.185541
   82 O 6 X 0.140069 0.135471 0.233831
   83 O 6 Y 0.178968 -0.014220 0.108874
   84 O 6 Z 0.007808 -0.179359 -0.109272
   85 O 6 XX 0.012425 0.012054 -0.047540
   86 O 6 YY -0.003874 0.063077 0.061102
   87 O 6 ZZ 0.062973 -0.005912 0.061349
   88 O 6 XY -0.008481 0.030436 -0.000728
   89 O 6 XZ -0.030096 0.009379 0.000762
   90 O 6 YZ -0.007011 -0.007009 -0.053406

     ----------------------------------------------------------------
     PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
     ----------------------------------------------------------------

          -----------------
          ENERGY COMPONENTS
          -----------------

         WAVEFUNCTION NORMALIZATION = 1.0000000000

                ONE ELECTRON ENERGY = -955.4848290038
                TWO ELECTRON ENERGY = 370.0194015563
           NUCLEAR REPULSION ENERGY = 210.3871874477
                                      ------------------
                       TOTAL ENERGY = -375.0782399999

 ELECTRON-ELECTRON POTENTIAL ENERGY = 370.0194015563
  NUCLEUS-ELECTRON POTENTIAL ENERGY = -1330.0342168889
   NUCLEUS-NUCLEUS POTENTIAL ENERGY = 210.3871874477
                                      ------------------
             TOTAL POTENTIAL ENERGY = -749.6276278850
               TOTAL KINETIC ENERGY = 374.5493878851
                 VIRIAL RATIO (V/T) = 2.0014119690

          ---------------------------------------
          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 0.000000 -0.000097 -0.000104 -0.000123 1.000588
    2 -0.000097 0.000000 -0.000104 -0.000123 1.000601
    3 0.000304 0.993768 0.502514 0.503576 -0.000297
    4 1.005064 0.000308 0.497918 0.496872 -0.000297
    5 0.000302 1.005723 0.496344 0.497793 -0.000297
    6 0.994427 0.000298 0.503432 0.502005 -0.000297

                      6 7 8 9 10

                  2.000000 2.000000 2.000000 2.000000 2.000000

    1 1.001045 0.279427 0.214744 0.180572 0.143503
    2 1.001033 0.279427 0.214744 0.143503 0.180572
    3 -0.000519 0.360285 0.392625 0.468294 0.369673
    4 -0.000519 0.360288 0.392631 0.369669 0.468289
    5 -0.000519 0.360288 0.392631 0.468290 0.369668
    6 -0.000519 0.360285 0.392626 0.369671 0.468295

                     11 12 13 14 15

                  2.000000 2.000000 2.000000 2.000000 2.000000

    1 0.637534 0.170163 0.237186 0.228992 0.228707
    2 0.637534 0.170163 0.237186 0.228707 0.228992
    3 0.181233 0.414917 0.381405 0.386031 0.385121
    4 0.181233 0.414920 0.381409 0.385120 0.386030
    5 0.181233 0.414920 0.381409 0.386029 0.385120
    6 0.181233 0.414917 0.381405 0.385121 0.386031

                     16 17 18 19 20

                  2.000000 2.000000 2.000000 2.000000 2.000000

    1 0.296796 0.265122 0.100641 0.030215 0.031932
    2 0.265122 0.296796 0.100641 0.031932 0.030215
    3 0.375547 0.343493 0.449678 0.470190 0.498737
    4 0.343494 0.375548 0.449681 0.498737 0.470189
    5 0.375549 0.343494 0.449681 0.470191 0.498734
    6 0.343493 0.375547 0.449678 0.498735 0.470192

                     21 22 23

                  2.000000 2.000000 2.000000

    1 0.019006 0.016551 0.262996
    2 0.019006 0.016551 0.262996
    3 0.490499 0.491726 0.368502
    4 0.490495 0.491723 0.368502
    5 0.490495 0.491723 0.368502
    6 0.490499 0.491726 0.368502

               ----- POPULATIONS IN EACH AO -----
                             MULLIKEN LOWDIN
              1 C 1 S 1.99696 1.97087
              2 C 1 S 0.69239 0.35242
              3 C 1 X 0.71765 0.63830
              4 C 1 Y 0.54022 0.47546
              5 C 1 Z 0.53934 0.47471
              6 C 1 S 0.30914 0.26777
              7 C 1 X 0.12820 0.31125
              8 C 1 Y 0.13652 0.29821
              9 C 1 Z 0.13717 0.29837
             10 C 1 XX 0.03441 0.20150
             11 C 1 YY 0.01766 0.17675
             12 C 1 ZZ 0.01744 0.17633
             13 C 1 XY 0.02630 0.05242
             14 C 1 XZ 0.02619 0.05221
             15 C 1 YZ 0.02581 0.05885
             16 C 2 S 1.99696 1.97087
             17 C 2 S 0.69239 0.35242
             18 C 2 X 0.71765 0.63830
             19 C 2 Y 0.53934 0.47471
             20 C 2 Z 0.54022 0.47546
             21 C 2 S 0.30914 0.26777
             22 C 2 X 0.12820 0.31125
             23 C 2 Y 0.13717 0.29837
             24 C 2 Z 0.13651 0.29821
             25 C 2 XX 0.03441 0.20150
             26 C 2 YY 0.01744 0.17633
             27 C 2 ZZ 0.01766 0.17675
             28 C 2 XY 0.02619 0.05221
             29 C 2 XZ 0.02630 0.05242
             30 C 2 YZ 0.02581 0.05885
             31 O 3 S 1.99550 1.97744
             32 O 3 S 0.87695 0.69527
             33 O 3 X 1.04406 1.01177
             34 O 3 Y 0.91258 0.87222
             35 O 3 Z 0.91262 0.87234
             36 O 3 S 0.98143 0.48836
             37 O 3 X 0.73690 0.73846
             38 O 3 Y 0.67140 0.68769
             39 O 3 Z 0.67192 0.68810
             40 O 3 XX 0.00062 0.17681
             41 O 3 YY 0.00434 0.18151
             42 O 3 ZZ 0.00430 0.18147
             43 O 3 XY 0.00445 0.00785
             44 O 3 XZ 0.00443 0.00782
             45 O 3 YZ 0.00580 0.01016
             46 O 4 S 1.99550 1.97744
             47 O 4 S 0.87695 0.69527
             48 O 4 X 1.04405 1.01176
             49 O 4 Y 0.91257 0.87228
             50 O 4 Z 0.91265 0.87230
             51 O 4 S 0.98143 0.48836
             52 O 4 X 0.73689 0.73846
             53 O 4 Y 0.67186 0.68805
             54 O 4 Z 0.67147 0.68775
             55 O 4 XX 0.00063 0.17681
             56 O 4 YY 0.00431 0.18147
             57 O 4 ZZ 0.00433 0.18151
             58 O 4 XY 0.00443 0.00782
             59 O 4 XZ 0.00445 0.00785
             60 O 4 YZ 0.00580 0.01016
             61 O 5 S 1.99550 1.97744
             62 O 5 S 0.87695 0.69527
             63 O 5 X 1.04417 1.01190
             64 O 5 Y 0.91259 0.87223
             65 O 5 Z 0.91251 0.87221
             66 O 5 S 0.98143 0.48836
             67 O 5 X 0.73703 0.73856
             68 O 5 Y 0.67140 0.68770
             69 O 5 Z 0.67178 0.68799
             70 O 5 XX 0.00062 0.17680
             71 O 5 YY 0.00434 0.18151
             72 O 5 ZZ 0.00431 0.18148
             73 O 5 XY 0.00444 0.00785
             74 O 5 XZ 0.00443 0.00782
             75 O 5 YZ 0.00580 0.01017
             76 O 6 S 1.99550 1.97744
             77 O 6 S 0.87695 0.69527
             78 O 6 X 1.04418 1.01191
             79 O 6 Y 0.91256 0.87227
             80 O 6 Z 0.91253 0.87216
             81 O 6 S 0.98143 0.48836
             82 O 6 X 0.73704 0.73857
             83 O 6 Y 0.67185 0.68805
             84 O 6 Z 0.67133 0.68764
             85 O 6 XX 0.00062 0.17680
             86 O 6 YY 0.00431 0.18147
             87 O 6 ZZ 0.00434 0.18152
             88 O 6 XY 0.00443 0.00781
             89 O 6 XZ 0.00444 0.00785
             90 O 6 YZ 0.00580 0.01017

          ----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
          (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)

             1 2 3 4 5

    1 4.2006276
    2 0.3753715 4.2006278
    3 0.4699762 -0.0852787 8.5282029
    4 -0.0852786 0.4699762 0.0031869 8.5282021
    5 0.4699762 -0.0852786 -0.0919710 0.0031869 8.5282021
    6 -0.0852787 0.4699762 0.0031869 -0.0919710 0.0031869

             6

    6 8.5282028

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM MULL.POP. CHARGE LOW.POP. CHARGE
    1 C 5.345394 0.654606 5.805427 0.194573
    2 C 5.345394 0.654606 5.805427 0.194573
    3 O 8.827303 -0.827303 8.597287 -0.597287
    4 O 8.827303 -0.827303 8.597286 -0.597286
    5 O 8.827303 -0.827303 8.597287 -0.597287
    6 O 8.827303 -0.827303 8.597288 -0.597288

          -------------------------------
          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 1.549 0.898 1 3 1.247 1.527 1 5 1.247 1.527
    2 4 1.247 1.527 2 6 1.247 1.527

                       TOTAL BONDED FREE
      ATOM VALENCE VALENCE VALENCE
    1 C 3.945 3.945 0.000
    2 C 3.945 3.945 0.000
    3 O 1.573 1.573 0.000
    4 O 1.573 1.573 0.000
    5 O 1.573 1.573 0.000
    6 O 1.573 1.573 0.000

          ---------------------
          ELECTROSTATIC MOMENTS
          ---------------------

 POINT 1 X Y Z (BOHR) CHARGE
                 0.000000 0.000000 -0.000172 -2.00 (A.U.)
         DX DY DZ /D/ (DEBYE)
     0.000000 0.000000 0.000012 0.000012
 ...... END OF PROPERTY EVALUATION ......
 STEP CPU TIME = 0.12 TOTAL CPU TIME = 1155.9 ( 19.3 MIN)
 TOTAL WALL CLOCK TIME= 1598.7 SECONDS, CPU UTILIZATION IS 72.30%
  $VIB
          IVIB= 0 IATOM= 0 ICOORD= 0 E= -375.0782399999
  4.505436718E-08 2.082226452E-07 7.177634088E-07-5.257722369E-08-1.645081753E-07
  6.561653586E-07-1.283940091E-07-9.267248952E-08-3.097555705E-07-1.379101286E-07
  1.597833530E-07-3.637308488E-07 1.519404411E-07-1.949536048E-07-4.008470119E-07
  1.218849586E-07 8.412785661E-08-2.995937693E-07
 -1.136707474E-08 3.688026082E-07 1.197028525E-05
 ......END OF GEOMETRY SEARCH......
 STEP CPU TIME = 0.00 TOTAL CPU TIME = 1155.9 ( 19.3 MIN)
 TOTAL WALL CLOCK TIME= 1598.7 SECONDS, CPU UTILIZATION IS 72.30%
     1079931 WORDS OF DYNAMIC MEMORY USED
 EXECUTION OF GAMESS TERMINATED NORMALLY Wed Sep 19 00:52:04 2007
 DDI: 262808 bytes (0.3 MB / 0 MWords) used by master data server.

 ----------------------------------------
 CPU timing information for all processes
 ========================================
 0: 1087.353697 + 68.569575 = 1155.923272
 1: 0.000999 + 0.000999 = 0.001998
 ----------------------------------------
 ddikick.x: exited gracefully.
unset echo
----- accounting info -----
Wed Sep 19 00:52:09 CST 2007
Files used on the master node singer were:
-rw-rw-r-- 1 mendez mendez 1554965 Sep 19 00:52 .//OXL.dat
-rw-r--r-- 1 mendez mendez 852 Sep 19 00:25 .//OXL.F05
-rw-rw-r-- 1 mendez mendez 86769640 Sep 19 00:52 .//OXL.F08
-rw-rw-r-- 1 mendez mendez 2061488 Sep 19 00:52 .//OXL.F10
-rw-rw-r-- 1 mendez mendez 589968 Sep 19 00:48 .//OXL.F18
-rw-r--r-- 1 mendez mendez 852 Sep 19 00:25 .//OXL.inp
-rw-rw-r-- 1 mendez mendez 419449 Sep 19 00:52 .//OXL.log
0.046u 0.120s 26:46.95 0.0% 0+0k 0+0io 0pf+0w


REMARK
REMARK TITLE MOLECULE
REMARK CHARGE-VALUE -2
REMARK MULTIPLICITY-VALUE 1
REMARK
ATOM 1 C1 OXL 557 0.747 0.000 0.002 C1
ATOM 2 C2 OXL 557 -0.747 0.000 0.000 C2
ATOM 3 O3 OXL 557 1.385 -1.105 0.001 O1
ATOM 4 O4 OXL 557 -1.385 -1.105 -0.002 O2
ATOM 5 O5 OXL 557 1.385 1.105 -0.002 O3
ATOM 6 O6 OXL 557 -1.385 1.105 0.001 O4
CONECT 1 2 3 5
CONECT 2 1 4 6
CONECT 3 1
CONECT 4 2
CONECT 5 1
CONECT 6 2
END

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Received on Sun Sep 23 2007 - 06:07:09 PDT
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