vib-ts.out

----- GAMESS execution script 'rungms' -----
This job is running on host d12chas535.crc.nd.edu
under operating system Linux at Wed Oct 9 10:36:56 EDT 2019
SGE has assigned the following compute nodes to this run:
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem      1K-blocks     Used  Available Use% Mounted on
/dev/sda2      1949705068 49018032 1900687036   3% /
GAMESS temporary binary files will be written to /tmp/478667.1.debug
GAMESS supplementary output files will be written to /afs/crc.nd.edu/user/w/wschnei1/scr
Copying input file vib-ts.inp to your run's scratch directory...
reading your own /afs/crc.nd.edu/user/w/wschnei1/.gmsrc

 Distributed Data Interface kickoff program.
 Initiating 1 compute processes on 1 nodes to run the following command:
 /afs/crc.nd.edu/x86_64_linux/g/gamess/nov-2017/gamess/gamess.00.x vib-ts 

          ******************************************************
          *         GAMESS VERSION = 11 NOV 2017 (R3)         *
          *             FROM IOWA STATE UNIVERSITY             *
          * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
          *   M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA,   *
          *          K.A.NGUYEN, S.J.SU, T.L.WINDUS,           *
          *       TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY       *
          *         J.COMPUT.CHEM.  14, 1347-1363(1993)        *
          **************** 64 BIT INTEL 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,
     ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
     BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN,
     CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY,
     DMITRI FEDOROV, ALEX FINDLATER, GRAHAM FLETCHER, MARK FREITAG,
     KURT GLAESEMANN, ANASTASIA GUININA,
     DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN,
     TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON,
     MIKE PAK, BUU PHAM,
     SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
     TONY SMITH, SAROM SOK LEANG, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB,
     PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV

  ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
     IOWA STATE UNIVERSITY:
          JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
     UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
          TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
          KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
     UNIVERSITY OF AARHUS: FRANK JENSEN
     UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
     NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
     UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
     UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
     UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
     UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
     MIE UNIVERSITY: HIROAKI UMEDA
     NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA
     MICHIGAN STATE UNIVERSITY:
          KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
          WEI LI, 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, MICHIO KATOUDA, AND SHIGERU NAGASE
     UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN
     KYUSHU UNIVERSITY:
          HARUYUKI NAKANO,
          FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
          HIROTOSHI MORI AND EISAKU MIYOSHI
     PENNSYLVANIA STATE UNIVERSITY:
          TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
          SHARON HAMMES-SCHIFFER
     WASEDA UNIVERSITY:
          MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
          TAKESHI YOSHIKAWA, YASUHIRO IKABATA, JUNJI SEINO,
          YUYA NAKAJIMA, HIROMI NAKAI
     NANJING UNIVERSITY: SHUHUA LI
     UNIVERSITY OF NEBRASKA:
          PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
     UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE
     N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
          MARIA BARYSZ
     UNIVERSITY OF COPENHAGEN: Jimmy Kromann, CASPER STEINMANN
     TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
     NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
     MOSCOW STATE UNIVERSITY: VLADIMIR MIRONOV

 EXECUTION OF GAMESS BEGUN Wed Oct  9 10:36:56 2019

            ECHO OF THE FIRST FEW INPUT CARDS -
 INPUT CARD> $CONTRL SCFTYP=RHF DFTTYP=PBE RUNTYP=HESSIAN COORD=ZMT NZVAR=18 ISPHER=1 $END  
 INPUT CARD> $FORCE METHOD=SEMINUM $END                                                     
 INPUT CARD> $BASIS GBASIS=PCseg-1 $END                                                     
 INPUT CARD> $DATA                                                                          
 INPUT CARD>FCH2CH2F  no-symmetry TS                                                        
 INPUT CARD>C1                                                                              
 INPUT CARD> C                                                                              
 INPUT CARD> C      1   1.5266485                                                           
 INPUT CARD> F      2   1.4016544  1   110.1827030                                          
 INPUT CARD> H      2   1.1063476  1   112.8189076  3   119.8849908  0                      
 INPUT CARD> H      2   1.1071335  1   108.2851360  3  -118.8764316  0                      
 INPUT CARD> F      1   1.4016659  2   110.2018205  3   124.3275333  0                      
 INPUT CARD> H      1   1.1063231  2   112.8326799  6   119.8782364  0                      
 INPUT CARD> H      1   1.1070510  2   108.2937696  6  -118.8292798  0                      
 INPUT CARD> $END                                                                           
    1000000 WORDS OF MEMORY AVAILABLE

     BASIS OPTIONS
     -------------
     GBASIS=PCSEG-1      IGAUSS=       0      POLAR=NONE    
     NDFUNC=       0     NFFUNC=       0     DIFFSP=       F
     NPFUNC=       0      DIFFS=       F     BASNAM=        


     RUN TITLE
     ---------
 FCH2CH2F  no-symmetry TS                                                        

 THE POINT GROUP OF THE MOLECULE IS C1      
 THE ORDER OF THE PRINCIPAL AXIS IS     0

 YOUR FULLY SUBSTITUTED Z-MATRIX IS
 C   
 C      1   1.5266485
 F      2   1.4016544  1  110.1827
 H      2   1.1063476  1  112.8189  3  119.8850  0
 H      2   1.1071335  1  108.2851  3 -118.8764  0
 F      1   1.4016659  2  110.2018  3  124.3275  0
 H      1   1.1063231  2  112.8327  6  119.8782  0
 H      1   1.1070510  2  108.2938  6 -118.8293  0

 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
 IXX=    20.599   IYY=   129.752   IZZ=   131.413

 ATOM      ATOMIC                      COORDINATES (BOHR)
           CHARGE         X                   Y                   Z
 C           6.0    -1.1325433924        0.8917870469        0.6441253060
 C           6.0     1.1328645273       -0.8945045876        0.6409105889
 F           9.0     3.2116946309        0.2680703806       -0.5178486508
 H           1.0     1.7268850695       -1.4541220895        2.5657400512
 H           1.0     0.6201126188       -2.6029571132       -0.4524732383
 F           9.0    -3.2118579155       -0.2658724026       -0.5187284980
 H           1.0    -1.7270874876        1.4445283581        2.5707288939
 H           1.0    -0.6206558381        2.6034742914       -0.4442948001

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

                1 C          2 C          3 F          4 H          5 H     

   1 C       0.0000000    1.5266485 *  2.4024653 *  2.2056108 *  2.1487182 *
   2 C       1.5266485 *  0.0000000    1.4016544 *  1.1063476 *  1.1071335 *
   3 F       2.4024653 *  1.4016544 *  0.0000000    2.0274552 *  2.0469907 *
   4 H       2.2056108 *  1.1063476 *  2.0274552 *  0.0000000    1.8065323 *
   5 H       2.1487182 *  1.1071335 *  2.0469907 *  1.8065323 *  0.0000000  
   6 F       1.4016659 *  2.4027534 *  3.4109209    3.1448032    2.3754314 *
   7 H       1.1063231 *  2.2057616 *  3.1447083    2.3861215 *  2.9478183 *
   8 H       1.1070510 *  2.1487699 *  2.3752003 *  2.9480135 *  2.8322850 *

                6 F          7 H          8 H     

   1 C       1.4016659 *  1.1063231 *  1.1070510 *
   2 C       2.4027534 *  2.2057616 *  2.1487699 *
   3 F       3.4109209    3.1447083    2.3752003 *
   4 H       3.1448032    2.3861215 *  2.9480135 *
   5 H       2.3754314 *  2.9478183 *  2.8322850 *
   6 F       0.0000000    2.0271537 *  2.0462826 *
   7 H       2.0271537 *  0.0000000    1.8067908 *
   8 H       2.0462826 *  1.8067908 *  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          1243.2000000    0.005630097702
      1   S       2           187.1450000    0.041950603854
      1   S       3            42.5126000    0.184664360492
      1   S       4            11.7393000    0.466557421368
      1   S       5             3.5054800    0.448234778316

      2   S       6             5.3908900   -0.148114817444
      2   S       7             0.4933410    1.051981714281

      3   S       8             0.1497410    1.000000000000

      4   P       9             9.1805600    0.063992052045
      4   P      10             1.9365800    0.333521296407
      4   P      11             0.5262960    0.741161730513

      5   P      12             0.1363190    1.000000000000

      6   D      13             0.8000000    1.000000000000

 C         

      7   S      14          1243.2000000    0.005630097702
      7   S      15           187.1450000    0.041950603854
      7   S      16            42.5126000    0.184664360492
      7   S      17            11.7393000    0.466557421368
      7   S      18             3.5054800    0.448234778316

      8   S      19             5.3908900   -0.148114817444
      8   S      20             0.4933410    1.051981714281

      9   S      21             0.1497410    1.000000000000

     10   P      22             9.1805600    0.063992052045
     10   P      23             1.9365800    0.333521296407
     10   P      24             0.5262960    0.741161730513

     11   P      25             0.1363190    1.000000000000

     12   D      26             0.8000000    1.000000000000

 F         

     13   S      27          2931.5500000    0.005390132259
     13   S      28           441.1250000    0.040296704072
     13   S      29           100.2320000    0.180202178717
     13   S      30            27.8655000    0.465064284210
     13   S      31             8.4447000    0.452433138251

     14   S      32            13.6123000   -0.151660908297
     14   S      33             1.2612200    1.053515343452

     15   S      34             0.3708000    1.000000000000

     16   P      35            21.9305000    0.070356827475
     16   P      36             4.7855200    0.356742371235
     16   P      37             1.2837800    0.719732016372

     17   P      38             0.3115580    1.000000000000

     18   D      39             1.1000000    1.000000000000

 H         

     19   S      40            12.2518000    0.037217389296
     19   S      41             1.8687100    0.253808206955
     19   S      42             0.4182080    0.797386763917

     20   S      43             0.1061000    1.000000000000

     21   P      44             1.0000000    1.000000000000

 H         

     22   S      45            12.2518000    0.037217389296
     22   S      46             1.8687100    0.253808206955
     22   S      47             0.4182080    0.797386763917

     23   S      48             0.1061000    1.000000000000

     24   P      49             1.0000000    1.000000000000

 F         

     25   S      50          2931.5500000    0.005390132259
     25   S      51           441.1250000    0.040296704072
     25   S      52           100.2320000    0.180202178717
     25   S      53            27.8655000    0.465064284210
     25   S      54             8.4447000    0.452433138251

     26   S      55            13.6123000   -0.151660908297
     26   S      56             1.2612200    1.053515343452

     27   S      57             0.3708000    1.000000000000

     28   P      58            21.9305000    0.070356827475
     28   P      59             4.7855200    0.356742371235
     28   P      60             1.2837800    0.719732016372

     29   P      61             0.3115580    1.000000000000

     30   D      62             1.1000000    1.000000000000

 H         

     31   S      63            12.2518000    0.037217389296
     31   S      64             1.8687100    0.253808206955
     31   S      65             0.4182080    0.797386763917

     32   S      66             0.1061000    1.000000000000

     33   P      67             1.0000000    1.000000000000

 H         

     34   S      68            12.2518000    0.037217389296
     34   S      69             1.8687100    0.253808206955
     34   S      70             0.4182080    0.797386763917

     35   S      71             0.1061000    1.000000000000

     36   P      72             1.0000000    1.000000000000

 TOTAL NUMBER OF BASIS SET SHELLS             =   36
 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS =   80
 NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
 THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
 NUMBER OF ELECTRONS                          =   34
 CHARGE OF MOLECULE                           =    0
 SPIN MULTIPLICITY                            =    1
 NUMBER OF OCCUPIED ORBITALS (ALPHA)          =   17
 NUMBER OF OCCUPIED ORBITALS (BETA )          =   17
 TOTAL NUMBER OF ATOMS                        =    8
 THE NUCLEAR REPULSION ENERGY IS      124.6609206046

     LEBEDEV GRID-BASED DFT OPTIONS
     ------------------------------
     DFTTYP=PBE     
     NRAD  =      96     NLEB  =     302
     NRAD0 =      96     NLEB0 =     302
     SWOFF =    5.00E-03 (PURE SCF -> DFT)
     SWITCH=    3.00E-04 (COARSE -> TIGHT GRID)
     THRESH=    0.00E+00 GTHRE=    1.00E+00

 GRIMME'S EMPIRICAL DISPERSION CORRECTION= F

     $CONTRL OPTIONS
     ---------------
 SCFTYP=RHF          RUNTYP=HESSIAN      EXETYP=RUN     
 MPLEVL=       0     CITYP =NONE         CCTYP =NONE         VBTYP =NONE    
 DFTTYP=PBE          TDDFT =NONE    
 MULT  =       1     ICHARG=       0     NZVAR =      18     COORD =ZMT     
 PP    =NONE         RELWFN=NONE         LOCAL =NONE         NUMGRD=       F
 ISPHER=       1     NOSYM =       0     MAXIT =      30     UNITS =ANGS    
 PLTORB=       F     MOLPLT=       F     AIMPAC=       F     FRIEND=        
 NPRINT=       7     IREST =       0     GEOM  =INPUT   
 NORMF =       0     NORMP =       0     ITOL  =      20     ICUT  =       9
 INTTYP=BEST         GRDTYP=BEST         QMTTOL= 1.0E-06

     $SYSTEM OPTIONS
     ---------------
  REPLICATED MEMORY=     1000000 WORDS (ON EVERY NODE).
 DISTRIBUTED MEMDDI=           0 MILLION WORDS IN AGGREGATE,
 MEMDDI DISTRIBUTED OVER   1 PROCESSORS IS           0 WORDS/PROCESSOR.
 TOTAL MEMORY REQUESTED ON EACH PROCESSOR=     1000000 WORDS.
 TIMLIM=      525600.00 MINUTES, OR     365.0 DAYS.
 PARALL= F  BALTYP=  DLB     KDIAG=    0  COREFL= F
 MXSEQ2=     300 MXSEQ3=     150  mem10=         0

          ----------------
          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
          DIIS IN EFFECT
 ORBITAL PRINTING OPTION: NPREO=     1    80     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
     ------------------------------------------

 -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
 AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
 SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS   76

     DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
 A   =   76

 ..... DONE SETTING UP THE RUN .....
 STEP CPU TIME =     0.05 TOTAL CPU TIME =          0.1 (      0.0 MIN)
 TOTAL WALL CLOCK TIME=          0.5 SECONDS, CPU UTILIZATION IS    10.20%

     ---------------------------------
     HESSIAN MATRIX CONTROL PARAMETERS
     ---------------------------------
     METHOD=SEMINUM    NVIB  =       2   VIBSIZ= 0.01000
     RDHESS=       F   PURIFY=       F   PRTIFC=       F
     VIBANL=       T   DECOMP=       F   PROJCT=       F
     SCLFAC= 1.00000   PRTSCN=       F   NPRT  =       0
     PULCOR=       F   NPUN  =       0   REDOVB=       T
     HSSTYP=GENERAL 
     THERMOCHEMISTRY WILL BE PRINTED FOR    1 TEMPERATURES:
      298.15000

               * * * EFFICIENCY NOTE * * *
 THIS CALCULATION CAN BE RUN WITH DIFFERENTIATION METHOD=ANALYTIC
 THIS MIGHT BE MORE ACCURATE AND/OR FASTER THAN YOUR CHOICE,
 BUT THE REQUESTED CALCULATION METHOD=SEMINUM  IS PROCEEDING.


   --- ENCODED Z MATRIX ---
 COORD  TYPE   I   J   K   L   M   N
    1      1    2   1
    2      1    3   2
    3      2    3   2   1
    4      1    4   2
    5      2    4   2   1
    6      3    4   2   1   3
    7      1    5   2
    8      2    5   2   1
    9      3    5   2   1   3
   10      1    6   1
   11      2    6   1   2
   12      3    6   1   2   3
   13      1    7   1
   14      2    7   1   2
   15      3    7   1   2   6
   16      1    8   1
   17      2    8   1   2
   18      3    8   1   2   6

 THE DETERMINANT OF THE G MATRIX IS 10**(   -12)


                     --------------------
                     INTERNAL COORDINATES
                     --------------------

                 - - ATOMS - -         COORDINATE      COORDINATE
 NO.   TYPE    I  J  K  L  M  N        (BOHR,RAD)       (ANG,DEG)
 ----------------------------------------------------------------
   1 STRETCH   2  1                     2.8849473       1.5266485
   2 STRETCH   3  2                     2.6487427       1.4016544
   3 BEND      3  2  1                  1.9230509     110.1827030
   4 STRETCH   4  2                     2.0906938       1.1063476
   5 BEND      4  2  1                  1.9690614     112.8189076
   6 TORSION   4  2  1  3               2.0923878     119.8849908
   7 STRETCH   5  2                     2.0921789       1.1071335
   8 BEND      5  2  1                  1.8899322     108.2851360
   9 TORSION   5  2  1  3              -2.0747851    -118.8764316
  10 STRETCH   6  1                     2.6487645       1.4016659
  11 BEND      6  1  2                  1.9233846     110.2018205
  12 TORSION   6  1  2  3               2.1699248     124.3275333
  13 STRETCH   7  1                     2.0906475       1.1063231
  14 BEND      7  1  2                  1.9693018     112.8326799
  15 TORSION   7  1  2  6               2.0922699     119.8782364
  16 STRETCH   8  1                     2.0920230       1.1070510
  17 BEND      8  1  2                  1.8900828     108.2937696
  18 TORSION   8  1  2  6              -2.0739622    -118.8292798
1   ATOM  0
                                        -------------------
   COORD  0                             NUCLEAR COORDINATES
                                        -------------------
     VIB  0

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295

          ********************
          1 ELECTRON INTEGRALS
          ********************
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =          0.1 (      0.0 MIN)
 TOTAL WALL CLOCK TIME=          0.5 SECONDS, CPU UTILIZATION IS    11.54%

          -------------
          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     54920 WORDS.

 STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
 NUMBER OF CARTESIAN ATOMIC ORBITALS=         80
 NUMBER OF SPHERICAL CONTAMINANTS DROPPED=     4
 NUMBER OF LINEARLY DEPENDENT MOS DROPPED=     0
 TOTAL NUMBER OF MOS IN VARIATION SPACE=      76

 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.   BOTH SET(S).
    17 ORBITALS ARE OCCUPIED (    4 CORE ORBITALS).
     5=A        6=A        7=A        8=A        9=A       10=A       11=A   
    12=A       13=A       14=A       15=A       16=A       17=A       18=A   
    19=A       20=A       21=A       22=A       23=A       24=A       25=A   
    26=A       27=A   
 ...... END OF INITIAL ORBITAL SELECTION ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =          0.1 (      0.0 MIN)
 TOTAL WALL CLOCK TIME=          0.6 SECONDS, CPU UTILIZATION IS    11.29%

                    ----------------------
                    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   91062 WORDS OF MEMORY.
 SCHWARZ INEQUALITY OVERHEAD:      3217 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 =    7
 II,JST,KST,LST =  4  1  1  1 NREC =         1 INTLOC =   22
 II,JST,KST,LST =  5  1  1  1 NREC =         1 INTLOC =   67
 II,JST,KST,LST =  6  1  1  1 NREC =         1 INTLOC =  214
 II,JST,KST,LST =  7  1  1  1 NREC =         1 INTLOC = 1189
 II,JST,KST,LST =  8  1  1  1 NREC =         1 INTLOC = 3190
 II,JST,KST,LST =  9  1  1  1 NREC =         1 INTLOC = 5650
 II,JST,KST,LST = 10  1  1  1 NREC =         1 INTLOC = 8571
 II,JST,KST,LST = 11  1  1  1 NREC =         2 INTLOC = 5472
 II,JST,KST,LST = 12  1  1  1 NREC =         3 INTLOC = 8135
 II,JST,KST,LST = 13  1  1  1 NREC =         7 INTLOC = 6004
 II,JST,KST,LST = 14  1  1  1 NREC =         8 INTLOC = 4160
 II,JST,KST,LST = 15  1  1  1 NREC =         9 INTLOC = 4895
 II,JST,KST,LST = 16  1  1  1 NREC =        10 INTLOC = 7739
 II,JST,KST,LST = 17  1  1  1 NREC =        14 INTLOC = 9396
 II,JST,KST,LST = 18  1  1  1 NREC =        20 INTLOC =  352
 II,JST,KST,LST = 19  1  1  1 NREC =        34 INTLOC =10646
 II,JST,KST,LST = 20  1  1  1 NREC =        37 INTLOC =13817
 II,JST,KST,LST = 21  1  1  1 NREC =        41 INTLOC = 5346
 II,JST,KST,LST = 22  1  1  1 NREC =        52 INTLOC =14065
 II,JST,KST,LST = 23  1  1  1 NREC =        57 INTLOC = 4810
 II,JST,KST,LST = 24  1  1  1 NREC =        61 INTLOC =14680
 II,JST,KST,LST = 25  1  1  1 NREC =        77 INTLOC = 6488
 II,JST,KST,LST = 26  1  1  1 NREC =        80 INTLOC =10139
 II,JST,KST,LST = 27  1  1  1 NREC =        85 INTLOC =   10
 II,JST,KST,LST = 28  1  1  1 NREC =        91 INTLOC =  882
 II,JST,KST,LST = 29  1  1  1 NREC =       106 INTLOC = 1406
 II,JST,KST,LST = 30  1  1  1 NREC =       128 INTLOC =14417
 II,JST,KST,LST = 31  1  1  1 NREC =       173 INTLOC =13426
 II,JST,KST,LST = 32  1  1  1 NREC =       184 INTLOC =10252
 II,JST,KST,LST = 33  1  1  1 NREC =       196 INTLOC = 4661
 II,JST,KST,LST = 34  1  1  1 NREC =       229 INTLOC = 4443
 II,JST,KST,LST = 35  1  1  1 NREC =       242 INTLOC =10854
 II,JST,KST,LST = 36  1  1  1 NREC =       256 INTLOC =14426
 SCHWARZ INEQUALITY TEST SKIPPED       18085 INTEGRAL BLOCKS.
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4485039
        300 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.49 TOTAL CPU TIME =          0.6 (      0.0 MIN)
 TOTAL WALL CLOCK TIME=          1.2 SECONDS, CPU UTILIZATION IS    45.90%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------

     NUCLEAR ENERGY =       124.6609206046
     MAXIT =   30     NPUNCH=    2
     EXTRAP=T  DAMP=F  SHIFT=F  RSTRCT=F  DIIS=T  DEM=F  SOSCF=F
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)
     MEMORY REQUIRED FOR RHF ITERS=    365468 WORDS.

     EXCHANGE FUNCTIONAL   =PBE       
     CORRELATION FUNCTIONAL=PBE       
     DFT THRESHOLD         =.431E-08
 FOR AN EULER-MACLAURIN QUADRATURE USING  96 RADIAL POINTS:
 SMALLEST GAUSSIAN PRIMITIVE EXPONENT=        0.1061000000 OF TYPE -S-
 ON ATOM NUMBER   4 HAS RADIAL NORMALIZATION=  1.000000
  LARGEST GAUSSIAN PRIMITIVE EXPONENT=     2931.5500000000 OF TYPE -S-
 ON ATOM NUMBER   3 HAS RADIAL NORMALIZATION=  1.000000
 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED.

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
   1  0  0     -276.1208087135  -276.1208087135   0.175926981   0.744755154
          * * *   INITIATING DIIS PROCEDURE   * * *
   2  1  0     -276.7876983137    -0.6668896002   0.073538195   0.081382435
   3  2  0     -276.8281495051    -0.0404511913   0.036378069   0.034246649
   4  3  0     -276.8399601352    -0.0118106301   0.008853617   0.011962905
   5  4  0     -276.8407101144    -0.0007499792   0.001535234   0.001786445
 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON.
          * * *   INITIATING DIIS PROCEDURE   * * *
   6  5  0     -277.9058946368    -1.0651845223   0.092094430   0.087422316
   7  6  0     -277.9212376277    -0.0153429909   0.060521633   0.043324576
   8  7  0     -277.9203549845     0.0008826432   0.035104785   0.039838192
   9  8  0     -277.9331450402    -0.0127900557   0.004504512   0.004687508
  10  9  0     -277.9333046371    -0.0001595969   0.000786511   0.000909193
  11 10  0     -277.9333087134    -0.0000040764   0.000092152   0.000113636
  12 11  0     -277.9333087504    -0.0000000370   0.000013916   0.000010213
  13 12  0     -277.9333087513    -0.0000000009   0.000002232   0.000002612
  14 13  0     -277.9333087513    -0.0000000000   0.000000530   0.000000315

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       9.2 SECONDS (       0.7 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9333087513 AFTER  14 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9229288466
 TOTAL ELECTRON NUMBER             =        33.9996699497

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

                      1          2          3          4          5
                  -24.2357   -24.2357    -9.9706    -9.9705    -1.0999
                     A          A          A          A          A   
    1  C  1  S    0.000057  -0.000133   0.555199   0.823682  -0.051470
    2  C  1  S    0.000253  -0.000588   0.019821   0.031164   0.095778
    3  C  1  S   -0.004142   0.009529  -0.007180  -0.020894   0.022821
    4  C  1  X   -0.000237  -0.001012  -0.001079  -0.000389  -0.042856
    5  C  1  Y    0.000208  -0.000388   0.000470  -0.000406  -0.037065
    6  C  1  Z   -0.000017  -0.000504  -0.000150  -0.000302  -0.032955
    7  C  1  X   -0.002021  -0.002181   0.000032  -0.003597  -0.001508
    8  C  1  Y   -0.000047  -0.002972  -0.001491   0.001805  -0.007933
    9  C  1  Z    0.001362  -0.002207  -0.000053  -0.000429  -0.001875
   10  C  1 XX   -0.000109   0.000115  -0.000432   0.000172   0.008239
   11  C  1 YY    0.000102  -0.000060  -0.000101  -0.000048  -0.003227
   12  C  1 ZZ    0.000007  -0.000055   0.000532  -0.000124  -0.005012
   13  C  1 XY    0.000048   0.000231   0.000881  -0.000137   0.006433
   14  C  1 XZ    0.000010   0.000161  -0.000018  -0.000030   0.008599
   15  C  1 YZ   -0.000095   0.000134   0.000007   0.000062   0.005565
   16  C  2  S   -0.000136   0.000050   0.823789  -0.555039  -0.051734
   17  C  2  S   -0.000600   0.000221   0.030070  -0.021444   0.096287
   18  C  2  S    0.009737  -0.003615  -0.014498   0.016670   0.022783
   19  C  2  X    0.000997   0.000292   0.001146   0.000045   0.043296
   20  C  2  Y    0.000400  -0.000187  -0.000282  -0.000554   0.037413
   21  C  2  Z   -0.000501  -0.000045  -0.000253   0.000221  -0.033026
   22  C  2  X    0.002065   0.002138   0.001322  -0.003346   0.001616
   23  C  2  Y    0.002976   0.000206   0.000706   0.002231   0.007893
   24  C  2  Z   -0.002265   0.001241  -0.000210   0.000387  -0.001881
   25  C  2 XX    0.000120  -0.000103  -0.000336  -0.000321   0.008266
   26  C  2 YY   -0.000064   0.000098  -0.000110   0.000006  -0.003203
   27  C  2 ZZ   -0.000056   0.000005   0.000446   0.000316  -0.005063
   28  C  2 XY    0.000228   0.000061   0.000766   0.000457   0.006538
   29  C  2 XZ   -0.000159  -0.000019   0.000030  -0.000019  -0.008640
   30  C  2 YZ   -0.000139   0.000088  -0.000033   0.000054  -0.005595
   31  F  3  S    0.992711   0.027226   0.000056  -0.000031  -0.167497
   32  F  3  S    0.034014   0.000876   0.000329  -0.000322   0.340778
   33  F  3  S   -0.016917  -0.000213  -0.000740   0.000258   0.348333
   34  F  3  X   -0.000926  -0.000020   0.000271  -0.000087  -0.056645
   35  F  3  Y   -0.000536  -0.000038   0.000095  -0.000045  -0.029681
   36  F  3  Z    0.000516   0.000026  -0.000119   0.000040   0.030698
   37  F  3  X    0.002981  -0.000185   0.001017  -0.000859  -0.025484
   38  F  3  Y    0.001678   0.000065   0.000915  -0.000560  -0.013925
   39  F  3  Z   -0.001617  -0.000141  -0.000777   0.000533   0.014280
   40  F  3 XX   -0.000181  -0.000001  -0.000388   0.000358   0.003936
   41  F  3 YY    0.000110   0.000024   0.000205  -0.000138  -0.001892
   42  F  3 ZZ    0.000072  -0.000023   0.000183  -0.000220  -0.002045
   43  F  3 XY   -0.000314   0.000032  -0.000679   0.000320   0.005108
   44  F  3 XZ    0.000267  -0.000002   0.000624  -0.000436  -0.005333
   45  F  3 YZ    0.000136   0.000035   0.000375  -0.000245  -0.002938
   46  H  4  S   -0.000935   0.000117  -0.001242   0.000414   0.016669
   47  H  4  S   -0.000032  -0.000592   0.002858  -0.001631   0.000274
   48  H  4  X   -0.000207  -0.000092   0.000155  -0.000159  -0.000420
   49  H  4  Y   -0.000248  -0.000041  -0.000266   0.000182   0.001123
   50  H  4  Z    0.000217  -0.000031   0.001052  -0.000675  -0.003805
   51  H  5  S   -0.000985   0.000382  -0.001052   0.000419   0.019087
   52  H  5  S   -0.000390   0.000907   0.003458  -0.001217   0.005421
   53  H  5  X   -0.000266   0.000080  -0.000442   0.000114   0.000878
   54  H  5  Y   -0.000292  -0.000024  -0.000795   0.000623   0.004046
   55  H  5  Z    0.000161   0.000006  -0.000540   0.000347   0.001846
   56  F  6  S   -0.027232   0.992710   0.000040   0.000050  -0.166326
   57  F  6  S   -0.000990   0.034012   0.000184   0.000421   0.338394
   58  F  6  S    0.000715  -0.016905  -0.000589  -0.000516   0.345882
   59  F  6  X   -0.000030   0.000926  -0.000219  -0.000183   0.056280
   60  F  6  Y    0.000008   0.000535  -0.000071  -0.000077   0.029342
   61  F  6  Z   -0.000002   0.000518  -0.000096  -0.000082   0.030590
   62  F  6  X    0.000348  -0.002968  -0.000620  -0.001177   0.025306
   63  F  6  Y    0.000027  -0.001673  -0.000635  -0.000859   0.013779
   64  F  6  Z   -0.000052  -0.001628  -0.000522  -0.000788   0.014229
   65  F  6 XX    0.000009  -0.000181  -0.000226  -0.000478   0.003914
   66  F  6 YY    0.000018   0.000112   0.000140   0.000207  -0.001900
   67  F  6 ZZ   -0.000027   0.000069   0.000086   0.000271  -0.002014
   68  F  6 XY    0.000049  -0.000310  -0.000507  -0.000549   0.005051
   69  F  6 XZ    0.000017  -0.000268  -0.000417  -0.000641   0.005316
   70  F  6 YZ   -0.000027  -0.000137  -0.000255  -0.000368   0.002916
   71  H  7  S    0.000168  -0.000927  -0.000996  -0.000850   0.016572
   72  H  7  S   -0.000589  -0.000064   0.002036   0.002585   0.000265
   73  H  7  X    0.000081   0.000211  -0.000085  -0.000206   0.000417
   74  H  7  Y    0.000027   0.000249   0.000176   0.000265  -0.001100
   75  H  7  Z   -0.000042   0.000216   0.000722   0.001022  -0.003787
   76  H  8  S    0.000435  -0.000964  -0.000818  -0.000783   0.019026
   77  H  8  S    0.000927  -0.000343   0.002749   0.002427   0.005453
   78  H  8  X   -0.000094   0.000260   0.000367   0.000271  -0.000862
   79  H  8  Y    0.000008   0.000292   0.000505   0.000877  -0.004038
   80  H  8  Z   -0.000003   0.000162  -0.000369  -0.000522   0.001827

                      6          7          8          9         10
                   -1.0938    -0.7002    -0.5821    -0.4679    -0.4669
                     A          A          A          A          A   
    1  C  1  S   -0.039156  -0.149618  -0.125905  -0.002904   0.003147
    2  C  1  S    0.075989   0.308021   0.274759  -0.000264   0.000837
    3  C  1  S   -0.007209   0.175310   0.134740   0.017865  -0.041146
    4  C  1  X   -0.065740   0.097265  -0.074297  -0.057783  -0.159910
    5  C  1  Y   -0.029918  -0.042828   0.110720   0.030834  -0.224755
    6  C  1  Z   -0.029830   0.019715   0.007640   0.293112  -0.010055
    7  C  1  X   -0.015582   0.036796  -0.007628  -0.037243  -0.026736
    8  C  1  Y    0.006214  -0.000729   0.045857  -0.008417  -0.084238
    9  C  1  Z   -0.003966   0.011360   0.021353   0.116781   0.028752
   10  C  1 XX    0.004704   0.002004   0.000811   0.001168  -0.001781
   11  C  1 YY   -0.002295   0.002370  -0.004220  -0.002577   0.006474
   12  C  1 ZZ   -0.002410  -0.004375   0.003409   0.001409  -0.004693
   13  C  1 XY    0.010332  -0.008795   0.008520  -0.002212   0.007598
   14  C  1 XZ    0.009597  -0.000408   0.001056  -0.001322   0.007142
   15  C  1 YZ    0.004952  -0.000114  -0.000466  -0.007108   0.008743
   16  C  2  S    0.038801  -0.149640   0.125880  -0.002996  -0.003038
   17  C  2  S   -0.075331   0.308056  -0.274716  -0.000351  -0.000832
   18  C  2  S    0.007374   0.175411  -0.134719   0.019369   0.040472
   19  C  2  X   -0.065427  -0.097277  -0.074281   0.051506  -0.162327
   20  C  2  Y   -0.029793   0.042728   0.110745  -0.040565  -0.223580
   21  C  2  Z    0.029500   0.019892  -0.007308   0.293063  -0.002131
   22  C  2  X   -0.015567  -0.036815  -0.007662   0.036201  -0.028236
   23  C  2  Y    0.006258   0.000677   0.045928   0.004747  -0.084393
   24  C  2  Z    0.003977   0.011349  -0.021194   0.115584  -0.033599
   25  C  2 XX   -0.004642   0.002006  -0.000809   0.001232   0.001719
   26  C  2 YY    0.002237   0.002370   0.004219  -0.002871  -0.006409
   27  C  2 ZZ    0.002405  -0.004376  -0.003410   0.001639   0.004691
   28  C  2 XY   -0.010324  -0.008793  -0.008530  -0.002510  -0.007546
   29  C  2 XZ    0.009500   0.000376   0.001029   0.001583   0.007072
   30  C  2 YZ    0.004917   0.000139  -0.000432   0.007432   0.008422
   31  F  3  S    0.169583   0.060366  -0.046653  -0.016422  -0.035137
   32  F  3  S   -0.344744  -0.131157   0.102538   0.034220   0.073663
   33  F  3  S   -0.356198  -0.155314   0.123448   0.052897   0.110331
   34  F  3  X    0.054461  -0.089774   0.113443   0.207231   0.267754
   35  F  3  Y    0.029910  -0.027732   0.124658   0.047623   0.018926
   36  F  3  Z   -0.030635   0.042159  -0.084413   0.103568  -0.189091
   37  F  3  X    0.026609  -0.050132   0.068744   0.126760   0.165888
   38  F  3  Y    0.012573  -0.018962   0.075192   0.026075   0.010082
   39  F  3  Z   -0.014381   0.023729  -0.051209   0.061466  -0.113449
   40  F  3 XX   -0.003766   0.003887  -0.000642  -0.009454  -0.006401
   41  F  3 YY    0.001887  -0.002218  -0.000334   0.001142   0.006288
   42  F  3 ZZ    0.001879  -0.001669   0.000977   0.008312   0.000113
   43  F  3 XY   -0.004969   0.002532  -0.007501  -0.003889  -0.000569
   44  F  3 XZ    0.005236  -0.003814   0.004425  -0.002236   0.008813
   45  F  3 YZ    0.002813  -0.001423   0.004214  -0.002756   0.002059
   46  H  4  S   -0.015345   0.110252  -0.156994   0.204878   0.012483
   47  H  4  S   -0.001767  -0.002357  -0.005722   0.030935   0.015353
   48  H  4  X    0.000561  -0.004682   0.002761  -0.003889  -0.003146
   49  H  4  Y   -0.001375   0.003165  -0.001332   0.004103  -0.004379
   50  H  4  Z    0.003246  -0.009708   0.012311  -0.007432  -0.000578
   51  H  5  S   -0.011809   0.108011  -0.164503  -0.086372   0.155614
   52  H  5  S    0.003165  -0.011206  -0.018628   0.005587   0.006249
   53  H  5  X   -0.001990   0.001710  -0.004253   0.000665  -0.002120
   54  H  5  Y   -0.002211   0.008979  -0.009701  -0.006901   0.005119
   55  H  5  Z   -0.001170   0.006228  -0.007686   0.003110   0.005545
   56  F  6  S   -0.170728   0.060360   0.046686  -0.015034   0.035698
   57  F  6  S    0.347072  -0.131146  -0.102611   0.031310  -0.074834
   58  F  6  S    0.358581  -0.155284  -0.123529   0.048539  -0.112146
   59  F  6  X    0.054860   0.089752   0.113555  -0.196672   0.275295
   60  F  6  Y    0.029979   0.027549   0.124332  -0.047147   0.019744
   61  F  6  Z    0.030951   0.042236   0.084865   0.110662   0.184591
   62  F  6  X    0.026788   0.050125   0.068810  -0.120225   0.170505
   63  F  6  Y    0.012606   0.018862   0.074994  -0.025841   0.010478
   64  F  6  Z    0.014522   0.023783   0.051481   0.065733   0.110770
   65  F  6 XX    0.003797   0.003887   0.000649  -0.009200   0.006764
   66  F  6 YY   -0.001921  -0.002227   0.000303   0.000881  -0.006337
   67  F  6 ZZ   -0.001876  -0.001660  -0.000952   0.008319  -0.000427
   68  F  6 XY    0.004981   0.002516   0.007486  -0.003869   0.000675
   69  F  6 XZ    0.005291   0.003821   0.004454   0.002565   0.008710
   70  F  6 YZ    0.002831   0.001419   0.004217   0.002804   0.001914
   71  H  7  S    0.015467   0.110217   0.157001   0.204327  -0.020445
   72  H  7  S    0.001766  -0.002358   0.005715   0.030341  -0.016550
   73  H  7  X    0.000566   0.004683   0.002764   0.003766  -0.003287
   74  H  7  Y   -0.001371  -0.003130  -0.001289  -0.004245  -0.004211
   75  H  7  Z   -0.003277  -0.009715  -0.012316  -0.007422   0.000852
   76  H  8  S    0.011955   0.107985   0.164545  -0.092419  -0.151901
   77  H  8  S   -0.003127  -0.011191   0.018618   0.005336  -0.006372
   78  H  8  X   -0.001995  -0.001705  -0.004246  -0.000750  -0.002090
   79  H  8  Y   -0.002243  -0.008996  -0.009727   0.007086   0.004856
   80  H  8  Z    0.001177   0.006199   0.007659   0.002914  -0.005638

                     11         12         13         14         15
                   -0.4432    -0.4088    -0.4059    -0.3372    -0.3026
                     A          A          A          A          A   
    1  C  1  S   -0.004634  -0.009746   0.009897   0.033188   0.000931
    2  C  1  S    0.004449   0.012533  -0.017932  -0.069449  -0.005470
    3  C  1  S    0.022521   0.044086  -0.039069  -0.146618   0.003957
    4  C  1  X    0.285795   0.007534   0.025977  -0.060259   0.003517
    5  C  1  Y   -0.082460   0.277660   0.006390  -0.028302   0.127165
    6  C  1  Z    0.036497  -0.036131  -0.251533  -0.032840  -0.132730
    7  C  1  X    0.079193  -0.024168   0.026132  -0.051823  -0.012166
    8  C  1  Y   -0.062688   0.101355   0.016232   0.017870   0.052293
    9  C  1  Z    0.002301  -0.028858  -0.097099  -0.009315  -0.034941
   10  C  1 XX   -0.011213  -0.011360   0.000381   0.019449   0.000368
   11  C  1 YY    0.010474   0.002610  -0.001538  -0.010938   0.012798
   12  C  1 ZZ    0.000740   0.008750   0.001157  -0.008511  -0.013165
   13  C  1 XY   -0.011218  -0.009684   0.002257  -0.005578   0.009166
   14  C  1 XZ   -0.009166  -0.004297   0.018973   0.003770  -0.014294
   15  C  1 YZ   -0.002797  -0.007962  -0.002633  -0.006873  -0.005291
   16  C  2  S   -0.004618  -0.009866  -0.009773  -0.033146   0.000947
   17  C  2  S    0.004409   0.012768   0.017759   0.069364  -0.005493
   18  C  2  S    0.022530   0.044498   0.038519   0.146474   0.003887
   19  C  2  X   -0.285641  -0.007086   0.026194  -0.060028  -0.003674
   20  C  2  Y    0.082563  -0.277252   0.008560  -0.028546  -0.126827
   21  C  2  Z    0.036886  -0.034218   0.251961   0.032729  -0.133745
   22  C  2  X   -0.079190   0.024507   0.025908  -0.051785   0.012105
   23  C  2  Y    0.062823  -0.100989   0.017027   0.017750  -0.052139
   24  C  2  Z    0.002595  -0.028120   0.097513   0.009397  -0.035244
   25  C  2 XX   -0.011218  -0.011362  -0.000250  -0.019451   0.000394
   26  C  2 YY    0.010467   0.002582   0.001524   0.010987   0.012783
   27  C  2 ZZ    0.000751   0.008779  -0.001274   0.008464  -0.013177
   28  C  2 XY   -0.011250  -0.009710  -0.002208   0.005580   0.009150
   29  C  2 XZ    0.009126   0.004469   0.018911   0.003793   0.014316
   30  C  2 YZ    0.002829   0.007889  -0.002701  -0.006869   0.005434
   31  F  3  S   -0.026055  -0.008840  -0.006344  -0.000345   0.002831
   32  F  3  S    0.053249   0.016113   0.012065  -0.001733  -0.009351
   33  F  3  S    0.078688   0.024130   0.015500   0.002737  -0.006743
   34  F  3  X    0.141040   0.213964   0.211549  -0.212259   0.129280
   35  F  3  Y    0.284778  -0.120037   0.158468   0.383311   0.193161
   36  F  3  Z   -0.180663  -0.206660   0.192927  -0.169640   0.348913
   37  F  3  X    0.088123   0.130442   0.134924  -0.147089   0.081642
   38  F  3  Y    0.173927  -0.075891   0.101405   0.259109   0.140743
   39  F  3  Z   -0.111583  -0.132612   0.126356  -0.116108   0.246246
   40  F  3 XX    0.003291  -0.005732  -0.007402   0.009328  -0.003245
   41  F  3 YY   -0.003055   0.008718  -0.002154  -0.006830  -0.001247
   42  F  3 ZZ   -0.000235  -0.002986   0.009556  -0.002498   0.004492
   43  F  3 XY   -0.009199   0.002993  -0.007419  -0.004801  -0.004059
   44  F  3 XZ    0.004806   0.008355  -0.004420   0.000518  -0.004107
   45  F  3 YZ    0.007019  -0.000203  -0.002591   0.006115  -0.001051
   46  H  4  S   -0.042390   0.050810   0.203200   0.079837  -0.107033
   47  H  4  S   -0.009037   0.019539   0.060279   0.027349  -0.050526
   48  H  4  X   -0.004811  -0.001816  -0.001385  -0.003923   0.003996
   49  H  4  Y    0.000128  -0.005916   0.003559  -0.000903  -0.004826
   50  H  4  Z    0.004230  -0.003125  -0.006051  -0.002026   0.000174
   51  H  5  S    0.000145   0.200568  -0.094918   0.057696   0.193141
   52  H  5  S    0.024932   0.055877  -0.025219  -0.014611   0.081990
   53  H  5  X   -0.006806   0.005529  -0.002436   0.002728  -0.000327
   54  H  5  Y    0.000449   0.004000  -0.005335   0.000263   0.003529
   55  H  5  Z   -0.000008   0.005982   0.002423   0.003737   0.003180
   56  F  6  S   -0.026093  -0.008788   0.006449   0.000346   0.002840
   57  F  6  S    0.053328   0.016019  -0.012258   0.001727  -0.009377
   58  F  6  S    0.078822   0.024016  -0.015786  -0.002712  -0.006787
   59  F  6  X   -0.141459  -0.211860   0.213996  -0.211828  -0.129282
   60  F  6  Y   -0.283860   0.122731   0.157707   0.382571  -0.194131
   61  F  6  Z   -0.181917  -0.208457  -0.189794   0.171264   0.347320
   62  F  6  X   -0.088383  -0.129111   0.136426  -0.146791  -0.081630
   63  F  6  Y   -0.173361   0.077620   0.100940   0.258600  -0.141443
   64  F  6  Z   -0.112346  -0.133799  -0.124348   0.117215   0.245127
   65  F  6 XX    0.003275  -0.005657   0.007467  -0.009322  -0.003246
   66  F  6 YY   -0.002993   0.008747   0.002067   0.006783  -0.001247
   67  F  6 ZZ   -0.000281  -0.003091  -0.009534   0.002540   0.004492
   68  F  6 XY   -0.009179   0.003116   0.007398   0.004806  -0.004072
   69  F  6 XZ   -0.004854  -0.008401  -0.004297   0.000545   0.004082
   70  F  6 YZ   -0.007028   0.000226  -0.002541   0.006134   0.001025
   71  H  7  S   -0.042462   0.048481  -0.203753  -0.079790  -0.106368
   72  H  7  S   -0.009025   0.018846  -0.060503  -0.027325  -0.050175
   73  H  7  X    0.004811   0.001802  -0.001410  -0.003931  -0.003993
   74  H  7  Y   -0.000138   0.005970   0.003472  -0.000907   0.004814
   75  H  7  Z    0.004231  -0.003034   0.006094   0.002019   0.000181
   76  H  8  S    0.000310   0.201791   0.092736  -0.057634   0.192630
   77  H  8  S    0.024956   0.056204   0.024604   0.014647   0.081632
   78  H  8  X    0.006806  -0.005549  -0.002376   0.002725   0.000330
   79  H  8  Y   -0.000458  -0.004083  -0.005279   0.000279  -0.003525
   80  H  8  Z   -0.000008   0.005945  -0.002504  -0.003735   0.003180

                     16         17         18         19         20
                   -0.2881    -0.2847     0.0161     0.0241     0.0588
                     A          A          A          A          A   
    1  C  1  S   -0.000955   0.022781  -0.015436   0.053523   0.061994
    2  C  1  S    0.000617  -0.062138   0.062785  -0.084008  -0.136380
    3  C  1  S    0.031414  -0.101944  -0.260321  -0.892751  -0.768390
    4  C  1  X    0.072785  -0.194676  -0.244291   0.029741   0.093282
    5  C  1  Y    0.062534   0.189480  -0.186108  -0.127778  -0.082991
    6  C  1  Z   -0.186660   0.058243  -0.103833  -0.201866   0.217624
    7  C  1  X    0.042840  -0.030384  -0.472495   0.067880   0.081221
    8  C  1  Y   -0.002622   0.080308  -0.338345  -0.295884  -0.293752
    9  C  1  Z   -0.048009   0.020597  -0.142416  -0.429567   0.504621
   10  C  1 XX    0.006683  -0.015845  -0.030033  -0.004597   0.002555
   11  C  1 YY    0.006653   0.005663   0.026619  -0.010445   0.008628
   12  C  1 ZZ   -0.013337   0.010183   0.003414   0.015042  -0.011183
   13  C  1 XY    0.012544   0.013378  -0.019372  -0.002169   0.018533
   14  C  1 XZ   -0.000148  -0.001593  -0.016648  -0.015259   0.023651
   15  C  1 YZ   -0.012251   0.006108  -0.026530   0.008508  -0.016207
   16  C  2  S    0.000983   0.022800   0.015726   0.053490   0.063161
   17  C  2  S   -0.000701  -0.062150  -0.063304  -0.083768  -0.138646
   18  C  2  S   -0.031544  -0.102204   0.255982  -0.894591  -0.783020
   19  C  2  X    0.073037   0.194661  -0.244368  -0.028711  -0.094126
   20  C  2  Y    0.061324  -0.189717  -0.185799   0.129284   0.083484
   21  C  2  Z    0.186653   0.057280   0.102480  -0.201896   0.218330
   22  C  2  X    0.042929   0.030491  -0.472862  -0.065638  -0.083085
   23  C  2  Y   -0.003003  -0.080442  -0.337332   0.298855   0.295411
   24  C  2  Z    0.047963   0.020241   0.139879  -0.429277   0.505888
   25  C  2 XX   -0.006703  -0.015829   0.030001  -0.004720   0.002548
   26  C  2 YY   -0.006548   0.005709  -0.026497  -0.010284   0.008549
   27  C  2 ZZ    0.013251   0.010120  -0.003505   0.015004  -0.011096
   28  C  2 XY   -0.012510   0.013381   0.019443  -0.002311   0.018690
   29  C  2 XZ   -0.000151   0.001637  -0.016518   0.015320  -0.023593
   30  C  2 YZ   -0.012327  -0.006109  -0.026649  -0.008498   0.016219
   31  F  3  S    0.003206  -0.000017  -0.049859   0.015284  -0.016745
   32  F  3  S   -0.009485  -0.003420   0.097065  -0.032404   0.028672
   33  F  3  S   -0.011114   0.019413   0.382268  -0.105217   0.153536
   34  F  3  X   -0.030217  -0.271794  -0.181357   0.042726  -0.104794
   35  F  3  Y   -0.186734   0.284249  -0.096059  -0.022450  -0.143575
   36  F  3  Z   -0.336492  -0.107298   0.127359   0.032307   0.046755
   37  F  3  X   -0.029481  -0.194123  -0.182412   0.048657  -0.105251
   38  F  3  Y   -0.126945   0.198117  -0.091341  -0.034764  -0.150428
   39  F  3  Z   -0.234250  -0.070020   0.120415   0.039710   0.029192
   40  F  3 XX    0.000915   0.003913  -0.000643   0.002236  -0.005018
   41  F  3 YY    0.002346  -0.002954   0.000449  -0.002194   0.002206
   42  F  3 ZZ   -0.003260  -0.000958   0.000194  -0.000042   0.002811
   43  F  3 XY    0.001488  -0.001235  -0.000863  -0.000602  -0.005887
   44  F  3 XZ    0.004124  -0.000246   0.003440   0.004433  -0.000303
   45  F  3 YZ   -0.000625   0.002097  -0.002077   0.001414   0.003468
   46  H  4  S    0.205191   0.143842   0.017914   0.101510  -0.103943
   47  H  4  S    0.097921   0.076721  -0.022204   1.175660  -0.345586
   48  H  4  X   -0.001433   0.001635  -0.013175   0.006006  -0.011702
   49  H  4  Y    0.003347  -0.003073  -0.008299  -0.000057   0.004213
   50  H  4  Z   -0.002982  -0.004637   0.000807   0.018463  -0.000480
   51  H  5  S   -0.191276   0.068947  -0.145821  -0.009844   0.115410
   52  H  5  S   -0.090185   0.071983  -0.614863   0.147856   1.255135
   53  H  5  X    0.000689   0.002301  -0.011637  -0.001914  -0.008045
   54  H  5  Y   -0.005369  -0.001673   0.005275   0.001996  -0.016870
   55  H  5  Z   -0.000194   0.003135   0.013449  -0.009096  -0.002036
   56  F  6  S   -0.003194  -0.000008   0.049914   0.015074  -0.016440
   57  F  6  S    0.009443  -0.003444  -0.097191  -0.032000   0.028079
   58  F  6  S    0.011107   0.019372  -0.382587  -0.103569   0.151196
   59  F  6  X   -0.030284   0.271806  -0.181542  -0.041972   0.103432
   60  F  6  Y   -0.188893  -0.283987  -0.095375   0.022787   0.142926
   61  F  6  Z    0.336610  -0.108933  -0.127499   0.032889   0.046814
   62  F  6  X   -0.029493   0.194138  -0.182603  -0.047892   0.103629
   63  F  6  Y   -0.128467  -0.197960  -0.090591   0.035055   0.149505
   64  F  6  Z    0.234365  -0.071160  -0.120518   0.040301   0.029146
   65  F  6 XX   -0.000918   0.003918   0.000650   0.002230  -0.005037
   66  F  6 YY   -0.002348  -0.002941  -0.000446  -0.002182   0.002273
   67  F  6 ZZ    0.003267  -0.000977  -0.000204  -0.000048   0.002764
   68  F  6 XY   -0.001518  -0.001242   0.000846  -0.000593  -0.005858
   69  F  6 XZ    0.004130   0.000234   0.003423  -0.004450   0.000292
   70  F  6 YZ   -0.000651  -0.002110  -0.002087  -0.001413  -0.003440
   71  H  7  S   -0.205224   0.144198  -0.017396   0.101548  -0.104809
   72  H  7  S   -0.097915   0.076889   0.026867   1.175131  -0.355404
   73  H  7  X   -0.001450  -0.001627  -0.013194  -0.005954   0.011714
   74  H  7  Y    0.003352   0.003084  -0.008305   0.000022  -0.004274
   75  H  7  Z    0.002988  -0.004633  -0.000760   0.018463  -0.000613
   76  H  8  S    0.191837   0.068716   0.146028  -0.010417   0.114727
   77  H  8  S    0.090468   0.071826   0.616190   0.144823   1.243601
   78  H  8  X    0.000694  -0.002298  -0.011621   0.001961   0.007954
   79  H  8  Y   -0.005378   0.001669   0.005317  -0.001996   0.016730
   80  H  8  Z    0.000199   0.003145  -0.013469  -0.009045  -0.001943

                     21         22         23         24         25
                    0.0644     0.1049     0.1079     0.1712     0.3547
                     A          A          A          A          A   
    1  C  1  S   -0.100047   0.023022  -0.036230   0.079443   0.008093
    2  C  1  S    0.192593  -0.022558   0.114636  -0.111230  -0.134538
    3  C  1  S    1.288578  -0.642547   0.176120  -1.806521  -0.493441
    4  C  1  X   -0.082263  -0.028829  -0.276060  -0.236572  -0.276689
    5  C  1  Y    0.073965   0.151595  -0.221119   0.289263   0.332021
    6  C  1  Z   -0.017361  -0.284404   0.011355   0.138650   0.026393
    7  C  1  X   -0.164663  -0.252982  -0.741495  -1.445390   0.340871
    8  C  1  Y    0.214680   0.505740  -0.586685   1.308542  -1.102513
    9  C  1  Z    0.005009  -0.900619   0.033212   0.502368  -0.072953
   10  C  1 XX   -0.002150   0.006579   0.004912   0.020707  -0.024172
   11  C  1 YY    0.001042  -0.005619  -0.012165   0.007934  -0.023596
   12  C  1 ZZ    0.001108  -0.000960   0.007253  -0.028641   0.047768
   13  C  1 XY   -0.005145  -0.014827  -0.014716  -0.030246   0.049735
   14  C  1 XZ   -0.002457   0.006354  -0.020299   0.008841  -0.007793
   15  C  1 YZ   -0.007110   0.003237  -0.006128   0.013670  -0.019123
   16  C  2  S    0.099316  -0.022471  -0.036469  -0.079491   0.008076
   17  C  2  S   -0.191035   0.020754   0.114805   0.111339  -0.134526
   18  C  2  S   -1.278881   0.640408   0.183993   1.806956  -0.493212
   19  C  2  X   -0.081339  -0.033275   0.275777  -0.236279   0.276821
   20  C  2  Y    0.072678   0.146934   0.223370   0.289916  -0.332091
   21  C  2  Z    0.015052   0.284494   0.016976  -0.137716   0.025345
   22  C  2  X   -0.164056  -0.264998   0.738331  -1.444444  -0.340522
   23  C  2  Y    0.210594   0.492652   0.594096   1.311035   1.102864
   24  C  2  Z   -0.010381   0.900942   0.050390  -0.497884  -0.070012
   25  C  2 XX    0.002115  -0.006660   0.004833  -0.020707  -0.024162
   26  C  2 YY   -0.001082   0.005797  -0.012113  -0.008035  -0.023695
   27  C  2 ZZ   -0.001033   0.000863   0.007280   0.028742   0.047857
   28  C  2 XY    0.004950   0.015034  -0.014571   0.030200   0.049725
   29  C  2 XZ   -0.002178   0.006102   0.020342   0.008981   0.007964
   30  C  2 YZ   -0.007311   0.003134   0.006090   0.013502   0.018838
   31  F  3  S   -0.026865  -0.020407   0.057112   0.008534   0.007336
   32  F  3  S    0.050985   0.041401  -0.103858  -0.007752  -0.013804
   33  F  3  S    0.213568   0.159145  -0.508154  -0.108426  -0.082223
   34  F  3  X   -0.127336  -0.011257   0.135526   0.111712   0.057444
   35  F  3  Y   -0.030427  -0.035154   0.102390  -0.063524  -0.087844
   36  F  3  Z    0.051824  -0.031070  -0.093948  -0.015466   0.019030
   37  F  3  X   -0.152129  -0.029782   0.172793   0.202609   0.095954
   38  F  3  Y   -0.056380  -0.076268   0.107029  -0.111384  -0.133606
   39  F  3  Z    0.064465  -0.055784  -0.144750   0.011540  -0.012118
   40  F  3 XX    0.001161   0.000855  -0.001552   0.007560  -0.004256
   41  F  3 YY   -0.002756  -0.005324  -0.001758  -0.009666  -0.001321
   42  F  3 ZZ    0.001595   0.004469   0.003310   0.002106   0.005577
   43  F  3 XY   -0.002246  -0.000579   0.001639   0.004368   0.004471
   44  F  3 XZ    0.001752  -0.006153  -0.002176  -0.001928   0.004280
   45  F  3 YZ    0.002636   0.001527  -0.003057   0.005948   0.000586
   46  H  4  S    0.069681  -0.011103   0.054206   0.070012   0.222952
   47  H  4  S    0.912446  -1.278703  -0.484475   0.984097   0.036297
   48  H  4  X    0.001414  -0.010262   0.016034  -0.002102  -0.011633
   49  H  4  Y   -0.006952   0.010232   0.009245   0.013810   0.026890
   50  H  4  Z    0.010475  -0.007866  -0.008017   0.017206   0.001935
   51  H  5  S    0.031745   0.041394  -0.056518   0.081842   0.285539
   52  H  5  S    0.862606   1.143742   0.746859  -0.051030   0.161601
   53  H  5  X   -0.006153  -0.010798   0.005290  -0.015796  -0.015044
   54  H  5  Y   -0.011178  -0.011454  -0.001057   0.010933   0.020470
   55  H  5  Z   -0.003094  -0.004761  -0.016759  -0.011743  -0.011898
   56  F  6  S    0.026998   0.019480   0.057467  -0.008457   0.007297
   57  F  6  S   -0.051185  -0.039699  -0.104576   0.007634  -0.013774
   58  F  6  S   -0.214922  -0.151006  -0.510920   0.107573  -0.081605
   59  F  6  X   -0.128477  -0.009113  -0.135951   0.111540  -0.057494
   60  F  6  Y   -0.031778  -0.033666  -0.102408  -0.063790   0.087814
   61  F  6  Z   -0.052457   0.032352  -0.093823   0.015154   0.019351
   62  F  6  X   -0.153265  -0.027062  -0.173633   0.202323  -0.095722
   63  F  6  Y   -0.057769  -0.074800  -0.107528  -0.111627   0.133812
   64  F  6  Z   -0.064951   0.057757  -0.144207  -0.012131  -0.011593
   65  F  6 XX   -0.001095  -0.000821  -0.001560  -0.007563  -0.004239
   66  F  6 YY    0.002712   0.005336  -0.001694   0.009628  -0.001324
   67  F  6 ZZ   -0.001617  -0.004515   0.003254  -0.002064   0.005563
   68  F  6 XY    0.002312   0.000582   0.001641  -0.004346   0.004497
   69  F  6 XZ    0.001760  -0.006185   0.002083  -0.001940  -0.004257
   70  F  6 YZ    0.002694   0.001526   0.003053   0.006003  -0.000612
   71  H  7  S   -0.068481   0.010385   0.054463  -0.069765   0.223008
   72  H  7  S   -0.908337   1.287037  -0.463367  -0.984643   0.036009
   73  H  7  X    0.001294  -0.010018  -0.016194  -0.002122   0.011638
   74  H  7  Y   -0.006853   0.010361  -0.009062   0.013869  -0.026891
   75  H  7  Z   -0.010493   0.008031  -0.007913  -0.017164   0.001858
   76  H  8  S   -0.032984  -0.040469  -0.056946  -0.081980   0.285566
   77  H  8  S   -0.878548  -1.157400   0.726466   0.051686   0.161758
   78  H  8  X   -0.006236  -0.010706  -0.005462  -0.015804   0.015049
   79  H  8  Y   -0.011388  -0.011502   0.000895   0.010886  -0.020443
   80  H  8  Z    0.003111   0.005010  -0.016674   0.011761  -0.011968

                     26         27         28         29         30
                    0.3897     0.3905     0.4279     0.4628     0.5291
                     A          A          A          A          A   
    1  C  1  S   -0.034095   0.024989  -0.004000  -0.072133   0.011978
    2  C  1  S    0.204753  -0.222527  -0.068266   0.513389  -0.056756
    3  C  1  S   -0.144526   0.183064   0.280704  -1.596933  -0.030478
    4  C  1  X   -0.405435   0.511673   0.255841   0.412697  -0.222723
    5  C  1  Y   -0.204531   0.215270   0.266650  -0.453667  -0.214103
    6  C  1  Z   -0.215779   0.305303   0.163236   0.053477   0.436984
    7  C  1  X    0.305729  -0.488314  -1.019701  -1.231029   0.218230
    8  C  1  Y    0.137750  -0.442127  -0.843737   1.443121   0.384540
    9  C  1  Z    0.538083  -0.493071   0.096991  -0.009740  -0.438919
   10  C  1 XX   -0.000487   0.025686   0.025663  -0.026970  -0.020016
   11  C  1 YY    0.027728  -0.024683   0.021146   0.009012   0.087357
   12  C  1 ZZ   -0.027240  -0.001003  -0.046809   0.017958  -0.067341
   13  C  1 XY    0.003871   0.045189   0.021169   0.050900   0.024659
   14  C  1 XZ    0.006395   0.011327   0.058573   0.017784  -0.010080
   15  C  1 YZ   -0.057998  -0.004956  -0.049251   0.023448  -0.054241
   16  C  2  S   -0.034690  -0.024187  -0.004066   0.072080  -0.017253
   17  C  2  S    0.209909   0.217772  -0.067727  -0.513458   0.090846
   18  C  2  S   -0.147602  -0.179827   0.279414   1.597628  -0.016100
   19  C  2  X    0.417626   0.501882  -0.256048   0.412578  -0.224740
   20  C  2  Y    0.210160   0.211274  -0.266753  -0.454125  -0.265277
   21  C  2  Z   -0.222309  -0.299495   0.162291  -0.054978  -0.485218
   22  C  2  X   -0.317960  -0.481356   1.020198  -1.229928   0.228203
   23  C  2  Y   -0.149313  -0.440715   0.842667   1.444034   0.432727
   24  C  2  Z    0.549313   0.478837   0.100629   0.014464   0.520158
   25  C  2 XX   -0.001054  -0.025663   0.025640   0.027011   0.022452
   26  C  2 YY    0.027952   0.024020   0.020898  -0.009140  -0.089807
   27  C  2 ZZ   -0.026898   0.001643  -0.046538  -0.017871   0.067354
   28  C  2 XY    0.002810  -0.045343   0.021444  -0.050923  -0.028341
   29  C  2 XZ   -0.006097   0.011325  -0.058473   0.017542  -0.012744
   30  C  2 YZ    0.058117  -0.006240   0.049525   0.023405  -0.064217
   31  F  3  S    0.009276  -0.006071   0.018979  -0.016239   0.005970
   32  F  3  S   -0.074236  -0.047365   0.007283   0.078344  -0.012510
   33  F  3  S    0.222868   0.389533  -0.483254  -0.047218  -0.065387
   34  F  3  X    0.125372   0.191163  -0.199456  -0.046029   0.026816
   35  F  3  Y    0.061638   0.141861  -0.002719  -0.036466   0.067771
   36  F  3  Z   -0.189522  -0.072312  -0.046117  -0.011143   0.082730
   37  F  3  X    0.005846  -0.078495   0.051885   0.083795   0.019639
   38  F  3  Y   -0.004567   0.008086   0.042478  -0.114418  -0.030173
   39  F  3  Z   -0.047641   0.003712  -0.117731   0.009390  -0.067884
   40  F  3 XX    0.007880   0.021220  -0.022299  -0.018478   0.008230
   41  F  3 YY   -0.003841  -0.008538   0.008957   0.010463   0.006241
   42  F  3 ZZ   -0.004038  -0.012682   0.013342   0.008016  -0.014471
   43  F  3 XY    0.018585   0.028322  -0.012993   0.010644   0.009325
   44  F  3 XZ   -0.027684  -0.021865   0.016033   0.005034   0.016713
   45  F  3 YZ   -0.008153  -0.019288   0.007896  -0.002857   0.009047
   46  H  4  S   -0.474461  -0.030759  -0.520220   0.239919   0.430153
   47  H  4  S    0.071026  -0.084682   0.206300   0.248914  -0.890966
   48  H  4  X    0.003019   0.015549  -0.005665   0.031199   0.006820
   49  H  4  Y    0.028013  -0.019237   0.023726  -0.002841  -0.026294
   50  H  4  Z   -0.004283  -0.000582  -0.021685   0.012794   0.041521
   51  H  5  S    0.255227  -0.178983   0.254877   0.303911  -0.574093
   52  H  5  S   -0.035807  -0.057197   0.043224   0.333982   1.171111
   53  H  5  X    0.019034   0.005399   0.000543   0.015852   0.020665
   54  H  5  Y   -0.020536   0.002234   0.005837  -0.009185   0.076283
   55  H  5  Z    0.000630  -0.003929   0.016918  -0.012419   0.005137
   56  F  6  S    0.009413   0.005822   0.018986   0.016294  -0.004317
   57  F  6  S   -0.073093   0.049152   0.007315  -0.078414   0.005072
   58  F  6  S    0.213634  -0.394351  -0.483550   0.046304   0.067464
   59  F  6  X   -0.120866   0.194057   0.199495  -0.045842   0.024615
   60  F  6  Y   -0.057611   0.142924   0.002847  -0.036406   0.067302
   61  F  6  Z   -0.187826   0.077343  -0.045958   0.011067  -0.080545
   62  F  6  X   -0.007586  -0.078223  -0.052075   0.083563   0.018146
   63  F  6  Y    0.004853   0.008097  -0.041952  -0.114584  -0.027504
   64  F  6  Z   -0.047661  -0.002485  -0.117885  -0.009955   0.060438
   65  F  6 XX    0.007401  -0.021411  -0.022332   0.018448  -0.008485
   66  F  6 YY   -0.003698   0.008769   0.009042  -0.010424  -0.004606
   67  F  6 ZZ   -0.003703   0.012642   0.013290  -0.008025   0.013091
   68  F  6 XY    0.017801  -0.028650  -0.012912  -0.010702  -0.007909
   69  F  6 XZ    0.027220  -0.022621  -0.016100   0.004955   0.015921
   70  F  6 YZ    0.007671  -0.019478  -0.007918  -0.002878   0.009087
   71  H  7  S   -0.473369   0.042162  -0.519646  -0.240438  -0.449388
   72  H  7  S    0.072641   0.082787   0.206041  -0.248711   0.835515
   73  H  7  X   -0.002625   0.015635   0.005661   0.031197   0.009101
   74  H  7  Y   -0.028445  -0.018551  -0.023632  -0.002765  -0.022341
   75  H  7  Z   -0.004374   0.000648  -0.021743  -0.012847  -0.041565
   76  H  8  S    0.259138   0.172735   0.254738  -0.304619   0.491616
   77  H  8  S   -0.034184   0.057949   0.043386  -0.333528  -1.031313
   78  H  8  X   -0.018935   0.005872  -0.000577   0.015852   0.017956
   79  H  8  Y    0.020562   0.001751  -0.005854  -0.009279   0.068748
   80  H  8  Z    0.000790   0.003926   0.016881   0.012424   0.002032

                     31         32         33         34         35
                    0.5300     0.5501     0.5551     0.5793     0.7858
                     A          A          A          A          A   
    1  C  1  S   -0.041924  -0.043886   0.052114   0.049695   0.021792
    2  C  1  S    0.271513   0.350834  -0.309261  -0.455195  -1.285780
    3  C  1  S   -0.364294  -0.572232  -0.398020   0.639945   2.654657
    4  C  1  X    0.033646  -0.247051   0.214004  -0.058880  -0.189199
    5  C  1  Y    0.430070   0.100269  -0.252842  -0.334938  -0.028070
    6  C  1  Z   -0.410984   0.497695  -0.382252   0.123021  -0.020210
    7  C  1  X   -0.101917   0.720981  -1.099880   0.108061   0.113241
    8  C  1  Y   -0.423401   0.419577   0.824102   0.674132   0.708552
    9  C  1  Z    0.675013  -0.919456   1.830679  -1.547138  -0.017199
   10  C  1 XX    0.020598   0.024057  -0.062085  -0.033030  -0.030853
   11  C  1 YY   -0.028111   0.019824   0.041354  -0.024322   0.010889
   12  C  1 ZZ    0.007513  -0.043880   0.020730   0.057352   0.019963
   13  C  1 XY   -0.031078  -0.006642   0.015091  -0.006102   0.061529
   14  C  1 XZ    0.019487   0.042791  -0.033883  -0.003635   0.020003
   15  C  1 YZ    0.078739  -0.012659  -0.014756   0.005875   0.022355
   16  C  2  S   -0.040192  -0.044332  -0.051481  -0.049877   0.021763
   17  C  2  S    0.262885   0.353315   0.304287   0.457162  -1.284927
   18  C  2  S   -0.365096  -0.567655   0.405948  -0.643463   2.651697
   19  C  2  X   -0.005157   0.249737   0.211081  -0.058396   0.189039
   20  C  2  Y   -0.398333  -0.103296  -0.251791  -0.335445   0.028291
   21  C  2  Z   -0.352440   0.502837   0.376947  -0.123324  -0.020054
   22  C  2  X    0.071581  -0.733364  -1.091706   0.105969  -0.112957
   23  C  2  Y    0.369417  -0.410486   0.833826   0.668271  -0.709266
   24  C  2  Z    0.607874  -0.945839  -1.818691   1.547222  -0.018106
   25  C  2 XX    0.018023   0.024631   0.061728   0.033162  -0.030759
   26  C  2 YY   -0.016628   0.019345  -0.041426   0.024257   0.010942
   27  C  2 ZZ   -0.001395  -0.043976  -0.020302  -0.057420   0.019817
   28  C  2 XY   -0.027684  -0.006611  -0.014842   0.005991   0.061629
   29  C  2 XZ   -0.018259  -0.043142  -0.033487  -0.003646  -0.019708
   30  C  2 YZ   -0.071357   0.012854  -0.014641   0.006018  -0.022293
   31  F  3  S    0.012649   0.005241   0.014727  -0.004145   0.032629
   32  F  3  S   -0.057779  -0.043457  -0.029757  -0.009860  -0.142823
   33  F  3  S    0.019938   0.135745  -0.182271   0.171048  -0.158393
   34  F  3  X    0.015486   0.080477  -0.007743   0.002572   0.036759
   35  F  3  Y    0.001541   0.028700   0.100385  -0.050789  -0.038363
   36  F  3  Z    0.010075   0.060116   0.081204  -0.195879   0.031078
   37  F  3  X    0.009838   0.031303   0.148652  -0.066956   0.134132
   38  F  3  Y   -0.020393  -0.014333  -0.003234  -0.083818   0.155349
   39  F  3  Z   -0.054177   0.080068   0.079975  -0.038859  -0.098805
   40  F  3 XX   -0.002371  -0.003088  -0.014849   0.000869  -0.001481
   41  F  3 YY    0.012858   0.000544   0.007401  -0.003699   0.003904
   42  F  3 ZZ   -0.010487   0.002544   0.007448   0.002830  -0.002424
   43  F  3 XY    0.011103   0.000381   0.013095  -0.001480  -0.032186
   44  F  3 XZ    0.004991  -0.002883   0.000897  -0.008311   0.017593
   45  F  3 YZ   -0.001493  -0.009668  -0.000147  -0.006919   0.016755
   46  H  4  S   -0.171098  -0.388434  -0.116178  -0.651899  -0.330463
   47  H  4  S   -0.395501   1.182207   1.639917  -0.091786  -0.522235
   48  H  4  X   -0.017868  -0.028685  -0.030590   0.015412  -0.024323
   49  H  4  Y   -0.028791  -0.005070   0.012867   0.005034  -0.025738
   50  H  4  Z   -0.001342  -0.079971  -0.060362  -0.037994   0.024175
   51  H  5  S   -0.614479  -0.349835  -0.508304   0.007838  -0.372210
   52  H  5  S    1.039304  -0.482980   0.107411   1.098446  -0.920187
   53  H  5  X    0.019921   0.006247   0.020174  -0.000879  -0.023942
   54  H  5  Y    0.055241  -0.005462   0.022365   0.026439  -0.026221
   55  H  5  Z    0.054907   0.010385   0.000519   0.068359  -0.000134
   56  F  6  S    0.013272   0.005094  -0.014855   0.004153   0.032674
   57  F  6  S   -0.058871  -0.043200   0.030535   0.009737  -0.142942
   58  F  6  S    0.012144   0.137836   0.180721  -0.170515  -0.159034
   59  F  6  X   -0.018819  -0.080591  -0.006655   0.002248  -0.036830
   60  F  6  Y   -0.009746  -0.027688   0.100889  -0.051433   0.038521
   61  F  6  Z    0.019885   0.058748  -0.081511   0.195885   0.031663
   62  F  6  X   -0.011913  -0.029635   0.149168  -0.066966  -0.134369
   63  F  6  Y    0.024387   0.014220  -0.003169  -0.083789  -0.155355
   64  F  6  Z   -0.062649   0.078873  -0.080741   0.038824  -0.099761
   65  F  6 XX   -0.001265  -0.002907   0.014864  -0.000868  -0.001495
   66  F  6 YY    0.013507   0.000402  -0.007417   0.003752   0.004029
   67  F  6 ZZ   -0.012242   0.002505  -0.007447  -0.002884  -0.002534
   68  F  6 XY    0.012197   0.000237  -0.013141   0.001527  -0.032129
   69  F  6 XZ   -0.006998   0.002883   0.000829  -0.008316  -0.017744
   70  F  6 YZ    0.000461   0.009660  -0.000278  -0.006842  -0.016737
   71  H  7  S   -0.115901  -0.388001   0.120659   0.651252  -0.330098
   72  H  7  S   -0.509396   1.162261  -1.652161   0.094749  -0.522144
   73  H  7  X    0.016692   0.028288  -0.030927   0.015471   0.024349
   74  H  7  Y    0.031909   0.005532   0.012467   0.005028   0.025730
   75  H  7  Z    0.004180  -0.079292   0.061319   0.037771   0.024306
   76  H  8  S   -0.680251  -0.344896   0.514251  -0.009882  -0.372527
   77  H  8  S    1.180460  -0.479361  -0.105137  -1.097934  -0.920469
   78  H  8  X   -0.022326  -0.006070   0.020277  -0.000917   0.023838
   79  H  8  Y   -0.064597   0.005490   0.022501   0.026542   0.026259
   80  H  8  Z    0.055005   0.010546  -0.000743  -0.068154  -0.000096

                     36         37         38         39         40
                    0.9135     0.9522     0.9648     1.0138     1.1281
                     A          A          A          A          A   
    1  C  1  S   -0.011807   0.000476   0.017076  -0.006724   0.030753
    2  C  1  S   -0.384185   0.004103   0.449770   0.289588   1.289091
    3  C  1  S    2.361345  -0.018397  -2.677877   0.189136  -4.937856
    4  C  1  X   -0.106212   0.049209   0.154553  -0.178309  -0.146229
    5  C  1  Y   -0.146816   0.052737   0.036674  -0.159860  -0.012255
    6  C  1  Z   -0.118782   0.066020   0.119927  -0.089846  -0.033945
    7  C  1  X    0.546686  -0.003813  -0.537999  -0.038747  -1.253922
    8  C  1  Y   -0.400281   0.174325   0.494473   0.117291   0.977053
    9  C  1  Z    0.012657  -0.201762  -0.365722  -0.107282  -0.453524
   10  C  1 XX    0.174732   0.056450   0.006161   0.029829   0.015133
   11  C  1 YY   -0.146614   0.051367  -0.066932   0.025053  -0.039582
   12  C  1 ZZ   -0.028119  -0.107818   0.060772  -0.054882   0.024449
   13  C  1 XY    0.075042   0.026802  -0.030987   0.085416   0.062552
   14  C  1 XZ   -0.020587  -0.162329  -0.108065   0.087263   0.001783
   15  C  1 YZ   -0.018638   0.097631  -0.101971   0.077296   0.036666
   16  C  2  S    0.011813   0.000490  -0.017068  -0.006719  -0.030755
   17  C  2  S    0.383945   0.005021  -0.450980   0.290660  -1.289215
   18  C  2  S   -2.360409  -0.021117   2.679974   0.186384   4.938387
   19  C  2  X   -0.106168  -0.049181   0.154474   0.178554  -0.145988
   20  C  2  Y   -0.147372  -0.052437   0.036794   0.160319  -0.012332
   21  C  2  Z    0.118418   0.065875  -0.119529  -0.089420   0.033862
   22  C  2  X    0.547201   0.004114  -0.538411   0.039360  -1.254743
   23  C  2  Y   -0.400722  -0.174303   0.492089  -0.117161   0.974796
   24  C  2  Z   -0.014850  -0.203570   0.366987  -0.107527   0.456999
   25  C  2 XX   -0.174503   0.057152  -0.006023   0.029912  -0.015041
   26  C  2 YY    0.146895   0.051066   0.067725   0.025494   0.039295
   27  C  2 ZZ    0.027609  -0.108217  -0.061702  -0.055406  -0.024254
   28  C  2 XY   -0.074809   0.026389   0.031414   0.085871  -0.062518
   29  C  2 XZ   -0.020312   0.162743  -0.107493  -0.087029   0.001484
   30  C  2 YZ   -0.018453  -0.096668  -0.101801  -0.077120   0.036850
   31  F  3  S   -0.035448  -0.003283   0.049428   0.043578   0.012644
   32  F  3  S    0.128864  -0.000596  -0.234304  -0.222277  -0.062422
   33  F  3  S    0.209907   0.029681  -0.142733   0.029537  -0.251928
   34  F  3  X    0.465742   0.080198  -0.048559  -0.331200   0.221130
   35  F  3  Y   -0.137366  -0.370741  -0.382191  -0.332751   0.264339
   36  F  3  Z    0.149032  -0.392314   0.258533   0.226995  -0.009266
   37  F  3  X   -0.754648  -0.142275   0.315533   0.607879  -0.181038
   38  F  3  Y    0.042869   0.417077   0.556245   0.528196  -0.369925
   39  F  3  Z   -0.031092   0.480621  -0.465223  -0.381624  -0.068947
   40  F  3 XX    0.019376  -0.004782   0.001968   0.027272  -0.049727
   41  F  3 YY    0.001025  -0.007622  -0.004266  -0.014449   0.004736
   42  F  3 ZZ   -0.020401   0.012404   0.002298  -0.012823   0.044991
   43  F  3 XY   -0.016871  -0.019761   0.009647   0.023078  -0.025163
   44  F  3 XZ    0.002632  -0.000749  -0.000878  -0.028215   0.045803
   45  F  3 YZ    0.008915  -0.008810   0.003550  -0.013611   0.030543
   46  H  4  S    0.158463  -0.003315  -0.309421   0.051035  -0.587975
   47  H  4  S    0.202225   0.137962  -0.326605   0.055710  -0.329917
   48  H  4  X   -0.049865   0.095108  -0.057024  -0.038299  -0.008256
   49  H  4  Y   -0.041074  -0.047054  -0.067709  -0.049688   0.017706
   50  H  4  Z   -0.010072  -0.052771   0.016730   0.001640   0.030219
   51  H  5  S    0.187089  -0.059342  -0.278787   0.078360  -0.419248
   52  H  5  S    0.170488  -0.122442   0.166490  -0.220678  -0.131683
   53  H  5  X    0.089105  -0.094935   0.013555  -0.021711   0.023534
   54  H  5  Y   -0.030676  -0.011342  -0.064818  -0.029019  -0.028115
   55  H  5  Z    0.024694   0.059278   0.065551   0.045524   0.012618
   56  F  6  S    0.035492  -0.003278  -0.049417   0.043537  -0.012623
   57  F  6  S   -0.129123  -0.000655   0.234133  -0.222034   0.062268
   58  F  6  S   -0.209950   0.029563   0.142870   0.029265   0.252125
   59  F  6  X    0.465475  -0.081745  -0.049075   0.330857   0.221628
   60  F  6  Y   -0.135473   0.374033  -0.380239   0.331802   0.264638
   61  F  6  Z   -0.150758  -0.390209  -0.261142   0.227876   0.010082
   62  F  6  X   -0.754437   0.144080   0.316298  -0.607345  -0.181782
   63  F  6  Y    0.041269  -0.420891   0.553249  -0.526462  -0.370768
   64  F  6  Z    0.032566   0.478166   0.468711  -0.383001   0.067767
   65  F  6 XX   -0.019371  -0.004757  -0.002007   0.027248   0.049769
   66  F  6 YY   -0.001138  -0.007675   0.004246  -0.014532  -0.004952
   67  F  6 ZZ    0.020509   0.012432  -0.002239  -0.012716  -0.044817
   68  F  6 XY    0.016774  -0.019828  -0.009724   0.022923   0.025025
   69  F  6 XZ    0.002720   0.000659  -0.000953   0.028244   0.045903
   70  F  6 YZ    0.008847   0.008668   0.003589   0.013559   0.030717
   71  H  7  S   -0.158582  -0.003947   0.308891   0.050818   0.587884
   72  H  7  S   -0.201978   0.137224   0.326629   0.055569   0.329953
   73  H  7  X   -0.050210  -0.094817  -0.057305   0.038313  -0.008192
   74  H  7  Y   -0.040992   0.047552  -0.067432   0.049645   0.017942
   75  H  7  Z    0.009726  -0.052609  -0.017179   0.001855  -0.030181
   76  H  8  S   -0.187237  -0.059822   0.277975   0.078180   0.419057
   77  H  8  S   -0.171247  -0.121092  -0.167478  -0.221115   0.131344
   78  H  8  X    0.089438   0.094706   0.013809   0.021730   0.023726
   79  H  8  Y   -0.030531   0.011613  -0.064534   0.028906  -0.027964
   80  H  8  Z   -0.024561   0.059668  -0.065525   0.045594  -0.012549

                     41         42         43         44         45
                    1.1710     1.1799     1.3040     1.3119     1.5058
                     A          A          A          A          A   
    1  C  1  S   -0.007310  -0.003481  -0.002290   0.000036   0.002744
    2  C  1  S   -0.348810  -0.029443  -0.022157  -0.010723   0.097748
    3  C  1  S    1.004587  -0.142568  -0.245191   0.130764  -0.454440
    4  C  1  X    0.035812  -0.104764  -0.015196   0.007877  -0.043637
    5  C  1  Y   -0.008193  -0.024642  -0.027841  -0.001966  -0.024417
    6  C  1  Z    0.050562   0.008131   0.005276   0.009366  -0.042039
    7  C  1  X    0.397492   0.610547  -0.355961   0.099436  -0.410916
    8  C  1  Y    0.181269   0.106525   0.346922   0.285307   0.332555
    9  C  1  Z   -1.087132  -0.324603   0.267307  -0.293444   0.682819
   10  C  1 XX   -0.005527  -0.020447   0.353506  -0.120239   0.021337
   11  C  1 YY   -0.064630  -0.029672  -0.321994  -0.127870  -0.229647
   12  C  1 ZZ    0.070158   0.050119  -0.031511   0.248109   0.208310
   13  C  1 XY   -0.064304   0.061055   0.086316  -0.170872  -0.077666
   14  C  1 XZ    0.019676  -0.026767  -0.183206   0.303736   0.252576
   15  C  1 YZ    0.040921   0.094839  -0.152043  -0.147079  -0.227882
   16  C  2  S    0.007315  -0.003436   0.002289   0.000040  -0.002735
   17  C  2  S    0.348732  -0.027479   0.022009  -0.010227  -0.097767
   18  C  2  S   -1.004281  -0.149587   0.245806   0.127664   0.454004
   19  C  2  X    0.035408   0.104933  -0.015271  -0.007691  -0.043705
   20  C  2  Y   -0.008183   0.024602  -0.027825   0.002134  -0.024579
   21  C  2  Z   -0.050690   0.008073  -0.005291   0.009327   0.042024
   22  C  2  X    0.399793  -0.607946  -0.356508  -0.096911  -0.410526
   23  C  2  Y    0.178543  -0.105815   0.346463  -0.286214   0.335658
   24  C  2  Z    1.089381  -0.320871  -0.267681  -0.291436  -0.681372
   25  C  2 XX    0.005627  -0.020374  -0.354257  -0.118515  -0.021610
   26  C  2 YY    0.064610  -0.028897   0.322416  -0.130041   0.231297
   27  C  2 ZZ   -0.070238   0.049270   0.031841   0.248555  -0.209687
   28  C  2 XY    0.064133   0.061189  -0.086571  -0.169136   0.076642
   29  C  2 XZ    0.020087   0.027063  -0.185119  -0.303210   0.252964
   30  C  2 YZ    0.041600  -0.095038  -0.150102   0.146636  -0.226627
   31  F  3  S   -0.001328   0.005586   0.000138  -0.002788   0.010445
   32  F  3  S   -0.004297  -0.050275  -0.019600   0.023633  -0.101459
   33  F  3  S    0.128866   0.130427   0.029158  -0.013376   0.035130
   34  F  3  X   -0.091086  -0.411598  -0.220402  -0.026028   0.032486
   35  F  3  Y    0.296995   0.283336   0.160725  -0.203243   0.030751
   36  F  3  Z    0.475260  -0.312458  -0.119331  -0.216424  -0.040567
   37  F  3  X    0.084020   0.663382   0.357737   0.056850  -0.005429
   38  F  3  Y   -0.485325  -0.420274  -0.299564   0.356495  -0.124867
   39  F  3  Z   -0.771179   0.485095   0.254065   0.411857   0.112436
   40  F  3 XX    0.010817   0.056183   0.096084   0.014042   0.034007
   41  F  3 YY   -0.031446  -0.027765  -0.029033   0.062740  -0.077224
   42  F  3 ZZ    0.020629  -0.028417  -0.067051  -0.076782   0.043216
   43  F  3 XY   -0.027775  -0.005722  -0.018005   0.067735  -0.079771
   44  F  3 XZ   -0.052123   0.004111   0.015733   0.069675  -0.018402
   45  F  3 YZ   -0.020440   0.011770   0.064438   0.020984   0.032803
   46  H  4  S   -0.103272   0.081331   0.092802   0.065278   0.165660
   47  H  4  S   -0.317798   0.180733   0.219620   0.113464   0.344489
   48  H  4  X    0.016214  -0.037273  -0.176294  -0.128357   0.240254
   49  H  4  Y    0.046160  -0.014641  -0.110732   0.004474  -0.260861
   50  H  4  Z    0.022892  -0.017975   0.021943   0.042898  -0.137748
   51  H  5  S    0.333447  -0.132130   0.019281  -0.101222  -0.085968
   52  H  5  S    0.406474  -0.051487  -0.025383  -0.213250  -0.082157
   53  H  5  X   -0.019416  -0.064646   0.106601   0.172749  -0.235563
   54  H  5  Y   -0.008865   0.004917  -0.053318   0.031882   0.019786
   55  H  5  Z    0.071924  -0.017202   0.055862  -0.142100   0.078998
   56  F  6  S    0.001316   0.005591  -0.000124  -0.002724  -0.010422
   57  F  6  S    0.004425  -0.050228   0.019485   0.023037   0.101264
   58  F  6  S   -0.129363   0.129725  -0.029068  -0.013080  -0.035080
   59  F  6  X   -0.092694   0.411223  -0.220288   0.026991   0.032321
   60  F  6  Y    0.298864  -0.281393   0.161295   0.203433   0.030625
   61  F  6  Z   -0.472560  -0.315138   0.118695  -0.216976   0.040557
   62  F  6  X    0.086515  -0.663089   0.357371  -0.058645  -0.005246
   63  F  6  Y   -0.488248   0.417132  -0.300397  -0.356978  -0.124411
   64  F  6  Z    0.766888   0.489304  -0.252889   0.413006  -0.112731
   65  F  6 XX   -0.010999   0.056132  -0.095954   0.014582  -0.033851
   66  F  6 YY    0.031587  -0.027599   0.028890   0.062771   0.076901
   67  F  6 ZZ   -0.020588  -0.028533   0.067064  -0.077353  -0.043051
   68  F  6 XY    0.027898  -0.005641   0.018295   0.068008   0.079843
   69  F  6 XZ   -0.051977  -0.004347   0.015485  -0.069707  -0.018151
   70  F  6 YZ   -0.020155  -0.011864   0.064116  -0.020766   0.033191
   71  H  7  S    0.102840   0.081524  -0.092475   0.065888  -0.165767
   72  H  7  S    0.316910   0.181934  -0.218964   0.114989  -0.344596
   73  H  7  X    0.015959   0.037292  -0.175571   0.129322   0.240352
   74  H  7  Y    0.046167   0.014808  -0.110669  -0.003864  -0.261070
   75  H  7  Z   -0.022712  -0.018004  -0.022149   0.042936   0.136790
   76  H  8  S   -0.332905  -0.133542  -0.019819  -0.101624   0.086298
   77  H  8  S   -0.405771  -0.052926   0.024300  -0.213688   0.082599
   78  H  8  X   -0.019450   0.064549   0.105551  -0.173317  -0.235875
   79  H  8  Y   -0.008575  -0.004885  -0.053191  -0.031268   0.020150
   80  H  8  Z   -0.071764  -0.017527  -0.056696  -0.142071  -0.078697

                     46         47         48         49         50
                    1.6030     1.6470     1.7407     1.7558     1.8541
                     A          A          A          A          A   
    1  C  1  S    0.005629  -0.024082  -0.002887  -0.007544   0.002294
    2  C  1  S   -0.169418   0.195292   0.071492  -0.202741  -0.108426
    3  C  1  S    0.502235   0.340064  -0.235392   1.112138   0.163385
    4  C  1  X   -0.108781   0.157844   0.004955  -0.009465  -0.104629
    5  C  1  Y    0.032610  -0.152919  -0.008349  -0.074139  -0.022838
    6  C  1  Z   -0.027895  -0.006761   0.060824   0.006684   0.059966
    7  C  1  X    0.343330  -0.315759   0.108004   0.326740   0.545624
    8  C  1  Y    0.507559   0.550619   0.018597   0.099536   0.425562
    9  C  1  Z   -0.005598   0.011156  -0.351261  -0.107840  -0.494157
   10  C  1 XX    0.365163  -0.134413   0.165256  -0.289924  -0.113713
   11  C  1 YY   -0.327066  -0.161724   0.126757   0.250708   0.182666
   12  C  1 ZZ   -0.038097   0.296138  -0.292013   0.039215  -0.068953
   13  C  1 XY   -0.147744   0.445062   0.206450  -0.115806  -0.029858
   14  C  1 XZ   -0.091031  -0.052068   0.332162  -0.263427  -0.136837
   15  C  1 YZ   -0.242760  -0.098055  -0.233812  -0.294882  -0.238383
   16  C  2  S    0.005641  -0.024112  -0.002794   0.007550   0.002224
   17  C  2  S   -0.169279   0.194861   0.073112   0.203010  -0.119674
   18  C  2  S    0.501805   0.343160  -0.245427  -1.111794   0.216256
   19  C  2  X    0.108819  -0.157919  -0.004870  -0.010030   0.100296
   20  C  2  Y   -0.032553   0.153119   0.007511  -0.074206   0.019340
   21  C  2  Z   -0.027963  -0.006234   0.060862  -0.007403   0.043348
   22  C  2  X   -0.343497   0.314416  -0.104707   0.329236  -0.519122
   23  C  2  Y   -0.507427  -0.549671  -0.017289   0.099812  -0.393095
   24  C  2  Z   -0.007401   0.009191  -0.349924   0.110762  -0.281999
   25  C  2 XX    0.365038  -0.134471   0.167160   0.289104  -0.131326
   26  C  2 YY   -0.328131  -0.161975   0.123822  -0.250934   0.149161
   27  C  2 ZZ   -0.036907   0.296446  -0.290982  -0.038170  -0.017835
   28  C  2 XY   -0.147837   0.444852   0.208616   0.115215  -0.058675
   29  C  2 XZ    0.090620   0.053755  -0.333096  -0.261614   0.141868
   30  C  2 YZ    0.241268   0.096216   0.233717  -0.298025   0.216077
   31  F  3  S   -0.015145  -0.002294   0.026769   0.039463  -0.023897
   32  F  3  S    0.107232   0.085117  -0.191557  -0.305516   0.175410
   33  F  3  S    0.011011  -0.155924   0.120950   0.253238  -0.040187
   34  F  3  X   -0.139374   0.076889   0.097904   0.180994  -0.177123
   35  F  3  Y   -0.044734  -0.064607   0.089851   0.158905  -0.061671
   36  F  3  Z    0.053593  -0.003145  -0.134330  -0.085286   0.006509
   37  F  3  X    0.150689  -0.081003  -0.028095  -0.156687   0.268974
   38  F  3  Y    0.156868   0.218065  -0.070207  -0.192838   0.022867
   39  F  3  Z   -0.075081  -0.050050   0.181994   0.052365   0.102290
   40  F  3 XX   -0.135070   0.021877  -0.032953   0.033746   0.063184
   41  F  3 YY    0.114302  -0.049163   0.029595   0.021899  -0.033281
   42  F  3 ZZ    0.020768   0.027286   0.003358  -0.055645  -0.029902
   43  F  3 XY    0.072567   0.038874   0.015376   0.019758  -0.059613
   44  F  3 XZ   -0.007939  -0.027280  -0.052542   0.006452  -0.004010
   45  F  3 YZ   -0.106708   0.015159  -0.011160  -0.045223   0.035298
   46  H  4  S   -0.051023  -0.186472   0.404478   0.130253   0.072503
   47  H  4  S   -0.066055  -0.036040   0.074204   0.021511   0.119531
   48  H  4  X    0.178827  -0.068893   0.030667  -0.113918   0.180955
   49  H  4  Y    0.080934   0.166270  -0.126876  -0.044107   0.338491
   50  H  4  Z   -0.015893  -0.007403   0.206295   0.055304   0.104028
   51  H  5  S   -0.171329  -0.232793  -0.134553   0.432038  -0.342746
   52  H  5  S   -0.254675  -0.085128  -0.016169   0.083971  -0.171685
   53  H  5  X   -0.187747  -0.137432  -0.121627  -0.121445   0.263069
   54  H  5  Y    0.151088   0.181017   0.066925  -0.228417  -0.021072
   55  H  5  Z   -0.149469  -0.017696   0.117043   0.038432   0.240453
   56  F  6  S   -0.015139  -0.002271   0.026478  -0.039494  -0.022770
   57  F  6  S    0.107249   0.084835  -0.189151   0.305370   0.171849
   58  F  6  S    0.010845  -0.155561   0.118677  -0.252870  -0.052390
   59  F  6  X    0.139261  -0.077006  -0.096650   0.180904   0.170557
   60  F  6  Y    0.044582   0.064620  -0.088291   0.158951   0.065258
   61  F  6  Z    0.053748  -0.002940  -0.134054   0.086629  -0.015807
   62  F  6  X   -0.150569   0.081291   0.026744  -0.155566  -0.268666
   63  F  6  Y   -0.156897  -0.217878   0.068240  -0.193210  -0.041950
   64  F  6  Z   -0.075685  -0.050708   0.181935  -0.054096   0.151100
   65  F  6 XX   -0.135158   0.021933  -0.032967  -0.033764   0.054599
   66  F  6 YY    0.113689  -0.049038   0.029312  -0.021310  -0.029625
   67  F  6 ZZ    0.021469   0.027105   0.003655   0.055073  -0.024974
   68  F  6 XY    0.072822   0.038707   0.015200  -0.019387  -0.058501
   69  F  6 XZ    0.008163   0.027314   0.052510   0.005423   0.015448
   70  F  6 YZ    0.107165  -0.015502   0.010890  -0.045502  -0.039624
   71  H  7  S   -0.051188  -0.186352   0.403460  -0.133131   0.152786
   72  H  7  S   -0.066124  -0.036186   0.074519  -0.021790   0.187232
   73  H  7  X   -0.178785   0.069106  -0.031819  -0.113024  -0.188580
   74  H  7  Y   -0.081304  -0.166486   0.125466  -0.044850  -0.368789
   75  H  7  Z   -0.016184  -0.007886   0.206242  -0.056944   0.147957
   76  H  8  S   -0.171442  -0.232478  -0.137610  -0.429910  -0.389970
   77  H  8  S   -0.254650  -0.085235  -0.017238  -0.083868  -0.215482
   78  H  8  X    0.187423   0.137562   0.120377  -0.120934  -0.279031
   79  H  8  Y   -0.150516  -0.180899  -0.068357  -0.227329   0.034467
   80  H  8  Z   -0.149931  -0.018411   0.116570  -0.039567   0.300340

                     51         52         53         54         55
                    1.8547     1.9005     1.9271     1.9387     1.9788
                     A          A          A          A          A   
    1  C  1  S   -0.000285  -0.000613   0.021778  -0.048050   0.012219
    2  C  1  S    0.078511   0.066708   0.109688  -0.168003   0.189317
    3  C  1  S   -0.322580  -0.120318  -1.255336   2.302888  -0.767944
    4  C  1  X   -0.016314   0.064077  -0.103097   0.145189   0.117771
    5  C  1  Y   -0.019743   0.033204   0.073157  -0.155199  -0.012270
    6  C  1  Z    0.097562  -0.007747   0.047890   0.010834   0.064946
    7  C  1  X    0.120978  -0.031535  -0.551660   0.621815   0.460402
    8  C  1  Y    0.147085   0.096496   0.368462  -0.846894   0.447413
    9  C  1  Z   -1.263827  -0.122808   0.304846   0.001035   0.081194
   10  C  1 XX    0.127089   0.093106   0.036199   0.288995  -0.012926
   11  C  1 YY    0.178631  -0.234995   0.067050  -0.009290  -0.016431
   12  C  1 ZZ   -0.305721   0.141889  -0.103249  -0.279704   0.029357
   13  C  1 XY    0.179447  -0.075934   0.174230  -0.038618  -0.104984
   14  C  1 XZ    0.048899   0.131282  -0.040482   0.119076  -0.302024
   15  C  1 YZ   -0.115940   0.135766  -0.189742   0.048393  -0.172640
   16  C  2  S   -0.000108  -0.000546  -0.021801   0.048032   0.012255
   17  C  2  S   -0.059633   0.066741  -0.110381   0.167335   0.189725
   18  C  2  S    0.291293  -0.122231   1.257164  -2.300435  -0.770842
   19  C  2  X   -0.033342  -0.063818  -0.102518   0.145836  -0.117873
   20  C  2  Y   -0.022996  -0.033081   0.073491  -0.154920   0.011834
   21  C  2  Z   -0.106140  -0.007552  -0.047571  -0.011326   0.064921
   22  C  2  X    0.207752   0.030006  -0.551498   0.621149  -0.460660
   23  C  2  Y    0.208721  -0.098727   0.370553  -0.847436  -0.449221
   24  C  2  Z    1.326967  -0.130482  -0.303478  -0.004791   0.079748
   25  C  2 XX   -0.106945   0.091425  -0.036441  -0.289702  -0.013662
   26  C  2 YY   -0.205939  -0.232926  -0.064730   0.010134  -0.017578
   27  C  2 ZZ    0.312884   0.141501   0.101171   0.279568   0.031239
   28  C  2 XY   -0.172562  -0.075849  -0.173457   0.038758  -0.106722
   29  C  2 XZ    0.024650  -0.130685  -0.041501   0.119607   0.302063
   30  C  2 YZ   -0.155371  -0.136377  -0.189608   0.048061   0.172582
   31  F  3  S   -0.005135   0.023499  -0.018201   0.029780   0.052529
   32  F  3  S    0.004410  -0.252169   0.236379  -0.531496  -0.908221
   33  F  3  S    0.087282   0.276720  -0.354825   0.919452   1.489854
   34  F  3  X   -0.028385   0.087210  -0.054346   0.028623  -0.010206
   35  F  3  Y    0.023937   0.038134  -0.011783  -0.033437   0.002972
   36  F  3  Z    0.139220  -0.023068   0.034706  -0.003184  -0.024119
   37  F  3  X   -0.022220  -0.136704   0.185788  -0.297394  -0.311354
   38  F  3  Y   -0.112367   0.012224   0.032160  -0.001883  -0.163083
   39  F  3  Z   -0.306114   0.084958  -0.000547   0.169987   0.201019
   40  F  3 XX    0.047121   0.000740   0.134199   0.039641  -0.207281
   41  F  3 YY   -0.016436   0.102749  -0.023270   0.049833   0.083704
   42  F  3 ZZ   -0.030684  -0.103488  -0.110929  -0.089473   0.123577
   43  F  3 XY   -0.002513   0.118301   0.105917  -0.072769  -0.146648
   44  F  3 XZ    0.075821   0.155324   0.126871   0.156352   0.061271
   45  F  3 YZ   -0.027758  -0.039703   0.045437   0.047027   0.026401
   46  H  4  S   -0.498262   0.011999  -0.093575   0.102014   0.075825
   47  H  4  S   -0.421365   0.119856   0.266206   0.032134   0.100908
   48  H  4  X   -0.062048   0.002933   0.415640  -0.131330  -0.269179
   49  H  4  Y   -0.205038   0.322043   0.279399   0.307889   0.014614
   50  H  4  Z   -0.288132   0.075110  -0.138701   0.019096   0.085690
   51  H  5  S    0.312102   0.115066  -0.046530   0.051311   0.004385
   52  H  5  S    0.279208  -0.168153  -0.163483  -0.072698  -0.034532
   53  H  5  X   -0.124741  -0.225281   0.128483  -0.370358   0.043328
   54  H  5  Y    0.093354  -0.286809  -0.257099   0.046684   0.058272
   55  H  5  Z   -0.383872   0.331016   0.200771   0.195504   0.006852
   56  F  6  S    0.009050   0.023575   0.018020  -0.030029   0.052463
   57  F  6  S   -0.033849  -0.252230  -0.233796   0.534553  -0.906635
   58  F  6  S   -0.078573   0.276078   0.351127  -0.923140   1.486851
   59  F  6  X   -0.057152  -0.087827  -0.053962   0.029398   0.010009
   60  F  6  Y    0.013856  -0.038854  -0.011553  -0.033007  -0.003021
   61  F  6  Z   -0.138445  -0.022991  -0.034789   0.003180  -0.024282
   62  F  6  X    0.022131   0.136963   0.184502  -0.299270   0.310933
   63  F  6  Y   -0.108059  -0.011205   0.031919  -0.001760   0.162106
   64  F  6  Z    0.285401   0.083042   0.000285  -0.170292   0.201172
   65  F  6 XX   -0.056548   0.000545  -0.133918  -0.038928  -0.207587
   66  F  6 YY    0.022093   0.102090   0.022582  -0.050806   0.083851
   67  F  6 ZZ    0.034455  -0.102635   0.111336   0.089733   0.123736
   68  F  6 XY    0.012399   0.118557  -0.106482   0.071887  -0.146204
   69  F  6 XZ    0.073545  -0.154028   0.127336   0.157396  -0.061034
   70  F  6 YZ   -0.021659   0.041340   0.044761   0.046073  -0.026366
   71  H  7  S    0.479947   0.010318   0.093733  -0.102048   0.075840
   72  H  7  S    0.397085   0.116751  -0.266874  -0.032237   0.100556
   73  H  7  X   -0.032009  -0.001026   0.414619  -0.132558   0.270037
   74  H  7  Y   -0.149395  -0.319291   0.280673   0.308124  -0.013793
   75  H  7  Z    0.267092   0.073579   0.139478  -0.018279   0.085975
   76  H  8  S   -0.252114   0.117280   0.045778  -0.052693   0.004499
   77  H  8  S   -0.248654  -0.165858   0.164217   0.072573  -0.034041
   78  H  8  X   -0.079487   0.225085   0.127924  -0.371980  -0.043518
   79  H  8  Y    0.088860   0.285383  -0.257805   0.046145  -0.058788
   80  H  8  Z    0.341057   0.328749  -0.202768  -0.195933   0.006130

                     56         57         58         59         60
                    2.0739     2.0955     2.1910     2.2892     2.3040
                     A          A          A          A          A   
    1  C  1  S    0.015763   0.006423  -0.035143  -0.003062  -0.007350
    2  C  1  S   -0.439279   0.105353   0.002961   0.093016   0.013753
    3  C  1  S    1.111109  -0.522952   0.991881  -0.300731   0.225453
    4  C  1  X   -0.232430   0.049155   0.063344   0.202866   0.008559
    5  C  1  Y    0.058902  -0.044491  -0.110498   0.170479  -0.107944
    6  C  1  Z   -0.070386  -0.002018   0.053378   0.045269  -0.190211
    7  C  1  X   -0.448291   0.330968   0.067362   0.554302   0.052587
    8  C  1  Y    0.079431   0.098684  -0.365835   0.379047  -0.224738
    9  C  1  Z   -0.370253   0.196834  -0.119436   0.036903  -0.509122
   10  C  1 XX   -0.072362  -0.273414   0.022884   0.203318   0.092590
   11  C  1 YY   -0.004976   0.065024   0.074746  -0.167334  -0.146397
   12  C  1 ZZ    0.077338   0.208390  -0.097631  -0.035984   0.053807
   13  C  1 XY    0.401841  -0.092559  -0.310189   0.246067  -0.070786
   14  C  1 XZ    0.085366   0.091497   0.210724   0.052626  -0.308534
   15  C  1 YZ    0.188762  -0.170449  -0.143803   0.129556  -0.037531
   16  C  2  S   -0.015779   0.006475   0.035133  -0.003203   0.007295
   17  C  2  S    0.439448   0.103814  -0.003088   0.092395  -0.012220
   18  C  2  S   -1.111249  -0.519369  -0.991213  -0.293901  -0.229916
   19  C  2  X   -0.232535  -0.048255   0.063560  -0.202933   0.005119
   20  C  2  Y    0.058586   0.044303  -0.110128  -0.168803  -0.111603
   21  C  2  Z    0.070578  -0.001954  -0.053863   0.041443   0.190453
   22  C  2  X   -0.448641  -0.328995   0.068568  -0.555902   0.043960
   23  C  2  Y    0.077809  -0.100380  -0.365567  -0.375273  -0.233255
   24  C  2  Z    0.370901   0.194203   0.118201   0.026250   0.509065
   25  C  2 XX    0.071462  -0.273609  -0.023126   0.205218  -0.089371
   26  C  2 YY    0.003979   0.064087  -0.073887  -0.169263   0.144274
   27  C  2 ZZ   -0.075441   0.209522   0.097014  -0.035955  -0.054903
   28  C  2 XY   -0.402343  -0.090595   0.309228   0.245443   0.075811
   29  C  2 XZ    0.083167  -0.092124   0.211582  -0.046261  -0.309495
   30  C  2 YZ    0.189702   0.169618  -0.144350  -0.129968  -0.039235
   31  F  3  S    0.041482   0.020136   0.024718   0.038016   0.022035
   32  F  3  S   -0.812156  -0.412001  -0.396610  -0.552309  -0.319042
   33  F  3  S    1.435247   0.749273   0.666772   0.890105   0.509806
   34  F  3  X   -0.057768  -0.010768   0.033391   0.063384   0.060575
   35  F  3  Y    0.010619   0.022672  -0.004824   0.040145   0.001164
   36  F  3  Z    0.012930   0.051013  -0.045760  -0.047067  -0.000579
   37  F  3  X   -0.237326  -0.115773  -0.147500  -0.129197  -0.138754
   38  F  3  Y   -0.200438  -0.155252  -0.051039  -0.111069  -0.015433
   39  F  3  Z    0.139992   0.043309   0.104709   0.127976  -0.010303
   40  F  3 XX   -0.174652   0.105664   0.159662   0.084687   0.186648
   41  F  3 YY    0.139881   0.018968  -0.346107  -0.082980   0.118977
   42  F  3 ZZ    0.034771  -0.124632   0.186445  -0.001707  -0.305625
   43  F  3 XY   -0.094191  -0.022553  -0.221173  -0.061086  -0.154599
   44  F  3 XZ    0.134423   0.133816  -0.029555  -0.047623  -0.115854
   45  F  3 YZ   -0.030415   0.228830  -0.003110  -0.053918   0.054283
   46  H  4  S    0.137342   0.013404   0.034185   0.036130  -0.082318
   47  H  4  S    0.069944   0.020282   0.039034   0.074266  -0.320857
   48  H  4  X    0.136179   0.447250  -0.041400   0.348798   0.373512
   49  H  4  Y   -0.161219  -0.184483   0.167147   0.168386   0.146097
   50  H  4  Z    0.014461  -0.239018  -0.049655  -0.014667   0.115512
   51  H  5  S    0.159088   0.018771   0.050892  -0.066146   0.035781
   52  H  5  S    0.241536   0.118482  -0.047656  -0.162402   0.082376
   53  H  5  X    0.193006  -0.186396   0.421615   0.379848  -0.014992
   54  H  5  Y   -0.130608   0.076638  -0.039568  -0.136063   0.272902
   55  H  5  Z   -0.016464   0.056978  -0.106343  -0.314007  -0.330666
   56  F  6  S   -0.041469   0.020280  -0.024744   0.038372  -0.021383
   57  F  6  S    0.811731  -0.414915   0.397222  -0.557710   0.309652
   58  F  6  S   -1.434390   0.754536  -0.668057   0.899097  -0.494838
   59  F  6  X   -0.057715   0.010984   0.033286  -0.064303   0.059311
   60  F  6  Y    0.010614  -0.022927  -0.005131  -0.039866   0.000476
   61  F  6  Z   -0.012647   0.051139   0.045773  -0.047082  -0.000167
   62  F  6  X   -0.237368   0.116656  -0.147521   0.131677  -0.136251
   63  F  6  Y   -0.199526   0.155888  -0.050615   0.110769  -0.013698
   64  F  6  Z   -0.140815   0.044088  -0.105083   0.128051   0.012266
   65  F  6 XX    0.175409   0.105260  -0.159556   0.087388  -0.184291
   66  F  6 YY   -0.139796   0.020763   0.346096  -0.080911  -0.120321
   67  F  6 ZZ   -0.035613  -0.126022  -0.186541  -0.006477   0.304611
   68  F  6 XY    0.093590  -0.022502   0.221800  -0.063410   0.153041
   69  F  6 XZ    0.134329  -0.134728  -0.029084   0.049067  -0.114172
   70  F  6 YZ   -0.031630  -0.227891  -0.000646   0.052459   0.053840
   71  H  7  S   -0.137474   0.013683  -0.034329   0.035072   0.082759
   72  H  7  S   -0.070079   0.020479  -0.039278   0.068572   0.321898
   73  H  7  X    0.134152  -0.447815  -0.041054  -0.355135   0.367922
   74  H  7  Y   -0.160656   0.185609   0.167380  -0.170425   0.142992
   75  H  7  Z   -0.015763  -0.238670   0.050240  -0.013416  -0.115070
   76  H  8  S   -0.159322   0.019635  -0.050881  -0.064977  -0.037074
   77  H  8  S   -0.241557   0.119889   0.047893  -0.160316  -0.085206
   78  H  8  X    0.193638   0.185768   0.422524  -0.378957  -0.020713
   79  H  8  Y   -0.130743  -0.076146  -0.039795   0.132142   0.273727
   80  H  8  Z    0.015923   0.056672   0.106667  -0.318950   0.325595

                     61         62         63         64         65
                    2.3477     2.3561     2.3893     2.4057     2.5218
                     A          A          A          A          A   
    1  C  1  S   -0.000586  -0.033607  -0.002922  -0.006898   0.009631
    2  C  1  S   -0.054490  -0.078099  -0.013429  -0.064744  -0.099439
    3  C  1  S   -0.008456   1.222333   0.086941   0.437599  -0.250012
    4  C  1  X   -0.010064   0.075021   0.022515   0.048859   0.057800
    5  C  1  Y   -0.019066  -0.056579   0.064274  -0.015611  -0.114668
    6  C  1  Z    0.005543  -0.064321  -0.012375  -0.216821  -0.053252
    7  C  1  X    0.167542   0.356966   0.056558   0.236620   0.060248
    8  C  1  Y   -0.079020  -0.298404   0.047064  -0.108109  -0.400759
    9  C  1  Z   -0.059943  -0.448787  -0.123728  -0.230521  -0.112587
   10  C  1 XX    0.065288   0.111844   0.056943   0.076923   0.028162
   11  C  1 YY   -0.157378   0.151732  -0.015738  -0.012408  -0.241203
   12  C  1 ZZ    0.092089  -0.263576  -0.041205  -0.064515   0.213041
   13  C  1 XY    0.059344  -0.264823   0.029896  -0.070777   0.171021
   14  C  1 XZ   -0.051486  -0.138992  -0.030996  -0.172507  -0.026068
   15  C  1 YZ   -0.100189   0.189004   0.034657   0.065950  -0.122588
   16  C  2  S   -0.000592   0.033592  -0.002937   0.006897   0.009857
   17  C  2  S   -0.054323   0.078033  -0.013625   0.064586  -0.101648
   18  C  2  S   -0.008994  -1.222058   0.088032  -0.437316  -0.247188
   19  C  2  X    0.010056   0.074950  -0.022691   0.048786  -0.057152
   20  C  2  Y    0.018770  -0.056992  -0.064344  -0.016586   0.115444
   21  C  2  Z    0.006039   0.064016  -0.013170   0.216763  -0.052291
   22  C  2  X   -0.167369   0.356532  -0.057306   0.236020  -0.061922
   23  C  2  Y    0.078670  -0.300087  -0.046516  -0.109350   0.403846
   24  C  2  Z   -0.058614   0.447363  -0.123780   0.229744  -0.111286
   25  C  2 XX    0.065088  -0.111733   0.057136  -0.076665   0.027888
   26  C  2 YY   -0.157556  -0.153060  -0.015482   0.011848  -0.243388
   27  C  2 ZZ    0.092468   0.264793  -0.041654   0.064816   0.215500
   28  C  2 XY    0.059179   0.265587   0.029678   0.071472   0.173023
   29  C  2 XZ    0.051101  -0.138030   0.031435  -0.172220   0.026522
   30  C  2 YZ    0.099011   0.187500  -0.034767   0.065553   0.121968
   31  F  3  S   -0.001531   0.017376  -0.000427   0.005759  -0.003776
   32  F  3  S    0.020834  -0.276398   0.020878  -0.072484   0.095951
   33  F  3  S   -0.016885   0.488746  -0.042594   0.114469  -0.188423
   34  F  3  X   -0.030552   0.046008  -0.006515   0.024635  -0.021996
   35  F  3  Y    0.020856   0.033793   0.000838   0.014238   0.045571
   36  F  3  Z   -0.016285   0.005145  -0.013435   0.002525  -0.022380
   37  F  3  X    0.074987  -0.155908   0.033520  -0.057421   0.102505
   38  F  3  Y   -0.052773  -0.079538   0.009730  -0.020398  -0.112718
   39  F  3  Z    0.035764  -0.010879   0.025707  -0.020434   0.034392
   40  F  3 XX   -0.130491  -0.064093  -0.237143   0.170194  -0.222173
   41  F  3 YY   -0.347028  -0.060949   0.220184  -0.337398   0.355606
   42  F  3 ZZ    0.477519   0.125042   0.016959   0.167204  -0.133433
   43  F  3 XY    0.331190   0.269269   0.200943   0.203817  -0.052529
   44  F  3 XZ    0.202157  -0.041304  -0.326225   0.396227  -0.153287
   45  F  3 YZ    0.047063   0.471696   0.514578  -0.282474  -0.226568
   46  H  4  S    0.010619   0.015506   0.017901  -0.048643   0.089012
   47  H  4  S    0.021939  -0.197518   0.084730  -0.236236   0.143348
   48  H  4  X    0.056314   0.152582  -0.020562   0.162716   0.050487
   49  H  4  Y   -0.204029  -0.213730   0.073831  -0.133813  -0.329442
   50  H  4  Z   -0.034165  -0.105166   0.003006   0.160574  -0.244673
   51  H  5  S   -0.029282   0.143922  -0.062851   0.086314   0.088825
   52  H  5  S    0.010205   0.122694  -0.124586   0.140430   0.114372
   53  H  5  X    0.170814   0.050773   0.035908  -0.051119   0.268076
   54  H  5  Y   -0.131819   0.011131  -0.117203   0.184520  -0.171306
   55  H  5  Z    0.150895   0.060183  -0.049771  -0.003947   0.323489
   56  F  6  S   -0.001564  -0.017377  -0.000432  -0.005745  -0.003806
   57  F  6  S    0.021352   0.276454   0.021030   0.072302   0.096051
   58  F  6  S   -0.017769  -0.488806  -0.042902  -0.114146  -0.188031
   59  F  6  X    0.030618   0.046098   0.006478   0.024658   0.022101
   60  F  6  Y   -0.020820   0.033731  -0.000841   0.014198  -0.045205
   61  F  6  Z   -0.016384  -0.005093  -0.013428  -0.002504  -0.022475
   62  F  6  X   -0.075198  -0.156184  -0.033496  -0.057523  -0.102292
   63  F  6  Y    0.052657  -0.079397  -0.009783  -0.020377   0.112085
   64  F  6  Z    0.036008   0.010722   0.025625   0.020456   0.034890
   65  F  6 XX   -0.130738   0.063611  -0.236706  -0.170891  -0.223055
   66  F  6 YY   -0.347745   0.057849   0.222352   0.339697   0.352395
   67  F  6 ZZ    0.478483  -0.121460   0.014354  -0.168807  -0.129340
   68  F  6 XY    0.332655  -0.268741   0.200930  -0.204196  -0.052135
   69  F  6 XZ   -0.201355  -0.042092   0.325393   0.396163   0.153391
   70  F  6 YZ   -0.050837   0.472537  -0.513087  -0.282212   0.226662
   71  H  7  S    0.010849  -0.015447   0.017882   0.048674   0.088977
   72  H  7  S    0.022655   0.197678   0.084408   0.236532   0.142818
   73  H  7  X   -0.055501   0.152415   0.020315   0.162599  -0.049956
   74  H  7  Y    0.204632  -0.213999  -0.073307  -0.133570   0.328152
   75  H  7  Z   -0.033871   0.104406   0.003189  -0.161005  -0.242277
   76  H  8  S   -0.029322  -0.144249  -0.062609  -0.086544   0.088321
   77  H  8  S    0.010031  -0.122975  -0.124328  -0.140969   0.112910
   78  H  8  X   -0.170894   0.050133  -0.035650  -0.051525  -0.266600
   79  H  8  Y    0.131901   0.011688   0.116891   0.184776   0.170797
   80  H  8  Z    0.152187  -0.060395  -0.049045   0.004246   0.322112

                     66         67         68         69         70
                    2.5512     2.7060     2.7141     2.8855     2.8993
                     A          A          A          A          A   
    1  C  1  S   -0.027734   0.049621   0.015168  -0.084035  -0.015934
    2  C  1  S    0.382418  -0.191103  -0.115922   0.594441   0.003748
    3  C  1  S   -0.741535  -0.693524  -0.154933   0.568979   0.509815
    4  C  1  X    0.087957   0.080280  -0.031177  -0.145767  -0.024258
    5  C  1  Y    0.117921  -0.026719  -0.163886   0.275490   0.081248
    6  C  1  Z   -0.063575  -0.085777   0.158625   0.214529  -0.013687
    7  C  1  X   -0.346946   0.074591   0.002198  -0.247156   0.156013
    8  C  1  Y    0.484313   0.012215  -0.169704  -0.041113  -0.004405
    9  C  1  Z    0.059136  -0.118176   0.215227   0.143353  -0.570670
   10  C  1 XX   -0.036855  -0.247299   0.058853  -0.150536  -0.181279
   11  C  1 YY    0.260045   0.153110   0.175899  -0.145008  -0.168201
   12  C  1 ZZ   -0.223190   0.094189  -0.234753   0.295544   0.349480
   13  C  1 XY   -0.255595   0.218244   0.146779   0.150120  -0.155476
   14  C  1 XZ    0.018290   0.172355  -0.176132  -0.325074   0.349978
   15  C  1 YZ    0.194544   0.179065   0.199770  -0.077472  -0.247708
   16  C  2  S    0.027673  -0.049810   0.014711  -0.084080   0.015868
   17  C  2  S   -0.381714   0.192616  -0.114292   0.594291  -0.003218
   18  C  2  S    0.743249   0.694649  -0.148528   0.571001  -0.507865
   19  C  2  X    0.088538   0.079915   0.031873   0.145536  -0.023924
   20  C  2  Y    0.117075  -0.028553   0.163616  -0.277016   0.080178
   21  C  2  Z    0.064312   0.084353   0.160102   0.213990   0.016319
   22  C  2  X   -0.346212   0.074732  -0.001306   0.246309   0.161300
   23  C  2  Y    0.482070   0.010954   0.169283   0.040357  -0.003750
   24  C  2  Z   -0.056424   0.116216   0.217902   0.140324   0.573064
   25  C  2 XX    0.036378   0.246546   0.061679  -0.152186   0.187737
   26  C  2 YY   -0.259198  -0.156179   0.175609  -0.146029   0.161815
   27  C  2 ZZ    0.222819  -0.090367  -0.237288   0.298214  -0.349552
   28  C  2 XY    0.254207  -0.219742   0.143434   0.148548   0.153940
   29  C  2 XZ    0.018981   0.170104   0.178444   0.323801   0.354631
   30  C  2 YZ    0.191605   0.180825  -0.197119   0.076699  -0.242907
   31  F  3  S    0.002044  -0.013540   0.003268  -0.014538   0.006030
   32  F  3  S    0.026907   0.227044  -0.051193   0.271458  -0.131474
   33  F  3  S   -0.134208  -0.376232   0.083255  -0.457340   0.270204
   34  F  3  X    0.017360  -0.016874   0.009532  -0.044521   0.017941
   35  F  3  Y    0.033916  -0.048144   0.045030  -0.034787   0.038267
   36  F  3  Z   -0.005829   0.043889   0.029144   0.051807   0.041978
   37  F  3  X    0.040597   0.035559  -0.022400   0.118432  -0.094446
   38  F  3  Y   -0.060418   0.145064  -0.151965   0.113398  -0.163649
   39  F  3  Z   -0.027763  -0.145889  -0.115966  -0.180506  -0.171601
   40  F  3 XX    0.207750   0.446642  -0.016334   0.021185   0.036132
   41  F  3 YY    0.194621  -0.252472   0.328971   0.097816   0.264504
   42  F  3 ZZ   -0.402371  -0.194170  -0.312637  -0.119000  -0.300636
   43  F  3 XY   -0.122622  -0.173129   0.372451  -0.107693   0.340661
   44  F  3 XZ    0.027073   0.135456   0.352991   0.171858   0.287453
   45  F  3 YZ   -0.187482   0.326579  -0.004149   0.093310   0.112252
   46  H  4  S   -0.006910  -0.222675  -0.026802  -0.553698  -0.036051
   47  H  4  S    0.112364  -0.203664  -0.118417  -0.220767  -0.196629
   48  H  4  X    0.006374  -0.126629  -0.030242   0.133294  -0.208588
   49  H  4  Y   -0.334368  -0.150827  -0.005959  -0.319571   0.103920
   50  H  4  Z   -0.198350   0.301382   0.037097   0.668489   0.019379
   51  H  5  S    0.047122  -0.127055   0.191614  -0.281945   0.211636
   52  H  5  S    0.200935  -0.043050   0.201413  -0.036816   0.208751
   53  H  5  X    0.201033  -0.108989   0.224747  -0.072132   0.254503
   54  H  5  Y    0.047899  -0.144093   0.295055  -0.423172   0.185892
   55  H  5  Z    0.342805  -0.038666  -0.048550  -0.201711  -0.159225
   56  F  6  S   -0.002029   0.013485   0.003379  -0.014511  -0.006062
   57  F  6  S   -0.027401  -0.226192  -0.053126   0.271068   0.132310
   58  F  6  S    0.135189   0.374882   0.086533  -0.456558  -0.272609
   59  F  6  X    0.017241  -0.016731  -0.009623   0.044440   0.017237
   60  F  6  Y    0.034187  -0.047531  -0.045491   0.034366   0.038726
   61  F  6  Z    0.006164  -0.044287   0.028478   0.052183  -0.041324
   62  F  6  X    0.041268   0.035229   0.022628  -0.118209  -0.091921
   63  F  6  Y   -0.061292   0.143136   0.153529  -0.111972  -0.165743
   64  F  6  Z    0.027124   0.147376  -0.113723  -0.182058   0.168829
   65  F  6 XX   -0.206392  -0.446614  -0.020233   0.021420  -0.028301
   66  F  6 YY   -0.195470   0.247668   0.330782   0.099726  -0.268249
   67  F  6 ZZ    0.401862   0.198947  -0.310549  -0.121146   0.296550
   68  F  6 XY    0.122886   0.169304   0.375059  -0.105652  -0.343080
   69  F  6 XZ    0.026311   0.139580  -0.350150  -0.174284   0.286429
   70  F  6 YZ   -0.191420   0.326900   0.010481  -0.093396   0.105876
   71  H  7  S    0.006229   0.222740  -0.024521  -0.553776   0.033102
   72  H  7  S   -0.113545   0.204798  -0.116067  -0.221864   0.194589
   73  H  7  X    0.006730  -0.126961   0.028710  -0.132168  -0.205659
   74  H  7  Y   -0.337406  -0.149111   0.004761   0.316651   0.108305
   75  H  7  Z    0.198910  -0.302067   0.034174   0.669379  -0.015945
   76  H  8  S   -0.047487   0.125329   0.192235  -0.280823  -0.209987
   77  H  8  S   -0.201484   0.041448   0.201317  -0.035602  -0.207125
   78  H  8  X    0.202851  -0.107060  -0.225348   0.070560   0.252926
   79  H  8  Y    0.047488  -0.140914  -0.295441   0.422781   0.186609
   80  H  8  Z   -0.345020   0.039121  -0.049002  -0.201281   0.162322

                     71         72         73         74         75
                    2.9101     3.0090     3.0705     3.1007     3.1839
                     A          A          A          A          A   
    1  C  1  S    0.026026  -0.054965   0.018758  -0.028683  -0.008928
    2  C  1  S   -0.172194   0.350210  -0.088921   0.136506   0.048186
    3  C  1  S   -0.099517   0.811802  -0.200722   0.579982   0.225370
    4  C  1  X    0.060981  -0.136820  -0.099399  -0.429580  -0.139026
    5  C  1  Y   -0.011060   0.489700  -0.177494  -0.289244  -0.139630
    6  C  1  Z    0.003897  -0.044698   0.632752   0.312866  -0.540582
    7  C  1  X   -0.249604   0.027488  -0.099647  -0.123507   0.011750
    8  C  1  Y   -0.167996   0.119468  -0.131233  -0.245907  -0.118177
    9  C  1  Z    0.101188  -0.051487   0.338569   0.337259  -0.320571
   10  C  1 XX    0.488885  -0.447471  -0.041685   0.053594   0.237805
   11  C  1 YY   -0.379147   0.129147  -0.414343  -0.393404   0.220203
   12  C  1 ZZ   -0.109738   0.318324   0.456028   0.339810  -0.458008
   13  C  1 XY   -0.010941   0.509202  -0.325308   0.048952   0.355582
   14  C  1 XZ   -0.180322  -0.258729  -0.091868   0.056418   0.462903
   15  C  1 YZ   -0.220497  -0.185436   0.530828   0.593605  -0.233789
   16  C  2  S    0.025729   0.054928   0.018782   0.028756   0.009514
   17  C  2  S   -0.171645  -0.349704  -0.089198  -0.136994  -0.050669
   18  C  2  S   -0.090754  -0.811626  -0.200418  -0.580582  -0.233391
   19  C  2  X   -0.060026  -0.136280   0.099416  -0.430189  -0.149995
   20  C  2  Y    0.009411   0.489722   0.175621  -0.288652  -0.152456
   21  C  2  Z    0.003912   0.045284   0.632443  -0.313635   0.543651
   22  C  2  X    0.247071   0.028148   0.099359  -0.123683   0.005974
   23  C  2  Y    0.168093   0.119887   0.130145  -0.244820  -0.123680
   24  C  2  Z    0.092933   0.051228   0.337084  -0.337977   0.322071
   25  C  2 XX    0.485629   0.448579  -0.041561  -0.053485  -0.250335
   26  C  2 YY   -0.383416  -0.129207  -0.411540   0.390108  -0.209909
   27  C  2 ZZ   -0.102213  -0.319372   0.453101  -0.336623   0.460244
   28  C  2 XY   -0.013071  -0.507983  -0.326325  -0.049209  -0.363408
   29  C  2 XZ    0.175405  -0.260825   0.088844   0.056953   0.471564
   30  C  2 YZ    0.223091  -0.183653  -0.533249   0.597175  -0.226875
   31  F  3  S    0.001892   0.008247   0.005514   0.007665   0.002076
   32  F  3  S   -0.030910  -0.170370  -0.183349  -0.369431  -0.361578
   33  F  3  S   -0.003039   0.303477   0.326655   0.716286   0.753932
   34  F  3  X    0.056453   0.042099   0.025872   0.021324  -0.015224
   35  F  3  Y   -0.012173  -0.005007   0.011698  -0.000125  -0.005018
   36  F  3  Z    0.019599  -0.011051  -0.007352  -0.017277   0.000283
   37  F  3  X   -0.204595  -0.149537  -0.182009  -0.334405  -0.336818
   38  F  3  Y    0.058015  -0.011138  -0.083395  -0.125131  -0.190172
   39  F  3  Z   -0.091561   0.050897   0.058029   0.217914   0.185689
   40  F  3 XX    0.528499   0.135053   0.059840   0.312478   0.183513
   41  F  3 YY   -0.221017  -0.187332  -0.081405  -0.174719  -0.086915
   42  F  3 ZZ   -0.307482   0.052279   0.021565  -0.137759  -0.096598
   43  F  3 XY   -0.016425   0.013452   0.063052   0.286634   0.335263
   44  F  3 XZ   -0.016993  -0.099034  -0.228659  -0.227148  -0.414621
   45  F  3 YZ    0.212758   0.074512  -0.043588  -0.150150  -0.164331
   46  H  4  S    0.077676   0.349544  -0.530793   0.505012  -0.528646
   47  H  4  S   -0.037508   0.131537  -0.187035   0.246004  -0.141404
   48  H  4  X   -0.278029  -0.162928   0.225199  -0.158204   0.107198
   49  H  4  Y   -0.156261   0.149876  -0.165953   0.129810  -0.135842
   50  H  4  Z   -0.120468  -0.364504   0.568253  -0.483467   0.583768
   51  H  5  S    0.157564   0.618636   0.597974  -0.431794   0.186854
   52  H  5  S    0.109262   0.230139   0.250409  -0.183146   0.034697
   53  H  5  X    0.124081   0.086626   0.133446  -0.156705   0.053161
   54  H  5  Y    0.004561   0.641565   0.578174  -0.415169   0.118001
   55  H  5  Z    0.185764   0.389507   0.359936  -0.265785   0.136474
   56  F  6  S    0.002007  -0.008268   0.005519  -0.007656  -0.001973
   57  F  6  S   -0.033349   0.171236  -0.183723   0.368722   0.348355
   58  F  6  S    0.001812  -0.305266   0.327534  -0.714856  -0.726739
   59  F  6  X   -0.056840   0.042094  -0.025842   0.021319  -0.014967
   60  F  6  Y    0.011554  -0.005027  -0.011727  -0.000193  -0.005242
   61  F  6  Z    0.020220   0.011074  -0.007311   0.017258  -0.000097
   62  F  6  X    0.206361  -0.150046   0.182332  -0.333776  -0.325008
   63  F  6  Y   -0.055226  -0.011426   0.083675  -0.123825  -0.181365
   64  F  6  Z   -0.094181  -0.051321   0.057968  -0.218066  -0.179430
   65  F  6 XX    0.529291  -0.134946   0.060025  -0.311945  -0.176328
   66  F  6 YY   -0.216096   0.186666  -0.080954   0.175707   0.085008
   67  F  6 ZZ   -0.313195  -0.051720   0.020929   0.136238   0.091321
   68  F  6 XY   -0.011500  -0.014005   0.063288  -0.284752  -0.320245
   69  F  6 XZ    0.012711  -0.099511   0.228447  -0.227891  -0.404578
   70  F  6 YZ   -0.213989   0.074833   0.043112  -0.149541  -0.155540
   71  H  7  S    0.077751  -0.348898  -0.532031  -0.504771   0.527037
   72  H  7  S   -0.040395  -0.131172  -0.187875  -0.245966   0.141775
   73  H  7  X    0.281477  -0.162542  -0.225224  -0.158134   0.107210
   74  H  7  Y    0.154575   0.148992   0.163908   0.128149  -0.132501
   75  H  7  Z   -0.120347   0.364218   0.570030   0.483570  -0.581948
   76  H  8  S    0.161055  -0.618878   0.598283   0.431652  -0.195541
   77  H  8  S    0.112427  -0.230293   0.250864   0.183213  -0.034081
   78  H  8  X   -0.127599   0.086039  -0.133719  -0.156484   0.057616
   79  H  8  Y   -0.008562   0.643509  -0.579209  -0.415571   0.126081
   80  H  8  Z    0.183368  -0.387326   0.357922   0.264666  -0.141255

                     76
                    3.1889
                     A   
    1  C  1  S    0.016928
    2  C  1  S   -0.065037
    3  C  1  S   -0.254786
    4  C  1  X    0.375564
    5  C  1  Y    0.384938
    6  C  1  Z    0.114344
    7  C  1  X    0.196331
    8  C  1  Y    0.151415
    9  C  1  Z    0.063542
   10  C  1 XX   -0.429580
   11  C  1 YY    0.316790
   12  C  1 ZZ    0.112789
   13  C  1 XY   -0.189929
   14  C  1 XZ   -0.357815
   15  C  1 YZ   -0.344132
   16  C  2  S    0.016700
   17  C  2  S   -0.064061
   18  C  2  S   -0.248461
   19  C  2  X   -0.370895
   20  C  2  Y   -0.379847
   21  C  2  Z    0.097723
   22  C  2  X   -0.196110
   23  C  2  Y   -0.147621
   24  C  2  Z    0.054273
   25  C  2 XX   -0.421311
   26  C  2 YY    0.320304
   27  C  2 ZZ    0.101007
   28  C  2 XY   -0.181182
   29  C  2 XZ    0.343068
   30  C  2 YZ    0.350448
   31  F  3  S    0.003069
   32  F  3  S   -0.431591
   33  F  3  S    0.890078
   34  F  3  X   -0.010249
   35  F  3  Y    0.006812
   36  F  3  Z    0.007632
   37  F  3  X   -0.389692
   38  F  3  Y   -0.265125
   39  F  3  Z    0.223664
   40  F  3 XX    0.251576
   41  F  3 YY   -0.097764
   42  F  3 ZZ   -0.153812
   43  F  3 XY    0.448803
   44  F  3 XZ   -0.358324
   45  F  3 YZ   -0.285854
   46  H  4  S   -0.043871
   47  H  4  S    0.015192
   48  H  4  X    0.001409
   49  H  4  Y   -0.043123
   50  H  4  Z    0.063676
   51  H  5  S   -0.328541
   52  H  5  S    0.013283
   53  H  5  X   -0.157081
   54  H  5  Y   -0.297929
   55  H  5  Z   -0.194283
   56  F  6  S    0.003130
   57  F  6  S   -0.442457
   58  F  6  S    0.912702
   59  F  6  X    0.010731
   60  F  6  Y   -0.006700
   61  F  6  Z    0.007596
   62  F  6  X    0.399868
   63  F  6  Y    0.269752
   64  F  6  Z    0.230372
   65  F  6 XX    0.257459
   66  F  6 YY   -0.102585
   67  F  6 ZZ   -0.154874
   68  F  6 XY    0.457186
   69  F  6 XZ    0.372510
   70  F  6 YZ    0.290936
   71  H  7  S   -0.059240
   72  H  7  S    0.011321
   73  H  7  X   -0.004790
   74  H  7  Y    0.046918
   75  H  7  Z    0.080833
   76  H  8  S   -0.324754
   77  H  8  S    0.013740
   78  H  8  X    0.155640
   79  H  8  Y    0.296666
   80  H  8  Z   -0.190444
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     9.43 TOTAL CPU TIME =         10.0 (      0.2 MIN)
 TOTAL WALL CLOCK TIME=         10.7 SECONDS, CPU UTILIZATION IS    93.28%

     ---------------------------------------------------------------------
     PROPERTIES FOR THE PBE      DFT FUNCTIONAL (RHF  TYPE) DENSITY MATRIX
     ---------------------------------------------------------------------

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

         WAVEFUNCTION NORMALIZATION =       1.0000000000

                ONE ELECTRON ENERGY =    -631.1044801609
                TWO ELECTRON ENERGY =     228.5102508049
           NUCLEAR REPULSION ENERGY =     124.6609206046
                                      ------------------
                       TOTAL ENERGY =    -277.9333087513

 ELECTRON-ELECTRON POTENTIAL ENERGY =     228.5102508049
  NUCLEUS-ELECTRON POTENTIAL ENERGY =    -908.1763223283
   NUCLEUS-NUCLEUS POTENTIAL ENERGY =     124.6609206046
                                      ------------------
             TOTAL POTENTIAL ENERGY =    -555.0051509188
               TOTAL KINETIC ENERGY =     277.0718421675
                 VIRIAL RATIO (V/T) =       2.0031091813

          ---------------------------------------
          MULLIKEN AND LOWDIN POPULATION ANALYSES
          ---------------------------------------

     ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL

                      1          2          3          4          5

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1            -0.000123   0.001272   0.624783   1.374971   0.108825
    2             0.001275  -0.000126   1.374521   0.625233   0.109959
    3             1.997347   0.001504  -0.000349  -0.000155   0.887072
    4            -0.000002  -0.000003   0.000291   0.000030   0.002892
    5            -0.000013   0.000018   0.000430  -0.000001   0.006820
    6             0.001501   1.997350  -0.000159  -0.000345   0.874762
    7            -0.000002  -0.000003   0.000179   0.000142   0.002858
    8             0.000016  -0.000012   0.000305   0.000124   0.006814

                      6          7          8          9         10

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.087761   0.704280   0.480386   0.497349   0.362014
    2             0.086619   0.704545   0.480272   0.494076   0.365780
    3             0.903419   0.163967   0.254063   0.279710   0.520599
    4             0.002513   0.071120   0.121585   0.198708   0.003808
    5             0.000701   0.060567   0.143889   0.031138   0.107277
    6             0.915709   0.163907   0.254263   0.266330   0.532411
    7             0.002554   0.071072   0.121591   0.197071   0.005616
    8             0.000724   0.060543   0.143950   0.035617   0.102495

                     11         12         13         14         15

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.385751   0.354446   0.299842   0.054586   0.131616
    2             0.385713   0.352508   0.301312   0.054441   0.132281
    3             0.602461   0.444373   0.482421   0.910635   0.690325
    4             0.007543   0.015550   0.180386   0.024469   0.040531
    5             0.004118   0.184630   0.038140   0.010785   0.139239
    6             0.602707   0.447258   0.480057   0.909878   0.687510
    7             0.007564   0.014432   0.181487   0.024444   0.040016
    8             0.004144   0.186803   0.036354   0.010762   0.138481

                     16         17

                  2.000000   2.000000

    1             0.159532   0.254526
    2             0.159117   0.254452
    3             0.564230   0.630175
    4             0.147596   0.082059
    5             0.126719   0.032732
    6             0.567693   0.631046
    7             0.147614   0.082434
    8             0.127499   0.032576

               ----- POPULATIONS IN EACH AO -----
                             MULLIKEN      LOWDIN
              1  C  1  S      1.99340     1.97169
              2  C  1  S      0.76070     0.38653
              3  C  1  S      0.37789     0.28227
              4  C  1  X      0.62168     0.57098
              5  C  1  Y      0.71437     0.64892
              6  C  1  Z      0.72578     0.65347
              7  C  1  X      0.13418     0.24287
              8  C  1  Y      0.23495     0.33321
              9  C  1  Z      0.25708     0.36089
             10  C  1 XX      0.01122     0.16276
             11  C  1 YY      0.01240     0.15297
             12  C  1 ZZ      0.01655     0.15798
             13  C  1 XY      0.01300     0.03398
             14  C  1 XZ      0.00861     0.02465
             15  C  1 YZ      0.00000     0.02027
             16  C  2  S      1.99340     1.97169
             17  C  2  S      0.76066     0.38651
             18  C  2  S      0.37794     0.28227
             19  C  2  X      0.62171     0.57101
             20  C  2  Y      0.71401     0.64859
             21  C  2  Z      0.72612     0.65378
             22  C  2  X      0.13426     0.24290
             23  C  2  Y      0.23461     0.33294
             24  C  2  Z      0.25748     0.36120
             25  C  2 XX      0.01118     0.16275
             26  C  2 YY      0.01240     0.15294
             27  C  2 ZZ      0.01658     0.15787
             28  C  2 XY      0.01297     0.03404
             29  C  2 XZ      0.00866     0.02459
             30  C  2 YZ      0.00000     0.02041
             31  F  3  S      1.99544     1.97164
             32  F  3  S      0.94934     0.75169
             33  F  3  S      0.99755     0.52616
             34  F  3  X      1.05766     1.01483
             35  F  3  Y      1.17270     1.13923
             36  F  3  Z      1.18193     1.14975
             37  F  3  X      0.60846     0.63939
             38  F  3  Y      0.67782     0.70527
             39  F  3  Z      0.68056     0.71036
             40  F  3 XX      0.00145     0.19391
             41  F  3 YY      0.00221     0.19051
             42  F  3 ZZ      0.00280     0.19013
             43  F  3 XY      0.00271     0.00365
             44  F  3 XZ      0.00116     0.00357
             45  F  3 YZ      0.00000     0.00168
             46  H  4  S      0.77199     0.65273
             47  H  4  S      0.11028     0.21472
             48  H  4  X      0.00293     0.00713
             49  H  4  Y      0.00366     0.00946
             50  H  4  Z      0.01022     0.02139
             51  H  5  S      0.76296     0.64438
             52  H  5  S      0.10724     0.21667
             53  H  5  X      0.00299     0.00783
             54  H  5  Y      0.00880     0.01927
             55  H  5  Z      0.00521     0.01111
             56  F  6  S      1.99544     1.97164
             57  F  6  S      0.94933     0.75168
             58  F  6  S      0.99756     0.52616
             59  F  6  X      1.05754     1.01471
             60  F  6  Y      1.17324     1.13983
             61  F  6  Z      1.18153     1.14932
             62  F  6  X      0.60843     0.63937
             63  F  6  Y      0.67814     0.70554
             64  F  6  Z      0.68035     0.71017
             65  F  6 XX      0.00145     0.19392
             66  F  6 YY      0.00221     0.19050
             67  F  6 ZZ      0.00279     0.19014
             68  F  6 XY      0.00272     0.00364
             69  F  6 XZ      0.00116     0.00358
             70  F  6 YZ      0.00000     0.00168
             71  H  7  S      0.77199     0.65274
             72  H  7  S      0.11027     0.21472
             73  H  7  X      0.00293     0.00714
             74  H  7  Y      0.00364     0.00943
             75  H  7  Z      0.01024     0.02141
             76  H  8  S      0.76299     0.64442
             77  H  8  S      0.10721     0.21664
             78  H  8  X      0.00299     0.00782
             79  H  8  Y      0.00882     0.01931
             80  H  8  Z      0.00518     0.01108

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

             1           2           3           4           5

    1    4.6348083
    2    0.3792745   4.6351339
    3   -0.0399862   0.2377423   9.1789139
    4   -0.0320307   0.3727844  -0.0302732   0.6168893
    5   -0.0506128   0.3797111  -0.0254468  -0.0316348   0.5953502
    6    0.2377125  -0.0399720   0.0005857   0.0036083   0.0066513
    7    0.3728369  -0.0320679   0.0036106  -0.0089973   0.0087338
    8    0.3798150  -0.0506297   0.0066508   0.0087309   0.0044368

             6           7           8

    6    9.1790672
    7   -0.0302898   0.6168309
    8   -0.0254856  -0.0315890   0.5952684

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
    1 C             5.881818    0.118182         6.003444   -0.003444
    2 C             5.881977    0.118023         6.003501   -0.003501
    3 F             9.331797   -0.331797         9.191779   -0.191779
    4 H             0.899077    0.100923         0.905430    0.094570
    5 H             0.887189    0.112811         0.899261    0.100739
    6 F             9.331878   -0.331878         9.191869   -0.191869
    7 H             0.899068    0.100932         0.905442    0.094558
    8 H             0.887197    0.112803         0.899275    0.100725

          MULLIKEN SPHERICAL HARMONIC POPULATIONS
       ATOM           S       P       D      F      G      H      I    TOTAL
    1 C             3.13    2.69    0.06   0.00   0.00   0.00   0.00    5.88
    2 C             3.13    2.69    0.06   0.00   0.00   0.00   0.00    5.88
    3 F             3.94    5.38    0.01   0.00   0.00   0.00   0.00    9.33
    4 H             0.88    0.02    0.00   0.00   0.00   0.00   0.00    0.90
    5 H             0.87    0.02    0.00   0.00   0.00   0.00   0.00    0.89
    6 F             3.94    5.38    0.01   0.00   0.00   0.00   0.00    9.33
    7 H             0.88    0.02    0.00   0.00   0.00   0.00   0.00    0.90
    8 H             0.87    0.02    0.00   0.00   0.00   0.00   0.00    0.89

          -------------------------------
          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  1.527  1.025        1   6  1.402  0.912        1   7  1.106  0.942
    1   8  1.107  0.942        2   3  1.402  0.912        2   4  1.106  0.942
    2   5  1.107  0.942

                       TOTAL       BONDED        FREE
      ATOM            VALENCE     VALENCE     VALENCE
    1 C                 3.824       3.824      -0.000
    2 C                 3.824       3.824      -0.000
    3 F                 0.977       0.977       0.000
    4 H                 0.952       0.952       0.000
    5 H                 0.968       0.968      -0.000
    6 F                 0.977       0.977       0.000
    7 H                 0.952       0.952       0.000
    8 H                 0.968       0.968      -0.000

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

 POINT   1           X           Y           Z (BOHR)    CHARGE
                 0.000000    0.000000    0.000000        0.00 (A.U.)
         DX          DY          DZ         /D/  (DEBYE)
     0.000418   -0.003229    1.518541    1.518545
 ...... END OF PROPERTY EVALUATION ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =         10.0 (      0.2 MIN)
 TOTAL WALL CLOCK TIME=         10.8 SECONDS, CPU UTILIZATION IS    92.93%

 BEGINNING ONE ELECTRON GRADIENT...
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.04 TOTAL CPU TIME =         10.0 (      0.2 MIN)
 TOTAL WALL CLOCK TIME=         10.8 SECONDS, CPU UTILIZATION IS    93.04%

          ----------------------
          GRADIENT OF THE ENERGY
          ----------------------
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.14 TOTAL CPU TIME =         12.2 (      0.2 MIN)
 TOTAL WALL CLOCK TIME=         12.9 SECONDS, CPU UTILIZATION IS    94.20%

 THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS     113129 WORDS.
 USING     991097 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS.
 THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED        16027/       24548 BLOCKS.
 THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS    178470
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.86 TOTAL CPU TIME =         13.0 (      0.2 MIN)
 TOTAL WALL CLOCK TIME=         13.8 SECONDS, CPU UTILIZATION IS    94.49%
 THE VIB 0 GRADIENT RMS = 5.25109259E-05

 THE VIB 0 GEOMETRY GRADIENT IS

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000040653       0.000037151      -0.000024135
    2 C                0.000066128      -0.000025770      -0.000082228
    3 F               -0.000003835       0.000142728       0.000044195
    4 H               -0.000065526      -0.000066437       0.000009375
    5 H               -0.000089369      -0.000055337       0.000028502
    6 F                0.000022398      -0.000050721       0.000051871
    7 H                0.000016563       0.000030565      -0.000006827
    8 H                0.000012988      -0.000012179      -0.000020752
  $VIB   
          IVIB=   0 IATOM=   0 ICOORD=   0 E=     -277.9333087513
  4.065303992E-05 3.715061713E-05-2.413547478E-05 6.612794117E-05-2.576953083E-05
 -8.222793077E-05-3.835003615E-06 1.427282102E-04 4.419539864E-05-6.552628930E-05
 -6.643749919E-05 9.375168403E-06-8.936874071E-05-5.533655166E-05 2.850151092E-05
  2.239806075E-05-5.072065645E-05 5.187121306E-05 1.656266401E-05 3.056473754E-05
 -6.827419406E-06 1.298832778E-05-1.217932671E-05-2.075246607E-05
  4.178317527E-04-3.229268067E-03 1.518541220E+00
1   ATOM  1
                                        -------------------
   COORD  1                             NUCLEAR COORDINATES
                                        -------------------
     VIB  1

                       ATOM             X              Y              Z

                 1  C               -1.122543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =         13.0 (      0.2 MIN)
 TOTAL WALL CLOCK TIME=         13.8 SECONDS, CPU UTILIZATION IS    94.42%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4485716
        300 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.33 TOTAL CPU TIME =         13.4 (      0.2 MIN)
 TOTAL WALL CLOCK TIME=         14.1 SECONDS, CPU UTILIZATION IS    94.48%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332703985  -277.9332703985   0.001784139   0.001023862
   2  1  0     -277.9332849193    -0.0000145209   0.001191059   0.000428127
   3  2  0     -277.9332842827     0.0000006366   0.000652451   0.000492367
   4  3  0     -277.9332867642    -0.0000024815   0.000061902   0.000051019
   5  4  0     -277.9332867864    -0.0000000222   0.000025944   0.000016128
   6  5  0     -277.9332867900    -0.0000000036   0.000003490   0.000001978
   7  6  0     -277.9332867900    -0.0000000000   0.000001555   0.000001199

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.7 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9332867900 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9229379414
 TOTAL ELECTRON NUMBER             =        33.9996607636
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.83 TOTAL CPU TIME =         20.2 (      0.3 MIN)
 TOTAL WALL CLOCK TIME=         21.0 SECONDS, CPU UTILIZATION IS    96.19%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.02 TOTAL CPU TIME =         20.2 (      0.3 MIN)
 TOTAL WALL CLOCK TIME=         21.0 SECONDS, CPU UTILIZATION IS    96.19%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     1.99 TOTAL CPU TIME =         22.2 (      0.4 MIN)
 TOTAL WALL CLOCK TIME=         23.0 SECONDS, CPU UTILIZATION IS    96.52%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.65 TOTAL CPU TIME =         22.9 (      0.4 MIN)
 TOTAL WALL CLOCK TIME=         23.7 SECONDS, CPU UTILIZATION IS    96.58%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.004410612       0.000083693      -0.000665848
    2 C               -0.001186419       0.000617443      -0.000045350
    3 F               -0.000347754       0.000226561       0.000127934
    4 H               -0.000093231      -0.000006444       0.000028642
    5 H               -0.000034570      -0.000079958       0.000002262
    6 F               -0.001554717      -0.000650683      -0.000514955
    7 H               -0.000682438       0.000233032       0.000752749
    8 H               -0.000511484      -0.000423645       0.000314565
  $VIB   
          IVIB=   1 IATOM=   1 ICOORD=   1 E=     -277.9332867900
  4.410612435E-03 8.369300684E-05-6.658482172E-04-1.186419340E-03 6.174433540E-04
 -4.535007710E-05-3.477538181E-04 2.265608169E-04 1.279340378E-04-9.323136964E-05
 -6.443970323E-06 2.864237966E-05-3.456986799E-05-7.995762493E-05 2.262490439E-06
 -1.554716571E-03-6.506832474E-04-5.149550357E-04-6.824376573E-04 2.330323618E-04
  7.527494209E-04-5.114838111E-04-4.236446970E-04 3.145650013E-04
  1.888411049E-02 4.233476666E-04 1.523212754E+00
1   ATOM  1
                                        -------------------
   COORD  2                             NUCLEAR COORDINATES
                                        -------------------
     VIB  1

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.901787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =         22.9 (      0.4 MIN)
 TOTAL WALL CLOCK TIME=         23.7 SECONDS, CPU UTILIZATION IS    96.58%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4484853
        299 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.48 TOTAL CPU TIME =         23.3 (      0.4 MIN)
 TOTAL WALL CLOCK TIME=         24.1 SECONDS, CPU UTILIZATION IS    96.64%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332685359  -277.9332685359   0.001846165   0.000708931
   2  1  0     -277.9332823020    -0.0000137661   0.000766059   0.000310545
   3  2  0     -277.9332819194     0.0000003826   0.000465557   0.000401117
   4  3  0     -277.9332831150    -0.0000011956   0.000084721   0.000040692
   5  4  0     -277.9332831375    -0.0000000225   0.000031304   0.000019233
   6  5  0     -277.9332831419    -0.0000000044   0.000003918   0.000002752
   7  6  0     -277.9332831420    -0.0000000001   0.000002198   0.000001056

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9332831420 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9228390696
 TOTAL ELECTRON NUMBER             =        33.9996681837
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.92 TOTAL CPU TIME =         30.3 (      0.5 MIN)
 TOTAL WALL CLOCK TIME=         31.1 SECONDS, CPU UTILIZATION IS    97.33%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =         30.3 (      0.5 MIN)
 TOTAL WALL CLOCK TIME=         31.1 SECONDS, CPU UTILIZATION IS    97.30%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.00 TOTAL CPU TIME =         32.3 (      0.5 MIN)
 TOTAL WALL CLOCK TIME=         33.1 SECONDS, CPU UTILIZATION IS    97.46%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =         32.9 (      0.5 MIN)
 TOTAL WALL CLOCK TIME=         33.8 SECONDS, CPU UTILIZATION IS    97.51%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000132848       0.005165235      -0.000242018
    2 C                0.000688911      -0.001333997      -0.000097070
    3 F               -0.000154531       0.000232283       0.000048185
    4 H                0.000002218      -0.000088043      -0.000036735
    5 H                0.000103290      -0.000225827       0.000050717
    6 F               -0.000621576      -0.001011159      -0.000345724
    7 H                0.000222969      -0.000599362      -0.000557704
    8 H               -0.000374128      -0.002139131       0.001180349
  $VIB   
          IVIB=   1 IATOM=   1 ICOORD=   2 E=     -277.9332831420
  1.328475237E-04 5.165235255E-03-2.420184654E-04 6.889109906E-04-1.333996535E-03
 -9.706973396E-05-1.545312618E-04 2.322831779E-04 4.818515747E-05 2.218223245E-06
 -8.804266128E-05-3.673546644E-05 1.032896408E-04-2.258267888E-04 5.071663539E-05
 -6.215762500E-04-1.011159447E-03-3.457236037E-04 2.229689806E-04-5.993617398E-04
 -5.577038197E-04-3.741278470E-04-2.139131261E-03 1.180349296E-03
  6.383591683E-03 5.842374592E-03 1.521222687E+00
1   ATOM  1
                                        -------------------
   COORD  3                             NUCLEAR COORDINATES
                                        -------------------
     VIB  1

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.654125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =         32.9 (      0.5 MIN)
 TOTAL WALL CLOCK TIME=         33.8 SECONDS, CPU UTILIZATION IS    97.48%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4484618
        299 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =         33.3 (      0.6 MIN)
 TOTAL WALL CLOCK TIME=         34.1 SECONDS, CPU UTILIZATION IS    97.51%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332669998  -277.9332669998   0.001941082   0.000817265
   2  1  0     -277.9332803179    -0.0000133181   0.000614776   0.000173667
   3  2  0     -277.9332801051     0.0000002128   0.000446501   0.000240294
   4  3  0     -277.9332808174    -0.0000007123   0.000076963   0.000052466
   5  4  0     -277.9332808468    -0.0000000295   0.000015424   0.000010870
   6  5  0     -277.9332808477    -0.0000000009   0.000005573   0.000004202
   7  6  0     -277.9332808479    -0.0000000002   0.000001547   0.000000695

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       7.0 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9332808479 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9226929510
 TOTAL ELECTRON NUMBER             =        33.9996716517
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     7.06 TOTAL CPU TIME =         40.3 (      0.7 MIN)
 TOTAL WALL CLOCK TIME=         41.2 SECONDS, CPU UTILIZATION IS    97.89%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =         40.3 (      0.7 MIN)
 TOTAL WALL CLOCK TIME=         41.2 SECONDS, CPU UTILIZATION IS    97.86%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     1.99 TOTAL CPU TIME =         42.3 (      0.7 MIN)
 TOTAL WALL CLOCK TIME=         43.2 SECONDS, CPU UTILIZATION IS    97.96%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =         43.0 (      0.7 MIN)
 TOTAL WALL CLOCK TIME=         43.9 SECONDS, CPU UTILIZATION IS    97.99%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C               -0.000609792      -0.000125439       0.005620866
    2 C                0.000032738      -0.000014202      -0.000860966
    3 F                0.000206835       0.000082852       0.000035206
    4 H               -0.000256970       0.000094765       0.000030986
    5 H                0.000021866      -0.000204929       0.000037365
    6 F               -0.000545534      -0.000421894      -0.000916895
    7 H                0.000848233      -0.000487235      -0.002649934
    8 H                0.000302625       0.001076083      -0.001296628
  $VIB   
          IVIB=   1 IATOM=   1 ICOORD=   3 E=     -277.9332808479
 -6.097921425E-04-1.254390228E-04 5.620866331E-03 3.273773344E-05-1.420234158E-05
 -8.609656125E-04 2.068350577E-04 8.285166429E-05 3.520648992E-05-2.569704120E-04
  9.476492818E-05 3.098566298E-05 2.186591053E-05-2.049294416E-04 3.736501020E-05
 -5.455339961E-04-4.218942222E-04-9.168953525E-04 8.482328284E-04-4.872349989E-04
 -2.649934347E-03 3.026250205E-04 1.076083435E-03-1.296628182E-03
  4.920828800E-03-1.758267110E-04 1.530317978E+00
1   ATOM  2
                                        -------------------
   COORD  1                             NUCLEAR COORDINATES
                                        -------------------
     VIB  1

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.142865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =         43.0 (      0.7 MIN)
 TOTAL WALL CLOCK TIME=         43.9 SECONDS, CPU UTILIZATION IS    97.97%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4484348
        299 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =         43.3 (      0.7 MIN)
 TOTAL WALL CLOCK TIME=         44.2 SECONDS, CPU UTILIZATION IS    97.99%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332694599  -277.9332694599   0.001768105   0.001001582
   2  1  0     -277.9332841171    -0.0000146572   0.001164312   0.000412300
   3  2  0     -277.9332834800     0.0000006371   0.000637149   0.000509700
   4  3  0     -277.9332858947    -0.0000024146   0.000058462   0.000048514
   5  4  0     -277.9332859161    -0.0000000214   0.000024671   0.000014735
   6  5  0     -277.9332859197    -0.0000000036   0.000004011   0.000002295
   7  6  0     -277.9332859198    -0.0000000001   0.000001618   0.000001366

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.7 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9332859198 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9229285968
 TOTAL ELECTRON NUMBER             =        33.9996804086
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.87 TOTAL CPU TIME =         50.2 (      0.8 MIN)
 TOTAL WALL CLOCK TIME=         51.1 SECONDS, CPU UTILIZATION IS    98.22%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =         50.2 (      0.8 MIN)
 TOTAL WALL CLOCK TIME=         51.1 SECONDS, CPU UTILIZATION IS    98.20%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     1.99 TOTAL CPU TIME =         52.2 (      0.9 MIN)
 TOTAL WALL CLOCK TIME=         53.1 SECONDS, CPU UTILIZATION IS    98.27%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =         52.8 (      0.9 MIN)
 TOTAL WALL CLOCK TIME=         53.8 SECONDS, CPU UTILIZATION IS    98.29%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C               -0.001181058       0.000654211      -0.000059698
    2 C                0.004445162       0.000081622       0.000533233
    3 F               -0.001623644      -0.000486443       0.000634012
    4 H               -0.000760523       0.000135855      -0.000748968
    5 H               -0.000620902      -0.000469656      -0.000308347
    6 F               -0.000314945       0.000032202      -0.000029583
    7 H               -0.000010503       0.000089262      -0.000026197
    8 H                0.000066414      -0.000037054       0.000005547
  $VIB   
          IVIB=   1 IATOM=   2 ICOORD=   1 E=     -277.9332859198
 -1.181058425E-03 6.542114480E-04-5.969818445E-05 4.445161804E-03 8.162235230E-05
  5.332334809E-04-1.623643610E-03-4.864433026E-04 6.340120626E-04-7.605229865E-04
  1.358551091E-04-7.489678044E-04-6.209024819E-04-4.696558264E-04-3.083469092E-04
 -3.149453437E-04 3.220241808E-05-2.958317421E-05-1.050287664E-05 8.926151437E-05
 -2.619673919E-05 6.641391923E-05-3.705371283E-05 5.547267990E-06
  1.897097131E-02 5.271852850E-04 1.513856801E+00
1   ATOM  2
                                        -------------------
   COORD  2                             NUCLEAR COORDINATES
                                        -------------------
     VIB  1

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.884505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =         52.8 (      0.9 MIN)
 TOTAL WALL CLOCK TIME=         53.8 SECONDS, CPU UTILIZATION IS    98.29%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4485196
        300 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =         53.2 (      0.9 MIN)
 TOTAL WALL CLOCK TIME=         54.1 SECONDS, CPU UTILIZATION IS    98.28%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332684161  -277.9332684161   0.001842883   0.000698018
   2  1  0     -277.9332822961    -0.0000138801   0.000745570   0.000320783
   3  2  0     -277.9332819480     0.0000003481   0.000451323   0.000387878
   4  3  0     -277.9332830787    -0.0000011307   0.000085374   0.000045944
   5  4  0     -277.9332831016    -0.0000000229   0.000030896   0.000018334
   6  5  0     -277.9332831058    -0.0000000042   0.000003807   0.000002750
   7  6  0     -277.9332831059    -0.0000000001   0.000002163   0.000001014

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.7 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9332831059 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9230176202
 TOTAL ELECTRON NUMBER             =        33.9996723367
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.87 TOTAL CPU TIME =         60.1 (      1.0 MIN)
 TOTAL WALL CLOCK TIME=         61.0 SECONDS, CPU UTILIZATION IS    98.44%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =         60.1 (      1.0 MIN)
 TOTAL WALL CLOCK TIME=         61.0 SECONDS, CPU UTILIZATION IS    98.44%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.10 TOTAL CPU TIME =         62.2 (      1.0 MIN)
 TOTAL WALL CLOCK TIME=         63.1 SECONDS, CPU UTILIZATION IS    98.49%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.74 TOTAL CPU TIME =         62.9 (      1.0 MIN)
 TOTAL WALL CLOCK TIME=         63.9 SECONDS, CPU UTILIZATION IS    98.50%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000681813      -0.001280933      -0.000009341
    2 C                0.000125115       0.005069618       0.000074450
    3 F               -0.000660973      -0.000824273       0.000450535
    4 H                0.000144383      -0.000703501       0.000570484
    5 H               -0.000455279      -0.002123533      -0.001131341
    6 F               -0.000126452       0.000038326       0.000048980
    7 H                0.000083953       0.000009570       0.000039024
    8 H                0.000207440      -0.000185274      -0.000042791
  $VIB   
          IVIB=   1 IATOM=   2 ICOORD=   2 E=     -277.9332831059
  6.818129422E-04-1.280932816E-03-9.341349100E-06 1.251153911E-04 5.069617518E-03
  7.445011514E-05-6.609731328E-04-8.242734218E-04 4.505347029E-04 1.443833830E-04
 -7.035007506E-04 5.704841458E-04-4.552788284E-04-2.123533323E-03-1.131341389E-03
 -1.264523122E-04 3.832649779E-05 4.898000247E-05 8.395256527E-05 9.569882045E-06
  3.902434250E-05 2.074399917E-04-1.852735869E-04-4.279057106E-05
  6.428828003E-03 5.934996673E-03 1.515848416E+00
1   ATOM  2
                                        -------------------
   COORD  3                             NUCLEAR COORDINATES
                                        -------------------
     VIB  1

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.650911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =         62.9 (      1.0 MIN)
 TOTAL WALL CLOCK TIME=         63.9 SECONDS, CPU UTILIZATION IS    98.50%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4484784
        299 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.35 TOTAL CPU TIME =         63.3 (      1.1 MIN)
 TOTAL WALL CLOCK TIME=         64.2 SECONDS, CPU UTILIZATION IS    98.51%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332675754  -277.9332675754   0.001939655   0.000816662
   2  1  0     -277.9332808833    -0.0000133080   0.000610918   0.000173085
   3  2  0     -277.9332806763     0.0000002070   0.000444381   0.000236527
   4  3  0     -277.9332813804    -0.0000007041   0.000077109   0.000052729
   5  4  0     -277.9332814098    -0.0000000294   0.000015400   0.000010795
   6  5  0     -277.9332814108    -0.0000000010   0.000005558   0.000004205
   7  6  0     -277.9332814110    -0.0000000001   0.000001541   0.000000679

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9332814110 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9226945632
 TOTAL ELECTRON NUMBER             =        33.9996716219
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.88 TOTAL CPU TIME =         70.1 (      1.2 MIN)
 TOTAL WALL CLOCK TIME=         71.1 SECONDS, CPU UTILIZATION IS    98.61%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.02 TOTAL CPU TIME =         70.2 (      1.2 MIN)
 TOTAL WALL CLOCK TIME=         71.1 SECONDS, CPU UTILIZATION IS    98.62%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     1.99 TOTAL CPU TIME =         72.1 (      1.2 MIN)
 TOTAL WALL CLOCK TIME=         73.1 SECONDS, CPU UTILIZATION IS    98.65%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =         72.8 (      1.2 MIN)
 TOTAL WALL CLOCK TIME=         73.8 SECONDS, CPU UTILIZATION IS    98.66%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000076543       0.000023588      -0.000802797
    2 C                0.000716315       0.000133818       0.005562546
    3 F                0.000561494       0.000514002      -0.000921913
    4 H               -0.000895616       0.000458306      -0.002629832
    5 H               -0.000380433      -0.001145311      -0.001253890
    6 F               -0.000188710       0.000009545       0.000042987
    7 H                0.000208070      -0.000130678       0.000014367
    8 H               -0.000097663       0.000136729      -0.000011468
  $VIB   
          IVIB=   1 IATOM=   2 ICOORD=   3 E=     -277.9332814110
  7.654295344E-05 2.358831768E-05-8.027967643E-04 7.163153763E-04 1.338183757E-04
  5.562546466E-03 5.614939646E-04 5.140022959E-04-9.219125528E-04-8.956164515E-04
  4.583055442E-04-2.629832081E-03-3.804332125E-04-1.145311494E-03-1.253890084E-03
 -1.887095745E-04 9.545423615E-06 4.298663762E-05 2.080698486E-04-1.306777462E-04
  1.436660126E-05-9.766290441E-05 1.367292831E-04-1.146822308E-05
 -4.072606932E-03-6.297483370E-03 1.530300072E+00
1   ATOM  3
                                        -------------------
   COORD  1                             NUCLEAR COORDINATES
                                        -------------------
     VIB  1

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.221695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =         72.8 (      1.2 MIN)
 TOTAL WALL CLOCK TIME=         73.8 SECONDS, CPU UTILIZATION IS    98.65%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4482618
        299 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =         73.1 (      1.2 MIN)
 TOTAL WALL CLOCK TIME=         74.1 SECONDS, CPU UTILIZATION IS    98.65%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332894181  -277.9332894181   0.001432951   0.000552961
   2  1  0     -277.9332973525    -0.0000079344   0.000694564   0.000175060
   3  2  0     -277.9332970997     0.0000002528   0.000419215   0.000211592
   4  3  0     -277.9332977526    -0.0000006529   0.000064462   0.000048330
   5  4  0     -277.9332977676    -0.0000000150   0.000023676   0.000014510
   6  5  0     -277.9332977696    -0.0000000020   0.000003515   0.000001203
   7  6  0     -277.9332977696    -0.0000000000   0.000001690   0.000001004

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9332977696 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9208981785
 TOTAL ELECTRON NUMBER             =        33.9996697149
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.88 TOTAL CPU TIME =         80.0 (      1.3 MIN)
 TOTAL WALL CLOCK TIME=         81.1 SECONDS, CPU UTILIZATION IS    98.73%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =         80.0 (      1.3 MIN)
 TOTAL WALL CLOCK TIME=         81.1 SECONDS, CPU UTILIZATION IS    98.73%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     1.99 TOTAL CPU TIME =         82.0 (      1.4 MIN)
 TOTAL WALL CLOCK TIME=         83.1 SECONDS, CPU UTILIZATION IS    98.75%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =         82.7 (      1.4 MIN)
 TOTAL WALL CLOCK TIME=         83.7 SECONDS, CPU UTILIZATION IS    98.76%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C               -0.000296029      -0.000110341       0.000185295
    2 C               -0.001510064      -0.000663516       0.000475554
    3 F                0.002212002       0.001083928      -0.000913024
    4 H               -0.000092663      -0.000114437       0.000108855
    5 H               -0.000263630      -0.000185668       0.000132947
    6 F               -0.000060388      -0.000026229       0.000036797
    7 H               -0.000016681       0.000056621       0.000002013
    8 H                0.000027451      -0.000040358      -0.000028437
  $VIB   
          IVIB=   1 IATOM=   3 ICOORD=   1 E=     -277.9332977696
 -2.960290173E-04-1.103412902E-04 1.852953318E-04-1.510064214E-03-6.635157543E-04
  4.755535162E-04 2.212002445E-03 1.083927641E-03-9.130238862E-04-9.266255580E-05
 -1.144368535E-04 1.088550823E-04-2.636297718E-04-1.856680205E-04 1.329467183E-04
 -6.038769646E-05-2.622924935E-05 3.679716657E-05-1.668056811E-05 5.662124985E-05
  2.013254979E-06 2.745137939E-05-4.035772304E-05-2.843718393E-05
 -1.745241654E-02-6.489626689E-03 1.523618016E+00
1   ATOM  3
                                        -------------------
   COORD  2                             NUCLEAR COORDINATES
                                        -------------------
     VIB  1

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.278070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =         82.7 (      1.4 MIN)
 TOTAL WALL CLOCK TIME=         83.7 SECONDS, CPU UTILIZATION IS    98.76%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4485150
        300 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =         83.0 (      1.4 MIN)
 TOTAL WALL CLOCK TIME=         84.1 SECONDS, CPU UTILIZATION IS    98.76%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332951064  -277.9332951064   0.001607185   0.000553295
   2  1  0     -277.9333011378    -0.0000060315   0.000325745   0.000090049
   3  2  0     -277.9333011048     0.0000000330   0.000189954   0.000099219
   4  3  0     -277.9333012193    -0.0000001145   0.000043598   0.000027454
   5  4  0     -277.9333012262    -0.0000000069   0.000014675   0.000010609
   6  5  0     -277.9333012268    -0.0000000006   0.000001967   0.000001232
   7  6  0     -277.9333012268    -0.0000000000   0.000000861   0.000000535

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.7 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9333012268 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9218814799
 TOTAL ELECTRON NUMBER             =        33.9996657650
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.86 TOTAL CPU TIME =         89.9 (      1.5 MIN)
 TOTAL WALL CLOCK TIME=         91.0 SECONDS, CPU UTILIZATION IS    98.82%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =         89.9 (      1.5 MIN)
 TOTAL WALL CLOCK TIME=         91.0 SECONDS, CPU UTILIZATION IS    98.81%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.00 TOTAL CPU TIME =         91.9 (      1.5 MIN)
 TOTAL WALL CLOCK TIME=         93.0 SECONDS, CPU UTILIZATION IS    98.84%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =         92.6 (      1.5 MIN)
 TOTAL WALL CLOCK TIME=         93.6 SECONDS, CPU UTILIZATION IS    98.85%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000126220       0.000122119      -0.000081403
    2 C               -0.000544448      -0.000981873       0.000289126
    3 F                0.000946859       0.001149906      -0.000544949
    4 H               -0.000215202      -0.000123554       0.000108816
    5 H               -0.000383082      -0.000171618       0.000222423
    6 F                0.000046293      -0.000039668       0.000046736
    7 H                0.000019539       0.000021320      -0.000015529
    8 H                0.000003822       0.000023368      -0.000025221
  $VIB   
          IVIB=   1 IATOM=   3 ICOORD=   2 E=     -277.9333012268
  1.262195226E-04 1.221188897E-04-8.140283850E-05-5.444480501E-04-9.818725380E-04
  2.891261619E-04 9.468590609E-04 1.149905926E-03-5.449491622E-04-2.152020720E-04
 -1.235542840E-04 1.088163624E-04-3.830822171E-04-1.716182832E-04 2.224233623E-04
  4.629283789E-05-3.966809582E-05 4.673588608E-05 1.953871898E-05 2.131994587E-05
 -1.552906064E-05 3.822198888E-06 2.336843955E-05-2.522071133E-05
 -4.817887612E-03-1.221103095E-02 1.521479399E+00
1   ATOM  3
                                        -------------------
   COORD  3                             NUCLEAR COORDINATES
                                        -------------------
     VIB  1

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.507849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =         92.6 (      1.5 MIN)
 TOTAL WALL CLOCK TIME=         93.7 SECONDS, CPU UTILIZATION IS    98.84%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4490567
        300 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =         92.9 (      1.5 MIN)
 TOTAL WALL CLOCK TIME=         94.0 SECONDS, CPU UTILIZATION IS    98.84%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332973963  -277.9332973963   0.001514493   0.000458459
   2  1  0     -277.9333033651    -0.0000059688   0.000367351   0.000095883
   3  2  0     -277.9333033042     0.0000000609   0.000223182   0.000114146
   4  3  0     -277.9333034621    -0.0000001579   0.000042910   0.000031087
   5  4  0     -277.9333034692    -0.0000000071   0.000015854   0.000010958
   6  5  0     -277.9333034700    -0.0000000008   0.000001962   0.000000911
   7  6  0     -277.9333034700    -0.0000000000   0.000001026   0.000000535

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.7 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9333034700 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9240182684
 TOTAL ELECTRON NUMBER             =        33.9996665297
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.88 TOTAL CPU TIME =         99.8 (      1.7 MIN)
 TOTAL WALL CLOCK TIME=        100.9 SECONDS, CPU UTILIZATION IS    98.90%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.02 TOTAL CPU TIME =         99.8 (      1.7 MIN)
 TOTAL WALL CLOCK TIME=        100.9 SECONDS, CPU UTILIZATION IS    98.91%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     1.99 TOTAL CPU TIME =        101.8 (      1.7 MIN)
 TOTAL WALL CLOCK TIME=        102.9 SECONDS, CPU UTILIZATION IS    98.91%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.67 TOTAL CPU TIME =        102.5 (      1.7 MIN)
 TOTAL WALL CLOCK TIME=        103.6 SECONDS, CPU UTILIZATION IS    98.93%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000125836       0.000044385      -0.000030813
    2 C                0.000653405       0.000384832      -0.001053550
    3 F               -0.000983588      -0.000455178       0.001017418
    4 H                0.000286522       0.000135143      -0.000123933
    5 H               -0.000145925      -0.000055826       0.000145632
    6 F                0.000037280      -0.000049839       0.000051828
    7 H                0.000017201       0.000016705       0.000001482
    8 H                0.000009268      -0.000020222      -0.000008063
  $VIB   
          IVIB=   1 IATOM=   3 ICOORD=   3 E=     -277.9333034700
  1.258356124E-04 4.438513741E-05-3.081317993E-05 6.534051560E-04 3.848319781E-04
 -1.053550144E-03-9.835877179E-04-4.551776115E-04 1.017417529E-03 2.865222759E-04
  1.351428981E-04-1.239328799E-04-1.459247302E-04-5.582625170E-05 1.456320606E-04
  3.728007778E-05-4.983881118E-05 5.182754547E-05 1.720134733E-05 1.670454303E-05
  1.481942924E-06 9.267978748E-06-2.022188230E-05-8.062873599E-06
  6.240400100E-03-7.788238471E-04 1.509437310E+00
1   ATOM  4
                                        -------------------
   COORD  1                             NUCLEAR COORDINATES
                                        -------------------
     VIB  1

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.736885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        102.5 (      1.7 MIN)
 TOTAL WALL CLOCK TIME=        103.6 SECONDS, CPU UTILIZATION IS    98.92%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4484307
        299 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =        102.8 (      1.7 MIN)
 TOTAL WALL CLOCK TIME=        103.9 SECONDS, CPU UTILIZATION IS    98.91%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9333035811  -277.9333035811   0.000855557   0.000268698
   2  1  0     -277.9333048531    -0.0000012719   0.000168376   0.000062886
   3  2  0     -277.9333048544    -0.0000000013   0.000099092   0.000076479
   4  3  0     -277.9333048908    -0.0000000364   0.000017435   0.000011794
   5  4  0     -277.9333048919    -0.0000000010   0.000004778   0.000003264
   6  5  0     -277.9333048919    -0.0000000001   0.000001071   0.000000765

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       5.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9333048919 AFTER   6 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9224618310
 TOTAL ELECTRON NUMBER             =        33.9996705591
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     5.90 TOTAL CPU TIME =        108.7 (      1.8 MIN)
 TOTAL WALL CLOCK TIME=        109.9 SECONDS, CPU UTILIZATION IS    98.95%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        108.7 (      1.8 MIN)
 TOTAL WALL CLOCK TIME=        109.9 SECONDS, CPU UTILIZATION IS    98.94%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.02 TOTAL CPU TIME =        110.7 (      1.8 MIN)
 TOTAL WALL CLOCK TIME=        111.9 SECONDS, CPU UTILIZATION IS    98.97%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =        111.4 (      1.9 MIN)
 TOTAL WALL CLOCK TIME=        112.5 SECONDS, CPU UTILIZATION IS    98.98%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000013182       0.000100430      -0.000214408
    2 C               -0.000636742       0.000183912      -0.000895574
    3 F               -0.000029289      -0.000007609       0.000394753
    4 H                0.000736523      -0.000246304       0.000713689
    5 H               -0.000080967      -0.000021237      -0.000019619
    6 F               -0.000011240      -0.000044277       0.000049632
    7 H                0.000015550       0.000026409      -0.000008197
    8 H               -0.000007017       0.000008677      -0.000020276
  $VIB   
          IVIB=   1 IATOM=   4 ICOORD=   1 E=     -277.9333048919
  1.318247023E-05 1.004299024E-04-2.144081417E-04-6.367419027E-04 1.839116764E-04
 -8.955737247E-04-2.928891146E-05-7.609016836E-06 3.947526955E-04 7.365228578E-04
 -2.463036276E-04 7.136886397E-04-8.096695439E-05-2.123739211E-05-1.961871131E-05
 -1.123996370E-05-4.427717053E-05 4.963224346E-05 1.554951005E-05 2.640881048E-05
 -8.197140771E-06-7.017105866E-06 8.676817824E-06-2.027586023E-05
 -1.167360920E-04-2.512605680E-03 1.517556520E+00
1   ATOM  4
                                        -------------------
   COORD  2                             NUCLEAR COORDINATES
                                        -------------------
     VIB  1

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.444122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        111.4 (      1.9 MIN)
 TOTAL WALL CLOCK TIME=        112.6 SECONDS, CPU UTILIZATION IS    98.97%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4485345
        300 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =        111.7 (      1.9 MIN)
 TOTAL WALL CLOCK TIME=        112.9 SECONDS, CPU UTILIZATION IS    98.96%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9333042537  -277.9333042537   0.001028422   0.000335939
   2  1  0     -277.9333054936    -0.0000012399   0.000295817   0.000085715
   3  2  0     -277.9333054550     0.0000000386   0.000148043   0.000110943
   4  3  0     -277.9333055780    -0.0000001230   0.000025593   0.000014106
   5  4  0     -277.9333055804    -0.0000000024   0.000006686   0.000004820
   6  5  0     -277.9333055807    -0.0000000003   0.000001217   0.000000576

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       5.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9333055807 AFTER   6 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9235176634
 TOTAL ELECTRON NUMBER             =        33.9996693948
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     5.93 TOTAL CPU TIME =        117.7 (      2.0 MIN)
 TOTAL WALL CLOCK TIME=        118.9 SECONDS, CPU UTILIZATION IS    99.00%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        117.7 (      2.0 MIN)
 TOTAL WALL CLOCK TIME=        118.9 SECONDS, CPU UTILIZATION IS    99.00%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.01 TOTAL CPU TIME =        119.7 (      2.0 MIN)
 TOTAL WALL CLOCK TIME=        120.9 SECONDS, CPU UTILIZATION IS    99.02%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =        120.4 (      2.0 MIN)
 TOTAL WALL CLOCK TIME=        121.5 SECONDS, CPU UTILIZATION IS    99.02%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000100256       0.000010391       0.000137504
    2 C                0.000265980      -0.000659408       0.000427388
    3 F               -0.000050907       0.000086352       0.000245096
    4 H               -0.000244848       0.000577422      -0.000650973
    5 H               -0.000155614       0.000032145      -0.000191463
    6 F                0.000048379      -0.000056718       0.000063525
    7 H                0.000012233       0.000042089      -0.000010008
    8 H                0.000024521      -0.000032273      -0.000021068
  $VIB   
          IVIB=   1 IATOM=   4 ICOORD=   2 E=     -277.9333055807
  1.002558874E-04 1.039071749E-05 1.375039450E-04 2.659800993E-04-6.594076588E-04
  4.273876902E-04-5.090670727E-05 8.635225150E-05 2.450958509E-04-2.448479048E-04
  5.774220223E-04-6.509728362E-04-1.556140656E-04 3.214487726E-05-1.914626204E-04
  4.837864189E-05-5.671832606E-05 6.352463989E-05 1.223310392E-05 4.208862496E-05
 -1.000844227E-05 2.452094520E-05-3.227250869E-05-2.106822710E-05
  4.736150101E-04-2.258351813E-03 1.519305971E+00
1   ATOM  4
                                        -------------------
   COORD  3                             NUCLEAR COORDINATES
                                        -------------------
     VIB  1

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.575740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        120.4 (      2.0 MIN)
 TOTAL WALL CLOCK TIME=        121.5 SECONDS, CPU UTILIZATION IS    99.01%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4484490
        299 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =        120.7 (      2.0 MIN)
 TOTAL WALL CLOCK TIME=        121.9 SECONDS, CPU UTILIZATION IS    99.02%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332913207  -277.9332913207   0.001870446   0.000384968
   2  1  0     -277.9332941800    -0.0000028592   0.000631568   0.000210959
   3  2  0     -277.9332943658    -0.0000001859   0.000266121   0.000192873
   4  3  0     -277.9332947534    -0.0000003876   0.000062442   0.000035340
   5  4  0     -277.9332947658    -0.0000000124   0.000017364   0.000009907
   6  5  0     -277.9332947674    -0.0000000016   0.000003792   0.000001720
   7  6  0     -277.9332947675    -0.0000000000   0.000001187   0.000000942

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9332947675 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9211820848
 TOTAL ELECTRON NUMBER             =        33.9996689428
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.88 TOTAL CPU TIME =        127.6 (      2.1 MIN)
 TOTAL WALL CLOCK TIME=        128.8 SECONDS, CPU UTILIZATION IS    99.05%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        127.6 (      2.1 MIN)
 TOTAL WALL CLOCK TIME=        128.8 SECONDS, CPU UTILIZATION IS    99.04%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.00 TOTAL CPU TIME =        129.6 (      2.2 MIN)
 TOTAL WALL CLOCK TIME=        130.8 SECONDS, CPU UTILIZATION IS    99.05%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =        130.2 (      2.2 MIN)
 TOTAL WALL CLOCK TIME=        131.5 SECONDS, CPU UTILIZATION IS    99.06%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000060166      -0.000008877      -0.000002861
    2 C               -0.000677467       0.000519871      -0.002643493
    3 F                0.000096280       0.000242930      -0.000088011
    4 H                0.000625617      -0.000713615       0.002773293
    5 H               -0.000151272      -0.000009874      -0.000088685
    6 F                0.000013192      -0.000042537       0.000060039
    7 H                0.000017745       0.000033692       0.000006518
    8 H                0.000015738      -0.000021589      -0.000016800
  $VIB   
          IVIB=   1 IATOM=   4 ICOORD=   3 E=     -277.9332947675
  6.016564696E-05-8.877355239E-06-2.861399021E-06-6.774672698E-04 5.198710171E-04
 -2.643492875E-03 9.628032140E-05 2.429296545E-04-8.801058984E-05 6.256171474E-04
 -7.136153128E-04 2.773293307E-03-1.512716143E-04-9.873687509E-06-8.868512062E-05
  1.319233591E-05-4.253699387E-05 6.003889971E-05 1.774521102E-05 3.369188725E-05
  6.518206292E-06 1.573822144E-05-2.158920940E-05-1.680042790E-05
 -3.688240496E-04-1.321473909E-03 1.515621549E+00
1   ATOM  5
                                        -------------------
   COORD  1                             NUCLEAR COORDINATES
                                        -------------------
     VIB  1

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.630113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        130.2 (      2.2 MIN)
 TOTAL WALL CLOCK TIME=        131.5 SECONDS, CPU UTILIZATION IS    99.05%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4484835
        299 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =        130.6 (      2.2 MIN)
 TOTAL WALL CLOCK TIME=        131.8 SECONDS, CPU UTILIZATION IS    99.05%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9333041608  -277.9333041608   0.000920418   0.000271533
   2  1  0     -277.9333053685    -0.0000012076   0.000259457   0.000087487
   3  2  0     -277.9333053203     0.0000000482   0.000139490   0.000114980
   4  3  0     -277.9333054554    -0.0000001351   0.000021300   0.000014803
   5  4  0     -277.9333054576    -0.0000000023   0.000007487   0.000005504
   6  5  0     -277.9333054579    -0.0000000003   0.000001283   0.000000778

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       5.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9333054579 AFTER   6 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9234593476
 TOTAL ELECTRON NUMBER             =        33.9996601600
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     5.89 TOTAL CPU TIME =        136.5 (      2.3 MIN)
 TOTAL WALL CLOCK TIME=        137.7 SECONDS, CPU UTILIZATION IS    99.08%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        136.5 (      2.3 MIN)
 TOTAL WALL CLOCK TIME=        137.8 SECONDS, CPU UTILIZATION IS    99.07%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.00 TOTAL CPU TIME =        138.5 (      2.3 MIN)
 TOTAL WALL CLOCK TIME=        139.8 SECONDS, CPU UTILIZATION IS    99.08%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.65 TOTAL CPU TIME =        139.1 (      2.3 MIN)
 TOTAL WALL CLOCK TIME=        140.4 SECONDS, CPU UTILIZATION IS    99.08%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000097226       0.000227470       0.000088690
    2 C               -0.000459340      -0.000393993      -0.000373159
    3 F               -0.000177930      -0.000153605      -0.000010865
    4 H               -0.000056934      -0.000132469      -0.000052700
    5 H                0.000573390       0.000476714       0.000327297
    6 F                0.000036945      -0.000060827       0.000051564
    7 H               -0.000006494       0.000039602      -0.000010280
    8 H               -0.000006863      -0.000002892      -0.000020548
  $VIB   
          IVIB=   1 IATOM=   5 ICOORD=   1 E=     -277.9333054579
  9.722644275E-05 2.274704307E-04 8.869041707E-05-4.593403225E-04-3.939929481E-04
 -3.731585466E-04-1.779298974E-04-1.536049616E-04-1.086481092E-05-5.693436607E-05
 -1.324694853E-04-5.270028121E-05 5.733903362E-04 4.767137181E-04 3.272970329E-04
  3.694485291E-05-6.082695642E-05 5.156397725E-05-6.493600440E-06 3.960196451E-05
 -1.028009917E-05-6.863445406E-06-2.891761899E-06-2.054768935E-05
  3.069342994E-04-4.353516669E-03 1.518459766E+00
1   ATOM  5
                                        -------------------
   COORD  2                             NUCLEAR COORDINATES
                                        -------------------
     VIB  1

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.592957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        139.1 (      2.3 MIN)
 TOTAL WALL CLOCK TIME=        140.4 SECONDS, CPU UTILIZATION IS    99.08%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4485544
        300 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =        139.5 (      2.3 MIN)
 TOTAL WALL CLOCK TIME=        140.8 SECONDS, CPU UTILIZATION IS    99.08%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332946170  -277.9332946170   0.001733895   0.000348265
   2  1  0     -277.9332970958    -0.0000024789   0.000565560   0.000207584
   3  2  0     -277.9332972789    -0.0000001830   0.000254334   0.000183033
   4  3  0     -277.9332976167    -0.0000003378   0.000060489   0.000033373
   5  4  0     -277.9332976282    -0.0000000115   0.000016652   0.000008972
   6  5  0     -277.9332976299    -0.0000000017   0.000003275   0.000002311
   7  6  0     -277.9332976299    -0.0000000000   0.000001041   0.000000841

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.7 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9332976299 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9244984862
 TOTAL ELECTRON NUMBER             =        33.9996692784
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.84 TOTAL CPU TIME =        146.3 (      2.4 MIN)
 TOTAL WALL CLOCK TIME=        147.7 SECONDS, CPU UTILIZATION IS    99.09%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.02 TOTAL CPU TIME =        146.3 (      2.4 MIN)
 TOTAL WALL CLOCK TIME=        147.7 SECONDS, CPU UTILIZATION IS    99.09%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     1.99 TOTAL CPU TIME =        148.3 (      2.5 MIN)
 TOTAL WALL CLOCK TIME=        149.7 SECONDS, CPU UTILIZATION IS    99.10%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =        149.0 (      2.5 MIN)
 TOTAL WALL CLOCK TIME=        150.3 SECONDS, CPU UTILIZATION IS    99.10%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000017733      -0.000134180      -0.000173338
    2 C               -0.000355641      -0.002140006      -0.001204072
    3 F               -0.000135079       0.000025434       0.000044432
    4 H               -0.000031827       0.000020695       0.000055275
    5 H                0.000452660       0.002248754       0.001233274
    6 F               -0.000006232      -0.000015176       0.000058349
    7 H                0.000036286       0.000008873       0.000002496
    8 H                0.000022099      -0.000014394      -0.000016418
  $VIB   
          IVIB=   1 IATOM=   5 ICOORD=   2 E=     -277.9332976299
  1.773259264E-05-1.341798688E-04-1.733378110E-04-3.556405662E-04-2.140006206E-03
 -1.204071888E-03-1.350787920E-04 2.543354143E-05 4.443249898E-05-3.182663841E-05
  2.069540851E-05 5.527517211E-05 4.526603005E-04 2.248753824E-03 1.233274152E-03
 -6.231551826E-06-1.517583206E-05 5.834933088E-05 3.628558217E-05 8.873192352E-06
  2.496211015E-06 2.209907309E-05-1.439405936E-05-1.641766586E-05
 -4.138831646E-04-4.334697315E-03 1.517616454E+00
1   ATOM  5
                                        -------------------
   COORD  3                             NUCLEAR COORDINATES
                                        -------------------
     VIB  1

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.442473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        149.0 (      2.5 MIN)
 TOTAL WALL CLOCK TIME=        150.3 SECONDS, CPU UTILIZATION IS    99.10%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4485396
        300 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =        149.3 (      2.5 MIN)
 TOTAL WALL CLOCK TIME=        150.7 SECONDS, CPU UTILIZATION IS    99.10%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9333002088  -277.9333002088   0.001142656   0.000275434
   2  1  0     -277.9333019653    -0.0000017565   0.000341419   0.000102028
   3  2  0     -277.9333019636     0.0000000017   0.000175243   0.000116577
   4  3  0     -277.9333021085    -0.0000001449   0.000038801   0.000021518
   5  4  0     -277.9333021124    -0.0000000039   0.000010069   0.000006432
   6  5  0     -277.9333021132    -0.0000000008   0.000002131   0.000001713
   7  6  0     -277.9333021132    -0.0000000000   0.000000611   0.000000488

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9333021132 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9238221916
 TOTAL ELECTRON NUMBER             =        33.9996728744
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.86 TOTAL CPU TIME =        156.2 (      2.6 MIN)
 TOTAL WALL CLOCK TIME=        157.6 SECONDS, CPU UTILIZATION IS    99.12%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        156.2 (      2.6 MIN)
 TOTAL WALL CLOCK TIME=        157.6 SECONDS, CPU UTILIZATION IS    99.12%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.00 TOTAL CPU TIME =        158.2 (      2.6 MIN)
 TOTAL WALL CLOCK TIME=        159.6 SECONDS, CPU UTILIZATION IS    99.13%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =        158.9 (      2.6 MIN)
 TOTAL WALL CLOCK TIME=        160.3 SECONDS, CPU UTILIZATION IS    99.13%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000013120       0.000056642      -0.000015007
    2 C               -0.000275015      -0.001221340      -0.001365618
    3 F                0.000101037       0.000338424       0.000160696
    4 H               -0.000113911      -0.000286610      -0.000108978
    5 H                0.000213584       0.001140565       0.001294167
    6 F                0.000029988      -0.000044197       0.000064349
    7 H                0.000017075       0.000031867      -0.000002792
    8 H                0.000014121      -0.000015350      -0.000026817
  $VIB   
          IVIB=   1 IATOM=   5 ICOORD=   3 E=     -277.9333021132
  1.311974281E-05 5.664187897E-05-1.500748651E-05-2.750151274E-04-1.221340210E-03
 -1.365617960E-03 1.010369335E-04 3.384240122E-04 1.606955480E-04-1.139110031E-04
 -2.866097131E-04-1.089775094E-04 2.135843249E-04 1.140564678E-03 1.294166599E-03
  2.998849264E-05-4.419711008E-05 6.434945656E-05 1.707525689E-05 3.186667111E-05
 -2.791830164E-06 1.412137988E-05-1.535020709E-05-2.681681683E-05
  2.664863394E-04-5.238126211E-03 1.518716111E+00
1   ATOM  6
                                        -------------------
   COORD  1                             NUCLEAR COORDINATES
                                        -------------------
     VIB  1

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.201858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        158.9 (      2.6 MIN)
 TOTAL WALL CLOCK TIME=        160.3 SECONDS, CPU UTILIZATION IS    99.13%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4487483
        300 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =        159.2 (      2.7 MIN)
 TOTAL WALL CLOCK TIME=        160.6 SECONDS, CPU UTILIZATION IS    99.12%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332887142  -277.9332887142   0.001416643   0.000574585
   2  1  0     -277.9332967543    -0.0000080401   0.000668973   0.000166758
   3  2  0     -277.9332965283     0.0000002260   0.000404173   0.000215211
   4  3  0     -277.9332971425    -0.0000006142   0.000062590   0.000049590
   5  4  0     -277.9332971573    -0.0000000148   0.000023900   0.000014582
   6  5  0     -277.9332971593    -0.0000000020   0.000003503   0.000001196
   7  6  0     -277.9332971593    -0.0000000000   0.000001687   0.000000982

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.7 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9332971593 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9249770843
 TOTAL ELECTRON NUMBER             =        33.9996704938
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.88 TOTAL CPU TIME =        166.1 (      2.8 MIN)
 TOTAL WALL CLOCK TIME=        167.5 SECONDS, CPU UTILIZATION IS    99.15%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        166.1 (      2.8 MIN)
 TOTAL WALL CLOCK TIME=        167.5 SECONDS, CPU UTILIZATION IS    99.15%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.00 TOTAL CPU TIME =        168.1 (      2.8 MIN)
 TOTAL WALL CLOCK TIME=        169.5 SECONDS, CPU UTILIZATION IS    99.15%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.67 TOTAL CPU TIME =        168.8 (      2.8 MIN)
 TOTAL WALL CLOCK TIME=        170.2 SECONDS, CPU UTILIZATION IS    99.15%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C               -0.001578071      -0.000625167      -0.000610560
    2 C               -0.000276093      -0.000173790      -0.000295002
    3 F               -0.000087133       0.000167477       0.000059621
    4 H               -0.000099094      -0.000039999       0.000000273
    5 H               -0.000075019      -0.000083594       0.000036037
    6 F                0.002286926       0.000916972       0.001043519
    7 H               -0.000008867      -0.000016983      -0.000107560
    8 H               -0.000162648      -0.000144915      -0.000126327
  $VIB   
          IVIB=   1 IATOM=   6 ICOORD=   1 E=     -277.9332971593
 -1.578070938E-03-6.251667705E-04-6.105602440E-04-2.760930331E-04-1.737900945E-04
 -2.950016062E-04-8.713297544E-05 1.674769371E-04 5.962078803E-05-9.909431832E-05
 -3.999925075E-05 2.727150855E-07-7.501893311E-05-8.359426705E-05 3.603746591E-05
  2.286925639E-03 9.169715563E-04 1.043518605E-03-8.866993569E-06-1.698312074E-05
 -1.075604157E-04-1.626484474E-04-1.449149899E-04-1.263273081E-04
 -1.745387850E-02-6.522350688E-03 1.513407124E+00
1   ATOM  6
                                        -------------------
   COORD  2                             NUCLEAR COORDINATES
                                        -------------------
     VIB  1

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.255872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        168.8 (      2.8 MIN)
 TOTAL WALL CLOCK TIME=        170.2 SECONDS, CPU UTILIZATION IS    99.15%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4484916
        299 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =        169.1 (      2.8 MIN)
 TOTAL WALL CLOCK TIME=        170.6 SECONDS, CPU UTILIZATION IS    99.15%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332992093  -277.9332992093   0.001608121   0.000422205
   2  1  0     -277.9333052756    -0.0000060663   0.000302330   0.000072459
   3  2  0     -277.9333052545     0.0000000211   0.000176317   0.000099581
   4  3  0     -277.9333053519    -0.0000000974   0.000043282   0.000029898
   5  4  0     -277.9333053589    -0.0000000069   0.000014069   0.000009908
   6  5  0     -277.9333053594    -0.0000000006   0.000001996   0.000001177
   7  6  0     -277.9333053595    -0.0000000000   0.000000676   0.000000434

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9333053595 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9239709138
 TOTAL ELECTRON NUMBER             =        33.9996749983
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.88 TOTAL CPU TIME =        176.0 (      2.9 MIN)
 TOTAL WALL CLOCK TIME=        177.5 SECONDS, CPU UTILIZATION IS    99.17%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        176.0 (      2.9 MIN)
 TOTAL WALL CLOCK TIME=        177.5 SECONDS, CPU UTILIZATION IS    99.16%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.00 TOTAL CPU TIME =        178.0 (      3.0 MIN)
 TOTAL WALL CLOCK TIME=        179.5 SECONDS, CPU UTILIZATION IS    99.17%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =        178.7 (      3.0 MIN)
 TOTAL WALL CLOCK TIME=        180.1 SECONDS, CPU UTILIZATION IS    99.17%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C               -0.000580206      -0.000920321      -0.000403028
    2 C                0.000153331       0.000060477      -0.000023234
    3 F                0.000020310       0.000153633       0.000049303
    4 H               -0.000062265      -0.000075803       0.000018028
    5 H               -0.000099041      -0.000019627       0.000033029
    6 F                0.000984646       0.000955287       0.000648986
    7 H               -0.000132342      -0.000024670      -0.000106940
    8 H               -0.000284434      -0.000128976      -0.000216143
  $VIB   
          IVIB=   1 IATOM=   6 ICOORD=   2 E=     -277.9333053595
 -5.802060765E-04-9.203212395E-04-4.030280657E-04 1.533313441E-04 6.047656918E-05
 -2.323387086E-05 2.031005073E-05 1.536329382E-04 4.930302655E-05-6.226478133E-05
 -7.580259716E-05 1.802761195E-05-9.904075907E-05-1.962673450E-05 3.302869253E-05
  9.846461624E-04 9.552867397E-04 6.489859217E-04-1.323418907E-04-2.467007326E-05
 -1.069400855E-04-2.844340497E-04-1.289756027E-04-2.161432308E-04
 -4.793575738E-03-1.216235751E-02 1.515600870E+00
1   ATOM  6
                                        -------------------
   COORD  3                             NUCLEAR COORDINATES
                                        -------------------
     VIB  1

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.508728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        178.7 (      3.0 MIN)
 TOTAL WALL CLOCK TIME=        180.2 SECONDS, CPU UTILIZATION IS    99.17%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4490004
        300 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =        179.0 (      3.0 MIN)
 TOTAL WALL CLOCK TIME=        180.5 SECONDS, CPU UTILIZATION IS    99.17%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332972470  -277.9332972470   0.001516144   0.000469485
   2  1  0     -277.9333032211    -0.0000059741   0.000366253   0.000096020
   3  2  0     -277.9333031603     0.0000000608   0.000222235   0.000113285
   4  3  0     -277.9333033177    -0.0000001574   0.000043014   0.000031199
   5  4  0     -277.9333033249    -0.0000000072   0.000015864   0.000010933
   6  5  0     -277.9333033256    -0.0000000007   0.000001953   0.000000925
   7  6  0     -277.9333033256    -0.0000000000   0.000001021   0.000000535

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.7 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9333033256 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9240219206
 TOTAL ELECTRON NUMBER             =        33.9996663167
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.86 TOTAL CPU TIME =        185.9 (      3.1 MIN)
 TOTAL WALL CLOCK TIME=        187.4 SECONDS, CPU UTILIZATION IS    99.18%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        185.9 (      3.1 MIN)
 TOTAL WALL CLOCK TIME=        187.4 SECONDS, CPU UTILIZATION IS    99.18%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.00 TOTAL CPU TIME =        187.9 (      3.1 MIN)
 TOTAL WALL CLOCK TIME=        189.4 SECONDS, CPU UTILIZATION IS    99.19%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =        188.5 (      3.1 MIN)
 TOTAL WALL CLOCK TIME=        190.1 SECONDS, CPU UTILIZATION IS    99.19%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C               -0.000548686      -0.000373056      -0.000998014
    2 C               -0.000018478      -0.000032507      -0.000088842
    3 F               -0.000018691       0.000141797       0.000044301
    4 H               -0.000066241      -0.000052747       0.000017782
    5 H               -0.000085754      -0.000047197       0.000041172
    6 F                0.001005768       0.000547071       0.001029368
    7 H               -0.000336246      -0.000170900      -0.000141403
    8 H                0.000068328      -0.000012461       0.000095637
  $VIB   
          IVIB=   1 IATOM=   6 ICOORD=   3 E=     -277.9333033256
 -5.486858594E-04-3.730562427E-04-9.980144421E-04-1.847791317E-05-3.250688070E-05
 -8.884180625E-05-1.869141175E-05 1.417974604E-04 4.430061992E-05-6.624147164E-05
 -5.274718051E-05 1.778159108E-05-8.575390420E-05-4.719661103E-05 4.117210724E-05
  1.005768423E-03 5.470707939E-04 1.029368211E-03-3.362455284E-04-1.709000922E-04
 -1.414028413E-04 6.832766577E-05-1.246124708E-05 9.563656055E-05
 -5.431513906E-03-5.681653815E-03 1.509417507E+00
1   ATOM  7
                                        -------------------
   COORD  1                             NUCLEAR COORDINATES
                                        -------------------
     VIB  1

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.717087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        188.5 (      3.1 MIN)
 TOTAL WALL CLOCK TIME=        190.1 SECONDS, CPU UTILIZATION IS    99.18%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4485773
        300 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.35 TOTAL CPU TIME =        188.9 (      3.1 MIN)
 TOTAL WALL CLOCK TIME=        190.4 SECONDS, CPU UTILIZATION IS    99.19%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9333037596  -277.9333037596   0.000866108   0.000305569
   2  1  0     -277.9333050372    -0.0000012775   0.000166263   0.000062523
   3  2  0     -277.9333050390    -0.0000000018   0.000098208   0.000075993
   4  3  0     -277.9333050746    -0.0000000356   0.000017367   0.000012050
   5  4  0     -277.9333050757    -0.0000000011   0.000004840   0.000003178
   6  5  0     -277.9333050757    -0.0000000001   0.000001062   0.000000732

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       5.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9333050757 AFTER   6 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9233892023
 TOTAL ELECTRON NUMBER             =        33.9996693088
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     5.91 TOTAL CPU TIME =        194.8 (      3.2 MIN)
 TOTAL WALL CLOCK TIME=        196.4 SECONDS, CPU UTILIZATION IS    99.20%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        194.8 (      3.2 MIN)
 TOTAL WALL CLOCK TIME=        196.4 SECONDS, CPU UTILIZATION IS    99.19%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.00 TOTAL CPU TIME =        196.8 (      3.3 MIN)
 TOTAL WALL CLOCK TIME=        198.4 SECONDS, CPU UTILIZATION IS    99.20%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =        197.5 (      3.3 MIN)
 TOTAL WALL CLOCK TIME=        199.0 SECONDS, CPU UTILIZATION IS    99.20%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C               -0.000656804       0.000243054       0.000790522
    2 C                0.000038231       0.000037889       0.000109396
    3 F               -0.000037482       0.000149101       0.000046345
    4 H               -0.000066583      -0.000070547       0.000010689
    5 H               -0.000109413      -0.000034310       0.000028138
    6 F               -0.000002800      -0.000199069      -0.000299024
    7 H                0.000813265      -0.000148019      -0.000713630
    8 H                0.000021586       0.000021903       0.000027563
  $VIB   
          IVIB=   1 IATOM=   7 ICOORD=   1 E=     -277.9333050757
 -6.568041507E-04 2.430537833E-04 7.905220094E-04 3.823067402E-05 3.788854714E-05
  1.093961824E-04-3.748229364E-05 1.491008929E-04 4.634505739E-05-6.658275157E-05
 -7.054714409E-05 1.068941918E-05-1.094125676E-04-3.431036086E-05 2.813838585E-05
 -2.799607182E-06-1.990694230E-04-2.990242200E-04 8.132649832E-04-1.480190389E-04
 -7.136299369E-04 2.158571345E-05 2.190274349E-05 2.756310256E-05
 -1.188779144E-04-2.531704893E-03 1.519500690E+00
1   ATOM  7
                                        -------------------
   COORD  2                             NUCLEAR COORDINATES
                                        -------------------
     VIB  1

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.454528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        197.5 (      3.3 MIN)
 TOTAL WALL CLOCK TIME=        199.0 SECONDS, CPU UTILIZATION IS    99.20%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4484789
        299 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =        197.8 (      3.3 MIN)
 TOTAL WALL CLOCK TIME=        199.4 SECONDS, CPU UTILIZATION IS    99.20%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9333044693  -277.9333044693   0.001024559   0.000311504
   2  1  0     -277.9333057064    -0.0000012372   0.000295528   0.000085519
   3  2  0     -277.9333056678     0.0000000387   0.000148062   0.000111045
   4  3  0     -277.9333057903    -0.0000001225   0.000025422   0.000014041
   5  4  0     -277.9333057929    -0.0000000025   0.000006697   0.000004790
   6  5  0     -277.9333057932    -0.0000000003   0.000001200   0.000000571

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       5.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9333057932 AFTER   6 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9223390263
 TOTAL ELECTRON NUMBER             =        33.9996704675
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     5.91 TOTAL CPU TIME =        203.7 (      3.4 MIN)
 TOTAL WALL CLOCK TIME=        205.3 SECONDS, CPU UTILIZATION IS    99.20%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.02 TOTAL CPU TIME =        203.7 (      3.4 MIN)
 TOTAL WALL CLOCK TIME=        205.4 SECONDS, CPU UTILIZATION IS    99.21%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.00 TOTAL CPU TIME =        205.7 (      3.4 MIN)
 TOTAL WALL CLOCK TIME=        207.4 SECONDS, CPU UTILIZATION IS    99.21%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.65 TOTAL CPU TIME =        206.4 (      3.4 MIN)
 TOTAL WALL CLOCK TIME=        208.0 SECONDS, CPU UTILIZATION IS    99.21%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000239337      -0.000597756      -0.000529534
    2 C                0.000124808      -0.000052273      -0.000243255
    3 F                0.000021994       0.000136884       0.000032533
    4 H               -0.000069953      -0.000054983       0.000012523
    5 H               -0.000077702      -0.000075436       0.000028710
    6 F               -0.000023961      -0.000106229      -0.000147621
    7 H               -0.000161016       0.000675108       0.000647132
    8 H               -0.000053506       0.000074684       0.000199512
  $VIB   
          IVIB=   1 IATOM=   7 ICOORD=   2 E=     -277.9333057932
  2.393367425E-04-5.977556965E-04-5.295336046E-04 1.248081089E-04-5.227307461E-05
 -2.432549311E-04 2.199352757E-05 1.368840448E-04 3.253260743E-05-6.995261809E-05
 -5.498255375E-05 1.252293486E-05-7.770248642E-05-7.543607189E-05 2.870990927E-05
 -2.396146825E-05-1.062285195E-04-1.476211956E-04-1.610162418E-04 6.751082900E-04
  6.471319496E-04-5.350556442E-05 7.468358140E-05 1.995123302E-04
  4.866969833E-04-2.257205029E-03 1.517751433E+00
1   ATOM  7
                                        -------------------
   COORD  3                             NUCLEAR COORDINATES
                                        -------------------
     VIB  1

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.580729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        206.4 (      3.4 MIN)
 TOTAL WALL CLOCK TIME=        208.0 SECONDS, CPU UTILIZATION IS    99.21%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4484493
        299 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.35 TOTAL CPU TIME =        206.7 (      3.4 MIN)
 TOTAL WALL CLOCK TIME=        208.4 SECONDS, CPU UTILIZATION IS    99.21%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332914754  -277.9332914754   0.001872359   0.000385937
   2  1  0     -277.9332943310    -0.0000028555   0.000632740   0.000210726
   3  2  0     -277.9332945221    -0.0000001911   0.000266258   0.000192604
   4  3  0     -277.9332949081    -0.0000003860   0.000062527   0.000035424
   5  4  0     -277.9332949200    -0.0000000119   0.000017373   0.000009921
   6  5  0     -277.9332949218    -0.0000000018   0.000003790   0.000001722
   7  6  0     -277.9332949219    -0.0000000000   0.000001181   0.000000941

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9332949219 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9211800801
 TOTAL ELECTRON NUMBER             =        33.9996690311
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.88 TOTAL CPU TIME =        213.6 (      3.6 MIN)
 TOTAL WALL CLOCK TIME=        215.3 SECONDS, CPU UTILIZATION IS    99.22%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        213.6 (      3.6 MIN)
 TOTAL WALL CLOCK TIME=        215.3 SECONDS, CPU UTILIZATION IS    99.22%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.00 TOTAL CPU TIME =        215.6 (      3.6 MIN)
 TOTAL WALL CLOCK TIME=        217.3 SECONDS, CPU UTILIZATION IS    99.22%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.65 TOTAL CPU TIME =        216.3 (      3.6 MIN)
 TOTAL WALL CLOCK TIME=        218.0 SECONDS, CPU UTILIZATION IS    99.22%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000785635      -0.000501646      -0.002588854
    2 C                0.000046974       0.000020187      -0.000061441
    3 F                0.000005348       0.000134474       0.000052332
    4 H               -0.000066733      -0.000069588       0.000022730
    5 H               -0.000092091      -0.000046035       0.000032477
    6 F               -0.000078151      -0.000150775      -0.000081619
    7 H               -0.000675637       0.000670443       0.002761671
    8 H                0.000074655      -0.000057061      -0.000137297
  $VIB   
          IVIB=   1 IATOM=   7 ICOORD=   3 E=     -277.9332949219
  7.856350268E-04-5.016456122E-04-2.588853543E-03 4.697449545E-05 2.018744510E-05
 -6.144056744E-05 5.348324210E-06 1.344737530E-04 5.233231973E-05-6.673331642E-05
 -6.958845373E-05 2.272954693E-05-9.209100180E-05-4.603465444E-05 3.247690204E-05
 -7.815111074E-05-1.507749694E-04-8.161905570E-05-6.756372830E-04 6.704434044E-04
  2.761671138E-03 7.465486544E-05-5.706091284E-05-1.372967399E-04
  1.195434030E-03-5.127663038E-03 1.515613974E+00
1   ATOM  8
                                        -------------------
   COORD  1                             NUCLEAR COORDINATES
                                        -------------------
     VIB  1

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.610656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        216.3 (      3.6 MIN)
 TOTAL WALL CLOCK TIME=        218.0 SECONDS, CPU UTILIZATION IS    99.22%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4485251
        300 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =        216.6 (      3.6 MIN)
 TOTAL WALL CLOCK TIME=        218.3 SECONDS, CPU UTILIZATION IS    99.22%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9333048851  -277.9333048851   0.000913236   0.000286536
   2  1  0     -277.9333060950    -0.0000012099   0.000262228   0.000089438
   3  2  0     -277.9333060477     0.0000000473   0.000140043   0.000115299
   4  3  0     -277.9333061829    -0.0000001353   0.000021480   0.000014974
   5  4  0     -277.9333061853    -0.0000000024   0.000007500   0.000005426
   6  5  0     -277.9333061856    -0.0000000003   0.000001295   0.000000778

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       5.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9333061856 AFTER   6 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9223921045
 TOTAL ELECTRON NUMBER             =        33.9996801650
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     5.91 TOTAL CPU TIME =        222.5 (      3.7 MIN)
 TOTAL WALL CLOCK TIME=        224.3 SECONDS, CPU UTILIZATION IS    99.22%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.02 TOTAL CPU TIME =        222.5 (      3.7 MIN)
 TOTAL WALL CLOCK TIME=        224.3 SECONDS, CPU UTILIZATION IS    99.22%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.00 TOTAL CPU TIME =        224.5 (      3.7 MIN)
 TOTAL WALL CLOCK TIME=        226.3 SECONDS, CPU UTILIZATION IS    99.23%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.65 TOTAL CPU TIME =        225.2 (      3.8 MIN)
 TOTAL WALL CLOCK TIME=        227.0 SECONDS, CPU UTILIZATION IS    99.23%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C               -0.000491376      -0.000336268       0.000266587
    2 C                0.000122802       0.000164712      -0.000193889
    3 F                0.000009790       0.000133211       0.000044219
    4 H               -0.000088281      -0.000057269       0.000012795
    5 H               -0.000109101      -0.000046171       0.000028573
    6 F               -0.000150670      -0.000345036       0.000106107
    7 H                0.000025137      -0.000035311       0.000054656
    8 H                0.000681699       0.000522132      -0.000319046
  $VIB   
          IVIB=   1 IATOM=   8 ICOORD=   1 E=     -277.9333061856
 -4.913761091E-04-3.362677536E-04 2.665867233E-04 1.228016621E-04 1.647121737E-04
 -1.938893483E-04 9.789885959E-06 1.332110941E-04 4.421865352E-05-8.828070517E-05
 -5.726937186E-05 1.279476409E-05-1.091012783E-04-4.617103149E-05 2.857256416E-05
 -1.506695303E-04-3.450358323E-04 1.061067905E-04 2.513740640E-05-3.531091820E-05
  5.465611082E-05 6.816986684E-04 5.221316396E-04-3.190462581E-04
  3.040769243E-04-4.379524982E-03 1.518625041E+00
1   ATOM  8
                                        -------------------
   COORD  2                             NUCLEAR COORDINATES
                                        -------------------
     VIB  1

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.613474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        225.2 (      3.8 MIN)
 TOTAL WALL CLOCK TIME=        227.0 SECONDS, CPU UTILIZATION IS    99.23%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4484501
        299 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =        225.6 (      3.8 MIN)
 TOTAL WALL CLOCK TIME=        227.3 SECONDS, CPU UTILIZATION IS    99.23%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332947376  -277.9332947376   0.001731749   0.000346092
   2  1  0     -277.9332972097    -0.0000024721   0.000563917   0.000205836
   3  2  0     -277.9332973864    -0.0000001767   0.000253896   0.000182816
   4  3  0     -277.9332977221    -0.0000003356   0.000060030   0.000033301
   5  4  0     -277.9332977336    -0.0000000116   0.000016722   0.000008955
   6  5  0     -277.9332977352    -0.0000000016   0.000003211   0.000002265
   7  6  0     -277.9332977353    -0.0000000000   0.000001032   0.000000819

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9332977353 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9213623525
 TOTAL ELECTRON NUMBER             =        33.9996709376
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.86 TOTAL CPU TIME =        232.4 (      3.9 MIN)
 TOTAL WALL CLOCK TIME=        234.2 SECONDS, CPU UTILIZATION IS    99.24%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.02 TOTAL CPU TIME =        232.4 (      3.9 MIN)
 TOTAL WALL CLOCK TIME=        234.2 SECONDS, CPU UTILIZATION IS    99.24%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.01 TOTAL CPU TIME =        234.4 (      3.9 MIN)
 TOTAL WALL CLOCK TIME=        236.2 SECONDS, CPU UTILIZATION IS    99.24%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =        235.1 (      3.9 MIN)
 TOTAL WALL CLOCK TIME=        236.9 SECONDS, CPU UTILIZATION IS    99.24%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C               -0.000363209      -0.002038512       0.001055260
    2 C                0.000042502      -0.000196639       0.000065823
    3 F               -0.000032130       0.000178405       0.000037523
    4 H               -0.000045649      -0.000087874      -0.000000175
    5 H               -0.000080154      -0.000057600       0.000024327
    6 F               -0.000108815      -0.000167522       0.000050475
    7 H                0.000049613       0.000115689      -0.000050671
    8 H                0.000537842       0.002254052      -0.001182562
  $VIB   
          IVIB=   1 IATOM=   8 ICOORD=   2 E=     -277.9332977353
 -3.632094111E-04-2.038511601E-03 1.055260086E-03 4.250172156E-05-1.966389109E-04
  6.582254069E-05-3.212995864E-05 1.784047502E-04 3.752345095E-05-4.564938799E-05
 -8.787404117E-05-1.748983078E-07-8.015359761E-05-5.759958696E-05 2.432666629E-05
 -1.088145855E-04-1.675224744E-04 5.047497830E-05 4.961315068E-05 1.156893726E-04
 -5.067059192E-05 5.378420686E-04 2.254052492E-03-1.182562232E-03
 -4.251011062E-04-4.395799681E-03 1.519486964E+00
1   ATOM  8
                                        -------------------
   COORD  3                             NUCLEAR COORDINATES
                                        -------------------
     VIB  1

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.434295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        235.1 (      3.9 MIN)
 TOTAL WALL CLOCK TIME=        236.9 SECONDS, CPU UTILIZATION IS    99.24%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4485886
        300 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =        235.4 (      3.9 MIN)
 TOTAL WALL CLOCK TIME=        237.2 SECONDS, CPU UTILIZATION IS    99.24%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9333008073  -277.9333008073   0.001139586   0.000274147
   2  1  0     -277.9333025612    -0.0000017539   0.000340748   0.000101927
   3  2  0     -277.9333025561     0.0000000051   0.000174987   0.000116776
   4  3  0     -277.9333027017    -0.0000001456   0.000038743   0.000021375
   5  4  0     -277.9333027059    -0.0000000041   0.000010035   0.000006385
   6  5  0     -277.9333027065    -0.0000000007   0.000002124   0.000001705
   7  6  0     -277.9333027065    -0.0000000000   0.000000609   0.000000491

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9333027065 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9238178689
 TOTAL ELECTRON NUMBER             =        33.9996730642
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.87 TOTAL CPU TIME =        242.3 (      4.0 MIN)
 TOTAL WALL CLOCK TIME=        244.2 SECONDS, CPU UTILIZATION IS    99.24%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        242.3 (      4.0 MIN)
 TOTAL WALL CLOCK TIME=        244.2 SECONDS, CPU UTILIZATION IS    99.24%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.00 TOTAL CPU TIME =        244.3 (      4.1 MIN)
 TOTAL WALL CLOCK TIME=        246.2 SECONDS, CPU UTILIZATION IS    99.24%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.67 TOTAL CPU TIME =        245.0 (      4.1 MIN)
 TOTAL WALL CLOCK TIME=        246.8 SECONDS, CPU UTILIZATION IS    99.25%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000380317       0.001230772      -0.001300647
    2 C                0.000093687      -0.000045724      -0.000072741
    3 F               -0.000011621       0.000136230       0.000056601
    4 H               -0.000065897      -0.000067767       0.000013377
    5 H               -0.000090462      -0.000052202       0.000022464
    6 F               -0.000083251      -0.000247213       0.000167574
    7 H                0.000064950       0.000251435      -0.000124540
    8 H               -0.000287723      -0.001205531       0.001237912
  $VIB   
          IVIB=   1 IATOM=   8 ICOORD=   3 E=     -277.9333027065
  3.803168896E-04 1.230772309E-03-1.300646644E-03 9.368707084E-05-4.572442205E-05
 -7.274079455E-05-1.162079773E-05 1.362297414E-04 5.660099190E-05-6.589726043E-05
 -6.776672046E-05 1.337679500E-05-9.046214861E-05-5.220188782E-05 2.246404743E-05
 -8.325082519E-05-2.472131910E-04 1.675736231E-04 6.494972786E-05 2.514354180E-04
 -1.245398917E-04-2.877226564E-04-1.205531247E-03 1.237911872E-03
  5.621949768E-04-1.228607702E-03 1.518727088E+00
1   ATOM  1
                                        -------------------
   COORD  1                             NUCLEAR COORDINATES
                                        -------------------
     VIB  2

                       ATOM             X              Y              Z

                 1  C               -1.142543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        245.0 (      4.1 MIN)
 TOTAL WALL CLOCK TIME=        246.9 SECONDS, CPU UTILIZATION IS    99.24%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4484290
        299 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =        245.3 (      4.1 MIN)
 TOTAL WALL CLOCK TIME=        247.2 SECONDS, CPU UTILIZATION IS    99.24%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332705236  -277.9332705236   0.001766963   0.001000745
   2  1  0     -277.9332851746    -0.0000146510   0.001162719   0.000413172
   3  2  0     -277.9332845340     0.0000006406   0.000636452   0.000509764
   4  3  0     -277.9332869490    -0.0000024150   0.000058438   0.000048455
   5  4  0     -277.9332869709    -0.0000000219   0.000024681   0.000014886
   6  5  0     -277.9332869742    -0.0000000033   0.000003997   0.000002281
   7  6  0     -277.9332869743    -0.0000000001   0.000001615   0.000001361

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.7 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9332869743 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9229300535
 TOTAL ELECTRON NUMBER             =        33.9996803843
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.87 TOTAL CPU TIME =        252.2 (      4.2 MIN)
 TOTAL WALL CLOCK TIME=        254.1 SECONDS, CPU UTILIZATION IS    99.25%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        252.2 (      4.2 MIN)
 TOTAL WALL CLOCK TIME=        254.1 SECONDS, CPU UTILIZATION IS    99.25%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.00 TOTAL CPU TIME =        254.2 (      4.2 MIN)
 TOTAL WALL CLOCK TIME=        256.1 SECONDS, CPU UTILIZATION IS    99.25%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.67 TOTAL CPU TIME =        254.9 (      4.2 MIN)
 TOTAL WALL CLOCK TIME=        256.8 SECONDS, CPU UTILIZATION IS    99.25%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C               -0.004338839      -0.000071691       0.000591586
    2 C                0.001287969      -0.000642308      -0.000120155
    3 F                0.000333767       0.000059960      -0.000037708
    4 H               -0.000038393      -0.000125087      -0.000010140
    5 H               -0.000142923      -0.000030704       0.000055077
    6 F                0.001642569       0.000576061       0.000643932
    7 H                0.000711791      -0.000169348      -0.000766483
    8 H                0.000544058       0.000403117      -0.000356108
  $VIB   
          IVIB=   2 IATOM=   1 ICOORD=   1 E=     -277.9332869743
 -4.338838708E-03-7.169138803E-05 5.915857235E-04 1.287968624E-03-6.423075219E-04
 -1.201550521E-04 3.337671176E-04 5.995993093E-05-3.770806732E-05-3.839274298E-05
 -1.250872195E-04-1.014044104E-05-1.429227088E-04-3.070433295E-05 5.507721946E-05
  1.642569237E-03 5.760614566E-04 6.439319351E-04 7.117908656E-04-1.693476282E-04
 -7.664833516E-04 5.440583155E-04 4.031167030E-04-3.561079660E-04
 -1.814695555E-02-6.964583541E-03 1.513843469E+00
1   ATOM  1
                                        -------------------
   COORD  2                             NUCLEAR COORDINATES
                                        -------------------
     VIB  2

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.881787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        254.9 (      4.2 MIN)
 TOTAL WALL CLOCK TIME=        256.8 SECONDS, CPU UTILIZATION IS    99.25%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4485169
        300 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =        255.2 (      4.3 MIN)
 TOTAL WALL CLOCK TIME=        257.1 SECONDS, CPU UTILIZATION IS    99.25%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332685353  -277.9332685353   0.001847244   0.000697561
   2  1  0     -277.9332824128    -0.0000138775   0.000743569   0.000315341
   3  2  0     -277.9332820766     0.0000003362   0.000448688   0.000386906
   4  3  0     -277.9332831954    -0.0000011187   0.000085646   0.000045723
   5  4  0     -277.9332832175    -0.0000000221   0.000030817   0.000018239
   6  5  0     -277.9332832220    -0.0000000045   0.000003783   0.000002759
   7  6  0     -277.9332832220    -0.0000000001   0.000002155   0.000001008

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9332832220 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9230164410
 TOTAL ELECTRON NUMBER             =        33.9996728509
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.86 TOTAL CPU TIME =        262.1 (      4.4 MIN)
 TOTAL WALL CLOCK TIME=        264.1 SECONDS, CPU UTILIZATION IS    99.25%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.03 TOTAL CPU TIME =        262.1 (      4.4 MIN)
 TOTAL WALL CLOCK TIME=        264.1 SECONDS, CPU UTILIZATION IS    99.26%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     1.99 TOTAL CPU TIME =        264.1 (      4.4 MIN)
 TOTAL WALL CLOCK TIME=        266.1 SECONDS, CPU UTILIZATION IS    99.26%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =        264.8 (      4.4 MIN)
 TOTAL WALL CLOCK TIME=        266.7 SECONDS, CPU UTILIZATION IS    99.26%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C               -0.000019662      -0.005059750       0.000135273
    2 C               -0.000575271       0.001292465      -0.000065397
    3 F                0.000145684       0.000053624       0.000040763
    4 H               -0.000133404      -0.000044840       0.000055408
    5 H               -0.000283285       0.000117184       0.000007186
    6 F                0.000677024       0.000913355       0.000458014
    7 H               -0.000190801       0.000664040       0.000547507
    8 H                0.000379715       0.002063922      -0.001178754
  $VIB   
          IVIB=   2 IATOM=   1 ICOORD=   2 E=     -277.9332832220
 -1.966192963E-05-5.059749545E-03 1.352732635E-04-5.752705652E-04 1.292464678E-03
 -6.539719959E-05 1.456843907E-04 5.362351973E-05 4.076269768E-05-1.334043212E-04
 -4.484028190E-05 5.540803602E-05-2.832851830E-04 1.171844099E-04 7.186002815E-06
  6.770235595E-04 9.133550883E-04 4.580137274E-04-1.908006607E-04 6.640397636E-04
  5.475070310E-04 3.797147095E-04 2.063922367E-03-1.178753559E-03
 -5.582331072E-03-1.237289763E-02 1.515858031E+00
1   ATOM  1
                                        -------------------
   COORD  3                             NUCLEAR COORDINATES
                                        -------------------
     VIB  2

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.634125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        264.8 (      4.4 MIN)
 TOTAL WALL CLOCK TIME=        266.8 SECONDS, CPU UTILIZATION IS    99.25%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4485168
        300 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.33 TOTAL CPU TIME =        265.1 (      4.4 MIN)
 TOTAL WALL CLOCK TIME=        267.1 SECONDS, CPU UTILIZATION IS    99.25%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332667381  -277.9332667381   0.001947075   0.000808959
   2  1  0     -277.9332801065    -0.0000133685   0.000587986   0.000177503
   3  2  0     -277.9332799297     0.0000001769   0.000429829   0.000248844
   4  3  0     -277.9332805749    -0.0000006452   0.000077801   0.000053091
   5  4  0     -277.9332806051    -0.0000000302   0.000014950   0.000010094
   6  5  0     -277.9332806059    -0.0000000009   0.000005448   0.000004111
   7  6  0     -277.9332806061    -0.0000000001   0.000001495   0.000000840

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9332806061 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9231607293
 TOTAL ELECTRON NUMBER             =        33.9996684495
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.88 TOTAL CPU TIME =        272.0 (      4.5 MIN)
 TOTAL WALL CLOCK TIME=        274.0 SECONDS, CPU UTILIZATION IS    99.26%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.02 TOTAL CPU TIME =        272.0 (      4.5 MIN)
 TOTAL WALL CLOCK TIME=        274.0 SECONDS, CPU UTILIZATION IS    99.26%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.00 TOTAL CPU TIME =        274.0 (      4.6 MIN)
 TOTAL WALL CLOCK TIME=        276.0 SECONDS, CPU UTILIZATION IS    99.26%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.67 TOTAL CPU TIME =        274.7 (      4.6 MIN)
 TOTAL WALL CLOCK TIME=        276.7 SECONDS, CPU UTILIZATION IS    99.27%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000648421       0.000250056      -0.005589360
    2 C                0.000104565      -0.000040958       0.000694734
    3 F               -0.000214512       0.000202473       0.000052773
    4 H                0.000124895      -0.000227077      -0.000012529
    5 H               -0.000200279       0.000094614       0.000019130
    6 F                0.000601804       0.000325211       0.001024007
    7 H               -0.000784769       0.000518569       0.002555338
    8 H               -0.000280124      -0.001122888       0.001255906
  $VIB   
          IVIB=   2 IATOM=   1 ICOORD=   3 E=     -277.9332806061
  6.484206912E-04 2.500562515E-04-5.589359715E-03 1.045647251E-04-4.095813936E-05
  6.947336991E-04-2.145120696E-04 2.024731967E-04 5.277344557E-05 1.248953007E-04
 -2.270773530E-04-1.252906696E-05-2.002792896E-04 9.461398339E-05 1.913017751E-05
  6.018044087E-04 3.252107813E-04 1.024007246E-03-7.847693789E-04 5.185691334E-04
  2.555338092E-03-2.801243876E-04-1.122887854E-03 1.255906121E-03
 -4.056123866E-03-6.345023581E-03 1.506618256E+00
1   ATOM  2
                                        -------------------
   COORD  1                             NUCLEAR COORDINATES
                                        -------------------
     VIB  2

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.122865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        274.7 (      4.6 MIN)
 TOTAL WALL CLOCK TIME=        276.7 SECONDS, CPU UTILIZATION IS    99.26%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4485717
        300 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.33 TOTAL CPU TIME =        275.0 (      4.6 MIN)
 TOTAL WALL CLOCK TIME=        277.0 SECONDS, CPU UTILIZATION IS    99.26%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332714720  -277.9332714720   0.001782674   0.001024449
   2  1  0     -277.9332859823    -0.0000145103   0.001189442   0.000427942
   3  2  0     -277.9332853422     0.0000006401   0.000651557   0.000492833
   4  3  0     -277.9332878252    -0.0000024830   0.000061881   0.000051015
   5  4  0     -277.9332878478    -0.0000000226   0.000025985   0.000016045
   6  5  0     -277.9332878511    -0.0000000033   0.000003471   0.000001977
   7  6  0     -277.9332878511    -0.0000000000   0.000001549   0.000001186

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9332878511 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9229393932
 TOTAL ELECTRON NUMBER             =        33.9996607648
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.87 TOTAL CPU TIME =        281.9 (      4.7 MIN)
 TOTAL WALL CLOCK TIME=        284.0 SECONDS, CPU UTILIZATION IS    99.26%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.02 TOTAL CPU TIME =        281.9 (      4.7 MIN)
 TOTAL WALL CLOCK TIME=        284.0 SECONDS, CPU UTILIZATION IS    99.26%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.00 TOTAL CPU TIME =        283.9 (      4.7 MIN)
 TOTAL WALL CLOCK TIME=        286.0 SECONDS, CPU UTILIZATION IS    99.27%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =        284.5 (      4.7 MIN)
 TOTAL WALL CLOCK TIME=        286.6 SECONDS, CPU UTILIZATION IS    99.27%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.001293387      -0.000606362       0.000010495
    2 C               -0.004303066      -0.000070712      -0.000723709
    3 F                0.001572666       0.000744925      -0.000520314
    4 H                0.000633193      -0.000271310       0.000767681
    5 H                0.000435571       0.000355112       0.000365303
    6 F                0.000365804      -0.000134799       0.000135055
    7 H                0.000044185      -0.000029467       0.000012240
    8 H               -0.000041739       0.000012613      -0.000046752
  $VIB   
          IVIB=   2 IATOM=   2 ICOORD=   1 E=     -277.9332878511
  1.293386631E-03-6.063624235E-04 1.049545085E-05-4.303065640E-03-7.071189011E-05
 -7.237092767E-04 1.572666488E-03 7.449248827E-04-5.203136298E-04 6.331926797E-04
 -2.713098487E-04 7.676806596E-04 4.355711325E-04 3.551124377E-04 3.653030751E-04
  3.658035538E-04-1.347992534E-04 1.350552693E-04 4.418454519E-05-2.946694826E-05
  1.224012090E-05-4.173939009E-05 1.261304343E-05-4.675166929E-05
 -1.805167229E-02-6.910914318E-03 1.523199891E+00
1   ATOM  2
                                        -------------------
   COORD  2                             NUCLEAR COORDINATES
                                        -------------------
     VIB  2

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.904505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        284.5 (      4.7 MIN)
 TOTAL WALL CLOCK TIME=        286.6 SECONDS, CPU UTILIZATION IS    99.27%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4484904
        299 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.33 TOTAL CPU TIME =        284.9 (      4.7 MIN)
 TOTAL WALL CLOCK TIME=        287.0 SECONDS, CPU UTILIZATION IS    99.26%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332686568  -277.9332686568   0.001841389   0.000709429
   2  1  0     -277.9332824312    -0.0000137743   0.000766962   0.000310639
   3  2  0     -277.9332820544     0.0000003767   0.000466175   0.000401088
   4  3  0     -277.9332832497    -0.0000011953   0.000084719   0.000040638
   5  4  0     -277.9332832714    -0.0000000216   0.000031364   0.000019272
   6  5  0     -277.9332832761    -0.0000000047   0.000003937   0.000002748
   7  6  0     -277.9332832761    -0.0000000001   0.000002203   0.000001060

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9332832761 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9228379120
 TOTAL ELECTRON NUMBER             =        33.9996687192
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.88 TOTAL CPU TIME =        291.8 (      4.9 MIN)
 TOTAL WALL CLOCK TIME=        293.9 SECONDS, CPU UTILIZATION IS    99.27%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.02 TOTAL CPU TIME =        291.8 (      4.9 MIN)
 TOTAL WALL CLOCK TIME=        293.9 SECONDS, CPU UTILIZATION IS    99.27%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.00 TOTAL CPU TIME =        293.8 (      4.9 MIN)
 TOTAL WALL CLOCK TIME=        295.9 SECONDS, CPU UTILIZATION IS    99.27%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.65 TOTAL CPU TIME =        294.4 (      4.9 MIN)
 TOTAL WALL CLOCK TIME=        296.6 SECONDS, CPU UTILIZATION IS    99.27%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C               -0.000581573       0.001345424      -0.000036775
    2 C               -0.000024157      -0.005151687      -0.000297324
    3 F                0.000642265       0.001105915      -0.000353387
    4 H               -0.000274594       0.000567048      -0.000548472
    5 H                0.000296847       0.002063250       0.001231399
    6 F                0.000172189      -0.000140313       0.000055217
    7 H               -0.000050727       0.000051571      -0.000052803
    8 H               -0.000180250       0.000158792       0.000002145
  $VIB   
          IVIB=   2 IATOM=   2 ICOORD=   2 E=     -277.9332832761
 -5.815726402E-04 1.345424242E-03-3.677473122E-05-2.415712841E-05-5.151687278E-03
 -2.973238473E-04 6.422651480E-04 1.105914811E-03-3.533873739E-04-2.745937117E-04
  5.670478817E-04-5.484715376E-04 2.968467403E-04 2.063250368E-03 1.231399021E-03
  1.721889240E-04-1.403134678E-04 5.521685639E-05-5.072720508E-05 5.157121908E-05
 -5.280295364E-05-1.802501269E-04 1.587922247E-04 2.144566181E-06
 -5.573410632E-03-1.232942250E-02 1.521232228E+00
1   ATOM  2
                                        -------------------
   COORD  3                             NUCLEAR COORDINATES
                                        -------------------
     VIB  2

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.630911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        294.4 (      4.9 MIN)
 TOTAL WALL CLOCK TIME=        296.6 SECONDS, CPU UTILIZATION IS    99.27%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4485051
        300 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =        294.8 (      4.9 MIN)
 TOTAL WALL CLOCK TIME=        297.0 SECONDS, CPU UTILIZATION IS    99.27%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332661740  -277.9332661740   0.001945911   0.000808265
   2  1  0     -277.9332795440    -0.0000133700   0.000587646   0.000177567
   3  2  0     -277.9332793655     0.0000001784   0.000429892   0.000250818
   4  3  0     -277.9332800107    -0.0000006452   0.000077777   0.000053043
   5  4  0     -277.9332800411    -0.0000000304   0.000014837   0.000009983
   6  5  0     -277.9332800419    -0.0000000008   0.000005430   0.000004098
   7  6  0     -277.9332800420    -0.0000000002   0.000001487   0.000000835

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.7 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9332800420 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9231590811
 TOTAL ELECTRON NUMBER             =        33.9996684683
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.86 TOTAL CPU TIME =        301.6 (      5.0 MIN)
 TOTAL WALL CLOCK TIME=        303.8 SECONDS, CPU UTILIZATION IS    99.28%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        301.6 (      5.0 MIN)
 TOTAL WALL CLOCK TIME=        303.9 SECONDS, CPU UTILIZATION IS    99.27%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.00 TOTAL CPU TIME =        303.6 (      5.1 MIN)
 TOTAL WALL CLOCK TIME=        305.9 SECONDS, CPU UTILIZATION IS    99.28%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =        304.3 (      5.1 MIN)
 TOTAL WALL CLOCK TIME=        306.5 SECONDS, CPU UTILIZATION IS    99.28%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000000044       0.000054559       0.000752983
    2 C               -0.000541330      -0.000236062      -0.005647835
    3 F               -0.000580769      -0.000233374       0.001013730
    4 H                0.000734265      -0.000561116       0.002567944
    5 H                0.000205210       0.001057240       0.001311847
    6 F                0.000233314      -0.000110960       0.000060238
    7 H               -0.000173989       0.000191237      -0.000028348
    8 H                0.000123255      -0.000161524      -0.000030560
  $VIB   
          IVIB=   2 IATOM=   2 ICOORD=   3 E=     -277.9332800420
  4.407895578E-08 5.455866386E-05 7.529834431E-04-5.413299886E-04-2.360619216E-04
 -5.647834664E-03-5.807692981E-04-2.333739189E-04 1.013730209E-03 7.342650570E-04
 -5.611160420E-04 2.567944393E-03 2.052098694E-04 1.057240140E-03 1.311846816E-03
  2.333139418E-04-1.109604807E-04 6.023807697E-05-1.739891445E-04 1.912373551E-04
 -2.834794271E-05 1.232554841E-04-1.615237960E-04-3.056033135E-05
  4.864103635E-03-1.065077398E-04 1.506636924E+00
1   ATOM  3
                                        -------------------
   COORD  1                             NUCLEAR COORDINATES
                                        -------------------
     VIB  2

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.201695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        304.3 (      5.1 MIN)
 TOTAL WALL CLOCK TIME=        306.5 SECONDS, CPU UTILIZATION IS    99.27%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4487496
        300 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.33 TOTAL CPU TIME =        304.6 (      5.1 MIN)
 TOTAL WALL CLOCK TIME=        306.9 SECONDS, CPU UTILIZATION IS    99.27%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332888890  -277.9332888890   0.001417948   0.000578544
   2  1  0     -277.9332969286    -0.0000080396   0.000670993   0.000168263
   3  2  0     -277.9332967047     0.0000002240   0.000405187   0.000217208
   4  3  0     -277.9332973197    -0.0000006150   0.000062676   0.000049583
   5  4  0     -277.9332973342    -0.0000000145   0.000023885   0.000014598
   6  5  0     -277.9332973365    -0.0000000022   0.000003511   0.000001202
   7  6  0     -277.9332973365    -0.0000000000   0.000001692   0.000000986

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9332973365 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9249767575
 TOTAL ELECTRON NUMBER             =        33.9996705548
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.89 TOTAL CPU TIME =        311.5 (      5.2 MIN)
 TOTAL WALL CLOCK TIME=        313.8 SECONDS, CPU UTILIZATION IS    99.28%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        311.5 (      5.2 MIN)
 TOTAL WALL CLOCK TIME=        313.8 SECONDS, CPU UTILIZATION IS    99.27%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.01 TOTAL CPU TIME =        313.5 (      5.2 MIN)
 TOTAL WALL CLOCK TIME=        315.8 SECONDS, CPU UTILIZATION IS    99.28%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =        314.2 (      5.2 MIN)
 TOTAL WALL CLOCK TIME=        316.5 SECONDS, CPU UTILIZATION IS    99.28%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000383432       0.000186097      -0.000236442
    2 C                0.001684515       0.000638984      -0.000666187
    3 F               -0.002267852      -0.000828339       0.001032191
    4 H               -0.000040260      -0.000018606      -0.000091052
    5 H                0.000085878       0.000077429      -0.000076492
    6 F                0.000105583      -0.000075632       0.000067115
    7 H                0.000050069       0.000004055      -0.000016012
    8 H               -0.000001366       0.000016012      -0.000013119
  $VIB   
          IVIB=   2 IATOM=   3 ICOORD=   1 E=     -277.9332973365
  3.834323622E-04 1.860970262E-04-2.364424285E-04 1.684514606E-03 6.389836178E-04
 -6.661870553E-04-2.267851777E-03-8.283388883E-04 1.032190638E-03-4.025984599E-05
 -1.860586261E-05-9.105235143E-05 8.587816497E-05 7.742873600E-05-7.649181269E-05
  1.055834463E-04-7.563232005E-05 6.711477800E-05 5.006939873E-05 4.055313604E-06
 -1.601235956E-05-1.366355333E-06 1.601237734E-05-1.311940893E-05
  1.827730223E-02 8.054984191E-05 1.513419510E+00
1   ATOM  3
                                        -------------------
   COORD  2                             NUCLEAR COORDINATES
                                        -------------------
     VIB  2

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.258070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        314.2 (      5.2 MIN)
 TOTAL WALL CLOCK TIME=        316.5 SECONDS, CPU UTILIZATION IS    99.28%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4484919
        299 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =        314.5 (      5.2 MIN)
 TOTAL WALL CLOCK TIME=        316.8 SECONDS, CPU UTILIZATION IS    99.27%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9333000708  -277.9333000708   0.001610920   0.000445330
   2  1  0     -277.9333061456    -0.0000060748   0.000306467   0.000072821
   3  2  0     -277.9333061223     0.0000000233   0.000178600   0.000100136
   4  3  0     -277.9333062227    -0.0000001005   0.000043177   0.000029928
   5  4  0     -277.9333062298    -0.0000000070   0.000014175   0.000010019
   6  5  0     -277.9333062304    -0.0000000007   0.000001994   0.000001177
   7  6  0     -277.9333062304    -0.0000000000   0.000000685   0.000000441

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9333062304 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9239754886
 TOTAL ELECTRON NUMBER             =        33.9996746163
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.88 TOTAL CPU TIME =        321.4 (      5.4 MIN)
 TOTAL WALL CLOCK TIME=        323.8 SECONDS, CPU UTILIZATION IS    99.28%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        321.4 (      5.4 MIN)
 TOTAL WALL CLOCK TIME=        323.8 SECONDS, CPU UTILIZATION IS    99.28%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.00 TOTAL CPU TIME =        323.4 (      5.4 MIN)
 TOTAL WALL CLOCK TIME=        325.8 SECONDS, CPU UTILIZATION IS    99.28%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =        324.1 (      5.4 MIN)
 TOTAL WALL CLOCK TIME=        326.5 SECONDS, CPU UTILIZATION IS    99.28%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C               -0.000046017      -0.000049033       0.000034524
    2 C                0.000689589       0.000934466      -0.000461437
    3 F               -0.000969662      -0.000867537       0.000641504
    4 H                0.000084492      -0.000010084      -0.000090880
    5 H                0.000207453       0.000061865      -0.000166141
    6 F               -0.000001805      -0.000061641       0.000056941
    7 H                0.000013356       0.000039938       0.000001822
    8 H                0.000022594      -0.000047974      -0.000016334
  $VIB   
          IVIB=   2 IATOM=   3 ICOORD=   2 E=     -277.9333062304
 -4.601730427E-05-4.903268264E-05 3.452359572E-05 6.895889151E-04 9.344661488E-04
 -4.614367156E-04-9.696623168E-04-8.675374979E-04 6.415043764E-04 8.449237612E-05
 -1.008381661E-05-9.087979766E-05 2.074534814E-04 6.186535736E-05-1.661405009E-04
 -1.804773157E-06-6.164117337E-05 5.694050507E-05 1.335574889E-05 3.993815850E-05
  1.822072232E-06 2.259387276E-05-4.797449407E-05-1.633353531E-05
  5.644350682E-03 5.720996441E-03 1.515598644E+00
1   ATOM  3
                                        -------------------
   COORD  3                             NUCLEAR COORDINATES
                                        -------------------
     VIB  2

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.527849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        324.1 (      5.4 MIN)
 TOTAL WALL CLOCK TIME=        326.5 SECONDS, CPU UTILIZATION IS    99.28%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4489426
        300 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.33 TOTAL CPU TIME =        324.4 (      5.4 MIN)
 TOTAL WALL CLOCK TIME=        326.8 SECONDS, CPU UTILIZATION IS    99.27%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332982833  -277.9332982833   0.001512025   0.000461467
   2  1  0     -277.9333042086    -0.0000059254   0.000384747   0.000101569
   3  2  0     -277.9333041332     0.0000000755   0.000235341   0.000113713
   4  3  0     -277.9333043113    -0.0000001781   0.000041836   0.000031473
   5  4  0     -277.9333043182    -0.0000000070   0.000015918   0.000011074
   6  5  0     -277.9333043190    -0.0000000008   0.000002059   0.000000899
   7  6  0     -277.9333043190    -0.0000000000   0.000001060   0.000000580

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9333043190 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9218379660
 TOTAL ELECTRON NUMBER             =        33.9996734416
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.86 TOTAL CPU TIME =        331.3 (      5.5 MIN)
 TOTAL WALL CLOCK TIME=        333.7 SECONDS, CPU UTILIZATION IS    99.28%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.02 TOTAL CPU TIME =        331.3 (      5.5 MIN)
 TOTAL WALL CLOCK TIME=        333.7 SECONDS, CPU UTILIZATION IS    99.28%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     1.99 TOTAL CPU TIME =        333.3 (      5.6 MIN)
 TOTAL WALL CLOCK TIME=        335.7 SECONDS, CPU UTILIZATION IS    99.28%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =        334.0 (      5.6 MIN)
 TOTAL WALL CLOCK TIME=        336.4 SECONDS, CPU UTILIZATION IS    99.28%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C               -0.000044760       0.000030082      -0.000016297
    2 C               -0.000507903      -0.000429022       0.000885053
    3 F                0.000962446       0.000731636      -0.000925827
    4 H               -0.000414871      -0.000265531       0.000141062
    5 H               -0.000034370      -0.000055443      -0.000087162
    6 F                0.000007205      -0.000051723       0.000051747
    7 H                0.000015688       0.000044340      -0.000015217
    8 H                0.000016565      -0.000004339      -0.000033359
  $VIB   
          IVIB=   2 IATOM=   3 ICOORD=   3 E=     -277.9333043190
 -4.476012791E-05 3.008174601E-05-1.629712896E-05-5.079029844E-04-4.290216946E-04
  8.850528972E-04 9.624461891E-04 7.316361730E-04-9.258265837E-04-4.148708134E-04
 -2.655314071E-04 1.410619447E-04-3.437025745E-05-5.544262131E-05-8.716248154E-05
  7.204707752E-06-5.172341822E-05 5.174731327E-05 1.568844624E-05 4.434030903E-05
 -1.521663834E-05 1.656484011E-05-4.339086693E-06-3.335932264E-05
 -5.422400853E-03-5.679111406E-03 1.527677689E+00
1   ATOM  4
                                        -------------------
   COORD  1                             NUCLEAR COORDINATES
                                        -------------------
     VIB  2

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.716885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        334.0 (      5.6 MIN)
 TOTAL WALL CLOCK TIME=        336.4 SECONDS, CPU UTILIZATION IS    99.28%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4485774
        300 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.35 TOTAL CPU TIME =        334.3 (      5.6 MIN)
 TOTAL WALL CLOCK TIME=        336.7 SECONDS, CPU UTILIZATION IS    99.28%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9333032974  -277.9333032974   0.000866448   0.000295746
   2  1  0     -277.9333045754    -0.0000012780   0.000165362   0.000061985
   3  2  0     -277.9333045790    -0.0000000036   0.000097717   0.000075030
   4  3  0     -277.9333046132    -0.0000000343   0.000017573   0.000011850
   5  4  0     -277.9333046144    -0.0000000012   0.000004686   0.000002912
   6  5  0     -277.9333046145    -0.0000000001   0.000001131   0.000000770

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       5.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9333046145 AFTER   6 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9233887751
 TOTAL ELECTRON NUMBER             =        33.9996692864
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     5.88 TOTAL CPU TIME =        340.2 (      5.7 MIN)
 TOTAL WALL CLOCK TIME=        342.6 SECONDS, CPU UTILIZATION IS    99.28%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        340.2 (      5.7 MIN)
 TOTAL WALL CLOCK TIME=        342.7 SECONDS, CPU UTILIZATION IS    99.28%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.00 TOTAL CPU TIME =        342.2 (      5.7 MIN)
 TOTAL WALL CLOCK TIME=        344.7 SECONDS, CPU UTILIZATION IS    99.28%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.65 TOTAL CPU TIME =        342.8 (      5.7 MIN)
 TOTAL WALL CLOCK TIME=        345.3 SECONDS, CPU UTILIZATION IS    99.28%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000068788      -0.000027034       0.000167486
    2 C                0.000763573      -0.000234116       0.000730755
    3 F                0.000021081       0.000292172      -0.000305941
    4 H               -0.000861964       0.000114361      -0.000696338
    5 H               -0.000098011      -0.000089612       0.000076821
    6 F                0.000055937      -0.000057175       0.000053946
    7 H                0.000017600       0.000034662      -0.000005522
    8 H                0.000032996      -0.000033258      -0.000021208
  $VIB   
          IVIB=   2 IATOM=   4 ICOORD=   1 E=     -277.9333046145
  6.878844771E-05-2.703404172E-05 1.674857068E-04 7.635729126E-04-2.341160139E-04
  7.307554139E-04 2.108100706E-05 2.921724887E-04-3.059407378E-04-8.619644657E-04
  1.143607649E-04-6.963376039E-04-9.801143647E-05-8.961208841E-05 7.682136696E-05
  5.593692575E-05-5.717516120E-05 5.394571550E-05 1.760017521E-05 3.466218468E-05
 -5.521593088E-06 3.299643382E-05-3.325813303E-05-2.120826834E-05
  9.477471737E-04-3.932471584E-03 1.519497282E+00
1   ATOM  4
                                        -------------------
   COORD  2                             NUCLEAR COORDINATES
                                        -------------------
     VIB  2

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.464122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        342.9 (      5.7 MIN)
 TOTAL WALL CLOCK TIME=        345.3 SECONDS, CPU UTILIZATION IS    99.28%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4484737
        299 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.33 TOTAL CPU TIME =        343.2 (      5.7 MIN)
 TOTAL WALL CLOCK TIME=        345.7 SECONDS, CPU UTILIZATION IS    99.28%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9333041352  -277.9333041352   0.001019276   0.000309545
   2  1  0     -277.9333053724    -0.0000012373   0.000297494   0.000086789
   3  2  0     -277.9333053317     0.0000000408   0.000149104   0.000112259
   4  3  0     -277.9333054572    -0.0000001255   0.000025612   0.000014106
   5  4  0     -277.9333054600    -0.0000000028   0.000006767   0.000004829
   6  5  0     -277.9333054602    -0.0000000002   0.000001215   0.000000576

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       5.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9333054602 AFTER   6 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9223327844
 TOTAL ELECTRON NUMBER             =        33.9996705555
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     5.90 TOTAL CPU TIME =        349.1 (      5.8 MIN)
 TOTAL WALL CLOCK TIME=        351.6 SECONDS, CPU UTILIZATION IS    99.28%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.02 TOTAL CPU TIME =        349.1 (      5.8 MIN)
 TOTAL WALL CLOCK TIME=        351.6 SECONDS, CPU UTILIZATION IS    99.28%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     1.99 TOTAL CPU TIME =        351.1 (      5.9 MIN)
 TOTAL WALL CLOCK TIME=        353.6 SECONDS, CPU UTILIZATION IS    99.28%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =        351.8 (      5.9 MIN)
 TOTAL WALL CLOCK TIME=        354.3 SECONDS, CPU UTILIZATION IS    99.28%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C               -0.000017842       0.000064174      -0.000184942
    2 C               -0.000134616       0.000612867      -0.000594388
    3 F                0.000042703       0.000199294      -0.000155391
    4 H                0.000114239      -0.000715679       0.000670610
    5 H               -0.000023165      -0.000142714       0.000248074
    6 F               -0.000003568      -0.000044876       0.000040213
    7 H                0.000020958       0.000019104      -0.000003695
    8 H                0.000001292       0.000007829      -0.000020481
  $VIB   
          IVIB=   2 IATOM=   4 ICOORD=   2 E=     -277.9333054602
 -1.784196085E-05 6.417431695E-05-1.849417408E-04-1.346158245E-04 6.128671190E-04
 -5.943881196E-04 4.270337886E-05 1.992942508E-04-1.553909786E-04 1.142388578E-04
 -7.156787055E-04 6.706097096E-04-2.316542598E-05-1.427140123E-04 2.480741928E-04
 -3.568296312E-06-4.487590432E-05 4.021304213E-05 2.095760706E-05 1.910438640E-05
 -3.694818814E-06 1.291663851E-06 7.828548956E-06-2.048128659E-05
  3.392837758E-04-4.195973510E-03 1.517737201E+00
1   ATOM  4
                                        -------------------
   COORD  3                             NUCLEAR COORDINATES
                                        -------------------
     VIB  2

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.555740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        351.8 (      5.9 MIN)
 TOTAL WALL CLOCK TIME=        354.3 SECONDS, CPU UTILIZATION IS    99.28%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4485602
        300 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.35 TOTAL CPU TIME =        352.1 (      5.9 MIN)
 TOTAL WALL CLOCK TIME=        354.7 SECONDS, CPU UTILIZATION IS    99.28%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332912466  -277.9332912466   0.001878959   0.000384929
   2  1  0     -277.9332941213    -0.0000028747   0.000636988   0.000212295
   3  2  0     -277.9332943228    -0.0000002015   0.000266759   0.000192828
   4  3  0     -277.9332947119    -0.0000003891   0.000063126   0.000035910
   5  4  0     -277.9332947238    -0.0000000118   0.000017250   0.000010107
   6  5  0     -277.9332947256    -0.0000000018   0.000003871   0.000001704
   7  6  0     -277.9332947257    -0.0000000000   0.000001200   0.000000974

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.7 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9332947257 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9246854359
 TOTAL ELECTRON NUMBER             =        33.9996710055
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.87 TOTAL CPU TIME =        359.0 (      6.0 MIN)
 TOTAL WALL CLOCK TIME=        361.6 SECONDS, CPU UTILIZATION IS    99.28%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.02 TOTAL CPU TIME =        359.0 (      6.0 MIN)
 TOTAL WALL CLOCK TIME=        361.6 SECONDS, CPU UTILIZATION IS    99.28%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     1.99 TOTAL CPU TIME =        361.0 (      6.0 MIN)
 TOTAL WALL CLOCK TIME=        363.6 SECONDS, CPU UTILIZATION IS    99.28%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =        361.7 (      6.0 MIN)
 TOTAL WALL CLOCK TIME=        364.3 SECONDS, CPU UTILIZATION IS    99.28%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000020791       0.000083811      -0.000046908
    2 C                0.000838712      -0.000599347       0.002554737
    3 F               -0.000103545       0.000042566       0.000176478
    4 H               -0.000785216       0.000607812      -0.002829217
    5 H               -0.000027295      -0.000100649       0.000146142
    6 F                0.000031100      -0.000058901       0.000043609
    7 H                0.000015378       0.000027375      -0.000020130
    8 H                0.000010076      -0.000002667      -0.000024710
  $VIB   
          IVIB=   2 IATOM=   4 ICOORD=   3 E=     -277.9332947257
  2.079060154E-05 8.381113674E-05-4.690777799E-05 8.387124332E-04-5.993470016E-04
  2.554736585E-03-1.035447107E-04 4.256601731E-05 1.764779320E-04-7.852162543E-04
  6.078117689E-04-2.829217367E-03-2.729521705E-05-1.006485856E-04 1.461415485E-04
  3.109987644E-05-5.890109589E-05 4.360896125E-05 1.537766052E-05 2.737489370E-05
 -2.012993485E-05 1.007561029E-05-2.667133573E-06-2.470994759E-05
  1.175838723E-03-5.118693778E-03 1.521396960E+00
1   ATOM  5
                                        -------------------
   COORD  1                             NUCLEAR COORDINATES
                                        -------------------
     VIB  2

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.610113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        361.7 (      6.0 MIN)
 TOTAL WALL CLOCK TIME=        364.3 SECONDS, CPU UTILIZATION IS    99.28%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4485254
        300 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =        362.0 (      6.0 MIN)
 TOTAL WALL CLOCK TIME=        364.6 SECONDS, CPU UTILIZATION IS    99.28%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9333041095  -277.9333041095   0.000912827   0.000287384
   2  1  0     -277.9333053265    -0.0000012170   0.000262641   0.000090117
   3  2  0     -277.9333052770     0.0000000495   0.000140477   0.000115367
   4  3  0     -277.9333054136    -0.0000001366   0.000021520   0.000014958
   5  4  0     -277.9333054163    -0.0000000027   0.000007499   0.000005431
   6  5  0     -277.9333054165    -0.0000000002   0.000001300   0.000000781

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       5.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9333054165 AFTER   6 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9223914672
 TOTAL ELECTRON NUMBER             =        33.9996801444
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     5.92 TOTAL CPU TIME =        367.9 (      6.1 MIN)
 TOTAL WALL CLOCK TIME=        370.6 SECONDS, CPU UTILIZATION IS    99.28%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.02 TOTAL CPU TIME =        367.9 (      6.1 MIN)
 TOTAL WALL CLOCK TIME=        370.6 SECONDS, CPU UTILIZATION IS    99.28%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     1.99 TOTAL CPU TIME =        369.9 (      6.2 MIN)
 TOTAL WALL CLOCK TIME=        372.6 SECONDS, CPU UTILIZATION IS    99.28%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =        370.6 (      6.2 MIN)
 TOTAL WALL CLOCK TIME=        373.3 SECONDS, CPU UTILIZATION IS    99.28%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C               -0.000015853      -0.000152737      -0.000136302
    2 C                0.000598831       0.000346727       0.000209851
    3 F                0.000168671       0.000436451       0.000099679
    4 H               -0.000074092      -0.000000694       0.000071148
    5 H               -0.000758109      -0.000588505      -0.000271936
    6 F                0.000008571      -0.000041271       0.000051979
    7 H                0.000039328       0.000021497      -0.000003536
    8 H                0.000032652      -0.000021469      -0.000020884
  $VIB   
          IVIB=   2 IATOM=   5 ICOORD=   1 E=     -277.9333054165
 -1.585286715E-05-1.527365429E-04-1.363017884E-04 5.988310282E-04 3.467274457E-04
  2.098514442E-04 1.686712632E-04 4.364513321E-04 9.967862634E-05-7.409208745E-05
 -6.941483445E-07 7.114830478E-05-7.581086908E-04-5.885052197E-04-2.719358349E-04
  8.570984244E-06-4.127126427E-05 5.197918487E-05 3.932801530E-05 2.149719410E-05
 -3.536259506E-06 3.265235445E-05-2.146879669E-05-2.088367739E-05
  5.242407918E-04-2.080230002E-03 1.518629302E+00
1   ATOM  5
                                        -------------------
   COORD  2                             NUCLEAR COORDINATES
                                        -------------------
     VIB  2

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.612957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        370.6 (      6.2 MIN)
 TOTAL WALL CLOCK TIME=        373.3 SECONDS, CPU UTILIZATION IS    99.28%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4484498
        299 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =        370.9 (      6.2 MIN)
 TOTAL WALL CLOCK TIME=        373.6 SECONDS, CPU UTILIZATION IS    99.28%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332940836  -277.9332940836   0.001728380   0.000345201
   2  1  0     -277.9332965494    -0.0000024659   0.000562750   0.000206051
   3  2  0     -277.9332967210    -0.0000001716   0.000253630   0.000183055
   4  3  0     -277.9332970580    -0.0000003370   0.000059910   0.000033197
   5  4  0     -277.9332970699    -0.0000000119   0.000016705   0.000008950
   6  5  0     -277.9332970714    -0.0000000015   0.000003206   0.000002253
   7  6  0     -277.9332970714    -0.0000000000   0.000001038   0.000000818

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9332970714 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9213651989
 TOTAL ELECTRON NUMBER             =        33.9996707134
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.89 TOTAL CPU TIME =        377.8 (      6.3 MIN)
 TOTAL WALL CLOCK TIME=        380.6 SECONDS, CPU UTILIZATION IS    99.28%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        377.8 (      6.3 MIN)
 TOTAL WALL CLOCK TIME=        380.6 SECONDS, CPU UTILIZATION IS    99.28%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     1.99 TOTAL CPU TIME =        379.8 (      6.3 MIN)
 TOTAL WALL CLOCK TIME=        382.6 SECONDS, CPU UTILIZATION IS    99.28%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =        380.5 (      6.3 MIN)
 TOTAL WALL CLOCK TIME=        383.2 SECONDS, CPU UTILIZATION IS    99.29%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000064323       0.000207646       0.000124650
    2 C                0.000469140       0.002041939       0.000998836
    3 F                0.000127266       0.000259864       0.000043549
    4 H               -0.000098727      -0.000152045      -0.000035068
    5 H               -0.000613133      -0.002313195      -0.001135817
    6 F                0.000050577      -0.000086366       0.000045121
    7 H               -0.000003241       0.000052121      -0.000016293
    8 H                0.000003795      -0.000009964      -0.000024978
  $VIB   
          IVIB=   2 IATOM=   5 ICOORD=   2 E=     -277.9332970714
  6.432314191E-05 2.076455605E-04 1.246499669E-04 4.691395756E-04 2.041939257E-03
  9.988357839E-04 1.272658791E-04 2.598642622E-04 4.354949579E-05-9.872707491E-05
 -1.520450278E-04-3.506807181E-05-6.131331840E-04-2.313194616E-03-1.135817030E-03
  5.057718843E-05-8.636617591E-05 4.512081554E-05-3.240639637E-06 5.212053035E-05
 -1.629342388E-05 3.795113490E-06-9.963791259E-06-2.497753598E-05
  1.253256972E-03-2.075324230E-03 1.519493952E+00
1   ATOM  5
                                        -------------------
   COORD  3                             NUCLEAR COORDINATES
                                        -------------------
     VIB  2

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.462473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        380.5 (      6.3 MIN)
 TOTAL WALL CLOCK TIME=        383.2 SECONDS, CPU UTILIZATION IS    99.29%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4484801
        299 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.33 TOTAL CPU TIME =        380.8 (      6.3 MIN)
 TOTAL WALL CLOCK TIME=        383.6 SECONDS, CPU UTILIZATION IS    99.28%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9333008624  -277.9333008624   0.001142642   0.000273757
   2  1  0     -277.9333026144    -0.0000017520   0.000341986   0.000104906
   3  2  0     -277.9333026096     0.0000000048   0.000175587   0.000117317
   4  3  0     -277.9333027559    -0.0000001463   0.000038685   0.000021377
   5  4  0     -277.9333027602    -0.0000000043   0.000010130   0.000006405
   6  5  0     -277.9333027608    -0.0000000006   0.000002119   0.000001707
   7  6  0     -277.9333027609    -0.0000000000   0.000000607   0.000000490

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.7 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9333027609 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9220321772
 TOTAL ELECTRON NUMBER             =        33.9996671594
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.87 TOTAL CPU TIME =        387.7 (      6.5 MIN)
 TOTAL WALL CLOCK TIME=        390.5 SECONDS, CPU UTILIZATION IS    99.28%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.03 TOTAL CPU TIME =        387.7 (      6.5 MIN)
 TOTAL WALL CLOCK TIME=        390.5 SECONDS, CPU UTILIZATION IS    99.29%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     1.99 TOTAL CPU TIME =        389.7 (      6.5 MIN)
 TOTAL WALL CLOCK TIME=        392.5 SECONDS, CPU UTILIZATION IS    99.29%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.65 TOTAL CPU TIME =        390.4 (      6.5 MIN)
 TOTAL WALL CLOCK TIME=        393.2 SECONDS, CPU UTILIZATION IS    99.29%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000068052       0.000018685      -0.000032716
    2 C                0.000402181       0.001147954       0.001199721
    3 F               -0.000108577      -0.000051710      -0.000072395
    4 H               -0.000018090       0.000152178       0.000126107
    5 H               -0.000386183      -0.001229867      -0.001234233
    6 F                0.000014881      -0.000057497       0.000039241
    7 H                0.000015988       0.000029281      -0.000011000
    8 H                0.000011748      -0.000009023      -0.000014724
  $VIB   
          IVIB=   2 IATOM=   5 ICOORD=   3 E=     -277.9333027609
  6.805199403E-05 1.868460103E-05-3.271644873E-05 4.021806347E-04 1.147953952E-03
  1.199720804E-03-1.085766568E-04-5.170959631E-05-7.239547873E-05-1.808984200E-05
  1.521775629E-04 1.261065461E-04-3.861834410E-04-1.229867222E-03-1.234232541E-03
  1.488106868E-05-5.749670085E-05 3.924095425E-05 1.598805901E-05 2.928080306E-05
 -1.099975305E-05 1.174818335E-05-9.023399153E-06-1.472408339E-05
  5.788405709E-04-1.209103695E-03 1.518371082E+00
1   ATOM  6
                                        -------------------
   COORD  1                             NUCLEAR COORDINATES
                                        -------------------
     VIB  2

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.221858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        390.4 (      6.5 MIN)
 TOTAL WALL CLOCK TIME=        393.2 SECONDS, CPU UTILIZATION IS    99.29%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4482628
        299 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =        390.7 (      6.5 MIN)
 TOTAL WALL CLOCK TIME=        393.5 SECONDS, CPU UTILIZATION IS    99.29%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332895843  -277.9332895843   0.001434258   0.000552907
   2  1  0     -277.9332975208    -0.0000079365   0.000696205   0.000175153
   3  2  0     -277.9332972702     0.0000002507   0.000420141   0.000211230
   4  3  0     -277.9332979235    -0.0000006533   0.000064523   0.000048183
   5  4  0     -277.9332979382    -0.0000000147   0.000023697   0.000014510
   6  5  0     -277.9332979404    -0.0000000022   0.000003529   0.000001210
   7  6  0     -277.9332979404    -0.0000000000   0.000001695   0.000001000

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9332979404 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9208978839
 TOTAL ELECTRON NUMBER             =        33.9996697700
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.87 TOTAL CPU TIME =        397.6 (      6.6 MIN)
 TOTAL WALL CLOCK TIME=        400.5 SECONDS, CPU UTILIZATION IS    99.28%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.02 TOTAL CPU TIME =        397.6 (      6.6 MIN)
 TOTAL WALL CLOCK TIME=        400.5 SECONDS, CPU UTILIZATION IS    99.28%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     1.99 TOTAL CPU TIME =        399.6 (      6.7 MIN)
 TOTAL WALL CLOCK TIME=        402.5 SECONDS, CPU UTILIZATION IS    99.28%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =        400.2 (      6.7 MIN)
 TOTAL WALL CLOCK TIME=        403.1 SECONDS, CPU UTILIZATION IS    99.29%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.001617511       0.000672729       0.000536236
    2 C                0.000402592       0.000121013       0.000127453
    3 F                0.000078827       0.000118302       0.000029055
    4 H               -0.000032268      -0.000092441       0.000018179
    5 H               -0.000103874      -0.000027171       0.000020924
    6 F               -0.002194185      -0.000988749      -0.000909029
    7 H                0.000043806       0.000078268       0.000092918
    8 H                0.000187591       0.000118049       0.000084265
  $VIB   
          IVIB=   2 IATOM=   6 ICOORD=   1 E=     -277.9332979404
  1.617511322E-03 6.727293330E-04 5.362361062E-04 4.025922653E-04 1.210134031E-04
  1.274525519E-04 7.882663865E-05 1.183020939E-04 2.905527329E-05-3.226830056E-05
 -9.244093981E-05 1.817901770E-05-1.038741798E-04-2.717126537E-05 2.092379700E-05
 -2.194185197E-03-9.887494305E-04-9.090294928E-04 4.380603610E-05 7.826759800E-05
  9.291808919E-05 1.875914156E-04 1.180492077E-04 8.426465749E-05
  1.828541478E-02 6.600854731E-06 1.523630142E+00
1   ATOM  6
                                        -------------------
   COORD  2                             NUCLEAR COORDINATES
                                        -------------------
     VIB  2

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.275872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        400.3 (      6.7 MIN)
 TOTAL WALL CLOCK TIME=        403.1 SECONDS, CPU UTILIZATION IS    99.29%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4485150
        300 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.33 TOTAL CPU TIME =        400.6 (      6.7 MIN)
 TOTAL WALL CLOCK TIME=        403.5 SECONDS, CPU UTILIZATION IS    99.28%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332960264  -277.9332960264   0.001604319   0.000541741
   2  1  0     -277.9333020501    -0.0000060237   0.000325683   0.000088945
   3  2  0     -277.9333020163     0.0000000338   0.000189751   0.000101264
   4  3  0     -277.9333021310    -0.0000001147   0.000043289   0.000027826
   5  4  0     -277.9333021379    -0.0000000069   0.000014609   0.000010500
   6  5  0     -277.9333021386    -0.0000000007   0.000001969   0.000001225
   7  6  0     -277.9333021386     0.0000000000   0.000000852   0.000000533

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9333021386 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9218860089
 TOTAL ELECTRON NUMBER             =        33.9996653708
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.88 TOTAL CPU TIME =        407.5 (      6.8 MIN)
 TOTAL WALL CLOCK TIME=        410.4 SECONDS, CPU UTILIZATION IS    99.29%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        407.5 (      6.8 MIN)
 TOTAL WALL CLOCK TIME=        410.4 SECONDS, CPU UTILIZATION IS    99.29%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     1.99 TOTAL CPU TIME =        409.5 (      6.8 MIN)
 TOTAL WALL CLOCK TIME=        412.4 SECONDS, CPU UTILIZATION IS    99.29%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =        410.1 (      6.8 MIN)
 TOTAL WALL CLOCK TIME=        413.1 SECONDS, CPU UTILIZATION IS    99.29%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000649119       0.000990736       0.000347181
    2 C               -0.000019656      -0.000110598      -0.000140036
    3 F               -0.000027902       0.000131598       0.000039129
    4 H               -0.000068599      -0.000057213       0.000000713
    5 H               -0.000080183      -0.000090881       0.000023942
    6 F               -0.000925132      -0.001053828      -0.000537291
    7 H                0.000165087       0.000086552       0.000092444
    8 H                0.000307266       0.000103634       0.000173918
  $VIB   
          IVIB=   2 IATOM=   6 ICOORD=   2 E=     -277.9333021386
  6.491185925E-04 9.907359851E-04 3.471805866E-04-1.965621810E-05-1.105981206E-04
 -1.400359090E-04-2.790182805E-05 1.315983050E-04 3.912888774E-05-6.859895359E-05
 -5.721330836E-05 7.131165092E-07-8.018301795E-05-9.088113119E-05 2.394169022E-05
 -9.251318960E-04-1.053827811E-03-5.372906321E-04 1.650871432E-04 8.655160751E-05
  9.244402068E-05 3.072661780E-04 1.036344734E-04 1.739182393E-04
  5.623636018E-03 5.727749850E-03 1.521477285E+00
1   ATOM  6
                                        -------------------
   COORD  3                             NUCLEAR COORDINATES
                                        -------------------
     VIB  2

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.528728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        410.1 (      6.8 MIN)
 TOTAL WALL CLOCK TIME=        413.1 SECONDS, CPU UTILIZATION IS    99.29%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4489977
        300 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =        410.5 (      6.8 MIN)
 TOTAL WALL CLOCK TIME=        413.4 SECONDS, CPU UTILIZATION IS    99.29%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332983743  -277.9332983743   0.001513417   0.000460648
   2  1  0     -277.9333043080    -0.0000059338   0.000387488   0.000101746
   3  2  0     -277.9333042320     0.0000000760   0.000237146   0.000113799
   4  3  0     -277.9333044119    -0.0000001798   0.000041880   0.000031356
   5  4  0     -277.9333044188    -0.0000000069   0.000015943   0.000011028
   6  5  0     -277.9333044197    -0.0000000009   0.000002081   0.000000912
   7  6  0     -277.9333044197    -0.0000000000   0.000001070   0.000000562

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.7 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9333044197 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9218344099
 TOTAL ELECTRON NUMBER             =        33.9996736365
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.86 TOTAL CPU TIME =        417.3 (      7.0 MIN)
 TOTAL WALL CLOCK TIME=        420.3 SECONDS, CPU UTILIZATION IS    99.29%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        417.3 (      7.0 MIN)
 TOTAL WALL CLOCK TIME=        420.3 SECONDS, CPU UTILIZATION IS    99.29%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     1.99 TOTAL CPU TIME =        419.3 (      7.0 MIN)
 TOTAL WALL CLOCK TIME=        422.3 SECONDS, CPU UTILIZATION IS    99.29%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =        420.0 (      7.0 MIN)
 TOTAL WALL CLOCK TIME=        423.0 SECONDS, CPU UTILIZATION IS    99.29%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000616974       0.000440162       0.000945844
    2 C                0.000151293      -0.000018987      -0.000074667
    3 F                0.000011101       0.000143680       0.000044038
    4 H               -0.000064628      -0.000080067       0.000000934
    5 H               -0.000092884      -0.000063350       0.000015923
    6 F               -0.000947618      -0.000639580      -0.000922463
    7 H                0.000366598       0.000229519       0.000126057
    8 H               -0.000040836      -0.000011377      -0.000135665
  $VIB   
          IVIB=   2 IATOM=   6 ICOORD=   3 E=     -277.9333044197
  6.169744131E-04 4.401615921E-04 9.458438505E-04 1.512932685E-04-1.898718402E-05
 -7.466675674E-05 1.110066390E-05 1.436800478E-04 4.403771508E-05-6.462766810E-05
 -8.006688561E-05 9.335607165E-07-9.288444957E-05-6.335001023E-05 1.592343075E-05
 -9.476182645E-04-6.395797842E-04-9.224632532E-04 3.665983370E-04 2.295192481E-04
  1.260568713E-04-4.083630031E-05-1.137702398E-05-1.356654183E-04
  6.269482341E-03-7.852852666E-04 1.527697421E+00
1   ATOM  7
                                        -------------------
   COORD  1                             NUCLEAR COORDINATES
                                        -------------------
     VIB  2

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.737087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        420.0 (      7.0 MIN)
 TOTAL WALL CLOCK TIME=        423.0 SECONDS, CPU UTILIZATION IS    99.28%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4484350
        299 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =        420.3 (      7.0 MIN)
 TOTAL WALL CLOCK TIME=        423.4 SECONDS, CPU UTILIZATION IS    99.28%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9333031154  -277.9333031154   0.000855022   0.000267993
   2  1  0     -277.9333043882    -0.0000012727   0.000168524   0.000062486
   3  2  0     -277.9333043913    -0.0000000031   0.000099143   0.000075693
   4  3  0     -277.9333044266    -0.0000000353   0.000017658   0.000011581
   5  4  0     -277.9333044277    -0.0000000011   0.000004597   0.000002999
   6  5  0     -277.9333044278    -0.0000000001   0.000001142   0.000000790

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       5.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9333044278 AFTER   6 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9224613030
 TOTAL ELECTRON NUMBER             =        33.9996705380
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     5.92 TOTAL CPU TIME =        426.2 (      7.1 MIN)
 TOTAL WALL CLOCK TIME=        429.3 SECONDS, CPU UTILIZATION IS    99.28%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.02 TOTAL CPU TIME =        426.3 (      7.1 MIN)
 TOTAL WALL CLOCK TIME=        429.3 SECONDS, CPU UTILIZATION IS    99.28%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.00 TOTAL CPU TIME =        428.3 (      7.1 MIN)
 TOTAL WALL CLOCK TIME=        431.3 SECONDS, CPU UTILIZATION IS    99.29%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.68 TOTAL CPU TIME =        428.9 (      7.1 MIN)
 TOTAL WALL CLOCK TIME=        432.0 SECONDS, CPU UTILIZATION IS    99.29%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000743842      -0.000169868      -0.000838936
    2 C                0.000093694      -0.000088321      -0.000272712
    3 F                0.000029682       0.000136266       0.000042004
    4 H               -0.000064545      -0.000062299       0.000008039
    5 H               -0.000069374      -0.000076219       0.000028891
    6 F                0.000047909       0.000098419       0.000403072
    7 H               -0.000785792       0.000208188       0.000698512
    8 H                0.000004584      -0.000046165      -0.000068871
  $VIB   
          IVIB=   2 IATOM=   7 ICOORD=   1 E=     -277.9333044278
  7.438415829E-04-1.698683693E-04-8.389363570E-04 9.369414635E-05-8.832054161E-05
 -2.727116037E-04 2.968244452E-05 1.362657025E-04 4.200368098E-05-6.454479393E-05
 -6.229891634E-05 8.039483719E-06-6.937427306E-05-7.621940459E-05 2.889085516E-05
  4.790858513E-05 9.841942600E-05 4.030723206E-04-7.857915564E-04 2.081875257E-04
  6.985122747E-04 4.583864527E-06-4.616542232E-05-6.887065449E-05
  9.440414168E-04-3.947942976E-03 1.517553027E+00
1   ATOM  7
                                        -------------------
   COORD  2                             NUCLEAR COORDINATES
                                        -------------------
     VIB  2

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.434528       2.570729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        428.9 (      7.1 MIN)
 TOTAL WALL CLOCK TIME=        432.0 SECONDS, CPU UTILIZATION IS    99.28%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4485294
        300 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.35 TOTAL CPU TIME =        429.3 (      7.2 MIN)
 TOTAL WALL CLOCK TIME=        432.4 SECONDS, CPU UTILIZATION IS    99.29%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9333039761  -277.9333039761   0.001033549   0.000337584
   2  1  0     -277.9333052099    -0.0000012338   0.000293964   0.000085373
   3  2  0     -277.9333051688     0.0000000411   0.000147380   0.000110909
   4  3  0     -277.9333052920    -0.0000001232   0.000025329   0.000013892
   5  4  0     -277.9333052946    -0.0000000026   0.000006614   0.000004790
   6  5  0     -277.9333052949    -0.0000000002   0.000001210   0.000000571

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       5.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9333052949 AFTER   6 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9235113518
 TOTAL ELECTRON NUMBER             =        33.9996694874
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     5.93 TOTAL CPU TIME =        435.2 (      7.3 MIN)
 TOTAL WALL CLOCK TIME=        438.4 SECONDS, CPU UTILIZATION IS    99.29%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        435.2 (      7.3 MIN)
 TOTAL WALL CLOCK TIME=        438.4 SECONDS, CPU UTILIZATION IS    99.28%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.17 TOTAL CPU TIME =        437.4 (      7.3 MIN)
 TOTAL WALL CLOCK TIME=        440.6 SECONDS, CPU UTILIZATION IS    99.29%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.65 TOTAL CPU TIME =        438.1 (      7.3 MIN)
 TOTAL WALL CLOCK TIME=        441.2 SECONDS, CPU UTILIZATION IS    99.28%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C               -0.000156748       0.000667287       0.000478685
    2 C                0.000006688       0.000000673       0.000079414
    3 F               -0.000029917       0.000148619       0.000055981
    4 H               -0.000061218      -0.000077981       0.000006222
    5 H               -0.000100917      -0.000035233       0.000028257
    6 F                0.000069052       0.000004491       0.000252548
    7 H                0.000193593      -0.000608635      -0.000659713
    8 H                0.000079468      -0.000099222      -0.000241395
  $VIB   
          IVIB=   2 IATOM=   7 ICOORD=   2 E=     -277.9333052949
 -1.567480121E-04 6.672872153E-04 4.786850872E-04 6.687655657E-06 6.726328796E-07
  7.941414196E-05-2.991748838E-05 1.486192927E-04 5.598119264E-05-6.121820235E-05
 -7.798078525E-05 6.222328445E-06-1.009169319E-04-3.523252649E-05 2.825712202E-05
  6.905222586E-05 4.491151246E-06 2.525479618E-04 1.935926200E-04-6.086347702E-04
 -6.597130907E-04 7.946813321E-05-9.922221022E-05-2.413947434E-04
  3.565790393E-04-4.213040790E-03 1.519291600E+00
1   ATOM  7
                                        -------------------
   COORD  3                             NUCLEAR COORDINATES
                                        -------------------
     VIB  2

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.560729
                 8  H               -0.620656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        438.1 (      7.3 MIN)
 TOTAL WALL CLOCK TIME=        441.2 SECONDS, CPU UTILIZATION IS    99.28%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4485621
        300 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =        438.4 (      7.3 MIN)
 TOTAL WALL CLOCK TIME=        441.6 SECONDS, CPU UTILIZATION IS    99.28%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332910359  -277.9332910359   0.001881156   0.000386006
   2  1  0     -277.9332939200    -0.0000028841   0.000638173   0.000213006
   3  2  0     -277.9332941183    -0.0000001983   0.000266945   0.000193316
   4  3  0     -277.9332945101    -0.0000003918   0.000063172   0.000035875
   5  4  0     -277.9332945224    -0.0000000123   0.000017266   0.000010123
   6  5  0     -277.9332945241    -0.0000000017   0.000003872   0.000001707
   7  6  0     -277.9332945242    -0.0000000000   0.000001209   0.000000981

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9332945242 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9246875049
 TOTAL ELECTRON NUMBER             =        33.9996709201
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     6.89 TOTAL CPU TIME =        445.3 (      7.4 MIN)
 TOTAL WALL CLOCK TIME=        448.5 SECONDS, CPU UTILIZATION IS    99.28%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        445.3 (      7.4 MIN)
 TOTAL WALL CLOCK TIME=        448.5 SECONDS, CPU UTILIZATION IS    99.28%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.01 TOTAL CPU TIME =        447.3 (      7.5 MIN)
 TOTAL WALL CLOCK TIME=        450.5 SECONDS, CPU UTILIZATION IS    99.29%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =        448.0 (      7.5 MIN)
 TOTAL WALL CLOCK TIME=        451.2 SECONDS, CPU UTILIZATION IS    99.28%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C               -0.000733084       0.000603813       0.002616746
    2 C                0.000085959      -0.000072145      -0.000104722
    3 F               -0.000012736       0.000150878       0.000036082
    4 H               -0.000064368      -0.000063248      -0.000003893
    5 H               -0.000086532      -0.000064821       0.000024528
    6 F                0.000122309       0.000049200       0.000185327
    7 H                0.000737346      -0.000636145      -0.002850305
    8 H               -0.000048894       0.000032468       0.000096236
  $VIB   
          IVIB=   2 IATOM=   7 ICOORD=   3 E=     -277.9332945242
 -7.330838835E-04 6.038125178E-04 2.616745609E-03 8.595919273E-05-7.214541899E-05
 -1.047219703E-04-1.273645535E-05 1.508784034E-04 3.608248773E-05-6.436823694E-05
 -6.324849134E-05-3.892636547E-06-8.653152629E-05-6.482105383E-05 2.452826773E-05
  1.223086631E-04 4.920043943E-05 1.853272818E-04 7.373459398E-04-6.361447450E-04
 -2.850305020E-03-4.889369347E-05 3.246834862E-05 9.623598074E-05
 -3.461600876E-04-1.356902838E-03 1.521404123E+00
1   ATOM  8
                                        -------------------
   COORD  1                             NUCLEAR COORDINATES
                                        -------------------
     VIB  2

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.630656       2.603474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        448.0 (      7.5 MIN)
 TOTAL WALL CLOCK TIME=        451.2 SECONDS, CPU UTILIZATION IS    99.28%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4484859
        299 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.39 TOTAL CPU TIME =        448.4 (      7.5 MIN)
 TOTAL WALL CLOCK TIME=        451.8 SECONDS, CPU UTILIZATION IS    99.24%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9333033862  -277.9333033862   0.000920736   0.000270696
   2  1  0     -277.9333046006    -0.0000012144   0.000259371   0.000086812
   3  2  0     -277.9333045503     0.0000000504   0.000139737   0.000114663
   4  3  0     -277.9333046863    -0.0000001360   0.000021285   0.000014743
   5  4  0     -277.9333046888    -0.0000000025   0.000007501   0.000005512
   6  5  0     -277.9333046890    -0.0000000003   0.000001286   0.000000781

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       5.8 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9333046890 AFTER   6 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9234586654
 TOTAL ELECTRON NUMBER             =        33.9996601318
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     5.90 TOTAL CPU TIME =        454.3 (      7.6 MIN)
 TOTAL WALL CLOCK TIME=        457.8 SECONDS, CPU UTILIZATION IS    99.24%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.02 TOTAL CPU TIME =        454.3 (      7.6 MIN)
 TOTAL WALL CLOCK TIME=        457.8 SECONDS, CPU UTILIZATION IS    99.24%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.00 TOTAL CPU TIME =        456.3 (      7.6 MIN)
 TOTAL WALL CLOCK TIME=        459.8 SECONDS, CPU UTILIZATION IS    99.24%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.65 TOTAL CPU TIME =        456.9 (      7.6 MIN)
 TOTAL WALL CLOCK TIME=        460.5 SECONDS, CPU UTILIZATION IS    99.24%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000565723       0.000406443      -0.000313511
    2 C                0.000009737      -0.000216482       0.000029873
    3 F               -0.000018424       0.000152805       0.000044092
    4 H               -0.000042524      -0.000075589       0.000005838
    5 H               -0.000069494      -0.000064589       0.000028516
    6 F                0.000196824       0.000246122      -0.000002057
    7 H                0.000007916       0.000096707      -0.000068646
    8 H               -0.000649757      -0.000545417       0.000275895
  $VIB   
          IVIB=   2 IATOM=   8 ICOORD=   1 E=     -277.9333046890
  5.657229162E-04 4.064434378E-04-3.135113226E-04 9.736877254E-06-2.164816911E-04
  2.987279883E-05-1.842441498E-05 1.528049451E-04 4.409205388E-05-4.252441243E-05
 -7.558909648E-05 5.838267862E-06-6.949370225E-05-6.458877632E-05 2.851586508E-05
  1.968238390E-04 2.461217945E-04-2.057029737E-06 7.916310082E-06 9.670666779E-05
 -6.864601579E-05-6.497574129E-04-5.454172814E-04 2.758953825E-04
  5.208367756E-04-2.111909725E-03 1.518464024E+00
1   ATOM  8
                                        -------------------
   COORD  2                             NUCLEAR COORDINATES
                                        -------------------
     VIB  2

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.593474      -0.444295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        456.9 (      7.6 MIN)
 TOTAL WALL CLOCK TIME=        460.5 SECONDS, CPU UTILIZATION IS    99.24%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4485535
        300 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =        457.3 (      7.6 MIN)
 TOTAL WALL CLOCK TIME=        460.8 SECONDS, CPU UTILIZATION IS    99.23%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9332938608  -277.9332938608   0.001737689   0.000349178
   2  1  0     -277.9332963456    -0.0000024848   0.000566829   0.000208318
   3  2  0     -277.9332965255    -0.0000001799   0.000254679   0.000183577
   4  3  0     -277.9332968660    -0.0000003406   0.000060586   0.000033354
   5  4  0     -277.9332968780    -0.0000000120   0.000016679   0.000008988
   6  5  0     -277.9332968796    -0.0000000015   0.000003286   0.000002318
   7  6  0     -277.9332968796    -0.0000000000   0.000001049   0.000000845

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.9 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9332968796 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9245014138
 TOTAL ELECTRON NUMBER             =        33.9996690472
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     7.03 TOTAL CPU TIME =        464.3 (      7.7 MIN)
 TOTAL WALL CLOCK TIME=        467.9 SECONDS, CPU UTILIZATION IS    99.24%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.02 TOTAL CPU TIME =        464.3 (      7.7 MIN)
 TOTAL WALL CLOCK TIME=        467.9 SECONDS, CPU UTILIZATION IS    99.24%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.00 TOTAL CPU TIME =        466.3 (      7.8 MIN)
 TOTAL WALL CLOCK TIME=        469.9 SECONDS, CPU UTILIZATION IS    99.24%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.65 TOTAL CPU TIME =        467.0 (      7.8 MIN)
 TOTAL WALL CLOCK TIME=        470.6 SECONDS, CPU UTILIZATION IS    99.24%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000463669       0.002159922      -0.001144112
    2 C                0.000089333       0.000146147      -0.000230898
    3 F                0.000024677       0.000107056       0.000050714
    4 H               -0.000085371      -0.000044888       0.000018822
    5 H               -0.000098547      -0.000053157       0.000032793
    6 F                0.000153504       0.000066135       0.000052727
    7 H               -0.000017032      -0.000056112       0.000038428
    8 H               -0.000530232      -0.002325104       0.001181526
  $VIB   
          IVIB=   2 IATOM=   8 ICOORD=   2 E=     -277.9332968796
  4.636686952E-04 2.159922474E-03-1.144111953E-03 8.933294572E-05 1.461467929E-04
 -2.308976041E-04 2.467663963E-05 1.070562234E-04 5.071361021E-05-8.537105008E-05
 -4.488774851E-05 1.882190331E-05-9.854696403E-05-5.315699459E-05 3.279321848E-05
  1.535038806E-04 6.613486073E-05 5.272742920E-05-1.703203771E-05-5.611165094E-05
  3.842783549E-05-5.302321093E-04-2.325103957E-03 1.181525561E-03
  1.242096661E-03-2.119469248E-03 1.517623220E+00
1   ATOM  8
                                        -------------------
   COORD  3                             NUCLEAR COORDINATES
                                        -------------------
     VIB  2

                       ATOM             X              Y              Z

                 1  C               -1.132543       0.891787       0.644125
                 2  C                1.132865      -0.894505       0.640911
                 3  F                3.211695       0.268070      -0.517849
                 4  H                1.726885      -1.454122       2.565740
                 5  H                0.620113      -2.602957      -0.452473
                 6  F               -3.211858      -0.265872      -0.518728
                 7  H               -1.727087       1.444528       2.570729
                 8  H               -0.620656       2.603474      -0.454295
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        467.0 (      7.8 MIN)
 TOTAL WALL CLOCK TIME=        470.6 SECONDS, CPU UTILIZATION IS    99.24%
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =             4484251
        299 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =     0.34 TOTAL CPU TIME =        467.3 (      7.8 MIN)
 TOTAL WALL CLOCK TIME=        470.9 SECONDS, CPU UTILIZATION IS    99.24%

          --------------------------
               R-PBE SCF CALCULATION
          --------------------------
         DENSITY MATRIX CONVERGENCE THRESHOLD=  1.00E-05
     COARSE -> FINE DFT GRID SWITCH THRESHOLD=  3.00E-04 (SWITCH IN $DFT)
                   HF -> DFT SWITCH THRESHOLD=  5.00E-03 (SWOFF IN $DFT)

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
          * * *   INITIATING DIIS PROCEDURE   * * *
   1  0  0     -277.9333003468  -277.9333003468   0.001139474   0.000272017
   2  1  0     -277.9333020902    -0.0000017434   0.000339853   0.000105138
   3  2  0     -277.9333020882     0.0000000020   0.000174690   0.000116175
   4  3  0     -277.9333022317    -0.0000001435   0.000038479   0.000021362
   5  4  0     -277.9333022357    -0.0000000040   0.000010070   0.000006419
   6  5  0     -277.9333022364    -0.0000000007   0.000002107   0.000001701
   7  6  0     -277.9333022364    -0.0000000000   0.000000606   0.000000486

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       6.9 SECONDS (       1.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL R-PBE ENERGY IS     -277.9333022364 AFTER   7 ITERATIONS
 DFT EXCHANGE + CORRELATION ENERGY =       -32.9220364785
 TOTAL ELECTRON NUMBER             =        33.9996669668
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     7.05 TOTAL CPU TIME =        474.4 (      7.9 MIN)
 TOTAL WALL CLOCK TIME=        478.0 SECONDS, CPU UTILIZATION IS    99.24%
 ..... END OF 1-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        474.4 (      7.9 MIN)
 TOTAL WALL CLOCK TIME=        478.0 SECONDS, CPU UTILIZATION IS    99.23%
 MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT=    318491 WORDS.
 STEP CPU TIME =     2.00 TOTAL CPU TIME =        476.4 (      7.9 MIN)
 TOTAL WALL CLOCK TIME=        480.0 SECONDS, CPU UTILIZATION IS    99.24%
 ...... END OF 2-ELECTRON GRADIENT ......
 STEP CPU TIME =     0.66 TOTAL CPU TIME =        477.0 (      8.0 MIN)
 TOTAL WALL CLOCK TIME=        480.7 SECONDS, CPU UTILIZATION IS    99.24%

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C               -0.000293688      -0.001134643       0.001251320
    2 C                0.000039034      -0.000006643      -0.000091378
    3 F                0.000003642       0.000149378       0.000031754
    4 H               -0.000065140      -0.000065145       0.000005277
    5 H               -0.000088211      -0.000058543       0.000034512
    6 F                0.000127677       0.000144412      -0.000064066
    7 H               -0.000030923      -0.000188769       0.000109242
    8 H                0.000307609       0.001159953      -0.001276662
  $VIB   
          IVIB=   2 IATOM=   8 ICOORD=   3 E=     -277.9333022364
 -2.936881372E-04-1.134643320E-03 1.251320121E-03 3.903424883E-05-6.643462960E-06
 -9.137758489E-05 3.642466690E-06 1.493780642E-04 3.175370433E-05-6.513989456E-05
 -6.514479951E-05 5.277029379E-06-8.821123363E-05-5.854251139E-05 3.451212670E-05
  1.276766265E-04 1.444117981E-04-6.406572405E-05-3.092293260E-05-1.887687880E-04
  1.092423121E-04 3.076088560E-04 1.159953019E-03-1.276661985E-03
  2.488681127E-04-5.249078204E-03 1.518359946E+00
 ...... END OF NUMERICAL HESSIAN CALCULATION ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        477.0 (      8.0 MIN)
 TOTAL WALL CLOCK TIME=        480.7 SECONDS, CPU UTILIZATION IS    99.24%

          ---------------
          ENERGY GRADIENT
          ---------------

 UNITS ARE HARTREE/BOHR    E'X               E'Y               E'Z 
    1 C                0.000040653       0.000037151      -0.000024135
    2 C                0.000066128      -0.000025770      -0.000082228
    3 F               -0.000003835       0.000142728       0.000044195
    4 H               -0.000065526      -0.000066437       0.000009375
    5 H               -0.000089369      -0.000055337       0.000028502
    6 F                0.000022398      -0.000050721       0.000051871
    7 H                0.000016563       0.000030565      -0.000006827
    8 H                0.000012988      -0.000012179      -0.000020752

          -------------------------------
          CARTESIAN FORCE CONSTANT MATRIX
          -------------------------------

                                   1                          2
                               C                          C         
                          X        Y        Z        X        Y        Z
  1   C            X 0.437473 0.007697-0.062891-0.123721 0.063078 0.003783
                   Y 0.007697 0.511249-0.018820 0.063119-0.131320-0.001566
                   Z-0.062891-0.018820 0.560511-0.003551 0.001355-0.077787
  2   C            X-0.123721 0.063119-0.003551 0.437411 0.007540 0.062865
                   Y 0.063078-0.131320 0.001355 0.007540 0.511065 0.018541
                   Z 0.003783-0.001566-0.077787 0.062865 0.018541 0.560519
  3   F            X-0.034025-0.014916 0.021077-0.159772-0.065143 0.057100
                   Y 0.008471 0.008745-0.005889-0.061635-0.096163 0.037448
                   Z 0.008406 0.000543-0.000802 0.057891 0.040444-0.096856
  4   H            X-0.002761 0.006577-0.019094-0.069851 0.020925-0.081405
                   Y 0.005919-0.002425 0.016107 0.020194-0.063571 0.051030
                   Z 0.001954-0.004621 0.002189-0.075821 0.055954-0.259900
  5   H            X 0.005536 0.019170 0.011178-0.052866-0.037321-0.029216
                   Y-0.002396-0.017121-0.014938-0.041239-0.209218-0.110136
                   Z-0.002694 0.002037 0.000899-0.033771-0.118301-0.128277
  6   F            X-0.159822-0.064912-0.057353-0.033986-0.014836-0.021112
                   Y-0.061402-0.095889-0.037433 0.008500 0.008743 0.005933
                   Z-0.058114-0.040424-0.097119-0.008360-0.000494-0.000786
  7   H            X-0.069872 0.020667 0.081562-0.002754 0.006522 0.019104
                   Y 0.019962-0.063211-0.050351 0.005921-0.002374-0.016115
                   Z 0.075949-0.055267-0.260272-0.001936 0.004604 0.002150
  8   H            X-0.052816-0.037414 0.029071 0.005530 0.019222-0.011117
                   Y-0.041341-0.210037 0.109959-0.002412-0.017171 0.014874
                   Z 0.033617 0.118113-0.127613 0.002674-0.002100 0.000943

                                   3                          4
                               F                          H         
                          X        Y        Z        X        Y        Z
  3   F            X 0.223993 0.095720-0.097281-0.002569-0.004736 0.009993
                   Y 0.095720 0.100872-0.059332-0.014987-0.005660 0.010001
                   Z-0.097281-0.059332 0.097162 0.035052 0.020029-0.013237
  4   H            X-0.002569-0.014987 0.035052 0.079924-0.017994 0.070521
                   Y-0.004736-0.005660 0.020029-0.017994 0.064655-0.066075
                   Z 0.009993 0.010001-0.013237 0.070521-0.066075 0.280126
  5   H            X-0.017403-0.029515-0.005552 0.000855-0.006606-0.006196
                   Y-0.013136-0.011698 0.000012 0.003382 0.008690 0.004528
                   Z 0.010476 0.019467 0.011647-0.004807-0.021958-0.011748
  6   F            X-0.008298 0.002432 0.001516-0.003350 0.002610-0.000895
                   Y 0.002440 0.001100 0.000301 0.000481-0.000761 0.000842
                   Z-0.001503-0.000302 0.000009-0.000148 0.001266 0.000832
  7   H            X-0.003348 0.000475 0.000146-0.000102-0.000424 0.000125
                   Y 0.002612-0.000759-0.001277-0.000425 0.001150 0.000315
                   Z 0.000903-0.000844 0.000824-0.000126-0.000316 0.001332
  8   H            X 0.001426-0.000959-0.000179-0.002144 0.001039 0.000315
                   Y-0.002829 0.003567-0.000727 0.002041-0.002077-0.000948
                   Z-0.000765-0.000551 0.001254 0.000004-0.000080 0.000400

                                   5                          6
                               H                          F         
                          X        Y        Z        X        Y        Z
  5   H            X 0.066575 0.053275 0.029975 0.001431-0.000960 0.000168
                   Y 0.053275 0.228097 0.118488-0.002831 0.003561 0.000735
                   Z 0.029975 0.118488 0.126420 0.000756 0.000560 0.001259
  6   F            X 0.001431-0.002831 0.000756 0.224056 0.095387 0.097648
                   Y-0.000960 0.003561 0.000560 0.095387 0.100456 0.059323
                   Z 0.000168 0.000735 0.001259 0.097648 0.059323 0.097592
  7   H            X-0.002146 0.002036 0.000008-0.002585-0.014873-0.035124
                   Y 0.001033-0.002086 0.000076-0.004707-0.005549-0.020015
                   Z-0.000308 0.000939 0.000404-0.010023-0.009984-0.013360
  8   H            X-0.001978 0.000918 0.000061-0.017443-0.029571 0.005433
                   Y 0.000924-0.000222-0.000370-0.013132-0.011657-0.000083
                   Z-0.000048 0.000373-0.000604-0.010538-0.019542 0.011574

                                   7                          8
                               H                          H         
                          X        Y        Z        X        Y        Z
  7   H            X 0.079953-0.017770-0.070628 0.000856 0.003368 0.004808
                   Y-0.017770 0.064187 0.065336-0.006625 0.008643 0.022028
                   Z-0.070628 0.065336 0.280599 0.006171-0.004466-0.011683
  8   H            X 0.000856-0.006625 0.006171 0.066573 0.053391-0.029757
                   Y 0.003368 0.008643-0.004466 0.053391 0.228958-0.118239
                   Z 0.004808 0.022028-0.011683-0.029757-0.118239 0.125729

          ------------------------          ----------------
          DIPOLE DERIVATIVE TENSOR          (DEBYE/ANGSTROM)
          ------------------------          ----------------

        ATOM                 MU-X           MU-Y           MU-Z
     C          D/DX     3.498928392    0.698058280    0.885269102
                D/DY     1.130615760    1.721093664    0.506886515
                D/DZ     0.848199037    0.582904582    2.239299000
     C          D/DX     3.498132587    0.702798506   -0.882793993
                D/DY     1.134047113    1.725737378   -0.508696461
                D/DZ    -0.844396710   -0.584962377    2.235843304
     F          D/DX    -3.375968904   -0.620791667    0.963619056
                D/DY    -0.988538180   -1.694330908    0.555650780
                D/DZ     1.101974903    0.463010037   -1.723465887
     H          D/DX    -0.100579085    0.134157875   -0.183375464
                D/DY     0.012692461    0.183078704    0.148227285
                D/DZ    -0.145949469    0.358785253   -0.545697180
     H          D/DX    -0.020532486   -0.214794445   -0.016018755
                D/DY    -0.157521902   -0.213479802   -0.177397780
                D/DZ    -0.029513195   -0.380687428    0.032600559
     F          D/DX    -3.376873565   -0.616896470   -0.965935089
                D/DY    -0.984283789   -1.690370040   -0.555240686
                D/DZ    -1.105583835   -0.462639745   -1.727201450
     H          D/DX    -0.100431314    0.133815096    0.184027475
                D/DY     0.012294363    0.184799683   -0.145524656
                D/DZ     0.145659523   -0.356285177   -0.547089805
     H          D/DX    -0.020480836   -0.214258574    0.015213866
                D/DY    -0.157527347   -0.215082039    0.176098258
                D/DZ     0.029605096    0.379879380    0.034689843

          --------------------------------------------------------
          NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION
          --------------------------------------------------------

          ATOMIC WEIGHTS (AMU)

    1     C                12.00000
    2     C                12.00000
    3     F                18.99840
    4     H                 1.00782
    5     H                 1.00782
    6     F                18.99840
    7     H                 1.00782
    8     H                 1.00782

 * * * WARNING, MODE 1 HAS BEEN CHOSEN AS A VIBRATION
          WHILE MODE 7 IS ASSUMED TO BE A TRANSLATION/ROTATION.
 PLEASE VERIFY THE PROGRAM'S DECISION MANUALLY!


 MODE(S)     1 TO     1 TREATED AS IMAGINARY.

 MODES    2 TO    7 ARE TAKEN AS ROTATIONS AND TRANSLATIONS.

 ANALYZING SYMMETRY OF NORMAL MODES...

     FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2,
     REDUCED MASSES IN AMU.

                            1           2           3           4           5
       FREQUENCY:       154.07 I      7.09        0.27        0.02        0.02  
        SYMMETRY:         A           A           A           A           A   
    REDUCED MASS:      2.90331     5.06436     7.87584     8.25325     8.24623
    IR INTENSITY:      0.22971     0.03377     0.00023     0.00000     0.00000

  1   C            X  0.01928214  0.02846898  0.00195238  0.00510529  0.12303130
                   Y  0.02666081 -0.03096649  0.12611873 -0.00030367 -0.00092018
                   Z -0.10222749  0.09089149 -0.00220400  0.12296217 -0.00498428
  2   C            X -0.01921325  0.02515756  0.00189381  0.00514469  0.12301080
                   Y -0.02627552 -0.03482161  0.12603633 -0.00026270 -0.00094491
                   Z -0.10190479 -0.09171184  0.00270517  0.12295783 -0.00527070
  3   F            X  0.05198975 -0.02142310  0.00013313  0.00511700  0.12290536
                   Y  0.03364714  0.01801181  0.12022254 -0.00022321 -0.00094083
                   Z  0.08532545 -0.12212230 -0.00620307  0.12295087 -0.00544829
  4   H            X -0.12510441  0.10506305  0.00487580  0.00516015  0.12319540
                   Y -0.19726667 -0.13008413  0.13513837 -0.00025119 -0.00101300
                   Z -0.11957671 -0.14407952  0.00443450  0.12295937 -0.00534667
  5   H            X  0.00231395 -0.02446734 -0.00008436  0.00517035  0.12287107
                   Y  0.07697612  0.01979466  0.12082624 -0.00027241 -0.00091031
                   Z -0.27230480 -0.15375874  0.01173998  0.12296007 -0.00526783
  6   F            X -0.05207485 -0.02275792  0.00011266  0.00513002  0.12289881
                   Y -0.03399266  0.02879230  0.12041165 -0.00034523 -0.00087279
                   Z  0.08525131  0.12281526  0.00668465  0.12296255 -0.00480167
  7   H            X  0.12531142  0.11103065  0.00496979  0.00509644  0.12323033
                   Y  0.19879448 -0.12318217  0.13527135 -0.00031632 -0.00097131
                   Z -0.11954780  0.14283098 -0.00390292  0.12296604 -0.00490929
  8   H            X -0.00170220 -0.01523063  0.00009149  0.00507364  0.12292864
                   Y -0.07664544  0.02099408  0.12089945 -0.00029383 -0.00089907
                   Z -0.27362623  0.15204264 -0.01125691  0.12296264 -0.00499102

 TRANS. SAYVETZ    X  0.00003502 -0.01807407  0.06075365  0.33833759  8.11846833
                   Y -0.00006772 -0.11439428  8.11366828 -0.01873862 -0.06066048
                   Z -0.00010050  0.00033313  0.01618593  8.11869849 -0.33846793
               TOTAL  0.00012614  0.11581379  8.11391188  8.12576695  8.12574724

   ROT. SAYVETZ    X -0.01073047  3.57824333 -0.35589996 -0.00001384  0.00199570
                   Y -0.00534773 19.54424075  0.74349023  0.00083237  0.04772981
                   Z  1.51882284 -0.79551820 -0.01414243  0.00896452 -0.00501559
               TOTAL  1.51887016 19.88502002  0.82440434  0.00900309  0.04803409

                            6           7           8           9          10
       FREQUENCY:         5.48       10.23      372.86      403.77      795.91  
        SYMMETRY:         A           A           A           A           A   
    REDUCED MASS:      2.80539     8.88341     3.07731     5.00878     1.58596
    IR INTENSITY:      0.10050     0.00114     0.35924     0.00458     0.17581

  1   C            X -0.01170261 -0.04150621 -0.06252767  0.06569190 -0.03501860
                   Y -0.06337184 -0.05483634  0.09849012  0.05160909  0.01854935
                   Z  0.07148025  0.01050842  0.06232918  0.00476699  0.09198521
  2   C            X -0.01165796  0.04366078 -0.06229626 -0.06606582  0.03485794
                   Y -0.06306904  0.05264174  0.09892149 -0.05108664 -0.01883844
                   Z -0.07195383  0.00381287 -0.06225119  0.00424338  0.09172535
  3   F            X  0.00949194 -0.01748121  0.05682529 -0.13151875  0.04415414
                   Y  0.06239386  0.14716869 -0.06935132  0.02351331  0.01206030
                   Z  0.09056479 -0.01060378 -0.00075302  0.00493163 -0.04387667
  4   H            X -0.04735027  0.07926343 -0.11277040 -0.04808414  0.18810556
                   Y -0.26327297  0.08816351 -0.07199947 -0.19085959 -0.39298377
                   Z -0.11918322  0.00324703 -0.09654826 -0.04125436 -0.06735698
  5   H            X  0.01265547  0.11970503 -0.20741344 -0.14750747 -0.13540647
                   Y  0.05148193  0.02402197  0.20385161  0.04403515  0.22045304
                   Z -0.26173798  0.01290281 -0.15765990 -0.10550515 -0.19931178
  6   F            X  0.00942788  0.01581706  0.05602041  0.13183488 -0.04407045
                   Y  0.06229830 -0.14534585 -0.06924923 -0.02390951 -0.01192549
                   Z -0.09013912 -0.00148195  0.00066529  0.00484861 -0.04391572
  7   H            X -0.04718106 -0.07081615 -0.11267918  0.04750212 -0.18828318
                   Y -0.26350254 -0.09716418 -0.07313651  0.19075145  0.39346352
                   Z  0.11800342  0.01370755  0.09629513 -0.04008675 -0.06590191
  8   H            X  0.01228904 -0.12133194 -0.20823468  0.14655819  0.13592465
                   Y  0.05047707 -0.02236158  0.20361213 -0.04266591 -0.22003382
                   Z  0.26127163  0.02405520  0.15860562 -0.10481220 -0.19992827

 TRANS. SAYVETZ    X  0.00898815  0.00111228 -0.00011370 -0.00002418  0.00000524
                   Y  0.42352014  0.00089819  0.00013102  0.00001316 -0.00000195
                   Z  0.00074492 -0.00341952 -0.00003282 -0.00000740 -0.00005397
               TOTAL  0.42361616  0.00370635  0.00017655  0.00002851  0.00005426

   ROT. SAYVETZ    X  7.78469994  0.12867760  0.11242062 -0.00005778  0.00062354
                   Y -8.95921486  0.72506182 -0.15600249 -0.00083231 -0.00051155
                   Z  0.01019196 21.59467502 -0.00269199 -0.09974609  0.00133924
               TOTAL 11.86883263 21.60722707  0.19230813  0.09974958  0.00156335

                           11          12          13          14          15
       FREQUENCY:       979.67     1015.08     1052.13     1091.03     1205.94  
        SYMMETRY:         A           A           A           A           A   
    REDUCED MASS:      3.98650     3.22803     4.05530     2.23161     1.06682
    IR INTENSITY:      2.90687     0.00017     0.58885     0.92125     0.07212

  1   C            X  0.12694763  0.07724914  0.12629157  0.02531158  0.00753663
                   Y  0.05744576 -0.15815153  0.06858786  0.02442192  0.03073269
                   Z -0.01776916  0.00515339  0.03091497  0.13641544 -0.00125875
  2   C            X  0.12723946 -0.07687422 -0.12622495  0.02489038  0.00673090
                   Y  0.05693431  0.15831299 -0.06883251  0.02462778  0.03071877
                   Z  0.01800835  0.00571311  0.03112980 -0.13633521  0.00280997
  3   F            X -0.07985921  0.00244116  0.06341893 -0.02765411 -0.01635377
                   Y -0.03618824 -0.01281872  0.05238923 -0.02467415 -0.02081200
                   Z  0.03190626  0.00124497 -0.03031776  0.04171150 -0.01538698
  4   H            X  0.09827422 -0.10103628 -0.10674799  0.09929520 -0.32609648
                   Y -0.18425766  0.03678362  0.09371141  0.34999258 -0.01488939
                   Z -0.03551688 -0.03233193  0.06455334 -0.06447601  0.09859876
  5   H            X -0.10569260 -0.22141394 -0.19737257  0.12457346  0.54985597
                   Y  0.18389649  0.24330148 -0.10807134 -0.17676187  0.04209113
                   Z -0.08476902 -0.05483227  0.13849192  0.13503095 -0.24096067
  6   F            X -0.07983312 -0.00268443 -0.06337101 -0.02785175 -0.01647597
                   Y -0.03607035  0.01270956 -0.05215166 -0.02468835 -0.02085653
                   Z -0.03203662  0.00117730 -0.03039970 -0.04184915  0.01443166
  7   H            X  0.09766835  0.10140674  0.10668472  0.09925773 -0.31372936
                   Y -0.18356597 -0.03728343 -0.09534549  0.34889431 -0.01354008
                   Z  0.03474230 -0.03226815  0.06408333  0.06584281 -0.09382563
  8   H            X -0.10652541  0.22116454  0.19574081  0.12543072  0.53894766
                   Y  0.18402900 -0.24266720  0.10814069 -0.17573399  0.04010651
                   Z  0.08515712 -0.05553637  0.13873844 -0.13475621  0.23573026

 TRANS. SAYVETZ    X -0.00005641 -0.00000055  0.00000162 -0.00003209 -0.00001122
                   Y -0.00013404 -0.00000077  0.00000078 -0.00011042 -0.00002887
                   Z  0.00000416  0.00007938  0.00004561  0.00000202  0.00000411
               TOTAL  0.00014549  0.00007939  0.00004564  0.00011501  0.00003124

   ROT. SAYVETZ    X  0.01420466  0.00051407 -0.00020922 -0.00285061  0.00128757
                   Y -0.02415447 -0.00041441 -0.00000665  0.00130663  0.01248163
                   Z -0.00035138  0.04190374  0.01231793  0.00029055  0.00042455
               TOTAL  0.02802382  0.04190894  0.01231971  0.00314924  0.01255505

                           16          17          18          19          20
       FREQUENCY:      1218.47     1313.16     1382.10     1426.78     1439.02  
        SYMMETRY:         A           A           A           A           A   
    REDUCED MASS:      1.11789     1.20607     1.37024     1.07701     1.08562
    IR INTENSITY:      0.07651     0.20171     0.05092     0.00095     0.16131

  1   C            X  0.01855836 -0.06666164 -0.10588584 -0.00383957 -0.00293849
                   Y -0.00562230  0.03617332  0.02179642 -0.04953506 -0.04986600
                   Z  0.05041562 -0.03455775 -0.01054082 -0.01916259 -0.02597717
  2   C            X -0.01881610 -0.06674653  0.10591882  0.00374439 -0.00285902
                   Y  0.00460522  0.03595215 -0.02164416  0.04932213 -0.05031078
                   Z  0.05032178  0.03467204 -0.01065426 -0.01878958  0.02588840
  3   F            X  0.00137827 -0.00062220 -0.00270007  0.00355161 -0.00293862
                   Y -0.00235740 -0.01516727  0.01039807  0.00607354 -0.00490656
                   Z -0.03056679  0.00959681 -0.00507424 -0.00369038  0.00319610
  4   H            X -0.45059586  0.51628845 -0.38611576 -0.13788176  0.16592410
                   Y -0.08089351 -0.12798050  0.04842067 -0.45485282  0.43222015
                   Z  0.16651405 -0.19317352  0.16604125 -0.10839983  0.09855617
  5   H            X  0.39735808  0.29019379 -0.40534793  0.03089812 -0.07619599
                   Y  0.04714812 -0.01469468  0.07951158 -0.24096424  0.25943309
                   Z -0.18429790 -0.05249167  0.05647031  0.40185003 -0.40418108
  6   F            X -0.00095069 -0.00065847  0.00267033 -0.00359923 -0.00293931
                   Y  0.00298679 -0.01516212 -0.01041003 -0.00613390 -0.00487750
                   Z -0.03101272 -0.00964133 -0.00511922 -0.00373198 -0.00317818
  7   H            X  0.46018437  0.51557400  0.38589887  0.13915730  0.16486717
                   Y  0.08156955 -0.12947730 -0.04966881  0.45810811  0.42922601
                   Z  0.16961439  0.19281529  0.16614539 -0.10739451 -0.09629576
  8   H            X -0.41193635  0.29060400  0.40573229 -0.03014291 -0.07471988
                   Y -0.04757836 -0.01484754 -0.07985180  0.24138159  0.25639881
                   Z -0.19044353  0.05232695  0.05581271  0.40575860  0.40264034

 TRANS. SAYVETZ    X  0.00000163  0.00005062 -0.00000044 -0.00000030  0.00004152
                   Y  0.00000016  0.00005001 -0.00000094 -0.00000058  0.00005236
                   Z  0.00002153 -0.00000146 -0.00005288  0.00000619  0.00000034
               TOTAL  0.00002159  0.00007118  0.00005289  0.00000622  0.00006683

   ROT. SAYVETZ    X -0.00065945 -0.00732041  0.00010355 -0.00001426 -0.01196062
                   Y  0.00016411  0.01481241 -0.00037785 -0.00010071  0.00896156
                   Z -0.03005952  0.00116298 -0.00870328 -0.00149474 -0.00093101
               TOTAL  0.03006721  0.01656347  0.00871209  0.00149820  0.01497440

                           21          22          23          24
       FREQUENCY:      2979.62     2982.34     3036.88     3050.22  
        SYMMETRY:         A           A           A           A   
    REDUCED MASS:      1.05637     1.05894     1.11007     1.11166
    IR INTENSITY:      0.77638     0.23729     0.20601     0.85521

  1   C            X -0.00445379  0.00437815 -0.02046983  0.02148850
                   Y  0.03746925 -0.04828148 -0.02520498  0.01851530
                   Z  0.01896671 -0.01206915  0.05453418 -0.06005132
  2   C            X -0.00496613 -0.00355092 -0.02131813 -0.02068426
                   Y  0.04427318  0.04244134 -0.02546494 -0.01722460
                   Z -0.02022383 -0.00872757 -0.05698009 -0.05797426
  3   F            X  0.00097127  0.00104127  0.00030254  0.00026667
                   Y  0.00019304  0.00034504  0.00042040  0.00001753
                   Z -0.00042785 -0.00057128  0.00023333  0.00051680
  4   H            X  0.15549816  0.11818479  0.13514341  0.14930652
                   Y -0.13208487 -0.10187178 -0.12033999 -0.13008591
                   Z  0.50472326  0.37882500  0.41466711  0.45563506
  5   H            X -0.11627650 -0.11709442  0.11297442  0.09341056
                   Y -0.39714345 -0.38863869  0.41595609  0.34982153
                   Z -0.26808053 -0.26324175  0.26960508  0.22472000
  6   F            X  0.00081102 -0.00117762  0.00028438 -0.00027514
                   Y  0.00014152 -0.00037203  0.00041639 -0.00003365
                   Z  0.00033993 -0.00062849 -0.00021405  0.00052558
  7   H            X  0.13689647 -0.14052703  0.12856774 -0.15418663
                   Y -0.11446683  0.11926887 -0.11317522  0.13271411
                   Z -0.44509384  0.45142713 -0.39463031  0.47071106
  8   H            X -0.09759127  0.13215937  0.10984130 -0.09794672
                   Y -0.33592224  0.44128923  0.40510423 -0.36751475
                   Z  0.22507529 -0.29679070 -0.26088229  0.23457435

 TRANS. SAYVETZ    X -0.00003712  0.00000212  0.00002887 -0.00000004
                   Y -0.00001772  0.00000135  0.00000141 -0.00000070
                   Z -0.00000142 -0.00002027 -0.00000008 -0.00002043
               TOTAL  0.00004116  0.00002042  0.00002891  0.00002044

   ROT. SAYVETZ    X  0.00209751 -0.00004718 -0.00211273 -0.00014629
                   Y -0.00195388  0.00007855  0.00209605  0.00012239
                   Z  0.00018988  0.00069531 -0.00010988 -0.00096929
               TOTAL  0.00287285  0.00070132  0.00297811  0.00098788

 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939).

 NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO
 SUM ON I   M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K)

  MODE FREQ(CM**-1)  SYMMETRY  RED. MASS  IR INTENS.
     1     154.069    A        2.903307    0.229709
     2       7.089    A        5.064363    0.033770
     3       0.270    A        7.875840    0.000235
     4       0.020    A        8.253247    0.000000
     5       0.017    A        8.246234    0.000000
     6       5.484    A        2.805392    0.100498
     7      10.230    A        8.883415    0.001138
     8     372.864    A        3.077315    0.359244
     9     403.766    A        5.008784    0.004584
    10     795.906    A        1.585958    0.175810
    11     979.674    A        3.986503    2.906871
    12    1015.084    A        3.228033    0.000174
    13    1052.127    A        4.055304    0.588850
    14    1091.034    A        2.231610    0.921245
    15    1205.941    A        1.066821    0.072123
    16    1218.471    A        1.117887    0.076513
    17    1313.161    A        1.206065    0.201714
    18    1382.097    A        1.370241    0.050918
    19    1426.778    A        1.077014    0.000953
    20    1439.020    A        1.085624    0.161310
    21    2979.618    A        1.056368    0.776378
    22    2982.337    A        1.058944    0.237294
    23    3036.883    A        1.110065    0.206013
    24    3050.216    A        1.111660    0.855210

     -------------------------------
     THERMOCHEMISTRY AT T=  298.15 K
     -------------------------------

 USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS.
 P=  1.01325E+05 PASCAL.
 ALL FREQUENCIES ARE SCALED BY   1.00000
 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2)
     73.56178   463.35106   469.28292
 THE ROTATIONAL SYMMETRY NUMBER IS  1.0
 THE ROTATIONAL CONSTANTS ARE (IN GHZ)
     24.51121     3.89141     3.84222
   1 IMAGINARY FREQUENCY VIBRATION(S) IS(ARE) EXCLUDED
     FROM THE FOLLOWING THERMOCHEMICAL ANALYSIS.
      8 -     24 VIBRATIONAL MODES ARE USED IN THERMOCHEMISTRY.
 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY   1.000)
        0.058651 HARTREE/MOLECULE    12872.489505 CM**-1/MOLECULE 
       36.804331 KCAL/MOL              153.989322 KJ/MOL

               Q               LN Q
 ELEC.     1.00000E+00       0.000000
 TRANS.    2.10886E+07      16.864241
 ROT.      4.52731E+04      10.720468
 VIB.      1.48418E+00       0.394865
 TOT.      1.41701E+12      27.979574

              E         H         G         CV        CP        S
           KJ/MOL    KJ/MOL    KJ/MOL   J/MOL-K   J/MOL-K   J/MOL-K
 ELEC.      0.000     0.000     0.000     0.000     0.000     0.000
 TRANS.     3.718     6.197   -41.805    12.472    20.786   161.002
 ROT.       3.718     3.718   -26.575    12.472    12.472   101.606
 VIB.     156.394   156.394   153.010    24.509    24.509    11.350
 TOTAL    163.831   166.310    84.630    49.452    57.767   273.958
 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) =  2405.106 J/MOL

              E         H         G         CV        CP        S
         KCAL/MOL  KCAL/MOL  KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K
 ELEC.      0.000     0.000     0.000     0.000     0.000     0.000
 TRANS.     0.889     1.481    -9.992     2.981     4.968    38.480
 ROT.       0.889     0.889    -6.352     2.981     2.981    24.284
 VIB.      37.379    37.379    36.570     5.858     5.858     2.713
 TOTAL     39.157    39.749    20.227    11.819    13.807    65.478
 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) =   574.834 CAL/MOL
 ......END OF NORMAL COORDINATE ANALYSIS......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        477.1 (      8.0 MIN)
 TOTAL WALL CLOCK TIME=        480.8 SECONDS, CPU UTILIZATION IS    99.22%
                998529  WORDS OF DYNAMIC MEMORY USED
 EXECUTION OF GAMESS TERMINATED NORMALLY Wed Oct  9 10:44:57 2019
 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.

 ----------------------------------------
 CPU timing information for all processes
 ========================================
 0: 470.809 + 6.274 = 477.84
 ----------------------------------------
 ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node d12chas535.crc.nd.edu were:
-rw-r--r-- 1 wschnei1 campus 128092 Oct  9 10:44 /scratch365/wschnei1/vib-ts.F07
Wed Oct  9 10:45:00 EDT 2019
0.463u 0.386s 8:04.78 0.1%	0+0k 120+296io 1pf+0w