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AMBER Archive (2007)
Subject: Re: AMBER: CONFIGURATION FILE FOR OXALATE C2O4^2-
From: Eduardo Mendez (pckboy_at_gmail.com)
Date: Wed Sep 19 2007 - 06:33:48 CDT
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Greetings Francois!
I solved those issues, but have been puzzled by this output:
* Selected QM Software *
GAMESS
* Software checking *
rungms
[ OK ]
gamess.03.x
[ OK ]
ddikick.x
[ OK ]
resp
[ OK ]
Geometry optimization(s) is/are being computed for molecule 1 ...
[ FAILED ]
See the file(s) "JOB1-gam_m1-1.log"
Any idea why the "Geometry optimization" is not working?.
Attached is my output and p2n file.
Any ideas?.
Thanks for the help
Eduardo
FyD wrote:
> Quoting Eduardo Mendez <pckboy_at_gmail.com>:
>
>> I am trying to run your program, however the perl script can not find
>> the games software. Where do I specify the local directory?.
>> I am also trying to specify higher level of theory for gaussian with
>> no luck (this belongs to another forum I guess)
>
> Execute Ante-RED.pl starting from a PDB file, and you will get the
> Gaussian input. In this input, replace the keywords hf/6-31G* by
> b3lyp/6-311+G**, for instance.
>
>> rungms [ NOT FOUND ]
>> gamess.0n.x (n = 0->9) [ NOT FOUND ]
>> ddikick.x [ NOT FOUND ]
>> pcgamess.exe [ OK ]
>> At least one GAMESS-US binary is missing !
>> Use PC-GAMESS instead of GAMESS-US...
>
> To interface GAMESS-US, three GAMESS binaries have to be found:
> rungms, gamess.0n.x and ddikick.x. If one of them is not found
> PC-GAMESS is interfaced instead. Check in your terminal if these
> programs/scripts are found by using the 'which' command:
>
> which rungms
> etc...
> If not found, update your $PATH shell variable. Please see the RED-III
> FAQ (from the Documentation link) for information about GAMESS-US and
> PC-GAMESS execution/setting/interfacing.
>
> regards, Francois
>
>
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber_at_scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu
>
----- GAMESS execution script -----
This job is running on host singer
under operating system Linux at Wed Sep 19 00:25:23 CST 2007
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
r2d2:/data/mm 223119392 81752288 130033248 39% /mm
cp OXL.inp .//OXL.F05
unset echo
setenv ERICFMT .//ericfmt.dat
setenv MCPPATH .//mcpdata
setenv EXTBAS /dev/null
setenv NUCBAS /dev/null
setenv IRCDATA .//OXL.irc
setenv INPUT .//OXL.F05
setenv PUNCH .//OXL.dat
setenv AOINTS .//OXL.F08
setenv MOINTS .//OXL.F09
setenv DICTNRY .//OXL.F10
setenv DRTFILE .//OXL.F11
setenv CIVECTR .//OXL.F12
setenv CASINTS .//OXL.F13
setenv CIINTS .//OXL.F14
setenv WORK15 .//OXL.F15
setenv WORK16 .//OXL.F16
setenv CSFSAVE .//OXL.F17
setenv FOCKDER .//OXL.F18
setenv WORK19 .//OXL.F19
setenv DASORT .//OXL.F20
setenv DFTINTS .//OXL.F21
setenv DFTGRID .//OXL.F22
setenv JKFILE .//OXL.F23
setenv ORDINT .//OXL.F24
setenv EFPIND .//OXL.F25
setenv PCMDATA .//OXL.F26
setenv PCMINTS .//OXL.F27
setenv SVPWRK1 .//OXL.F26
setenv SVPWRK2 .//OXL.F27
setenv MLTPL .//OXL.F28
setenv MLTPLT .//OXL.F29
setenv DAFL30 .//OXL.F30
setenv SOINTX .//OXL.F31
setenv SOINTY .//OXL.F32
setenv SOINTZ .//OXL.F33
setenv SORESC .//OXL.F34
setenv SIMEN .//OXL.simen
setenv SIMCOR .//OXL.simcor
setenv GCILIST .//OXL.F37
setenv HESSIAN .//OXL.F38
setenv SOCCDAT .//OXL.F40
setenv AABB41 .//OXL.F41
setenv BBAA42 .//OXL.F42
setenv BBBB43 .//OXL.F43
setenv MCQD50 .//OXL.F50
setenv MCQD51 .//OXL.F51
setenv MCQD52 .//OXL.F52
setenv MCQD53 .//OXL.F53
setenv MCQD54 .//OXL.F54
setenv MCQD55 .//OXL.F55
setenv MCQD56 .//OXL.F56
setenv MCQD57 .//OXL.F57
setenv MCQD58 .//OXL.F58
setenv MCQD59 .//OXL.F59
setenv MCQD60 .//OXL.F60
setenv MCQD61 .//OXL.F61
setenv MCQD62 .//OXL.F62
setenv MCQD63 .//OXL.F63
setenv MCQD64 .//OXL.F64
setenv NMRINT1 .//OXL.F61
setenv NMRINT2 .//OXL.F62
setenv NMRINT3 .//OXL.F63
setenv NMRINT4 .//OXL.F64
setenv NMRINT5 .//OXL.F65
setenv NMRINT6 .//OXL.F66
setenv DCPHFH2 .//OXL.F67
setenv DCPHF21 .//OXL.F68
setenv ELNUINT .//OXL.F67
setenv NUNUINT .//OXL.F68
setenv GVVPT .//OXL.F69
setenv NUMOIN .//OXL.F69
setenv NUMOCAS .//OXL.F70
setenv NUELMO .//OXL.F71
setenv NUELCAS .//OXL.F72
setenv FCIINF .//OXL.F90
setenv FCIINT .//OXL.F91
unset echo
.//ddikick.x .//gamess.Mar242007R3.x OXL -ddi 1 1 localhost -scr ./
Distributed Data Interface kickoff program.
Initiating 1 compute processes on 1 nodes to run the following command:
.//gamess.Mar242007R3.x OXL
******************************************************
* GAMESS VERSION = 24 MAR 2007 (R3) *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
**************** 32 BIT LINUX VERSION ****************
SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
CONTRIBUTIONS TO THE CODE:
IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ROB BELL,
PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN,
WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV,
GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL,
TAKESHI NAGATA, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON,
MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, JIE SONG,
TETSUYA TAKETSUGU, SIMON WEBB.
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO
NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
UNIVERSITY OF SOUTHERN DENMARK: FRANK JENSEN
UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
MIE UNIVERSITY: HIROAKI UMEDA
MICHIGAN STATE UNIVERSITY:
KAROL KOWALSKI, MARTA WLOCH, JEFFREY R. GOUR, PIOTR PIECUCH
UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
OLIVIER QUINET, BENOIT CHAMPAGNE
UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE
UNIVERSITY OF NOTRE DAME: DAN CHIPMAN
KYUSHU UNIVERSITY:
FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI
HIROTOSHI MORI AND EISAKU MIYOSHI
PENNSYLVANIA STATE UNIVERSITY:
TZVETELIN IORDANOV, CHET SWALINA, SHARON HAMMES-SCHIFFER
EXECUTION OF GAMESS BEGUN Wed Sep 19 00:25:25 2007
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL ICHARG=-2 MPLEVL=0
INPUT CARD> RUNTYP=OPTIMIZE SCFTYP=RHF EXETYP=RUN
INPUT CARD> MULT=1 UNITS=ANGS MAXIT=200
INPUT CARD> COORD=CART $END
INPUT CARD> $SCF CONV=1.0E-08 $END
INPUT CARD> $SYSTEM TIMLIM=50000 MWORDS=10 MEMDDI=0 $END
INPUT CARD> $STATPT NSTEP=200 OPTTOL=1.0E-06
INPUT CARD> HESS=CALC IHREP=10 $END
INPUT CARD> $FORCE METHOD=ANALYTIC VIBANL=.F. $END
INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=0
INPUT CARD> DIFFSP=.F. $END
INPUT CARD> $GUESS GUESS=HUCKEL $END
INPUT CARD> $DATA
INPUT CARD> Optimization output to be used by R.E.D.
INPUT CARD> C1
INPUT CARD> C 6.0 0.747 0.000 0.002
INPUT CARD> C 6.0 -0.747 0.000 0.000
INPUT CARD> O 8.0 1.385 -1.105 0.001
INPUT CARD> O 8.0 -1.385 -1.105 -0.002
INPUT CARD> O 8.0 1.385 1.105 -0.002
INPUT CARD> O 8.0 -1.385 1.105 0.001
INPUT CARD> $END
INPUT CARD>
INPUT CARD>
10000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=N31 IGAUSS= 6 POLAR=POPN31
NDFUNC= 1 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F
RUN TITLE
---------
Optimization output to be used by R.E.D.
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
IXX= 78.121 IYY= 136.120 IZZ= 214.240
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0 -1.4116258210 0.0000000000 -0.0037651441
C 6.0 1.4116252780 0.0000000000 -0.0003575366
O 8.0 -2.6172707418 -2.0881472164 -0.0017166250
O 8.0 2.6172709455 -2.0881472164 0.0032631223
O 8.0 -2.6172699951 2.0881472164 0.0039525529
O 8.0 2.6172701988 2.0881472164 -0.0024060556
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.4940013 * 1.2759585 * 2.4013465 * 1.2759643 *
2 C 1.4940013 * 0.0000000 2.4013434 * 1.2759596 * 2.4013440 *
3 O 1.2759585 * 2.4013434 * 0.0000000 2.7700016 * 2.2100020 *
4 O 2.4013465 * 1.2759596 * 2.7700016 * 0.0000000 3.5435858
5 O 1.2759643 * 2.4013440 * 2.2100020 * 3.5435858 0.0000000
6 O 2.4013434 * 1.2759585 * 3.5435858 2.2100020 * 2.7700016 *
6 O
1 C 2.4013434 *
2 C 1.2759585 *
3 O 3.5435858
4 O 2.2100020 *
5 O 2.7700016 *
6 O 0.0000000
* ... LESS THAN 3.000
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
C
1 S 1 3047.5248800 0.001834737132
1 S 2 457.3695180 0.014037322813
1 S 3 103.9486850 0.068842622264
1 S 4 29.2101553 0.232184443216
1 S 5 9.2866630 0.467941348435
1 S 6 3.1639270 0.362311985337
2 L 7 7.8682723 -0.119332419775 0.068999066591
2 L 8 1.8812885 -0.160854151696 0.316423960957
2 L 9 0.5442493 1.143456437840 0.744308290898
3 L 10 0.1687145 1.000000000000 1.000000000000
4 D 11 0.8000000 1.000000000000
C
5 S 12 3047.5248800 0.001834737132
5 S 13 457.3695180 0.014037322813
5 S 14 103.9486850 0.068842622264
5 S 15 29.2101553 0.232184443216
5 S 16 9.2866630 0.467941348435
5 S 17 3.1639270 0.362311985337
6 L 18 7.8682723 -0.119332419775 0.068999066591
6 L 19 1.8812885 -0.160854151696 0.316423960957
6 L 20 0.5442493 1.143456437840 0.744308290898
7 L 21 0.1687145 1.000000000000 1.000000000000
8 D 22 0.8000000 1.000000000000
O
9 S 23 5484.6716600 0.001831074430
9 S 24 825.2349460 0.013950172200
9 S 25 188.0469580 0.068445078098
9 S 26 52.9645000 0.232714335992
9 S 27 16.8975704 0.470192897984
9 S 28 5.7996353 0.358520852987
10 L 29 15.5396162 -0.110777549525 0.070874268231
10 L 30 3.5999336 -0.148026262701 0.339752839147
10 L 31 1.0137618 1.130767015354 0.727158577316
11 L 32 0.2700058 1.000000000000 1.000000000000
12 D 33 0.8000000 1.000000000000
O
13 S 34 5484.6716600 0.001831074430
13 S 35 825.2349460 0.013950172200
13 S 36 188.0469580 0.068445078098
13 S 37 52.9645000 0.232714335992
13 S 38 16.8975704 0.470192897984
13 S 39 5.7996353 0.358520852987
14 L 40 15.5396162 -0.110777549525 0.070874268231
14 L 41 3.5999336 -0.148026262701 0.339752839147
14 L 42 1.0137618 1.130767015354 0.727158577316
15 L 43 0.2700058 1.000000000000 1.000000000000
16 D 44 0.8000000 1.000000000000
O
17 S 45 5484.6716600 0.001831074430
17 S 46 825.2349460 0.013950172200
17 S 47 188.0469580 0.068445078098
17 S 48 52.9645000 0.232714335992
17 S 49 16.8975704 0.470192897984
17 S 50 5.7996353 0.358520852987
18 L 51 15.5396162 -0.110777549525 0.070874268231
18 L 52 3.5999336 -0.148026262701 0.339752839147
18 L 53 1.0137618 1.130767015354 0.727158577316
19 L 54 0.2700058 1.000000000000 1.000000000000
20 D 55 0.8000000 1.000000000000
O
21 S 56 5484.6716600 0.001831074430
21 S 57 825.2349460 0.013950172200
21 S 58 188.0469580 0.068445078098
21 S 59 52.9645000 0.232714335992
21 S 60 16.8975704 0.470192897984
21 S 61 5.7996353 0.358520852987
22 L 62 15.5396162 -0.110777549525 0.070874268231
22 L 63 3.5999336 -0.148026262701 0.339752839147
22 L 64 1.0137618 1.130767015354 0.727158577316
23 L 65 0.2700058 1.000000000000 1.000000000000
24 D 66 0.8000000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 24
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 90
NUMBER OF ELECTRONS = 46
CHARGE OF MOLECULE = -2
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 23
NUMBER OF OCCUPIED ORBITALS (BETA ) = 23
TOTAL NUMBER OF ATOMS = 6
THE NUCLEAR REPULSION ENERGY IS 208.9064512485
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
DFTTYP=NONE TDDFT =NONE
MULT = 1 ICHARG= -2 NZVAR = 0 COORD =CART
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= -1 NOSYM = 0 MAXIT = 200 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
$SYSTEM OPTIONS
---------------
REPLICATED MEMORY= 10000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 10000000 WORDS.
TIMLIM= 50000.00 MINUTES, OR 34.72 DAYS.
PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
EXTRAPOLATION IN EFFECT
SOSCF IN EFFECT
ORBITAL PRINTING OPTION: NPREO= 1 90 2 1
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0 CUTOFF = 1.0E-09
MPTRAN = 0 DIRTRF = F
AOINTS =DUP
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 90
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
-----------------------------
STATIONARY POINT LOCATION RUN
-----------------------------
OBTAINING INITIAL HESSIAN, HESS=CALC
---------------------------------
HESSIAN MATRIX CONTROL PARAMETERS
---------------------------------
METHOD=ANALYTIC NVIB = 1 VIBSIZ= 0.01000
RDHESS= F PURIFY= F PRTIFC= F
VIBANL= F DECOMP= F PROJCT= F
SCLFAC= 1.00000 PRTSCN= F NPRT = 0
PULCOR= F NPUN = 0 REDOVB= T
------------------------------
CPHF RESPONSE SOLUTION OPTIONS
------------------------------
POLAR = F NWORD = 0
CPHF =AO
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F PUNMO = F
TOLZ = 1.0E-08 TOLE = 1.0E-05
SYMDEN= F PURIFY= F
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 67416 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
23 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS).
7=A 8=A 9=A 10=A 11=A 12=A 13=A
14=A 15=A 16=A 17=A 18=A 19=A 20=A
21=A 22=A 23=A 24=A 25=A 26=A 27=A
28=A 29=A 30=A 31=A 32=A 33=A
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 0.08 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
----------------------
AO INTEGRAL TECHNOLOGY
----------------------
S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
--------------------
2 ELECTRON INTEGRALS
--------------------
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90696 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 4069 INTEGRALS, T= 0.01
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1189
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2332
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 9207
II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC = 6223
II,JST,KST,LST = 9 1 1 1 NREC = 4 INTLOC = 6905
II,JST,KST,LST = 10 1 1 1 NREC = 5 INTLOC = 3558
II,JST,KST,LST = 11 1 1 1 NREC = 10 INTLOC = 655
II,JST,KST,LST = 12 1 1 1 NREC = 16 INTLOC =14163
II,JST,KST,LST = 13 1 1 1 NREC = 31 INTLOC = 8528
II,JST,KST,LST = 14 1 1 1 NREC = 33 INTLOC = 6726
II,JST,KST,LST = 15 1 1 1 NREC = 45 INTLOC =12998
II,JST,KST,LST = 16 1 1 1 NREC = 63 INTLOC = 9370
II,JST,KST,LST = 17 1 1 1 NREC = 95 INTLOC =10329
II,JST,KST,LST = 18 1 1 1 NREC = 99 INTLOC = 5496
II,JST,KST,LST = 19 1 1 1 NREC = 123 INTLOC = 2455
II,JST,KST,LST = 20 1 1 1 NREC = 158 INTLOC =13452
II,JST,KST,LST = 21 1 1 1 NREC = 216 INTLOC = 1753
II,JST,KST,LST = 22 1 1 1 NREC = 221 INTLOC =14366
II,JST,KST,LST = 23 1 1 1 NREC = 262 INTLOC = 5261
II,JST,KST,LST = 24 1 1 1 NREC = 324 INTLOC =10643
SCHWARZ INEQUALITY TEST SKIPPED 8417 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6246926
417 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 2.03 TOTAL CPU TIME = 2.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 22.50%
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 208.9064512485
MAXIT = 200 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY MATRIX CONV= 1.00E-08
SOSCF WILL OPTIMIZE 1541 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF STEP= 94124 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 0 -373.8218818374 -373.8218818374 0.270755067 0.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -374.8404677570 -1.0185859196 0.201620834 0.150784402
3 2 0 -374.9327959394 -0.0923281823 0.083387788 0.099672225
4 3 0 -375.0547284378 -0.1219324984 0.015633224 0.008444979
5 4 0 -375.0561953435 -0.0014669056 0.007392806 0.004836329
6 5 0 -375.0563579666 -0.0001626232 0.001828063 0.001127629
7 6 0 -375.0563729733 -0.0000150066 0.000365885 0.000307324
8 7 0 -375.0563742847 -0.0000013114 0.000180903 0.000068097
9 8 0 -375.0563743455 -0.0000000608 0.000038775 0.000010845
10 9 0 -375.0563743479 -0.0000000024 0.000008136 0.000001915
11 10 0 -375.0563743480 -0.0000000001 0.000000721 0.000000510
12 11 0 -375.0563743481 0.0000000000 0.000000386 0.000000206
13 12 0 -375.0563743481 0.0000000000 0.000000159 0.000000089
14 13 0 -375.0563743481 0.0000000000 0.000000053 0.000000043
15 14 0 -375.0563743481 0.0000000000 0.000000035 0.000000010
16 15 0 -375.0563743481 0.0000000000 0.000000000 0.000000004
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 6.5 SECONDS ( 0.4 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0563743481 AFTER 16 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-20.0995 -20.0995 -20.0994 -20.0994 -10.9407
A A A A A
1 C 1 S 0.000000 0.000000 -0.000007 0.000002 0.704104
2 C 1 S 0.000010 -0.000011 0.000486 0.000514 0.018282
3 C 1 X -0.000001 0.000002 -0.000053 -0.000102 -0.000198
4 C 1 Y -0.000154 0.000142 0.000003 0.000003 0.000000
5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 1 S -0.000006 0.000007 -0.000193 -0.000481 -0.001345
7 C 1 X 0.000008 -0.000009 0.000503 0.000269 -0.001547
8 C 1 Y -0.000008 -0.000165 -0.000002 -0.000002 0.000000
9 C 1 Z 0.000000 0.000000 -0.000001 -0.000001 0.000002
10 C 1 XX -0.000003 0.000004 -0.000130 -0.000181 -0.001286
11 C 1 YY -0.000008 0.000009 -0.000434 -0.000392 -0.000760
12 C 1 ZZ -0.000001 0.000001 -0.000049 -0.000054 -0.001801
13 C 1 XY -0.000299 0.000149 0.000005 0.000004 0.000000
14 C 1 XZ 0.000000 0.000000 0.000001 0.000001 -0.000002
15 C 1 YZ 0.000001 -0.000001 -0.000001 -0.000001 0.000002
16 C 2 S 0.000000 0.000000 0.000008 0.000001 0.703966
17 C 2 S 0.000000 0.000000 -0.000446 0.000549 0.018278
18 C 2 X 0.000000 -0.000001 -0.000046 0.000105 0.000198
19 C 2 Y 0.000148 0.000149 0.000000 0.000000 0.000000
20 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000001
21 C 2 S -0.000003 0.000003 0.000157 -0.000494 -0.001343
22 C 2 X 0.000002 -0.000003 0.000482 -0.000306 0.001546
23 C 2 Y 0.000015 -0.000164 -0.000002 -0.000002 0.000000
24 C 2 Z 0.000000 0.000000 0.000001 0.000000 0.000000
25 C 2 XX 0.000000 0.000001 0.000116 -0.000190 -0.001286
26 C 2 YY 0.000001 -0.000001 0.000403 -0.000423 -0.000760
27 C 2 ZZ 0.000000 0.000000 0.000045 -0.000058 -0.001801
28 C 2 XY -0.000292 -0.000162 0.000001 0.000001 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 -0.000001 0.000001 -0.000002
31 O 3 S 0.517963 -0.497496 0.504011 0.468612 -0.000163
32 O 3 S 0.010975 -0.010522 0.010573 0.009876 0.000207
33 O 3 X 0.000320 -0.000306 0.000315 0.000310 -0.000012
34 O 3 Y 0.000579 -0.000536 0.000506 0.000469 0.000158
35 O 3 Z -0.000001 0.000001 -0.000001 -0.000001 0.000000
36 O 3 S 0.001939 -0.001960 0.002390 0.002047 -0.000994
37 O 3 X -0.000113 0.000097 -0.000006 -0.000064 0.000011
38 O 3 Y -0.000122 0.000114 0.000009 -0.000005 -0.001035
39 O 3 Z 0.000001 0.000000 0.000000 0.000000 0.000002
40 O 3 XX -0.002026 0.001937 -0.001961 -0.001814 0.000084
41 O 3 YY -0.001917 0.001883 -0.002005 -0.001819 -0.000207
42 O 3 ZZ -0.002066 0.001978 -0.002110 -0.001911 0.000083
43 O 3 XY -0.000015 0.000018 0.000042 0.000032 -0.000074
44 O 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000001
45 O 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000001
46 O 4 S -0.486802 -0.507736 -0.479364 0.514635 -0.000163
47 O 4 S -0.010316 -0.010742 -0.010055 0.010843 0.000207
48 O 4 X 0.000301 0.000312 0.000298 -0.000339 0.000012
49 O 4 Y -0.000546 -0.000548 -0.000482 0.000516 0.000158
50 O 4 Z 0.000001 0.000001 0.000001 -0.000001 0.000000
51 O 4 S -0.001813 -0.001986 -0.002277 0.002256 -0.000993
52 O 4 X -0.000107 -0.000102 -0.000003 0.000067 -0.000011
53 O 4 Y 0.000116 0.000119 -0.000006 -0.000006 -0.001035
54 O 4 Z 0.000000 0.000000 0.000000 0.000000 0.000001
55 O 4 XX 0.001905 0.001977 0.001866 -0.001993 0.000084
56 O 4 YY 0.001798 0.001918 0.001908 -0.002000 -0.000207
57 O 4 ZZ 0.001941 0.002016 0.002008 -0.002102 0.000083
58 O 4 XY -0.000015 -0.000020 0.000039 -0.000035 0.000074
59 O 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
60 O 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
61 O 5 S -0.498282 0.474729 0.526973 0.487913 -0.000163
62 O 5 S -0.010561 0.010044 0.011059 0.010285 0.000207
63 O 5 X -0.000308 0.000291 0.000329 0.000322 -0.000012
64 O 5 Y 0.000559 -0.000513 -0.000531 -0.000490 -0.000158
65 O 5 Z 0.000003 -0.000002 -0.000003 -0.000002 -0.000001
66 O 5 S -0.001849 0.001856 0.002478 0.002121 -0.000993
67 O 5 X 0.000111 -0.000096 -0.000011 -0.000068 0.000011
68 O 5 Y -0.000122 0.000114 -0.000003 0.000009 0.001035
69 O 5 Z -0.000001 0.000001 0.000000 0.000000 0.000005
70 O 5 XX 0.001949 -0.001849 -0.002051 -0.001889 0.000084
71 O 5 YY 0.001840 -0.001794 -0.002091 -0.001892 -0.000207
72 O 5 ZZ 0.001985 -0.001883 -0.002201 -0.001988 0.000083
73 O 5 XY -0.000017 0.000020 -0.000041 -0.000031 0.000074
74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000001
75 O 5 YZ 0.000000 0.000000 0.000000 0.000000 -0.000002
76 O 6 S 0.485688 0.508694 -0.477332 0.516627 -0.000163
77 O 6 S 0.010294 0.010761 -0.010012 0.010885 0.000207
78 O 6 X -0.000301 -0.000312 0.000297 -0.000340 0.000012
79 O 6 Y -0.000545 -0.000549 0.000480 -0.000518 -0.000158
80 O 6 Z 0.000001 0.000001 0.000000 0.000001 0.000000
81 O 6 S 0.001804 0.001995 -0.002267 0.002265 -0.000993
82 O 6 X 0.000108 0.000101 -0.000003 0.000067 -0.000011
83 O 6 Y 0.000117 0.000119 0.000007 0.000007 0.001035
84 O 6 Z 0.000000 0.000000 0.000000 0.000000 -0.000001
85 O 6 XX -0.001900 -0.001981 0.001858 -0.002001 0.000084
86 O 6 YY -0.001793 -0.001922 0.001899 -0.002008 -0.000207
87 O 6 ZZ -0.001936 -0.002021 0.002000 -0.002110 0.000083
88 O 6 XY -0.000015 -0.000020 -0.000039 0.000035 -0.000074
89 O 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
90 O 6 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
6 7 8 9 10
-10.9401 -0.9823 -0.9444 -0.8618 -0.8383
A A A A A
1 C 1 S -0.704314 -0.099705 -0.083232 0.000002 -0.000001
2 C 1 S -0.018495 0.194825 0.156215 -0.000003 0.000002
3 C 1 X 0.000129 -0.036897 -0.096991 0.000001 -0.000001
4 C 1 Y 0.000000 -0.000004 -0.000005 -0.172586 0.162784
5 C 1 Z -0.000002 0.000295 0.000279 -0.000213 0.000247
6 C 1 S 0.008848 0.059578 0.070439 -0.000002 0.000002
7 C 1 X 0.006306 0.012044 0.031884 -0.000001 0.000000
8 C 1 Y 0.000000 0.000000 0.000001 0.002213 -0.033495
9 C 1 Z 0.000002 -0.000064 -0.000057 0.000024 -0.000005
10 C 1 XX 0.000212 0.002821 -0.011591 0.000000 0.000000
11 C 1 YY 0.000159 0.015464 0.018057 0.000000 0.000000
12 C 1 ZZ 0.001397 -0.014231 -0.013645 0.000000 0.000000
13 C 1 XY 0.000000 0.000001 0.000001 0.021938 -0.026784
14 C 1 XZ 0.000002 -0.000030 -0.000045 0.000035 -0.000028
15 C 1 YZ -0.000002 0.000049 0.000050 -0.000094 0.000089
16 C 2 S 0.704452 -0.099708 0.083229 0.000000 0.000000
17 C 2 S 0.018498 0.194830 -0.156210 0.000001 0.000000
18 C 2 X 0.000129 0.036901 -0.096990 0.000001 -0.000001
19 C 2 Y 0.000000 0.000000 -0.000001 -0.172596 -0.162775
20 C 2 Z 0.000000 0.000020 -0.000067 0.000213 0.000247
21 C 2 S -0.008848 0.059581 -0.070437 0.000001 0.000000
22 C 2 X 0.006306 -0.012046 0.031884 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 -0.000001 0.002218 0.033496
24 C 2 Z 0.000009 0.000024 0.000088 -0.000024 -0.000005
25 C 2 XX -0.000212 0.002821 0.011591 0.000000 0.000000
26 C 2 YY -0.000160 0.015465 -0.018057 0.000000 0.000000
27 C 2 ZZ -0.001398 -0.014232 0.013645 0.000000 0.000000
28 C 2 XY 0.000000 0.000000 0.000000 -0.021939 -0.026783
29 C 2 XZ 0.000001 0.000016 -0.000002 0.000035 0.000028
30 C 2 YZ -0.000002 -0.000049 0.000050 -0.000015 -0.000020
31 O 3 S 0.000087 -0.089656 -0.097357 -0.106545 0.110188
32 O 3 S -0.000623 0.199354 0.211596 0.229390 -0.235969
33 O 3 X -0.000056 0.031704 0.024328 0.034753 -0.028658
34 O 3 Y -0.000164 0.058410 0.061377 0.036566 -0.036360
35 O 3 Z 0.000000 -0.000014 -0.000019 -0.000059 0.000067
36 O 3 S 0.002390 0.174994 0.208985 0.243639 -0.270434
37 O 3 X -0.000006 0.008231 0.007104 0.016906 -0.014823
38 O 3 Y 0.001580 0.021121 0.028042 0.014089 -0.017896
39 O 3 Z -0.000002 -0.000002 -0.000011 -0.000049 0.000068
40 O 3 XX -0.000221 0.002175 -0.000656 0.001534 0.000364
41 O 3 YY 0.000156 0.008255 0.008065 0.002110 -0.001332
42 O 3 ZZ -0.000498 0.001418 -0.001150 -0.002119 0.002133
43 O 3 XY 0.000142 0.005748 0.005818 0.004912 -0.004850
44 O 3 XZ 0.000000 0.000002 0.000002 -0.000009 0.000013
45 O 3 YZ -0.000001 -0.000008 -0.000013 -0.000012 0.000013
46 O 4 S -0.000087 -0.089657 0.097351 -0.106554 -0.110184
47 O 4 S 0.000623 0.199356 -0.211583 0.229410 0.235960
48 O 4 X -0.000056 -0.031704 0.024326 -0.034756 -0.028657
49 O 4 Y 0.000164 0.058411 -0.061374 0.036570 0.036359
50 O 4 Z 0.000000 -0.000105 0.000107 -0.000084 -0.000068
51 O 4 S -0.002390 0.174995 -0.208973 0.243663 0.270424
52 O 4 X -0.000006 -0.008231 0.007103 -0.016907 -0.014823
53 O 4 Y -0.001580 0.021122 -0.028041 0.014091 0.017896
54 O 4 Z 0.000001 -0.000042 0.000031 -0.000033 -0.000041
55 O 4 XX 0.000221 0.002175 0.000656 0.001533 -0.000364
56 O 4 YY -0.000156 0.008255 -0.008065 0.002111 0.001332
57 O 4 ZZ 0.000498 0.001418 0.001150 -0.002119 -0.002132
58 O 4 XY 0.000142 -0.005748 0.005818 -0.004912 -0.004850
59 O 4 XZ -0.000001 0.000008 -0.000008 0.000010 0.000007
60 O 4 YZ 0.000001 -0.000016 0.000016 -0.000010 -0.000010
61 O 5 S 0.000087 -0.089653 -0.097352 0.106549 -0.110192
62 O 5 S -0.000623 0.199346 0.211585 -0.229400 0.235977
63 O 5 X -0.000056 0.031703 0.024326 -0.034754 0.028659
64 O 5 Y 0.000164 -0.058408 -0.061374 0.036568 -0.036361
65 O 5 Z 0.000001 -0.000173 -0.000181 0.000168 -0.000148
66 O 5 S 0.002390 0.174986 0.208972 -0.243650 0.270441
67 O 5 X -0.000006 0.008230 0.007103 -0.016906 0.014823
68 O 5 Y -0.001580 -0.021121 -0.028041 0.014090 -0.017897
69 O 5 Z -0.000007 -0.000053 -0.000079 0.000077 -0.000120
70 O 5 XX -0.000221 0.002175 -0.000656 -0.001533 -0.000364
71 O 5 YY 0.000156 0.008254 0.008065 -0.002111 0.001332
72 O 5 ZZ -0.000498 0.001418 -0.001150 0.002119 -0.002132
73 O 5 XY -0.000142 -0.005748 -0.005818 0.004912 -0.004850
74 O 5 XZ 0.000000 -0.000013 -0.000011 0.000022 -0.000022
75 O 5 YZ 0.000004 0.000031 0.000041 -0.000026 0.000025
76 O 6 S -0.000087 -0.089658 0.097353 0.106552 0.110184
77 O 6 S 0.000623 0.199357 -0.211586 -0.229406 -0.235960
78 O 6 X -0.000056 -0.031704 0.024327 0.034756 0.028657
79 O 6 Y -0.000164 -0.058411 0.061374 0.036569 0.036359
80 O 6 Z 0.000000 0.000055 -0.000054 -0.000026 -0.000013
81 O 6 S -0.002390 0.174996 -0.208974 -0.243659 -0.270424
82 O 6 X -0.000006 -0.008231 0.007103 0.016907 0.014823
83 O 6 Y 0.001580 -0.021122 0.028041 0.014091 0.017896
84 O 6 Z -0.000003 0.000009 -0.000037 0.000004 -0.000011
85 O 6 XX 0.000221 0.002175 0.000656 -0.001533 0.000364
86 O 6 YY -0.000156 0.008255 -0.008065 -0.002110 -0.001332
87 O 6 ZZ 0.000498 0.001418 0.001150 0.002119 0.002132
88 O 6 XY -0.000142 0.005748 -0.005818 -0.004912 -0.004850
89 O 6 XZ 0.000000 -0.000007 0.000005 0.000003 0.000002
90 O 6 YZ 0.000001 -0.000006 0.000012 0.000004 0.000003
11 12 13 14 15
-0.4705 -0.2742 -0.2449 -0.2146 -0.1867
A A A A A
1 C 1 S 0.104284 -0.086710 -0.037633 -0.000001 0.000150
2 C 1 S -0.231431 0.191288 0.094223 0.000003 -0.000264
3 C 1 X -0.256988 -0.115376 -0.234798 -0.000003 0.000135
4 C 1 Y 0.000000 -0.000003 -0.000004 0.254122 0.000760
5 C 1 Z 0.000012 0.000119 0.000224 0.000165 0.238509
6 C 1 S -0.166777 0.146293 0.004943 0.000003 -0.000557
7 C 1 X -0.065842 0.048820 -0.042788 0.000000 0.000233
8 C 1 Y 0.000001 0.000003 0.000001 0.038858 -0.000366
9 C 1 Z 0.000063 -0.000159 -0.000063 -0.000066 0.138839
10 C 1 XX -0.019422 -0.007975 -0.001433 0.000000 -0.000040
11 C 1 YY 0.012896 0.001469 -0.000276 0.000000 -0.000036
12 C 1 ZZ 0.005983 -0.008322 -0.004148 0.000000 0.000095
13 C 1 XY 0.000000 0.000000 0.000000 -0.002945 -0.000045
14 C 1 XZ -0.000040 -0.000018 -0.000038 -0.000006 -0.003940
15 C 1 YZ 0.000004 0.000013 0.000010 0.000052 0.000000
16 C 2 S 0.104284 0.086711 -0.037632 0.000000 -0.000020
17 C 2 S -0.231431 -0.191290 0.094220 0.000000 0.000060
18 C 2 X 0.256988 -0.115378 0.234797 0.000000 -0.000348
19 C 2 Y 0.000000 -0.000001 -0.000001 0.254126 -0.000760
20 C 2 Z 0.000352 -0.000123 0.000315 -0.000165 0.238511
21 C 2 S -0.166776 -0.146292 0.004943 -0.000002 -0.000071
22 C 2 X 0.065842 0.048821 0.042785 0.000000 -0.000097
23 C 2 Y -0.000001 -0.000002 -0.000001 0.038852 0.000366
24 C 2 Z 0.000137 0.000104 0.000145 0.000066 0.138841
25 C 2 XX -0.019422 0.007975 -0.001433 0.000000 -0.000013
26 C 2 YY 0.012896 -0.001468 -0.000276 0.000000 0.000010
27 C 2 ZZ 0.005983 0.008322 -0.004148 0.000000 0.000004
28 C 2 XY 0.000000 0.000000 0.000000 0.002945 -0.000045
29 C 2 XZ -0.000058 0.000000 -0.000013 -0.000006 0.003941
30 C 2 YZ -0.000004 0.000013 -0.000010 -0.000004 0.000000
31 O 3 S -0.055160 0.055012 0.038577 -0.040527 -0.000138
32 O 3 S 0.117633 -0.122047 -0.078198 0.085574 0.000345
33 O 3 X -0.089271 0.076383 -0.026533 -0.193838 -0.000383
34 O 3 Y -0.026536 0.218096 0.241382 -0.157151 -0.000585
35 O 3 Z 0.000035 -0.000126 0.000008 0.000183 0.221053
36 O 3 S 0.178750 -0.197309 -0.160890 0.177147 0.000415
37 O 3 X -0.043975 0.048617 -0.024379 -0.133550 -0.000319
38 O 3 Y -0.018482 0.148629 0.161196 -0.102157 -0.000411
39 O 3 Z 0.000006 -0.000059 0.000014 0.000126 0.156036
40 O 3 XX -0.005932 -0.001233 -0.003862 -0.008613 0.000015
41 O 3 YY -0.002060 0.015327 0.019381 -0.008461 -0.000009
42 O 3 ZZ -0.001506 -0.003167 0.000820 0.001903 -0.000013
43 O 3 XY -0.006235 0.009127 0.004549 -0.012453 -0.000027
44 O 3 XZ 0.000004 -0.000002 0.000003 0.000024 0.008799
45 O 3 YZ 0.000001 -0.000030 -0.000025 0.000023 0.014209
46 O 4 S -0.055159 -0.055012 0.038576 -0.040528 0.000140
47 O 4 S 0.117632 0.122046 -0.078196 0.085578 -0.000323
48 O 4 X 0.089271 0.076380 0.026535 0.193839 -0.001066
49 O 4 Y -0.026535 -0.218095 0.241376 -0.157159 0.000904
50 O 4 Z 0.000143 0.000350 -0.000206 0.000541 0.221050
51 O 4 S 0.178748 0.197307 -0.160886 0.177151 -0.000456
52 O 4 X 0.043975 0.048615 0.024381 0.133551 -0.000791
53 O 4 Y -0.018481 -0.148629 0.161192 -0.102163 0.000642
54 O 4 Z 0.000056 0.000222 -0.000142 0.000364 0.156034
55 O 4 XX -0.005932 0.001233 -0.003862 -0.008613 0.000041
56 O 4 YY -0.002060 -0.015327 0.019381 -0.008461 0.000050
57 O 4 ZZ -0.001506 0.003167 0.000820 0.001903 -0.000058
58 O 4 XY 0.006235 0.009127 -0.004549 0.012453 -0.000080
59 O 4 XZ -0.000011 -0.000012 -0.000003 -0.000032 -0.008799
60 O 4 YZ 0.000007 0.000032 -0.000027 0.000034 0.014208
61 O 5 S -0.055160 0.055011 0.038576 0.040529 0.000159
62 O 5 S 0.117633 -0.122043 -0.078195 -0.085578 -0.000344
63 O 5 X -0.089270 0.076378 -0.026537 0.193833 0.001266
64 O 5 Y 0.026536 -0.218088 -0.241372 -0.157159 -0.001498
65 O 5 Z 0.000109 -0.000751 -0.000615 -0.000916 0.221042
66 O 5 S 0.178749 -0.197307 -0.160885 -0.177154 -0.000573
67 O 5 X -0.043975 0.048613 -0.024382 0.133547 0.000909
68 O 5 Y 0.018482 -0.148624 -0.161189 -0.102163 -0.001054
69 O 5 Z 0.000048 -0.000510 -0.000392 -0.000601 0.156027
70 O 5 XX -0.005932 -0.001233 -0.003862 0.008613 0.000056
71 O 5 YY -0.002060 0.015327 0.019381 0.008462 0.000108
72 O 5 ZZ -0.001506 -0.003167 0.000821 -0.001902 -0.000112
73 O 5 XY 0.006235 -0.009127 -0.004548 -0.012453 -0.000106
74 O 5 XZ 0.000019 -0.000032 -0.000007 -0.000067 0.008799
75 O 5 YZ -0.000004 0.000087 0.000080 0.000072 -0.014207
76 O 6 S -0.055159 -0.055012 0.038575 0.040528 -0.000157
77 O 6 S 0.117633 0.122047 -0.078195 -0.085578 0.000365
78 O 6 X 0.089271 0.076381 0.026537 -0.193839 0.000583
79 O 6 Y 0.026536 0.218096 -0.241375 -0.157159 0.001179
80 O 6 Z 0.000069 -0.000276 0.000416 0.000192 0.221052
81 O 6 S 0.178750 0.197312 -0.160883 -0.177150 0.000532
82 O 6 X 0.043975 0.048616 0.024382 -0.133551 0.000437
83 O 6 Y 0.018481 0.148629 -0.161191 -0.102163 0.000823
84 O 6 Z 0.000014 -0.000229 0.000264 0.000111 0.156035
85 O 6 XX -0.005932 0.001233 -0.003863 0.008613 0.000000
86 O 6 YY -0.002060 -0.015328 0.019381 0.008461 -0.000067
87 O 6 ZZ -0.001506 0.003167 0.000820 -0.001903 0.000041
88 O 6 XY -0.006235 -0.009127 0.004548 0.012453 -0.000052
89 O 6 XZ 0.000003 0.000017 -0.000012 -0.000012 -0.008799
90 O 6 YZ -0.000005 0.000025 -0.000027 -0.000015 -0.014208
16 17 18 19 20
-0.1698 -0.1177 -0.0771 -0.0232 0.0031
A A A A A
1 C 1 S -0.000001 0.000164 -0.031880 0.000000 -0.000021
2 C 1 S 0.000003 -0.000332 0.062640 0.000000 -0.000005
3 C 1 X -0.000002 0.000092 0.070758 0.000002 0.000044
4 C 1 Y 0.259059 -0.000061 0.000003 -0.065734 0.000050
5 C 1 Z -0.000611 0.202579 0.000311 0.000017 -0.000001
6 C 1 S 0.000006 -0.000498 0.150175 0.000001 0.000569
7 C 1 X -0.000003 0.000181 0.170105 0.000003 0.000249
8 C 1 Y -0.067764 -0.000114 -0.000003 0.059961 0.002785
9 C 1 Z -0.000583 0.148313 0.000215 0.000169 0.000001
10 C 1 XX 0.000001 0.000026 -0.030060 0.000000 -0.000013
11 C 1 YY 0.000000 -0.000101 0.026203 0.000000 0.000098
12 C 1 ZZ 0.000000 0.000085 -0.002313 0.000000 -0.000086
13 C 1 XY -0.019448 -0.000012 -0.000001 0.027694 -0.000122
14 C 1 XZ 0.000014 -0.018331 0.000025 0.000024 0.000000
15 C 1 YZ 0.000039 -0.000001 0.000068 0.000037 -0.035911
16 C 2 S 0.000000 -0.000012 0.031881 0.000000 0.000020
17 C 2 S 0.000000 -0.000007 -0.062641 0.000000 0.000006
18 C 2 X 0.000001 0.000073 0.070757 -0.000001 0.000038
19 C 2 Y -0.259055 -0.000061 0.000000 -0.065733 -0.000126
20 C 2 Z -0.000611 -0.202576 -0.000199 -0.000017 0.000000
21 C 2 S 0.000001 0.000010 -0.150174 0.000000 -0.000564
22 C 2 X 0.000000 0.000143 0.170106 0.000002 0.000249
23 C 2 Y 0.067767 -0.000114 0.000001 0.059970 -0.001996
24 C 2 Z -0.000583 -0.148310 0.000067 -0.000169 0.000001
25 C 2 XX 0.000000 0.000003 0.030060 0.000000 0.000014
26 C 2 YY 0.000000 0.000007 -0.026203 0.000000 -0.000099
27 C 2 ZZ 0.000000 -0.000026 0.002313 0.000000 0.000086
28 C 2 XY -0.019448 0.000012 0.000000 -0.027694 -0.000044
29 C 2 XZ -0.000014 -0.018331 -0.000001 0.000024 0.000000
30 C 2 YZ -0.000016 0.000000 0.000068 -0.000013 -0.035915
31 O 3 S -0.030271 -0.000031 -0.002390 -0.003273 -0.000080
32 O 3 S 0.071509 0.000098 0.002604 0.007782 -0.000088
33 O 3 X -0.184294 -0.000133 0.284728 -0.200449 0.001051
34 O 3 Y -0.196401 0.000110 -0.109339 0.248872 -0.000156
35 O 3 Z -0.000570 0.255090 -0.000143 -0.000076 0.301127
36 O 3 S 0.089603 0.000089 0.032022 0.028928 0.001852
37 O 3 X -0.140973 -0.000134 0.211310 -0.157742 0.001288
38 O 3 Y -0.143470 0.000072 -0.063628 0.207546 0.000223
39 O 3 Z -0.000344 0.187711 -0.000178 -0.000152 0.274767
40 O 3 XX -0.003622 0.000021 0.005393 -0.009413 -0.000033
41 O 3 YY -0.006637 0.000016 -0.005041 0.013256 -0.000096
42 O 3 ZZ 0.004237 -0.000029 -0.000853 -0.000401 -0.000126
43 O 3 XY -0.013276 0.000001 0.009129 0.000181 0.000067
44 O 3 XZ 0.000000 0.008063 -0.000015 0.000007 0.009642
45 O 3 YZ -0.000020 0.015065 0.000010 -0.000028 0.013015
46 O 4 S 0.030271 -0.000021 0.002390 -0.003273 0.000033
47 O 4 S -0.071510 0.000053 -0.002603 0.007781 0.000084
48 O 4 X -0.184285 0.000064 0.284727 0.200455 0.000675
49 O 4 Y 0.196400 -0.000686 0.109331 0.248875 0.001172
50 O 4 Z -0.001394 -0.255082 -0.000319 -0.000332 0.301154
51 O 4 S -0.089602 0.000094 -0.032022 0.028932 -0.001145
52 O 4 X -0.140967 0.000042 0.211310 0.157745 0.000663
53 O 4 Y 0.143470 -0.000517 0.063621 0.207549 0.000761
54 O 4 Z -0.001018 -0.187706 -0.000278 -0.000286 0.274793
55 O 4 XX 0.003622 -0.000003 -0.005393 -0.009413 0.000035
56 O 4 YY 0.006637 -0.000049 0.005041 0.013256 0.000117
57 O 4 ZZ -0.004237 0.000051 0.000853 -0.000401 -0.000009
58 O 4 XY -0.013276 0.000026 0.009129 -0.000181 0.000004
59 O 4 XZ 0.000060 0.008063 0.000000 -0.000003 -0.009643
60 O 4 YZ -0.000090 -0.015065 -0.000027 -0.000032 0.013016
61 O 5 S 0.030273 0.000002 -0.002390 0.003273 0.000075
62 O 5 S -0.071511 0.000051 0.002602 -0.007781 0.000193
63 O 5 X 0.184285 -0.000025 0.284726 0.200453 -0.000771
64 O 5 Y -0.196402 -0.001311 0.109326 0.248873 0.000819
65 O 5 Z -0.001914 0.255079 0.000390 0.001085 -0.301131
66 O 5 S -0.089610 -0.000176 0.032023 -0.028925 -0.002087
67 O 5 X 0.140966 -0.000089 0.211310 0.157745 -0.001238
68 O 5 Y -0.143470 -0.000944 0.063618 0.207546 0.001136
69 O 5 Z -0.001499 0.187704 0.000244 0.000970 -0.274768
70 O 5 XX 0.003622 0.000023 0.005393 0.009413 0.000060
71 O 5 YY 0.006637 0.000117 -0.005040 -0.013256 0.000062
72 O 5 ZZ -0.004236 -0.000091 -0.000853 0.000400 0.000225
73 O 5 XY -0.013275 -0.000042 -0.009130 0.000181 0.000096
74 O 5 XZ -0.000111 0.008063 -0.000019 -0.000001 -0.009642
75 O 5 YZ 0.000140 -0.015064 -0.000031 -0.000090 0.013015
76 O 6 S -0.030271 0.000012 0.002390 0.003273 -0.000028
77 O 6 S 0.071509 0.000006 -0.002603 -0.007781 -0.000190
78 O 6 X 0.184287 -0.000044 0.284728 -0.200448 -0.000383
79 O 6 Y 0.196400 -0.000515 -0.109334 0.248873 0.000196
80 O 6 Z -0.001090 -0.255083 0.000214 -0.000677 -0.301153
81 O 6 S 0.089602 -0.000170 -0.032024 -0.028934 0.001377
82 O 6 X 0.140969 -0.000003 0.211311 -0.157739 -0.000602
83 O 6 Y 0.143469 -0.000355 -0.063623 0.207548 -0.000152
84 O 6 Z -0.000826 -0.187707 0.000144 -0.000533 -0.274790
85 O 6 XX -0.003622 -0.000001 -0.005393 0.009413 -0.000062
86 O 6 YY -0.006637 0.000052 0.005041 -0.013256 -0.000083
87 O 6 ZZ 0.004237 -0.000011 0.000853 0.000401 -0.000090
88 O 6 XY -0.013276 0.000014 -0.009129 -0.000181 0.000032
89 O 6 XZ 0.000051 0.008063 0.000005 0.000009 0.009643
90 O 6 YZ 0.000070 0.015065 0.000005 0.000030 0.013016
21 22 23 24 25
0.0032 0.0143 0.0175 0.5340 0.7479
A A A A A
1 C 1 S -0.022212 -0.000091 0.000000 0.000283 -0.001092
2 C 1 S 0.049188 0.000238 -0.000001 -0.000073 -0.000891
3 C 1 X 0.228187 0.000939 -0.000004 0.000217 -0.000869
4 C 1 Y -0.000001 -0.000151 -0.024123 -0.000366 0.000935
5 C 1 Z -0.000344 -0.000003 -0.000105 0.297256 -0.428008
6 C 1 S 0.218842 0.000708 -0.000002 -0.003467 0.025822
7 C 1 X 0.013344 0.000091 0.000001 -0.001078 -0.009435
8 C 1 Y -0.000010 0.001608 0.035695 0.001446 0.002877
9 C 1 Z 0.000056 0.000000 0.000046 0.403414 -0.734744
10 C 1 XX 0.041072 0.000177 -0.000001 0.000117 -0.000438
11 C 1 YY -0.037812 -0.000072 0.000001 0.000084 0.000016
12 C 1 ZZ 0.003647 -0.000065 0.000000 -0.000057 0.000204
13 C 1 XY 0.000000 0.000080 0.025503 -0.000014 0.000119
14 C 1 XZ -0.000031 0.000000 0.000048 0.036402 0.008578
15 C 1 YZ 0.000077 -0.032534 0.000077 0.000000 -0.000001
16 C 2 S -0.022212 -0.000091 0.000000 -0.000243 0.000419
17 C 2 S 0.049188 0.000238 -0.000001 0.000576 -0.001966
18 C 2 X -0.228186 -0.000939 0.000004 -0.001317 0.002176
19 C 2 Y 0.000000 0.000156 0.024122 0.000366 0.000935
20 C 2 Z -0.000203 -0.000001 -0.000105 0.297248 0.428028
21 C 2 S 0.218839 0.000708 -0.000004 0.002179 0.001395
22 C 2 X -0.013341 -0.000091 0.000001 -0.001778 0.002130
23 C 2 Y 0.000007 -0.001249 -0.035696 -0.001446 0.002877
24 C 2 Z -0.000185 0.000000 0.000046 0.403399 0.734798
25 C 2 XX 0.041072 0.000177 -0.000001 0.000137 -0.000240
26 C 2 YY -0.037812 -0.000072 0.000000 -0.000031 -0.000078
27 C 2 ZZ 0.003647 -0.000065 0.000000 -0.000043 -0.000075
28 C 2 XY 0.000000 0.000085 0.025503 -0.000014 -0.000119
29 C 2 XZ 0.000101 0.000000 -0.000048 -0.036402 0.008576
30 C 2 YZ -0.000077 0.032531 -0.000226 0.000000 -0.000001
31 O 3 S 0.002556 -0.000046 -0.000973 -0.000075 0.000572
32 O 3 S 0.001588 0.000004 -0.000433 0.000052 -0.000416
33 O 3 X -0.287533 -0.002069 -0.247195 -0.000132 0.000260
34 O 3 Y 0.011704 0.001661 0.228993 0.000275 -0.001227
35 O 3 Z -0.000764 0.308044 -0.000698 -0.217203 0.195309
36 O 3 S -0.053393 0.000896 0.019353 0.001215 -0.009799
37 O 3 X -0.258105 -0.001489 -0.195622 0.000267 -0.000237
38 O 3 Y -0.004309 0.001477 0.186101 0.000481 -0.006069
39 O 3 Z -0.000690 0.273574 -0.000647 -0.299443 0.325238
40 O 3 XX -0.002647 -0.000068 -0.009414 0.000005 0.000204
41 O 3 YY -0.000321 0.000030 0.009204 -0.000036 -0.000160
42 O 3 ZZ 0.004317 -0.000072 -0.001601 -0.000048 0.000482
43 O 3 XY -0.008778 -0.000020 -0.004481 0.000045 -0.000154
44 O 3 XZ -0.000018 0.008279 0.000006 0.004409 -0.006055
45 O 3 YZ -0.000042 0.013407 -0.000056 0.000289 -0.014583
46 O 4 S 0.002556 0.000028 0.000973 0.000073 -0.000092
47 O 4 S 0.001588 0.000053 0.000433 -0.000062 0.000340
48 O 4 X 0.287531 0.000362 -0.247207 0.000683 -0.000693
49 O 4 Y 0.011706 -0.001330 -0.228994 -0.000412 -0.000021
50 O 4 Z 0.001753 -0.308012 0.002239 -0.217196 -0.195321
51 O 4 S -0.053382 -0.000852 -0.019352 -0.001252 0.000221
52 O 4 X 0.258100 0.000542 -0.195633 0.001224 -0.001338
53 O 4 Y -0.004306 -0.001258 -0.186101 -0.000651 -0.000687
54 O 4 Z 0.001623 -0.273546 0.002010 -0.299431 -0.325253
55 O 4 XX -0.002647 0.000039 0.009414 0.000030 0.000008
56 O 4 YY -0.000322 -0.000048 -0.009204 0.000010 0.000105
57 O 4 ZZ 0.004316 0.000080 0.001601 0.000020 0.000013
58 O 4 XY 0.008777 0.000049 -0.004482 0.000017 0.000011
59 O 4 XZ -0.000060 0.008278 -0.000050 -0.004409 -0.006056
60 O 4 YZ 0.000085 -0.013406 0.000103 0.000289 0.014583
61 O 5 S 0.002556 0.000067 0.000973 0.000029 0.000797
62 O 5 S 0.001588 -0.000057 0.000434 0.000165 -0.000809
63 O 5 X -0.287534 -0.000286 0.247210 -0.000467 -0.000609
64 O 5 Y -0.011710 0.002351 0.228995 0.000368 0.000892
65 O 5 Z 0.001663 -0.308041 0.001056 -0.217201 0.195313
66 O 5 S -0.053379 -0.001115 -0.019352 -0.001420 -0.012713
67 O 5 X -0.258102 -0.000566 0.195635 -0.000666 -0.002026
68 O 5 Y 0.004302 0.002140 0.186102 0.000887 0.006049
69 O 5 Z 0.001520 -0.273570 0.000943 -0.299436 0.325256
70 O 5 XX -0.002647 0.000032 0.009414 0.000093 0.000247
71 O 5 YY -0.000322 -0.000114 -0.009204 0.000064 -0.000245
72 O 5 ZZ 0.004316 0.000132 0.001601 0.000051 0.000591
73 O 5 XY 0.008777 0.000072 -0.004482 -0.000016 0.000209
74 O 5 XZ 0.000078 -0.008279 -0.000013 0.004409 -0.006054
75 O 5 YZ -0.000079 0.013407 -0.000068 -0.000289 0.014580
76 O 6 S 0.002556 -0.000007 -0.000973 -0.000031 0.000133
77 O 6 S 0.001589 -0.000106 -0.000433 -0.000176 -0.000053
78 O 6 X 0.287535 0.001993 0.247199 0.000348 0.000176
79 O 6 Y -0.011708 -0.000639 -0.228999 -0.000231 -0.000314
80 O 6 Z -0.000660 0.308019 -0.001881 -0.217198 -0.195317
81 O 6 S -0.053391 0.000633 0.019353 0.001383 -0.002693
82 O 6 X 0.258106 0.001513 0.195625 0.000290 0.000452
83 O 6 Y 0.004307 -0.000595 -0.186106 -0.000717 0.000667
84 O 6 Z -0.000574 0.273552 -0.001714 -0.299433 -0.325254
85 O 6 XX -0.002647 -0.000075 -0.009414 -0.000058 0.000050
86 O 6 YY -0.000321 -0.000037 0.009205 -0.000090 0.000021
87 O 6 ZZ 0.004317 -0.000020 -0.001601 -0.000079 0.000122
88 O 6 XY -0.008778 -0.000043 -0.004481 0.000012 -0.000066
89 O 6 XZ 0.000035 -0.008278 0.000058 -0.004409 -0.006056
90 O 6 YZ 0.000034 -0.013407 0.000091 -0.000289 -0.014583
26 27 28 29 30
0.8561 0.8611 0.8876 1.0221 1.1013
A A A A A
1 C 1 S -0.047875 -0.116572 -0.000011 -0.101584 0.000001
2 C 1 S -0.277106 0.059718 -0.000019 0.232045 -0.000011
3 C 1 X -0.234304 0.155081 -0.000010 0.311607 0.000009
4 C 1 Y -0.000024 -0.000016 0.210641 -0.000001 -0.210873
5 C 1 Z 0.003779 0.003661 0.001402 0.000000 0.002515
6 C 1 S 2.478939 2.242112 0.000351 1.930678 0.000022
7 C 1 X -1.189568 -0.803139 -0.000133 2.987787 -0.000044
8 C 1 Y -0.000138 -0.000062 1.217780 0.000011 -4.591495
9 C 1 Z 0.008640 0.008847 0.004352 0.002621 -0.005488
10 C 1 XX -0.043329 -0.015487 -0.000004 -0.022032 -0.000003
11 C 1 YY 0.008516 0.026716 0.000003 -0.031760 0.000002
12 C 1 ZZ -0.004036 0.018963 0.000000 0.032396 -0.000001
13 C 1 XY -0.000003 -0.000002 0.034818 -0.000001 0.066453
14 C 1 XZ -0.000117 -0.000042 -0.000041 -0.000056 0.000097
15 C 1 YZ 0.000049 -0.000020 -0.000067 -0.000104 -0.000204
16 C 2 S -0.048157 0.116460 0.000003 0.101583 0.000001
17 C 2 S -0.276957 -0.060363 -0.000027 -0.232058 -0.000012
18 C 2 X 0.233929 0.155622 0.000030 0.311618 0.000007
19 C 2 Y -0.000024 -0.000017 0.210635 0.000000 0.210885
20 C 2 Z -0.002919 -0.002605 -0.001401 0.001472 0.002515
21 C 2 S 2.484342 -2.236321 0.000084 -1.930599 0.000030
22 C 2 X 1.191427 -0.800345 0.000084 2.987814 -0.000035
23 C 2 Y -0.000110 -0.000108 1.217683 -0.000028 4.591537
24 C 2 Z -0.004595 -0.005089 -0.004351 0.003053 -0.005488
25 C 2 XX -0.043365 0.015388 -0.000002 0.022030 -0.000001
26 C 2 YY 0.008579 -0.026695 0.000000 0.031761 -0.000001
27 C 2 ZZ -0.003991 -0.018973 -0.000002 -0.032396 -0.000001
28 C 2 XY 0.000004 0.000002 -0.034819 0.000000 0.066450
29 C 2 XZ -0.000268 -0.000164 -0.000041 0.000148 -0.000097
30 C 2 YZ -0.000049 -0.000020 -0.000076 -0.000104 0.000182
31 O 3 S 0.062127 0.062437 -0.053690 -0.022244 0.077735
32 O 3 S -0.047753 -0.074871 0.104808 -0.002765 -0.026881
33 O 3 X 0.017495 -0.046461 0.159569 -0.162764 0.031969
34 O 3 Y -0.074309 -0.103876 0.027031 0.004726 0.047032
35 O 3 Z -0.001330 -0.001385 -0.001003 -0.000525 0.001338
36 O 3 S -1.212547 -1.050831 0.815240 0.669581 -2.458805
37 O 3 X -0.082348 -0.202260 0.430286 -0.298417 -0.779540
38 O 3 Y -0.689181 -0.600536 0.264395 0.413030 -0.704035
39 O 3 Z -0.002109 -0.002358 -0.001927 -0.000955 0.002638
40 O 3 XX 0.018481 0.017430 -0.006238 -0.011105 -0.001914
41 O 3 YY -0.016798 -0.028686 0.014171 0.014279 -0.003472
42 O 3 ZZ 0.044053 0.035930 -0.002599 -0.019539 0.042512
43 O 3 XY -0.020627 -0.010590 0.009805 0.026880 -0.031154
44 O 3 XZ 0.000157 0.000140 0.000041 -0.000114 -0.000088
45 O 3 YZ 0.000159 0.000171 0.000042 0.000070 0.000257
46 O 4 S 0.062276 -0.062285 -0.053694 0.022246 -0.077737
47 O 4 S -0.047932 0.074743 0.104818 0.002759 0.026892
48 O 4 X -0.017380 -0.046481 -0.159575 -0.162762 0.031959
49 O 4 Y -0.074558 0.103702 0.027042 -0.004727 -0.047028
50 O 4 Z 0.001169 0.000698 0.000164 -0.000328 0.000464
51 O 4 S -1.215024 1.047885 0.815290 -0.669623 2.458812
52 O 4 X 0.082831 -0.202007 -0.430298 -0.298406 -0.779554
53 O 4 Y -0.690598 0.598889 0.264445 -0.413053 0.704042
54 O 4 Z 0.002981 0.000754 0.000226 0.000063 -0.001860
55 O 4 XX 0.018523 -0.017387 -0.006238 0.011105 0.001915
56 O 4 YY -0.016867 0.028644 0.014175 -0.014281 0.003474
57 O 4 ZZ 0.044139 -0.035828 -0.002600 0.019539 -0.042509
58 O 4 XY 0.020652 -0.010540 -0.009805 0.026880 -0.031154
59 O 4 XZ -0.000027 0.000044 -0.000004 -0.000057 0.000153
60 O 4 YZ -0.000055 -0.000253 -0.000097 0.000161 0.000114
61 O 5 S 0.062116 0.062431 0.053707 -0.022244 -0.077734
62 O 5 S -0.047737 -0.074856 -0.104825 -0.002760 0.026879
63 O 5 X 0.017525 -0.046440 -0.159572 -0.162759 -0.031966
64 O 5 Y 0.074308 0.103877 0.027056 -0.004725 0.047028
65 O 5 Z -0.001267 -0.000950 0.000133 -0.000377 -0.001463
66 O 5 S -1.212362 -1.050752 -0.815562 0.669558 2.458755
67 O 5 X -0.082260 -0.202212 -0.430328 -0.298416 0.779532
68 O 5 Y 0.689130 0.600516 0.264585 -0.413020 -0.704013
69 O 5 Z -0.000234 -0.000722 0.000912 -0.002140 -0.005289
70 O 5 XX 0.018479 0.017430 0.006242 -0.011105 0.001915
71 O 5 YY -0.016796 -0.028682 -0.014177 0.014281 0.003468
72 O 5 ZZ 0.044049 0.035929 0.002609 -0.019538 -0.042513
73 O 5 XY 0.020624 0.010588 0.009809 -0.026879 -0.031154
74 O 5 XZ 0.000236 0.000138 0.000009 -0.000216 0.000066
75 O 5 YZ -0.000347 -0.000377 -0.000128 0.000025 0.000016
76 O 6 S 0.062265 -0.062293 0.053699 0.022245 0.077736
77 O 6 S -0.047911 0.074756 -0.104819 0.002760 -0.026884
78 O 6 X -0.017414 -0.046504 0.159565 -0.162762 -0.031960
79 O 6 Y 0.074555 -0.103703 0.027044 0.004726 -0.047031
80 O 6 Z 0.001105 0.001133 0.000706 -0.000180 -0.000590
81 O 6 S -1.214880 1.048021 -0.815398 -0.669589 -2.458809
82 O 6 X 0.082748 -0.202073 0.430285 -0.298419 0.779557
83 O 6 Y 0.690556 -0.598925 0.264507 0.413043 0.704032
84 O 6 Z 0.001102 0.002386 0.000789 -0.001121 -0.000791
85 O 6 XX 0.018522 -0.017388 0.006239 0.011105 -0.001914
86 O 6 YY -0.016863 0.028646 -0.014176 -0.014281 -0.003470
87 O 6 ZZ 0.044138 -0.035830 0.002604 0.019539 0.042511
88 O 6 XY -0.020650 0.010542 -0.009808 -0.026880 -0.031154
89 O 6 XZ 0.000052 0.000046 0.000055 0.000046 -0.000130
90 O 6 YZ 0.000243 0.000048 0.000073 -0.000065 -0.000127
31 32 33 34 35
1.1460 1.2575 1.2593 1.2604 1.2711
A A A A A
1 C 1 S 0.000109 -0.041627 -0.049711 0.012827 0.000007
2 C 1 S -0.003014 0.245687 0.877174 -0.198167 -0.000136
3 C 1 X 0.000618 -0.736583 -0.327432 0.111901 0.000061
4 C 1 Y 0.000225 0.000450 0.001513 0.007660 -0.669783
5 C 1 Z 0.741124 -0.041069 -0.144382 -0.699175 -0.008253
6 C 1 S -0.000097 1.123182 -0.668435 0.075835 0.000132
7 C 1 X -0.001168 1.346461 0.186375 -0.124612 -0.000116
8 C 1 Y 0.017349 -0.000490 -0.001510 -0.007457 0.720589
9 C 1 Z -0.717527 0.083101 0.285242 1.369909 0.015980
10 C 1 XX -0.000637 0.092904 0.067934 -0.019722 -0.000012
11 C 1 YY -0.000356 -0.094416 -0.034171 0.013574 0.000015
12 C 1 ZZ -0.000064 0.025813 0.091777 -0.020853 -0.000014
13 C 1 XY -0.000158 0.000096 0.000323 0.001660 -0.164910
14 C 1 XZ 0.015082 0.001122 0.002870 0.012262 -0.000001
15 C 1 YZ 0.000000 -0.000226 -0.000168 0.000047 0.000328
16 C 2 S 0.000012 0.040785 -0.051366 0.008170 0.000006
17 C 2 S -0.001153 -0.231179 0.886681 -0.171529 -0.000122
18 C 2 X -0.000080 -0.730929 0.356481 -0.030912 -0.000040
19 C 2 Y -0.000225 0.000436 0.001492 0.007665 -0.669754
20 C 2 Z 0.741114 0.041987 0.147270 0.698526 0.008252
21 C 2 S 0.001562 -1.133528 -0.623816 0.200066 0.000128
22 C 2 X -0.002764 1.343150 -0.241197 -0.031376 0.000003
23 C 2 Y -0.017349 -0.000378 -0.001406 -0.007485 0.720538
24 C 2 Z -0.717508 -0.081625 -0.287563 -1.369519 -0.015980
25 C 2 XX -0.000037 -0.091764 0.071564 -0.009654 -0.000010
26 C 2 YY -0.000125 0.093859 -0.038099 0.002225 0.000003
27 C 2 ZZ -0.000133 -0.024295 0.092826 -0.017820 -0.000012
28 C 2 XY -0.000158 -0.000093 -0.000321 -0.001661 0.164909
29 C 2 XZ -0.015083 0.000533 0.002491 0.012376 -0.000001
30 C 2 YZ -0.000001 -0.000223 0.000177 -0.000025 0.000152
31 O 3 S -0.000314 0.017720 0.022624 -0.005819 0.010918
32 O 3 S 0.000169 -0.079555 -0.033832 0.010877 0.022927
33 O 3 X -0.000182 -0.073805 -0.021692 0.009848 -0.032452
34 O 3 Y 0.000120 -0.131465 -0.183554 0.048495 -0.193453
35 O 3 Z 0.061811 -0.006895 -0.023749 -0.115897 -0.001450
36 O 3 S 0.009243 0.109932 0.026551 -0.016029 0.156361
37 O 3 X 0.003197 -0.150798 -0.103335 0.030081 0.007907
38 O 3 Y 0.003070 -0.109141 -0.117946 0.029452 -0.021900
39 O 3 Z 0.073039 -0.009828 -0.034007 -0.162508 -0.001581
40 O 3 XX 0.000132 -0.061749 -0.025556 0.008327 0.041827
41 O 3 YY 0.000024 0.086849 0.089362 -0.025231 0.077827
42 O 3 ZZ -0.000201 -0.032439 -0.015565 0.005246 -0.012635
43 O 3 XY 0.000158 0.018968 0.037091 -0.010101 0.083613
44 O 3 XZ 0.015269 -0.002219 -0.007754 -0.037256 -0.000559
45 O 3 YZ 0.044604 -0.001953 -0.006652 -0.031787 -0.000515
46 O 4 S 0.000237 -0.017351 0.023301 -0.003961 0.010917
47 O 4 S -0.000130 0.078898 -0.036880 0.002585 0.022939
48 O 4 X -0.000052 -0.073468 0.024810 -0.000771 0.032460
49 O 4 Y 0.000361 0.128640 -0.188748 0.033950 -0.193455
50 O 4 Z 0.061815 0.006752 0.024506 0.115750 0.001487
51 O 4 S -0.007831 -0.109684 0.031698 -0.000347 0.156382
52 O 4 X 0.002968 -0.149029 0.109146 -0.014073 -0.007911
53 O 4 Y -0.001936 0.107113 -0.121735 0.019839 -0.021870
54 O 4 Z 0.073052 0.009649 0.034415 0.162432 0.001784
55 O 4 XX -0.000016 0.061249 -0.027944 0.001767 0.041828
56 O 4 YY 0.000108 -0.085461 0.092915 -0.015041 0.077838
57 O 4 ZZ -0.000007 0.032170 -0.016878 0.001530 -0.012634
58 O 4 XY 0.000000 0.018455 -0.037933 0.007565 -0.083615
59 O 4 XZ -0.015268 -0.002237 -0.007760 -0.037257 -0.000275
60 O 4 YZ 0.044603 0.002129 0.006511 0.031810 0.000129
61 O 5 S 0.000240 0.017734 0.022672 -0.005569 -0.010922
62 O 5 S -0.000169 -0.079519 -0.033720 0.011443 -0.022928
63 O 5 X 0.000273 -0.073833 -0.021777 0.009418 0.032480
64 O 5 Y -0.000434 0.131713 0.184383 -0.044280 -0.193515
65 O 5 Z 0.061822 -0.006405 -0.023297 -0.116017 -0.001599
66 O 5 S -0.008051 0.110062 0.026855 -0.014595 -0.156456
67 O 5 X -0.002518 -0.150802 -0.103399 0.029718 -0.007893
68 O 5 Y 0.001990 0.109198 0.118190 -0.028204 -0.021877
69 O 5 Z 0.073067 -0.009604 -0.033671 -0.162580 -0.001961
70 O 5 XX 0.000058 -0.061699 -0.025395 0.009147 -0.041822
71 O 5 YY 0.000225 0.086933 0.089644 -0.023777 -0.077869
72 O 5 ZZ -0.000172 -0.032439 -0.015567 0.005221 0.012640
73 O 5 XY -0.000093 -0.019059 -0.037394 0.008543 0.083632
74 O 5 XZ 0.015267 -0.002295 -0.007844 -0.037236 -0.000056
75 O 5 YZ -0.044603 0.002325 0.006984 0.031700 -0.000141
76 O 6 S -0.000317 -0.017335 0.023351 -0.003711 -0.010923
77 O 6 S 0.000207 0.078931 -0.036765 0.003151 -0.022931
78 O 6 X 0.000403 -0.073450 0.024885 -0.000339 -0.032463
79 O 6 Y -0.000046 -0.128402 0.189566 -0.029733 -0.193504
80 O 6 Z 0.061820 0.007234 0.024035 0.115818 0.001561
81 O 6 S 0.009463 -0.109652 0.031906 0.001112 -0.156383
82 O 6 X -0.002747 -0.148994 0.109234 -0.013718 0.007885
83 O 6 Y -0.003125 -0.107029 0.121997 -0.018596 -0.021903
84 O 6 Z 0.073050 0.009867 0.034074 0.162491 0.001758
85 O 6 XX 0.000058 0.061294 -0.027786 0.002587 -0.041822
86 O 6 YY -0.000093 -0.085380 0.093195 -0.013586 -0.077861
87 O 6 ZZ -0.000036 0.032170 -0.016877 0.001504 0.012637
88 O 6 XY 0.000064 -0.018368 0.038231 -0.006005 -0.083625
89 O 6 XZ -0.015267 -0.002162 -0.007853 -0.037242 -0.000340
90 O 6 YZ -0.044603 -0.001762 -0.006857 -0.031759 -0.000245
36 37 38 39 40
1.3250 1.3602 1.4940 1.5081 1.5382
A A A A A
1 C 1 S -0.034089 0.000002 -0.000004 0.038848 -0.046206
2 C 1 S -0.367902 -0.000005 -0.000018 0.286089 -0.035211
3 C 1 X -0.518901 0.000028 0.000010 -0.058092 0.134053
4 C 1 Y 0.000016 0.782717 0.278920 0.000017 -0.000008
5 C 1 Z -0.000598 0.000535 0.000337 0.000596 -0.000810
6 C 1 S -0.443574 -0.000021 -0.000021 -0.468574 -1.171847
7 C 1 X 1.274312 -0.000057 -0.000029 0.100146 -0.701840
8 C 1 Y -0.000036 -1.931404 -0.040020 0.000003 0.000005
9 C 1 Z -0.000621 -0.001035 -0.000316 -0.001340 -0.000058
10 C 1 XX -0.122565 0.000000 -0.000007 0.090211 -0.064235
11 C 1 YY -0.118261 0.000006 -0.000018 0.154806 -0.225776
12 C 1 ZZ 0.045686 -0.000004 0.000008 -0.079192 0.083358
13 C 1 XY 0.000000 0.080397 -0.181809 -0.000009 0.000004
14 C 1 XZ -0.000220 0.000221 -0.000119 -0.000485 0.000780
15 C 1 YZ -0.000252 -0.000583 0.000537 0.000317 -0.000480
16 C 2 S -0.034089 0.000001 -0.000001 0.038850 0.046205
17 C 2 S -0.367893 -0.000009 -0.000015 0.286147 0.035200
18 C 2 X 0.518893 -0.000009 -0.000001 0.058084 0.134055
19 C 2 Y -0.000021 -0.782740 0.278922 0.000014 -0.000007
20 C 2 Z -0.000508 0.000535 -0.000337 -0.000017 0.000239
21 C 2 S -0.443611 0.000055 0.000068 -0.468765 1.171865
22 C 2 X -1.274312 0.000005 -0.000012 -0.100064 -0.701836
23 C 2 Y 0.000046 1.931425 -0.040025 -0.000007 0.000007
24 C 2 Z 0.000892 -0.001035 0.000316 0.000568 -0.001594
25 C 2 XX -0.122566 0.000003 -0.000003 0.090212 0.064234
26 C 2 YY -0.118265 0.000002 -0.000003 0.154816 0.225772
27 C 2 ZZ 0.045689 -0.000003 0.000002 -0.079192 -0.083359
28 C 2 XY 0.000003 0.080404 0.181809 0.000012 -0.000003
29 C 2 XZ -0.000215 -0.000221 -0.000119 0.000320 -0.000227
30 C 2 YZ 0.000252 0.000050 0.000136 -0.000317 -0.000480
31 O 3 S -0.002276 -0.011347 -0.002413 -0.016905 0.005050
32 O 3 S -0.019002 0.122758 0.274397 -0.369022 0.179778
33 O 3 X -0.243562 0.125115 -0.243535 -0.028911 -0.139844
34 O 3 Y 0.028665 0.128748 -0.245310 0.364823 -0.387434
35 O 3 Z -0.000717 0.000693 0.000419 0.000358 0.000018
36 O 3 S 0.400809 -0.809520 -0.364066 0.818267 -0.245126
37 O 3 X -0.020112 -0.085919 0.319455 -0.019800 0.378005
38 O 3 Y 0.245544 0.043943 0.485413 -0.370868 0.504034
39 O 3 Z 0.000047 -0.000164 -0.000387 0.000123 -0.000316
40 O 3 XX 0.006882 -0.027756 0.129174 -0.139296 0.080830
41 O 3 YY 0.046314 -0.019965 0.111885 -0.176467 0.141607
42 O 3 ZZ -0.004736 0.070811 0.099932 -0.168943 0.076481
43 O 3 XY 0.031358 -0.082759 0.007544 -0.019529 0.015286
44 O 3 XZ -0.000056 0.000080 -0.000020 -0.000036 0.000102
45 O 3 YZ 0.000043 0.000200 -0.000034 -0.000030 -0.000096
46 O 4 S -0.002276 0.011347 -0.002413 -0.016905 -0.005050
47 O 4 S -0.019001 -0.122752 0.274384 -0.369033 -0.179784
48 O 4 X 0.243572 0.125101 0.243525 0.028906 -0.139850
49 O 4 Y 0.028658 -0.128753 -0.245287 0.364823 0.387442
50 O 4 Z -0.000052 0.000414 0.000478 -0.000451 -0.000047
51 O 4 S 0.400844 0.809503 -0.364056 0.818292 0.245132
52 O 4 X 0.020102 -0.085921 -0.319427 0.019803 0.378012
53 O 4 Y 0.245549 -0.043945 0.485378 -0.370873 -0.504051
54 O 4 Z -0.000420 -0.000322 -0.000972 0.000299 0.000723
55 O 4 XX 0.006886 0.027760 0.129167 -0.139296 -0.080833
56 O 4 YY 0.046316 0.019964 0.111875 -0.176471 -0.141609
57 O 4 ZZ -0.004737 -0.070809 0.099927 -0.168950 -0.076483
58 O 4 XY -0.031363 -0.082759 -0.007542 0.019527 0.015286
59 O 4 XZ 0.000101 0.000290 0.000053 0.000059 -0.000080
60 O 4 YZ -0.000153 -0.000204 0.000018 0.000101 0.000008
61 O 5 S -0.002276 0.011345 0.002415 -0.016904 0.005050
62 O 5 S -0.019014 -0.122757 -0.274346 -0.369052 0.179805
63 O 5 X -0.243566 -0.125102 0.243529 -0.028880 -0.139861
64 O 5 Y -0.028660 0.128745 -0.245245 -0.364851 0.387450
65 O 5 Z -0.000918 -0.000691 -0.000744 0.000262 0.001267
66 O 5 S 0.400847 0.809512 0.363972 0.818302 -0.245173
67 O 5 X -0.020111 0.085933 -0.319422 -0.019841 0.378023
68 O 5 Y -0.245538 0.043935 0.485332 0.370922 -0.504060
69 O 5 Z -0.000517 0.000069 0.001593 0.000295 -0.001913
70 O 5 XX 0.006881 0.027757 -0.129153 -0.139310 0.080841
71 O 5 YY 0.046310 0.019955 -0.111855 -0.176478 0.141616
72 O 5 ZZ -0.004741 -0.070809 -0.099909 -0.168953 0.076491
73 O 5 XY -0.031360 -0.082754 0.007540 0.019528 -0.015285
74 O 5 XZ -0.000136 -0.000400 0.000062 -0.000077 0.000078
75 O 5 YZ 0.000123 0.000530 0.000001 -0.000034 0.000281
76 O 6 S -0.002277 -0.011347 0.002415 -0.016905 -0.005050
77 O 6 S -0.018997 0.122755 -0.274349 -0.369066 -0.179777
78 O 6 X 0.243566 -0.125112 -0.243537 0.028874 -0.139840
79 O 6 Y -0.028667 -0.128755 -0.245264 -0.364856 -0.387431
80 O 6 Z 0.000149 -0.000412 -0.000153 -0.000355 0.001202
81 O 6 S 0.400809 -0.809525 0.363965 0.818343 0.245115
82 O 6 X 0.020107 0.085922 0.319447 0.019841 0.378002
83 O 6 Y -0.245550 -0.043938 0.485364 0.370933 0.504032
84 O 6 Z 0.000144 0.000227 -0.000235 0.000127 -0.000873
85 O 6 XX 0.006885 -0.027760 -0.129155 -0.139313 -0.080829
86 O 6 YY 0.046315 -0.019966 -0.111861 -0.176485 -0.141606
87 O 6 ZZ -0.004735 0.070811 -0.099911 -0.168961 -0.076479
88 O 6 XY 0.031359 -0.082761 -0.007541 -0.019529 -0.015286
89 O 6 XZ 0.000022 0.000030 -0.000011 0.000019 -0.000055
90 O 6 YZ -0.000013 0.000125 -0.000017 -0.000037 0.000177
41 42 43 44 45
1.5682 1.6392 1.6605 1.7013 1.7099
A A A A A
1 C 1 S -0.034222 -0.000090 -0.015237 -0.000024 -0.000018
2 C 1 S -1.279383 -0.002125 0.114469 0.001102 0.000120
3 C 1 X -0.212772 -0.000187 0.273518 0.001861 0.000219
4 C 1 Y 0.000002 0.000056 -0.000008 0.003521 0.075853
5 C 1 Z -0.000275 0.000000 -0.001296 0.000126 0.016092
6 C 1 S 5.274761 0.005492 -0.528509 -0.002328 -0.000718
7 C 1 X 2.167748 0.001621 -0.636313 -0.005154 0.000262
8 C 1 Y 0.000024 -0.018961 0.000220 -0.080289 -1.885423
9 C 1 Z 0.004836 -0.000011 0.003808 -0.000465 -0.056297
10 C 1 XX 0.022543 0.000103 0.177458 0.001318 0.000159
11 C 1 YY -0.075680 -0.000339 -0.194233 -0.000946 -0.000150
12 C 1 ZZ -0.049457 -0.000061 -0.016976 -0.000394 -0.000061
13 C 1 XY 0.000004 -0.001756 0.000020 -0.007080 -0.153247
14 C 1 XZ -0.000075 -0.000010 0.000966 -0.000078 -0.006029
15 C 1 YZ -0.000096 -0.034833 -0.000010 -0.074336 0.005610
16 C 2 S 0.034220 0.000090 -0.015237 -0.000024 -0.000003
17 C 2 S 1.279366 0.002125 0.114505 0.001103 0.000167
18 C 2 X -0.212766 -0.000186 -0.273523 -0.001862 -0.000278
19 C 2 Y -0.000004 0.000489 0.000002 -0.001897 -0.076036
20 C 2 Z -0.000256 0.000007 -0.000214 0.000139 0.016092
21 C 2 S -5.274737 -0.005490 -0.528718 -0.002332 -0.000861
22 C 2 X 2.167730 0.001619 0.636314 0.005166 0.001062
23 C 2 Y -0.000010 0.013869 -0.000200 0.075381 1.885984
24 C 2 Z 0.002348 -0.000023 0.000219 -0.000508 -0.056295
25 C 2 XX -0.022552 -0.000104 0.177457 0.001318 0.000183
26 C 2 YY 0.075680 0.000340 -0.194234 -0.000946 -0.000173
27 C 2 ZZ 0.049460 0.000061 -0.016977 -0.000394 -0.000008
28 C 2 XY 0.000004 -0.001694 0.000019 -0.006293 -0.153326
29 C 2 XZ -0.000123 0.000007 -0.000470 0.000078 0.006030
30 C 2 YZ -0.000096 -0.034844 0.000009 0.074478 -0.002420
31 O 3 S 0.005512 0.000382 -0.013616 0.000972 0.023814
32 O 3 S 0.204323 0.004122 -0.183837 0.005837 0.145746
33 O 3 X -0.136832 -0.001177 -0.353093 -0.006893 -0.150576
34 O 3 Y 0.142177 -0.004414 -0.052100 -0.017581 -0.383749
35 O 3 Z -0.002693 0.491586 0.001253 0.484080 -0.089719
36 O 3 S -0.805764 -0.017598 0.439484 -0.047822 -1.138088
37 O 3 X -0.151391 -0.001949 0.729394 -0.001076 -0.079258
38 O 3 Y -0.198145 0.003832 0.137562 0.018781 0.400916
39 O 3 Z 0.001876 -0.538624 -0.001998 -0.564542 0.114076
40 O 3 XX 0.000786 0.001764 -0.079171 0.003847 0.094702
41 O 3 YY 0.022214 0.001524 0.002047 0.001532 0.031864
42 O 3 ZZ 0.153575 0.002193 -0.071196 0.005023 0.119673
43 O 3 XY -0.022241 0.000439 -0.047591 0.001008 0.026788
44 O 3 XZ -0.000048 -0.009338 0.000321 0.014055 -0.006026
45 O 3 YZ 0.000167 0.030475 -0.000417 0.037604 -0.001214
46 O 4 S -0.005512 -0.000259 -0.013610 -0.001125 -0.023850
47 O 4 S -0.204323 -0.002854 -0.183793 -0.008143 -0.146229
48 O 4 X -0.136838 -0.004995 0.353111 -0.006395 -0.149596
49 O 4 Y -0.142193 0.003475 -0.052219 0.014464 0.383776
50 O 4 Z -0.001040 0.491543 0.006210 -0.485642 -0.049935
51 O 4 S 0.805763 0.012310 0.439255 0.050330 1.139691
52 O 4 X -0.151383 0.003564 -0.729368 -0.005034 -0.081115
53 O 4 Y 0.198162 -0.003227 0.137701 -0.013962 -0.400802
54 O 4 Z 0.000676 -0.538591 -0.007017 0.566516 0.065257
55 O 4 XX -0.000786 -0.001309 -0.079143 -0.004779 -0.094966
56 O 4 YY -0.022213 -0.001248 0.002070 -0.002303 -0.031792
57 O 4 ZZ -0.153574 -0.001488 -0.071174 -0.005277 -0.119919
58 O 4 XY -0.022241 0.000262 0.047585 0.001447 0.026946
59 O 4 XZ 0.000125 0.009334 -0.000293 0.014158 0.004300
60 O 4 YZ -0.000266 0.030475 -0.000062 -0.037632 0.002369
61 O 5 S 0.005514 -0.000411 -0.013609 -0.001125 -0.023865
62 O 5 S 0.204349 -0.004319 -0.183766 -0.007838 -0.146442
63 O 5 X -0.136828 -0.001052 -0.353126 0.002192 0.150409
64 O 5 Y -0.142155 -0.004071 0.052186 -0.016657 -0.383101
65 O 5 Z -0.000771 -0.491631 0.007814 -0.485170 -0.040585
66 O 5 S -0.805842 0.017013 0.439143 0.051748 1.140304
67 O 5 X -0.151407 0.004408 0.729364 0.010779 0.080023
68 O 5 Y 0.198133 0.003143 -0.137645 0.017468 0.399699
69 O 5 Z 0.000097 0.538657 -0.009477 0.565873 0.052283
70 O 5 XX 0.000798 -0.002101 -0.079136 -0.005001 -0.094982
71 O 5 YY 0.022227 -0.001788 0.002070 -0.001606 -0.031889
72 O 5 ZZ 0.153583 -0.001769 -0.071156 -0.005561 -0.119996
73 O 5 XY 0.022239 0.000502 0.047584 0.001751 0.026948
74 O 5 XZ -0.000139 0.009337 0.000336 -0.014128 -0.003553
75 O 5 YZ -0.000686 0.030470 0.000233 0.037581 -0.003526
76 O 6 S -0.005513 0.000287 -0.013617 0.000972 0.023828
77 O 6 S -0.204338 0.003052 -0.183857 0.006144 0.145882
78 O 6 X -0.136854 0.002762 0.353054 0.011102 0.150498
79 O 6 Y 0.142180 0.003132 0.052141 0.015381 0.383579
80 O 6 Z 0.000881 -0.491583 -0.000358 0.484528 -0.080369
81 O 6 S 0.805803 -0.011727 0.439563 -0.046416 -1.139016
82 O 6 X -0.151369 -0.001099 -0.729362 -0.004678 0.079404
83 O 6 Y -0.198151 -0.002537 -0.137630 -0.015264 -0.400623
84 O 6 Z -0.001103 0.538632 0.000470 -0.565142 0.101104
85 O 6 XX -0.000793 0.001646 -0.079175 0.003626 0.094773
86 O 6 YY -0.022221 0.001513 0.002045 0.002230 0.031791
87 O 6 ZZ -0.153579 0.001063 -0.071208 0.004740 0.119809
88 O 6 XY 0.022240 0.000325 -0.047593 0.000704 0.026853
89 O 6 XZ 0.000217 -0.009334 -0.000278 -0.014085 0.005279
90 O 6 YZ -0.000254 0.030472 0.000246 -0.037658 0.000057
46 47 48 49 50
1.7127 1.7205 1.8047 1.8436 1.8824
A A A A A
1 C 1 S -0.000119 0.000000 0.000288 0.000002 0.029574
2 C 1 S 0.001157 0.000013 0.002254 0.000016 0.593145
3 C 1 X 0.002005 0.000009 0.000524 0.000006 0.230080
4 C 1 Y -0.010407 -0.172111 0.000150 -0.020826 -0.000002
5 C 1 Z 0.121083 0.000242 0.207384 0.000442 0.001209
6 C 1 S -0.005707 -0.000043 0.008800 0.000012 -4.037903
7 C 1 X 0.000802 -0.000049 -0.001198 -0.000103 -2.844879
8 C 1 Y 0.251794 0.516788 0.000402 0.626833 -0.000022
9 C 1 Z -0.419110 -0.000771 -1.045947 -0.000882 -0.008988
10 C 1 XX 0.001435 0.000006 0.000508 -0.000002 0.063746
11 C 1 YY -0.001182 -0.000003 0.000929 0.000008 -0.079726
12 C 1 ZZ -0.000619 -0.000003 -0.000797 -0.000003 0.019832
13 C 1 XY 0.020457 0.053520 -0.000363 -0.037899 0.000002
14 C 1 XZ -0.038346 0.000186 0.056653 0.000816 0.001906
15 C 1 YZ -0.000664 -0.000742 0.000003 -0.001314 0.000596
16 C 2 S -0.000016 0.000000 0.000158 0.000000 -0.029555
17 C 2 S 0.001463 -0.000003 0.001332 -0.000007 -0.593073
18 C 2 X -0.002408 -0.000004 -0.001281 0.000000 0.230037
19 C 2 Y 0.010435 -0.172054 0.000150 0.020826 0.000002
20 C 2 Z 0.121089 -0.000238 -0.207386 0.000442 0.000681
21 C 2 S -0.006523 0.000049 0.002091 0.000120 4.039180
22 C 2 X 0.008954 -0.000002 0.010282 -0.000016 -2.844063
23 C 2 Y -0.251880 0.515572 0.000402 -0.626825 0.000013
24 C 2 Z -0.419112 0.000757 1.045979 -0.000883 -0.003510
25 C 2 XX 0.001625 0.000004 0.000772 0.000000 -0.063749
26 C 2 YY -0.001426 -0.000003 -0.000469 0.000002 0.079769
27 C 2 ZZ -0.000171 -0.000002 0.000051 -0.000001 -0.019816
28 C 2 XY 0.020468 -0.053427 0.000363 -0.037892 0.000000
29 C 2 XZ 0.038351 0.000186 0.056652 -0.000816 -0.001393
30 C 2 YZ 0.000240 0.000109 -0.000001 -0.000112 0.000595
31 O 3 S -0.003334 0.001374 0.000080 -0.012843 -0.001956
32 O 3 S -0.021282 0.040190 0.002135 -0.026254 -0.120541
33 O 3 X 0.018548 -0.380154 0.000675 0.457462 -0.381835
34 O 3 Y 0.049214 0.242301 0.000072 -0.148096 0.185533
35 O 3 Z -0.483686 0.004004 -0.470669 -0.000125 -0.003701
36 O 3 S 0.158429 0.126101 -0.005275 0.407608 0.225304
37 O 3 X 0.014700 0.528936 -0.001088 -0.492433 0.888796
38 O 3 Y -0.049850 -0.391468 -0.001497 0.306061 -0.263948
39 O 3 Z 0.624073 -0.004788 0.782004 -0.000163 0.007025
40 O 3 XX -0.013505 -0.021185 0.000478 0.053606 -0.055559
41 O 3 YY -0.003928 0.088500 0.000402 -0.068369 0.032987
42 O 3 ZZ -0.016933 -0.031269 0.000729 -0.048228 -0.055507
43 O 3 XY -0.004188 -0.022579 0.000152 0.040515 -0.040669
44 O 3 XZ -0.036411 0.000103 -0.023601 0.000498 -0.000118
45 O 3 YZ 0.008159 0.000426 -0.049014 -0.000039 -0.001486
46 O 4 S 0.003039 0.001388 0.000069 0.012846 0.001982
47 O 4 S 0.017150 0.040269 0.001139 0.026291 0.120933
48 O 4 X 0.023344 0.380240 0.001578 0.457471 -0.381780
49 O 4 Y -0.051136 0.242058 0.001977 0.148110 -0.185392
50 O 4 Z -0.487872 -0.000410 0.470686 -0.000470 -0.000848
51 O 4 S -0.147332 0.125394 -0.005648 -0.407727 -0.226587
52 O 4 X 0.003776 -0.528868 -0.003202 -0.492439 0.888767
53 O 4 Y 0.053953 -0.391209 -0.004301 -0.306112 0.263425
54 O 4 Z 0.629281 0.000250 -0.782023 0.001294 0.002165
55 O 4 XX 0.011547 -0.021130 -0.000121 -0.053596 0.055635
56 O 4 YY 0.003784 0.088510 0.000463 0.068376 -0.032885
57 O 4 ZZ 0.015315 -0.031193 0.000651 0.048243 0.055675
58 O 4 XY -0.003094 0.022564 0.000053 0.040511 -0.040693
59 O 4 XZ 0.036609 0.000035 -0.023605 -0.000188 0.000216
60 O 4 YZ 0.007767 -0.000197 0.049013 -0.000297 -0.000556
61 O 5 S 0.002932 -0.001374 0.000141 0.012847 -0.001958
62 O 5 S 0.015870 -0.040192 0.002913 0.026308 -0.120561
63 O 5 X -0.020709 0.380134 -0.000174 -0.457484 -0.381823
64 O 5 Y 0.054293 0.242308 0.000424 -0.148120 -0.185514
65 O 5 Z -0.489074 -0.004684 -0.470669 -0.001106 -0.002562
66 O 5 S -0.141519 -0.126099 -0.006451 -0.407777 0.225379
67 O 5 X -0.007146 -0.528890 -0.000219 0.492464 0.888786
68 O 5 Y -0.059187 -0.391473 0.001166 0.306137 0.263901
69 O 5 Z 0.630955 0.005880 0.782006 0.003118 0.005158
70 O 5 XX 0.011228 0.021182 0.000544 -0.053592 -0.055560
71 O 5 YY 0.003668 -0.088499 0.000733 0.068379 0.032970
72 O 5 ZZ 0.014539 0.031269 0.001071 0.048252 -0.055509
73 O 5 XY -0.002840 -0.022577 -0.000071 0.040512 0.040665
74 O 5 XZ -0.036711 -0.000085 -0.023602 -0.000238 0.000723
75 O 5 YZ -0.007611 0.000155 0.049013 0.000634 0.001334
76 O 6 S -0.003226 -0.001388 0.000129 -0.012844 0.001982
77 O 6 S -0.019989 -0.040266 0.001918 -0.026261 0.120940
78 O 6 X -0.015778 -0.380229 0.002427 -0.457475 -0.381760
79 O 6 Y -0.052450 0.242056 -0.001481 0.148104 0.185380
80 O 6 Z -0.484905 0.001058 0.470681 -0.000761 0.000290
81 O 6 S 0.152663 -0.125412 -0.006825 0.407631 -0.226620
82 O 6 X -0.018258 0.528849 -0.004071 0.492458 0.888746
83 O 6 Y 0.055211 -0.391201 0.003970 -0.306080 -0.263396
84 O 6 Z 0.625775 -0.001299 -0.782022 0.001661 0.000297
85 O 6 XX -0.013194 0.021128 -0.000055 0.053601 0.055632
86 O 6 YY -0.003785 -0.088508 0.000794 -0.068370 -0.032876
87 O 6 ZZ -0.016166 0.031196 0.000993 -0.048229 0.055676
88 O 6 XY -0.003943 0.022562 -0.000134 0.040513 0.040692
89 O 6 XZ 0.036512 -0.000015 -0.023603 -0.000072 -0.000625
90 O 6 YZ -0.008007 0.000074 -0.049011 0.000377 0.000405
51 52 53 54 55
1.9097 2.0068 2.0895 2.1689 2.2812
A A A A A
1 C 1 S 0.033461 -0.000055 -0.000131 -0.000018 -0.026574
2 C 1 S 0.109280 -0.000586 -0.001909 0.000329 -0.340082
3 C 1 X 0.092883 -0.001911 -0.000674 0.000173 -0.062966
4 C 1 Y 0.000001 -0.000176 -0.000639 0.000536 0.000000
5 C 1 Z -0.000543 0.062477 0.000000 -0.000001 0.000431
6 C 1 S 2.604180 0.000170 0.006862 0.002963 -0.649521
7 C 1 X -1.652459 0.008516 0.009411 -0.002044 3.107576
8 C 1 Y -0.000062 -0.001490 -0.013219 0.005530 -0.000026
9 C 1 Z 0.008917 -0.197409 -0.000019 0.000017 -0.006947
10 C 1 XX -0.015956 -0.001436 -0.000170 -0.000540 0.037701
11 C 1 YY 0.062243 0.002192 -0.001029 0.001456 -0.159044
12 C 1 ZZ 0.059579 -0.000908 0.001065 -0.000829 0.121312
13 C 1 XY 0.000002 -0.000686 0.002724 -0.002387 -0.000005
14 C 1 XZ 0.001984 0.535828 0.000002 -0.000001 0.002036
15 C 1 YZ 0.000502 0.000013 0.460312 -0.412226 -0.001080
16 C 2 S 0.033477 -0.000285 0.000131 -0.000018 0.026575
17 C 2 S 0.109627 0.000141 0.001909 0.000329 0.340118
18 C 2 X -0.093018 -0.000487 -0.000674 -0.000173 -0.062985
19 C 2 Y -0.000001 0.000176 0.000009 0.000192 0.000003
20 C 2 Z 0.001766 0.062471 -0.000004 0.000000 -0.000648
21 C 2 S 2.601802 -0.028615 -0.006862 0.002962 0.649485
22 C 2 X 1.653986 -0.009766 0.009412 0.002044 3.107605
23 C 2 Y 0.000039 0.001491 0.006229 -0.006171 0.000040
24 C 2 Z -0.007908 -0.197389 0.000019 0.000001 0.007976
25 C 2 XX -0.015910 0.001329 0.000170 -0.000540 -0.037709
26 C 2 YY 0.062192 -0.001001 0.001029 0.001456 0.159053
27 C 2 ZZ 0.059579 -0.001290 -0.001065 -0.000829 -0.121313
28 C 2 XY -0.000005 -0.000687 -0.000392 -0.000275 0.000001
29 C 2 XZ -0.002946 -0.535824 -0.000003 0.000006 -0.003502
30 C 2 YZ -0.000502 0.000005 0.460328 0.412243 -0.001080
31 O 3 S 0.050297 -0.000010 0.000275 -0.000060 -0.057243
32 O 3 S 0.761772 -0.001055 0.004632 -0.001451 -0.938000
33 O 3 X -0.105443 0.000343 0.002050 -0.001167 -0.000949
34 O 3 Y 0.270178 -0.001615 0.000371 0.000163 -0.127285
35 O 3 Z 0.000744 -0.018024 0.064030 -0.108039 -0.000276
36 O 3 S -2.538539 0.002901 -0.013997 0.004039 3.008726
37 O 3 X 0.064407 -0.002827 -0.005559 0.001797 0.075909
38 O 3 Y -1.035642 0.003217 -0.002778 0.000621 1.086771
39 O 3 Z -0.001160 0.180195 0.079574 -0.007035 0.000899
40 O 3 XX 0.133435 0.001388 0.000022 0.001241 -0.197538
41 O 3 YY 0.206637 -0.001720 0.002143 -0.001410 -0.301644
42 O 3 ZZ 0.332397 -0.000451 0.001645 -0.000831 -0.174740
43 O 3 XY 0.051096 0.000845 -0.000144 0.000636 -0.091896
44 O 3 XZ 0.000545 0.021713 -0.199137 0.223063 -0.001838
45 O 3 YZ -0.000962 -0.196968 -0.177136 0.204842 0.000718
46 O 4 S 0.050292 -0.000512 0.000020 0.000170 0.057242
47 O 4 S 0.761672 -0.006818 -0.001610 0.004083 0.937987
48 O 4 X 0.105607 -0.000417 0.001702 -0.001220 -0.000940
49 O 4 Y 0.270260 -0.000971 -0.000342 0.001172 0.127288
50 O 4 Z -0.002214 -0.018025 0.064038 0.108040 0.000381
51 O 4 S -2.538238 0.024036 0.003381 -0.011446 -3.008687
52 O 4 X -0.064867 -0.001796 -0.003460 0.002714 0.075886
53 O 4 Y -1.035716 0.008062 0.000516 -0.003511 -1.086766
54 O 4 Z 0.005982 0.180178 0.079557 0.007038 0.000052
55 O 4 XX 0.133399 -0.001319 -0.000464 0.000764 0.197532
56 O 4 YY 0.206649 -0.001943 -0.001024 0.000795 0.301631
57 O 4 ZZ 0.332344 -0.002771 0.000679 0.001304 0.174749
58 O 4 XY -0.051069 0.000933 0.000600 -0.000038 -0.091903
59 O 4 XZ -0.000395 -0.021718 0.199138 0.223070 -0.000347
60 O 4 YZ -0.001001 -0.196965 -0.177143 -0.204849 -0.000981
61 O 5 S 0.050295 -0.000048 -0.000464 0.000170 -0.057244
62 O 5 S 0.761765 0.000860 -0.007131 0.002936 -0.938010
63 O 5 X -0.105406 0.002642 -0.001232 0.000864 -0.000949
64 O 5 Y -0.270180 0.000600 0.001611 -0.000215 0.127285
65 O 5 Z 0.000536 -0.018035 -0.064020 0.108037 0.000735
66 O 5 S -2.538457 0.001656 0.022100 -0.009549 3.008766
67 O 5 X 0.064377 -0.005204 0.003136 -0.001919 0.075919
68 O 5 Y 1.035623 -0.002461 -0.006498 0.002552 -1.086775
69 O 5 Z 0.000637 0.180193 -0.079600 0.007041 -0.002537
70 O 5 XX 0.133441 0.002060 -0.000539 -0.000865 -0.197547
71 O 5 YY 0.206629 -0.001921 -0.002610 0.000298 -0.301645
72 O 5 ZZ 0.332387 0.000160 -0.002940 0.002656 -0.174740
73 O 5 XY -0.051102 -0.000940 -0.000917 0.000487 0.091905
74 O 5 XZ 0.000822 0.021713 0.199128 -0.223057 -0.002012
75 O 5 YZ 0.000266 0.196957 -0.177148 0.204843 -0.000274
76 O 6 S 0.050293 -0.000474 0.000168 -0.000059 0.057243
77 O 6 S 0.761661 -0.008733 0.004109 -0.002597 0.938004
78 O 6 X 0.105645 0.001882 -0.000884 0.001524 -0.000941
79 O 6 Y -0.270265 0.001986 -0.001581 0.000794 -0.127280
80 O 6 Z -0.002007 -0.018032 -0.064029 -0.108047 0.001392
81 O 6 S -2.538264 0.025281 -0.011484 0.005936 -3.008755
82 O 6 X -0.064909 -0.004173 0.001037 -0.002593 0.075902
83 O 6 Y 1.035735 -0.008818 0.004236 -0.001581 1.086772
84 O 6 Z 0.004186 0.180201 -0.079580 -0.007025 -0.003384
85 O 6 XX 0.133389 -0.001991 0.000982 -0.000388 0.197537
86 O 6 YY 0.206654 -0.001742 0.001492 -0.001907 0.301641
87 O 6 ZZ 0.332344 -0.003382 0.000615 0.000521 0.174747
88 O 6 XY 0.051065 -0.001027 -0.000172 0.000111 0.091905
89 O 6 XZ -0.000119 -0.021718 -0.199139 -0.223069 -0.000172
90 O 6 YZ 0.001698 0.196959 -0.177148 -0.204848 0.001425
56 57 58 59 60
2.3242 2.3493 2.4139 2.4233 2.5561
A A A A A
1 C 1 S 0.012629 -0.000001 -0.000134 0.000001 -0.042554
2 C 1 S -0.391007 0.000026 -0.001458 0.000006 0.117465
3 C 1 X -0.240993 0.000007 -0.001816 -0.000003 0.065520
4 C 1 Y 0.000005 0.064392 -0.000217 -0.055086 -0.000006
5 C 1 Z -0.000445 0.000326 0.015747 -0.000195 0.000532
6 C 1 S 0.824441 -0.000024 0.002198 0.000013 1.577419
7 C 1 X 0.259301 0.000014 0.004798 -0.000045 -1.176264
8 C 1 Y -0.000125 -1.654319 0.005923 -3.131640 -0.000010
9 C 1 Z 0.001980 -0.002626 0.348595 -0.002364 0.005071
10 C 1 XX 0.346026 -0.000028 -0.000346 -0.000004 -0.140758
11 C 1 YY -0.137536 0.000017 0.000746 0.000007 0.348542
12 C 1 ZZ -0.257270 0.000010 -0.000604 -0.000003 -0.369998
13 C 1 XY 0.000007 0.140774 -0.001077 0.231006 0.000011
14 C 1 XZ 0.000073 0.001549 0.357922 0.000856 -0.000638
15 C 1 YZ -0.000229 -0.000400 0.000006 -0.003729 0.001131
16 C 2 S 0.012629 -0.000001 -0.000085 0.000000 -0.042553
17 C 2 S -0.390990 0.000041 0.000621 -0.000002 0.117469
18 C 2 X 0.240985 -0.000024 -0.000443 -0.000002 -0.065521
19 C 2 Y 0.000005 0.064402 -0.000218 0.055076 0.000000
20 C 2 Z 0.000500 -0.000326 -0.015747 -0.000195 -0.000037
21 C 2 S 0.824458 -0.000091 0.007250 -0.000018 1.577366
22 C 2 X -0.259169 0.000061 0.009527 -0.000054 1.176191
23 C 2 Y -0.000130 -1.653622 0.005912 3.131949 -0.000013
24 C 2 Z -0.000489 0.002625 -0.348586 -0.002366 -0.001770
25 C 2 XX 0.346027 -0.000023 -0.000050 0.000007 -0.140751
26 C 2 YY -0.137528 0.000009 0.000766 -0.000006 0.348527
27 C 2 ZZ -0.257282 0.000016 -0.001353 0.000000 -0.369981
28 C 2 XY -0.000012 -0.140736 0.001076 0.231047 -0.000002
29 C 2 XZ -0.000265 0.001549 0.357923 -0.000855 0.001288
30 C 2 YZ 0.000229 -0.001008 -0.000003 -0.000521 -0.001131
31 O 3 S 0.007229 0.048113 -0.000173 0.041804 0.021070
32 O 3 S 0.270155 0.800489 -0.004628 0.643553 0.241763
33 O 3 X 0.148683 0.140965 -0.000863 0.045037 -0.176106
34 O 3 Y 0.060956 0.122919 -0.000939 -0.053880 -0.080726
35 O 3 Z 0.000108 -0.000500 0.056838 -0.001543 0.000853
36 O 3 S -0.623737 -2.426800 0.012300 -2.663492 -1.206974
37 O 3 X -0.271868 -0.676726 0.002581 -0.555179 0.136160
38 O 3 Y -0.196285 -0.569659 0.003586 -0.491346 -0.432571
39 O 3 Z -0.000522 0.001889 -0.110239 0.003100 -0.001290
40 O 3 XX 0.015724 0.394890 -0.000591 -0.178679 0.336708
41 O 3 YY 0.279647 0.233439 -0.002847 0.254370 0.033942
42 O 3 ZZ -0.126074 -0.040627 0.000716 0.327255 -0.275524
43 O 3 XY -0.181581 0.036176 0.000619 0.159867 0.040862
44 O 3 XZ 0.001032 -0.000749 0.299849 0.001291 -0.004022
45 O 3 YZ -0.000241 -0.000723 -0.285009 0.002254 0.000110
46 O 4 S 0.007231 0.048103 0.000010 -0.041813 0.021068
47 O 4 S 0.270197 0.800344 0.000643 -0.643694 0.241748
48 O 4 X -0.148683 -0.140954 0.000437 0.045061 0.176101
49 O 4 Y 0.060961 0.122923 -0.000155 0.053865 -0.080719
50 O 4 Z 0.000067 -0.000949 -0.056831 -0.000284 -0.000148
51 O 4 S -0.623866 -2.426206 -0.002393 2.663935 -1.206903
52 O 4 X 0.271871 0.676593 -0.001858 -0.555302 -0.136160
53 O 4 Y -0.196332 -0.569550 -0.001815 0.491446 -0.432547
54 O 4 Z 0.000406 0.001725 0.110230 -0.001035 0.001311
55 O 4 XX 0.015727 0.394886 -0.001138 0.178601 0.336724
56 O 4 YY 0.279664 0.233399 0.001533 -0.254410 0.033940
57 O 4 ZZ -0.126067 -0.040687 -0.000341 -0.327237 -0.275543
58 O 4 XY 0.181580 -0.036144 0.000428 0.159869 -0.040852
59 O 4 XZ -0.000218 0.001030 0.299857 0.000623 0.001471
60 O 4 YZ -0.001413 0.001546 0.285004 0.000809 0.000746
61 O 5 S 0.007221 -0.048115 0.000181 -0.041802 0.021069
62 O 5 S 0.270038 -0.800544 0.000666 -0.643524 0.241763
63 O 5 X 0.148663 -0.140993 -0.000264 -0.045033 -0.176103
64 O 5 Y -0.060940 0.122938 0.000163 -0.053888 0.080713
65 O 5 Z 0.000434 0.000960 0.056831 0.001934 0.000808
66 O 5 S -0.623377 2.426916 -0.004879 2.663395 -1.206956
67 O 5 X -0.271767 0.676761 -0.001906 0.555168 0.136166
68 O 5 Y 0.196204 -0.569703 0.000548 -0.491311 0.432572
69 O 5 Z -0.000381 -0.003224 -0.110223 -0.005675 0.000211
70 O 5 XX 0.015663 -0.394880 0.002774 0.178681 0.336732
71 O 5 YY 0.279605 -0.233509 -0.002892 -0.254377 0.033943
72 O 5 ZZ -0.126059 0.040653 0.001298 -0.327233 -0.275544
73 O 5 XY 0.181584 0.036134 -0.001676 0.159862 -0.040847
74 O 5 XZ 0.001199 0.002396 0.299832 -0.000531 -0.004743
75 O 5 YZ 0.002257 0.000786 0.284984 0.002390 -0.000406
76 O 6 S 0.007223 -0.048104 0.000364 0.041810 0.021067
77 O 6 S 0.270068 -0.800374 0.005933 0.643663 0.241742
78 O 6 X -0.148659 0.140979 -0.000162 -0.045063 0.176099
79 O 6 Y -0.060942 0.122932 -0.000621 0.053868 0.080717
80 O 6 Z -0.000258 0.000489 -0.056832 0.000674 -0.000103
81 O 6 S -0.623479 2.426270 -0.019552 -2.663832 -1.206875
82 O 6 X 0.271761 -0.676645 0.002626 0.555299 -0.136166
83 O 6 Y 0.196241 -0.569565 0.005945 0.491410 0.432543
84 O 6 Z 0.000265 -0.000391 0.110224 -0.001539 -0.000190
85 O 6 XX 0.015671 -0.394890 0.002228 -0.178612 0.336720
86 O 6 YY 0.279626 -0.233426 0.001486 0.254409 0.033936
87 O 6 ZZ -0.126067 0.040699 0.000239 0.327227 -0.275541
88 O 6 XY -0.181587 -0.036121 0.000627 0.159858 0.040854
89 O 6 XZ -0.000051 0.000617 0.299865 -0.001381 0.000750
90 O 6 YZ -0.000603 0.000037 -0.285009 0.000943 -0.000450
61 62 63 64 65
2.5654 2.5668 2.5687 2.5755 2.6247
A A A A A
1 C 1 S 0.000063 -0.000026 0.000002 0.000002 -0.030445
2 C 1 S -0.000399 -0.000168 -0.000026 -0.002390 -0.457437
3 C 1 X -0.000171 0.000202 -0.000007 -0.000878 -0.214959
4 C 1 Y -0.002126 -0.000683 0.029626 -0.000196 0.000002
5 C 1 Z 0.000002 0.000001 -0.000093 0.026678 -0.000223
6 C 1 S -0.001584 0.001071 -0.000024 0.005405 2.046938
7 C 1 X 0.001671 0.001891 0.000051 -0.002147 0.433484
8 C 1 Y -0.044099 0.019829 1.211421 0.001654 -0.000075
9 C 1 Z -0.000130 0.000020 0.002796 0.078631 0.003818
10 C 1 XX 0.000271 0.000301 0.000008 0.000737 0.026478
11 C 1 YY -0.000571 -0.000181 -0.000021 0.000282 0.194795
12 C 1 ZZ 0.000517 -0.000002 0.000022 -0.000884 -0.173765
13 C 1 XY 0.018173 -0.000568 -0.388255 0.000057 -0.000003
14 C 1 XZ 0.000003 -0.000002 -0.000241 0.109687 -0.000197
15 C 1 YZ 0.011078 0.013680 0.001588 0.000002 0.000620
16 C 2 S 0.000063 0.000026 0.000002 0.000373 0.030443
17 C 2 S -0.000399 0.000169 -0.000014 -0.000608 0.457435
18 C 2 X 0.000171 0.000202 0.000005 0.000418 -0.214960
19 C 2 Y -0.001022 0.001034 0.029675 0.000196 -0.000005
20 C 2 Z -0.000005 0.000000 0.000093 0.026687 -0.000500
21 C 2 S -0.001584 -0.001068 -0.000054 -0.011836 -2.046866
22 C 2 X -0.001666 0.001894 -0.000055 -0.011323 0.433536
23 C 2 Y -0.063297 -0.009319 1.210599 -0.001654 0.000077
24 C 2 Z 0.000133 0.000004 -0.002796 0.078607 -0.001502
25 C 2 XX 0.000270 -0.000301 0.000009 0.001495 -0.026485
26 C 2 YY -0.000571 0.000182 -0.000022 -0.002935 -0.194785
27 C 2 ZZ 0.000517 0.000001 0.000021 0.002719 0.173759
28 C 2 XY -0.017010 0.002708 0.388303 0.000057 0.000001
29 C 2 XZ 0.000013 -0.000003 -0.000241 -0.109696 0.001284
30 C 2 YZ -0.011113 0.013695 -0.000039 0.000009 0.000620
31 O 3 S 0.001301 -0.000359 -0.032464 0.000081 0.015906
32 O 3 S 0.013012 -0.005125 -0.353119 0.001423 0.047059
33 O 3 X -0.000292 0.000244 0.012752 0.000067 -0.107772
34 O 3 Y -0.005961 -0.000765 0.114097 0.000219 -0.052853
35 O 3 Z 0.029879 0.042114 0.001651 0.049785 0.000209
36 O 3 S -0.054417 0.019651 1.445806 -0.004446 -0.540690
37 O 3 X -0.015930 0.003224 0.379695 -0.000769 -0.046144
38 O 3 Y -0.008144 0.004513 0.243942 -0.001684 -0.175870
39 O 3 Z -0.033285 -0.048920 -0.002944 -0.073757 -0.000609
40 O 3 XX -0.010991 -0.000793 0.221683 -0.000811 0.427147
41 O 3 YY 0.004943 0.000128 -0.096632 0.001229 -0.012919
42 O 3 ZZ 0.014103 -0.002982 -0.345939 0.000441 -0.357240
43 O 3 XY 0.007862 -0.002544 -0.214635 -0.000588 -0.102401
44 O 3 XZ 0.362837 0.363065 0.011738 -0.483984 0.001426
45 O 3 YZ -0.345813 -0.343683 -0.013539 0.111392 -0.000294
46 O 4 S 0.001528 0.000043 -0.032454 -0.000184 -0.015905
47 O 4 S 0.017636 0.002219 -0.352928 -0.001686 -0.047049
48 O 4 X 0.000181 -0.000199 -0.012754 -0.001734 -0.107766
49 O 4 Y -0.004535 0.001723 0.114155 0.000853 0.052851
50 O 4 Z -0.029795 0.042167 -0.001688 0.049782 -0.000679
51 O 4 S -0.070951 -0.007067 1.445118 0.009363 0.540637
52 O 4 X 0.018604 0.000311 -0.379585 0.001609 -0.046149
53 O 4 Y -0.012060 -0.002331 0.243782 0.003450 0.175851
54 O 4 Z 0.033262 -0.048966 0.001292 -0.073757 0.000735
55 O 4 XX -0.008717 0.005825 0.221776 -0.003952 -0.427136
56 O 4 YY 0.005525 -0.001003 -0.096600 0.000002 0.012922
57 O 4 ZZ 0.014311 -0.003319 -0.345937 0.003265 0.357233
58 O 4 XY -0.009075 0.000801 0.214587 0.000638 -0.102408
59 O 4 XZ 0.361771 -0.363811 0.018526 0.484016 -0.003071
60 O 4 YZ 0.344970 -0.344400 0.016895 0.111413 0.000660
61 O 5 S -0.001366 0.000345 0.032462 0.000133 0.015905
62 O 5 S -0.013221 0.004507 0.353128 0.002353 0.047028
63 O 5 X 0.000998 -0.000237 -0.012725 0.000087 -0.107772
64 O 5 Y -0.006166 -0.000707 0.114085 -0.000825 0.052860
65 O 5 Z -0.029917 -0.042115 -0.001057 0.049784 0.000457
66 O 5 S 0.056850 -0.017842 -1.445765 -0.007654 -0.540567
67 O 5 X 0.015155 -0.003358 -0.379728 -0.001220 -0.046122
68 O 5 Y -0.009194 0.003799 0.243920 0.002818 0.175843
69 O 5 Z 0.033306 0.048931 0.002912 -0.073749 -0.000272
70 O 5 XX 0.010120 0.000754 -0.221704 -0.000363 0.427141
71 O 5 YY -0.003179 0.001735 0.096711 0.002109 -0.012932
72 O 5 ZZ -0.015155 0.000970 0.345885 -0.000167 -0.357241
73 O 5 XY 0.008965 -0.000878 -0.214599 0.002020 0.102400
74 O 5 XZ -0.362796 -0.363089 -0.011716 -0.483993 0.001709
75 O 5 YZ -0.345765 -0.343694 -0.014547 -0.111388 0.001717
76 O 6 S -0.001593 -0.000028 0.032452 -0.000236 -0.015903
77 O 6 S -0.017843 -0.001601 0.352926 -0.002617 -0.047014
78 O 6 X -0.000886 0.000208 0.012728 -0.001714 -0.107767
79 O 6 Y -0.004740 0.001665 0.114146 -0.000247 -0.052860
80 O 6 Z 0.029817 -0.042172 0.001094 0.049786 -0.000432
81 O 6 S 0.073376 0.005253 -1.445044 0.012570 0.540506
82 O 6 X -0.017829 -0.000447 0.379615 0.001159 -0.046127
83 O 6 Y -0.013107 -0.001615 0.243748 -0.004584 -0.175819
84 O 6 Z -0.033253 0.048975 -0.001258 -0.073749 0.001071
85 O 6 XX 0.007847 -0.005785 -0.221806 -0.004399 -0.427110
86 O 6 YY -0.003765 -0.000863 0.096692 -0.000878 0.012926
87 O 6 ZZ -0.015359 0.005333 0.345873 0.003873 0.357224
88 O 6 XY -0.010174 0.002470 0.214529 0.000793 0.102402
89 O 6 XZ -0.361810 0.363827 -0.018508 0.483972 -0.003354
90 O 6 YZ 0.344939 -0.344390 0.017904 -0.111362 0.000764
66 67 68 69 70
2.6949 2.7220 2.7342 2.7636 2.8243
A A A A A
1 C 1 S 0.000001 -0.001495 -0.026270 0.000001 0.000000
2 C 1 S 0.000016 -0.023164 -0.380851 0.000002 0.000006
3 C 1 X -0.000005 0.024325 0.317242 0.000001 0.000004
4 C 1 Y 0.208727 0.000056 0.000006 0.152056 0.025053
5 C 1 Z 0.000064 -0.190620 0.013845 0.000015 -0.000429
6 C 1 S -0.000045 0.200251 3.013855 -0.000031 0.000054
7 C 1 X -0.000110 0.174303 2.506308 -0.000027 -0.000046
8 C 1 Y -2.857523 -0.001273 0.000029 0.508569 -4.040610
9 C 1 Z -0.001770 -0.466115 0.036961 0.000953 -0.002759
10 C 1 XX -0.000011 0.021130 0.337636 -0.000007 -0.000005
11 C 1 YY 0.000013 -0.022383 -0.301431 -0.000001 0.000007
12 C 1 ZZ -0.000010 0.013911 0.129031 0.000009 -0.000003
13 C 1 XY -0.092466 0.001582 -0.000120 -0.356279 0.172497
14 C 1 XZ 0.000684 -0.300409 0.024517 -0.000410 0.001437
15 C 1 YZ -0.001502 -0.000061 -0.000706 0.000884 -0.003332
16 C 2 S -0.000001 0.001803 0.026241 0.000000 -0.000001
17 C 2 S -0.000013 0.029438 0.380377 -0.000001 0.000005
18 C 2 X -0.000004 0.019236 0.317630 -0.000006 0.000002
19 C 2 Y -0.208744 0.000055 -0.000007 0.152042 -0.025051
20 C 2 Z 0.000064 0.190609 -0.013883 -0.000015 -0.000429
21 C 2 S 0.000095 -0.210296 -3.012958 0.000024 0.000001
22 C 2 X -0.000084 0.177965 2.506122 -0.000024 -0.000007
23 C 2 Y 2.857616 -0.001261 0.000129 0.508654 4.040722
24 C 2 Z -0.001771 0.466536 -0.030653 -0.000953 -0.002759
25 C 2 XX 0.000010 -0.025549 -0.337291 -0.000001 0.000001
26 C 2 YY -0.000005 0.020882 0.301579 -0.000006 0.000006
27 C 2 ZZ -0.000002 -0.006826 -0.129640 0.000011 -0.000009
28 C 2 XY -0.092457 -0.001583 0.000114 0.356270 0.172553
29 C 2 XZ -0.000684 -0.300743 0.020067 -0.000410 -0.001437
30 C 2 YZ -0.000433 -0.000048 -0.000707 0.000406 -0.000504
31 O 3 S 0.026665 -0.001082 -0.013608 -0.017784 0.039703
32 O 3 S 0.675697 0.005222 0.086960 0.109963 0.536543
33 O 3 X -0.011229 0.014817 0.214871 0.008403 0.006764
34 O 3 Y 0.208227 0.006956 0.093750 0.271348 -0.104968
35 O 3 Z -0.000449 -0.113145 0.008497 0.000416 -0.001306
36 O 3 S -2.387859 0.015311 0.156091 0.289335 -2.825016
37 O 3 X -0.339144 -0.032670 -0.489600 0.202761 -0.595847
38 O 3 Y -0.604426 0.009977 0.127274 -0.151835 -0.399406
39 O 3 Z 0.001722 0.249397 -0.019333 -0.001133 0.003694
40 O 3 XX 0.430397 -0.002854 -0.095940 0.114256 0.167685
41 O 3 YY -0.066807 0.020279 0.287618 -0.301251 0.410745
42 O 3 ZZ 0.001743 -0.017714 -0.183202 0.213008 -0.309526
43 O 3 XY 0.224019 -0.021722 -0.291754 0.266586 -0.212156
44 O 3 XZ 0.002686 0.408632 -0.028798 0.000721 0.001025
45 O 3 YZ -0.003606 0.213942 -0.016511 -0.002257 0.000496
46 O 4 S -0.026666 0.000950 0.013620 -0.017784 -0.039705
47 O 4 S -0.675741 -0.005693 -0.086898 0.109933 -0.536558
48 O 4 X -0.011224 0.015560 0.214829 -0.008408 0.006768
49 O 4 Y -0.208244 -0.006451 -0.093799 0.271332 0.104985
50 O 4 Z 0.000295 0.113205 -0.007578 -0.000337 -0.000197
51 O 4 S 2.387960 -0.012927 -0.156406 0.289423 2.825094
52 O 4 X -0.339174 -0.034820 -0.489439 -0.202757 -0.595887
53 O 4 Y 0.604454 -0.009832 -0.127326 -0.151801 0.399404
54 O 4 Z -0.001332 -0.249515 0.017478 0.000039 -0.001145
55 O 4 XX -0.430398 0.008410 0.095535 0.114231 -0.167690
56 O 4 YY 0.066830 -0.020431 -0.287615 -0.301230 -0.410747
57 O 4 ZZ -0.001787 0.011246 0.183691 0.212997 0.309527
58 O 4 XY 0.224066 -0.019170 -0.291974 -0.266559 -0.212146
59 O 4 XZ -0.001509 0.408721 -0.027713 0.000496 -0.000805
60 O 4 YZ -0.000529 -0.213916 0.016677 0.000597 0.000840
61 O 5 S -0.026663 -0.001157 -0.013603 0.017784 -0.039703
62 O 5 S -0.675671 0.005145 0.086921 -0.109959 -0.536506
63 O 5 X 0.011220 0.015276 0.214834 -0.008405 -0.006762
64 O 5 Y 0.208225 -0.007744 -0.093677 0.271342 -0.104979
65 O 5 Z 0.001487 -0.113185 0.007953 0.000318 0.001553
66 O 5 S 2.387748 0.018200 0.156002 -0.289342 2.824897
67 O 5 X 0.339162 -0.032088 -0.489620 -0.202750 0.595836
68 O 5 Y -0.604383 -0.010691 -0.127253 -0.151829 -0.399361
69 O 5 Z -0.004606 0.249394 -0.019222 0.000725 -0.006161
70 O 5 XX -0.430401 -0.004061 -0.095873 -0.114245 -0.167683
71 O 5 YY 0.066818 0.021909 0.287505 0.301261 -0.410725
72 O 5 ZZ -0.001737 -0.017990 -0.183186 -0.213023 0.309516
73 O 5 XY 0.224006 0.021126 0.291822 0.266587 -0.212155
74 O 5 XZ -0.002293 0.408767 -0.026958 0.000422 -0.001416
75 O 5 YZ -0.003471 -0.213815 0.017938 -0.001172 -0.002595
76 O 6 S 0.026666 0.000874 0.013626 0.017784 0.039705
77 O 6 S 0.675732 -0.005764 -0.086881 -0.109929 0.536538
78 O 6 X 0.011218 0.015101 0.214866 0.008402 -0.006759
79 O 6 Y -0.208244 0.005662 0.093853 0.271326 0.104993
80 O 6 Z 0.000742 0.113169 -0.008123 -0.000398 0.000445
81 O 6 S -2.387927 -0.010059 -0.156661 -0.289418 -2.825063
82 O 6 X 0.339193 -0.035399 -0.489397 0.202767 0.595872
83 O 6 Y 0.604439 0.009124 0.127389 -0.151802 0.399395
84 O 6 Z -0.001551 -0.249511 0.017588 0.000370 -0.001322
85 O 6 XX 0.430403 0.007208 0.095638 -0.114225 0.167697
86 O 6 YY -0.066823 -0.018801 -0.287746 0.301239 0.410732
87 O 6 ZZ 0.001770 0.010971 0.183713 -0.213011 -0.309526
88 O 6 XY 0.224050 0.019770 0.291943 -0.266572 -0.212144
89 O 6 XZ 0.001114 0.408589 -0.029553 0.000647 0.001197
90 O 6 YZ -0.000394 0.214004 -0.015247 -0.000488 -0.002251
71 72 73 74 75
2.8398 3.0438 3.0676 3.1859 3.2902
A A A A A
1 C 1 S 0.037855 0.000001 -0.001324 -0.125913 0.000475
2 C 1 S 0.190506 0.000009 -0.005773 -0.483437 0.001547
3 C 1 X 0.185889 0.000004 0.003516 0.311050 -0.001134
4 C 1 Y 0.000003 0.108911 0.000152 -0.000009 -0.001150
5 C 1 Z 0.001005 -0.000638 0.251484 -0.002268 0.000003
6 C 1 S -0.521296 -0.000041 0.046808 3.597354 -0.011551
7 C 1 X 0.013992 -0.000012 0.029129 2.338579 -0.007235
8 C 1 Y 0.000012 -0.620101 -0.008786 0.000009 -0.007244
9 C 1 Z 0.002708 -0.003041 0.227579 0.001257 -0.000005
10 C 1 XX -0.245959 0.000000 0.003894 0.483344 -0.001921
11 C 1 YY -0.210361 -0.000002 0.000620 0.110664 -0.001822
12 C 1 ZZ 0.649619 0.000000 -0.005981 -0.884073 0.005119
13 C 1 XY -0.000013 -0.525852 0.000460 -0.000007 -0.000098
14 C 1 XZ 0.004690 -0.000286 -0.448167 0.002524 -0.000009
15 C 1 YZ -0.001078 0.000907 0.000016 0.003996 0.683316
16 C 2 S 0.037858 -0.000001 0.001470 0.125911 -0.000475
17 C 2 S 0.190542 0.000000 0.006970 0.483423 -0.001547
18 C 2 X -0.185842 0.000000 0.001867 0.311035 -0.001134
19 C 2 Y -0.000002 0.108931 -0.000152 -0.000003 -0.000841
20 C 2 Z -0.002675 0.000639 0.251476 -0.002465 0.000005
21 C 2 S -0.521649 0.000024 -0.048693 -3.597331 0.011551
22 C 2 X -0.013710 -0.000012 0.028756 2.338604 -0.007235
23 C 2 Y -0.000044 -0.620393 0.008786 -0.000032 0.008368
24 C 2 Z -0.004570 0.003041 0.227556 0.000273 -0.000012
25 C 2 XX -0.245995 0.000005 -0.007442 -0.483334 0.001921
26 C 2 YY -0.210320 0.000006 -0.001387 -0.110642 0.001822
27 C 2 ZZ 0.649596 -0.000016 0.011834 0.884024 -0.005119
28 C 2 XY 0.000008 0.525832 0.000459 -0.000013 -0.002247
29 C 2 XZ 0.000440 -0.000285 0.448111 -0.010038 0.000025
30 C 2 YZ 0.001078 0.001066 0.000024 0.003996 0.683292
31 O 3 S -0.008473 0.002805 0.000176 0.008462 -0.000010
32 O 3 S 0.042739 0.408815 -0.000564 -0.213643 0.003263
33 O 3 X 0.054740 0.175348 0.000112 -0.023602 0.000709
34 O 3 Y 0.145313 0.199412 -0.001695 -0.153462 0.001505
35 O 3 Z 0.000383 -0.000777 0.045169 0.000171 0.003580
36 O 3 S 0.195391 -0.836425 -0.005640 0.170446 -0.007152
37 O 3 X 0.029660 -0.371612 -0.005596 -0.272845 -0.000593
38 O 3 Y 0.000460 -0.160999 0.001154 0.242949 -0.002828
39 O 3 Z -0.001335 0.002007 -0.235584 0.001712 0.171945
40 O 3 XX 0.193266 -0.314870 -0.001550 -0.174653 0.001917
41 O 3 YY 0.086289 0.379895 0.002213 0.141552 -0.000433
42 O 3 ZZ -0.247100 0.133778 -0.000278 0.017392 -0.000725
43 O 3 XY -0.211604 -0.122373 -0.001483 0.053151 -0.000513
44 O 3 XZ -0.003023 0.001550 -0.163102 0.004445 0.323584
45 O 3 YZ -0.000513 0.001241 -0.500017 0.004789 0.384094
46 O 4 S -0.008471 0.002807 -0.000117 -0.008462 0.000098
47 O 4 S 0.042729 0.408846 0.000526 0.213655 -0.002898
48 O 4 X -0.054714 -0.175342 -0.000082 -0.023601 0.000642
49 O 4 Y 0.145295 0.199400 0.002081 0.153464 -0.001097
50 O 4 Z -0.001207 -0.000219 0.045162 -0.000520 0.003585
51 O 4 S 0.195352 -0.836620 0.005633 -0.170478 0.006305
52 O 4 X -0.029713 0.371647 -0.004904 -0.272847 -0.001167
53 O 4 Y 0.000449 -0.161027 -0.001564 -0.242950 0.001875
54 O 4 Z 0.002630 -0.000241 -0.235575 0.003459 0.171929
55 O 4 XX 0.193288 -0.314856 0.001631 0.174643 0.000923
56 O 4 YY 0.086266 0.379906 -0.002676 -0.141516 -0.000035
57 O 4 ZZ -0.247102 0.133759 0.001306 -0.017423 -0.000770
58 O 4 XY 0.211566 0.122370 0.001448 0.053130 -0.001203
59 O 4 XZ -0.002765 -0.000584 0.163119 -0.002721 -0.323577
60 O 4 YZ 0.003071 -0.001160 -0.499981 0.008239 0.384082
61 O 5 S -0.008474 -0.002806 0.000127 0.008461 -0.000131
62 O 5 S 0.042733 -0.408815 -0.003161 -0.213658 -0.001369
63 O 5 X 0.054732 -0.175346 -0.000080 -0.023609 -0.000344
64 O 5 Y -0.145307 0.199407 0.001630 0.153469 0.000357
65 O 5 Z -0.000015 0.000644 0.045179 0.000508 -0.003576
66 O 5 S 0.195386 0.836449 0.005461 0.170467 0.006128
67 O 5 X 0.029668 0.371619 -0.003270 -0.272831 0.001802
68 O 5 Y -0.000455 -0.161008 -0.002118 -0.242959 -0.000594
69 O 5 Z -0.001453 -0.000094 -0.235611 -0.000059 -0.171961
70 O 5 XX 0.193282 0.314868 -0.001614 -0.174654 -0.001333
71 O 5 YY 0.086261 -0.379886 -0.001516 0.141558 -0.002178
72 O 5 ZZ -0.247097 -0.133788 0.003060 0.017374 0.002162
73 O 5 XY 0.211605 -0.122384 0.001914 -0.053162 0.001296
74 O 5 XZ -0.002865 -0.000602 -0.163110 0.001922 -0.323599
75 O 5 YZ 0.002123 -0.002354 0.500021 -0.001386 0.384111
76 O 6 S -0.008472 -0.002807 -0.000067 -0.008463 0.000043
77 O 6 S 0.042708 -0.408856 0.003124 0.213644 0.001004
78 O 6 X -0.054704 0.175347 -0.000275 -0.023601 -0.000277
79 O 6 Y -0.145295 0.199408 -0.002016 -0.153463 0.000051
80 O 6 Z -0.000810 0.000352 0.045167 -0.000183 -0.003582
81 O 6 S 0.195421 0.836626 -0.005469 -0.170433 -0.005282
82 O 6 X -0.029741 -0.371650 -0.002578 -0.272856 0.002375
83 O 6 Y -0.000450 -0.161032 0.002529 0.242948 -0.000358
84 O 6 Z 0.002749 -0.001673 -0.235581 0.001688 -0.171944
85 O 6 XX 0.193312 0.314857 0.001694 0.174640 -0.001507
86 O 6 YY 0.086216 -0.379909 0.001053 -0.141551 0.002646
87 O 6 ZZ -0.247086 -0.133759 -0.002031 -0.017387 -0.000667
88 O 6 XY -0.211558 0.122375 -0.001016 -0.053133 0.000605
89 O 6 XZ -0.002608 0.001532 0.163127 -0.000199 0.323585
90 O 6 YZ -0.004681 0.002436 0.499989 -0.004837 0.384103
76 77 78 79 80
3.3527 3.4821 3.4988 3.5907 3.6749
A A A A A
1 C 1 S -0.000225 -0.000130 0.018583 -0.000003 -0.000004
2 C 1 S 0.001473 -0.004694 0.547688 0.000013 0.000021
3 C 1 X -0.001705 0.004541 -0.492243 -0.000002 -0.000008
4 C 1 Y 0.000542 0.002908 0.000036 0.807849 0.993501
5 C 1 Z -0.100337 -0.000009 0.002030 0.000990 0.001438
6 C 1 S 0.019006 -0.012384 1.302128 -0.000012 0.000071
7 C 1 X 0.006619 0.008357 -0.831996 -0.000005 -0.000041
8 C 1 Y 0.001585 0.007213 0.000075 2.072661 0.959354
9 C 1 Z -0.293073 -0.000037 0.005168 0.001532 0.002292
10 C 1 XX 0.007312 -0.004665 0.431995 -0.000003 0.000017
11 C 1 YY -0.002950 0.004550 -0.213695 -0.000003 -0.000025
12 C 1 ZZ -0.004731 0.000007 -0.150654 -0.000006 -0.000010
13 C 1 XY 0.000287 -0.000161 -0.000004 0.110792 -0.493045
14 C 1 XZ 0.725813 0.000064 -0.007779 -0.000322 -0.001015
15 C 1 YZ 0.000004 -0.756543 -0.007745 0.004086 0.004648
16 C 2 S 0.000777 -0.000130 0.018583 0.000000 0.000002
17 C 2 S 0.003093 -0.004694 0.547706 -0.000042 -0.000092
18 C 2 X 0.005418 -0.004541 0.492229 -0.000018 -0.000039
19 C 2 Y 0.000542 0.001661 0.000001 -0.807773 0.993570
20 C 2 Z 0.100352 -0.000003 0.000165 0.000990 -0.001438
21 C 2 S -0.007202 -0.012383 1.302039 -0.000036 -0.000115
22 C 2 X 0.014069 -0.008358 0.832004 -0.000034 -0.000042
23 C 2 Y 0.001585 -0.004301 -0.000063 -2.072626 0.959616
24 C 2 Z 0.293105 0.000026 -0.003024 0.001532 -0.002292
25 C 2 XX -0.000267 -0.004665 0.432005 -0.000006 0.000004
26 C 2 YY -0.002238 0.004550 -0.213693 -0.000005 -0.000038
27 C 2 ZZ 0.004722 0.000007 -0.150679 0.000014 0.000040
28 C 2 XY -0.000287 0.000520 0.000005 0.110837 0.493042
29 C 2 XZ 0.725806 0.000043 -0.005001 0.000322 -0.001015
30 C 2 YZ 0.000027 0.756587 0.007745 0.000192 -0.000776
31 O 3 S 0.000124 -0.000170 0.020226 0.004496 -0.005987
32 O 3 S 0.000466 -0.006887 0.359067 -0.706011 -0.542169
33 O 3 X 0.000238 -0.000784 0.004641 -0.049355 0.018578
34 O 3 Y 0.000017 -0.001385 0.024130 -0.082938 0.064044
35 O 3 Z -0.021383 -0.014575 -0.000122 0.000545 0.000201
36 O 3 S -0.002649 0.019800 -1.233156 1.992519 1.561905
37 O 3 X -0.000063 0.001960 -0.022342 0.614453 0.564522
38 O 3 Y -0.001816 0.009441 -0.673490 0.722168 0.729730
39 O 3 Z 0.225564 -0.176428 -0.003619 -0.001399 -0.000941
40 O 3 XX 0.003558 -0.005671 0.441088 0.109859 0.003003
41 O 3 YY -0.003253 0.006218 -0.542506 0.241007 0.480985
42 O 3 ZZ 0.000612 -0.001647 0.188983 -0.212862 -0.294439
43 O 3 XY 0.001120 0.001158 -0.095155 0.451275 0.491812
44 O 3 XZ 0.047520 -0.312724 -0.004265 -0.000067 0.000318
45 O 3 YZ 0.435668 -0.372851 -0.006740 0.000812 0.000178
46 O 4 S 0.000032 -0.000278 0.020225 -0.004500 -0.005987
47 O 4 S 0.002001 -0.002925 0.359112 0.705981 -0.542300
48 O 4 X 0.000051 -0.000110 -0.004651 -0.049365 -0.018574
49 O 4 Y 0.000430 -0.000073 0.024148 0.082949 0.064039
50 O 4 Z 0.021385 0.014580 -0.000073 -0.000072 -0.000097
51 O 4 S -0.005452 0.010391 -1.233244 -1.992386 1.562292
52 O 4 X -0.001970 0.000292 0.022367 0.614426 -0.564620
53 O 4 Y -0.004434 0.006947 -0.673511 -0.722094 0.729891
54 O 4 Z -0.225560 0.176419 0.004612 0.001401 -0.001454
55 O 4 XX 0.004455 -0.004723 0.441088 -0.109882 0.003001
56 O 4 YY -0.005653 0.007106 -0.542483 -0.240951 0.481059
57 O 4 ZZ 0.001246 -0.003823 0.188957 0.212824 -0.294472
58 O 4 XY 0.000012 -0.001545 0.095155 0.451226 -0.491891
59 O 4 XZ 0.047520 -0.312748 -0.003175 -0.000681 0.001421
60 O 4 YZ -0.435645 0.372853 0.007930 0.001080 -0.001752
61 O 5 S 0.000156 -0.000230 0.020225 -0.004495 0.005987
62 O 5 S 0.002521 0.000429 0.359142 0.706013 0.542216
63 O 5 X 0.000822 0.000692 0.004653 0.049354 -0.018572
64 O 5 Y -0.000905 -0.000964 -0.024150 -0.082934 0.064037
65 O 5 Z -0.021389 0.014571 0.000124 -0.001024 0.000125
66 O 5 S -0.006900 0.003155 -1.233329 -1.992522 -1.562025
67 O 5 X -0.001811 -0.002530 -0.022390 -0.614455 -0.564528
68 O 5 Y 0.002515 -0.003360 0.673560 0.722170 0.729790
69 O 5 Z 0.225572 0.176448 0.001738 0.004152 0.002176
70 O 5 XX 0.002590 -0.003565 0.441112 -0.109859 -0.002978
71 O 5 YY -0.000313 0.006104 -0.542529 -0.241015 -0.481026
72 O 5 ZZ -0.000519 -0.003507 0.188975 0.212872 0.294451
73 O 5 XY -0.000263 -0.000042 0.095174 0.451283 0.491811
74 O 5 XZ 0.047521 0.312743 0.002191 0.001463 0.000913
75 O 5 YZ -0.435667 -0.372873 -0.002997 -0.000740 -0.001656
76 O 6 S 0.000064 -0.000122 0.020226 0.004497 0.005982
77 O 6 S 0.004056 -0.003534 0.359081 -0.706005 0.542235
78 O 6 X -0.000533 0.000203 -0.004644 0.049361 0.018566
79 O 6 Y -0.001317 0.000349 -0.024139 0.082946 0.064029
80 O 6 Z 0.021386 -0.014579 -0.000319 -0.000407 -0.000229
81 O 6 S -0.009702 0.012564 -1.233166 1.992491 -1.562056
82 O 6 X -0.000222 0.000278 0.022344 -0.614437 0.564556
83 O 6 Y 0.005133 -0.005854 0.673504 -0.722150 0.729768
84 O 6 Z -0.225579 -0.176450 -0.000745 0.001352 0.000219
85 O 6 XX 0.003487 -0.004513 0.441096 0.109861 -0.003007
86 O 6 YY -0.002713 0.005216 -0.542513 0.240986 -0.481002
87 O 6 ZZ 0.000115 -0.001331 0.188981 -0.212851 0.294420
88 O 6 XY -0.000869 -0.000344 -0.095155 0.451255 -0.491803
89 O 6 XZ 0.047533 0.312748 0.003280 -0.000715 -0.000190
90 O 6 YZ 0.435678 0.372912 0.001808 -0.000472 0.000083
81 82 83 84 85
3.6903 3.7102 3.9736 4.0620 4.4764
A A A A A
1 C 1 S 0.004451 0.033587 0.000000 0.006007 0.020919
2 C 1 S -0.826549 -1.173948 0.000017 -0.070034 -0.102051
3 C 1 X 0.384683 0.457453 -0.000016 -0.334795 -0.070285
4 C 1 Y -0.000025 0.000076 -0.557497 0.000004 -0.000002
5 C 1 Z -0.001628 -0.002280 -0.000858 0.000475 0.000465
6 C 1 S -0.893125 -1.854010 0.000045 1.689627 -1.686991
7 C 1 X 0.108258 0.598212 0.000023 1.286103 0.780217
8 C 1 Y -0.000053 0.000119 -0.242636 0.000000 0.000018
9 C 1 Z -0.000636 -0.003436 -0.000147 0.001065 -0.003929
10 C 1 XX 0.332462 -0.221884 -0.000016 -0.785255 0.059299
11 C 1 YY -0.767947 -0.136633 0.000019 0.988473 0.246868
12 C 1 ZZ 0.357704 0.549220 -0.000008 -0.051570 0.181750
13 C 1 XY 0.000015 -0.000021 1.063930 -0.000025 -0.000005
14 C 1 XZ -0.001091 0.001295 0.000693 0.000725 0.000260
15 C 1 YZ -0.002575 -0.001156 0.000078 0.001314 0.000370
16 C 2 S 0.004450 -0.033585 0.000001 -0.006007 0.020919
17 C 2 S -0.826562 1.173968 -0.000002 0.070026 -0.102079
18 C 2 X -0.384687 0.457462 -0.000006 -0.334792 0.070292
19 C 2 Y -0.000035 0.000039 0.557501 -0.000015 0.000000
20 C 2 Z -0.000111 0.000238 -0.000858 -0.000597 -0.000082
21 C 2 S -0.893145 1.854019 -0.000043 -1.689603 -1.686833
22 C 2 X -0.108265 0.598228 0.000028 1.286134 -0.780301
23 C 2 Y -0.000019 -0.000013 0.242629 -0.000004 -0.000003
24 C 2 Z -0.000343 0.001847 -0.000147 0.002448 0.001402
25 C 2 XX 0.332448 0.221893 0.000022 0.785272 0.059301
26 C 2 YY -0.767937 0.136622 -0.000023 -0.988494 0.246899
27 C 2 ZZ 0.357706 -0.549222 0.000004 0.051576 0.181750
28 C 2 XY -0.000019 0.000031 1.063934 -0.000027 -0.000004
29 C 2 XZ -0.000946 0.001530 -0.000693 0.001609 -0.000074
30 C 2 YZ 0.002575 -0.001156 0.001297 0.001314 -0.000370
31 O 3 S -0.033909 -0.017763 0.008507 0.013336 -0.242222
32 O 3 S -0.176190 -0.512167 -0.004772 -0.072516 0.073575
33 O 3 X 0.093518 0.007421 -0.127310 -0.080732 -0.023758
34 O 3 Y 0.107495 0.042214 -0.223173 -0.138996 -0.109744
35 O 3 Z -0.000260 -0.000174 0.000385 0.000463 0.000003
36 O 3 S 0.959413 1.628905 -0.433558 -0.122629 2.361434
37 O 3 X 0.396941 0.375940 -0.065992 -0.452656 0.038787
38 O 3 Y 0.482755 0.851578 -0.384172 0.023109 0.463858
39 O 3 Z -0.001194 -0.000112 0.000545 -0.000039 0.000451
40 O 3 XX 0.135132 -0.119888 0.225870 -0.321271 -0.884887
41 O 3 YY 0.116285 0.504239 -0.540678 0.199035 -0.757536
42 O 3 ZZ -0.306937 -0.314069 0.102815 0.080127 -0.754519
43 O 3 XY 0.602597 0.428229 -0.208096 -0.458293 -0.005264
44 O 3 XZ -0.001604 -0.000113 0.000558 0.001323 0.000468
45 O 3 YZ -0.002360 -0.001029 0.001313 0.000575 0.000091
46 O 4 S -0.033909 0.017764 -0.008510 -0.013341 -0.242220
47 O 4 S -0.176199 0.512109 0.004783 0.072532 0.073576
48 O 4 X -0.093517 0.007419 -0.127312 -0.080733 0.023760
49 O 4 Y 0.107495 -0.042207 0.223173 0.138997 -0.109750
50 O 4 Z -0.000246 0.000081 -0.000359 -0.000123 0.000217
51 O 4 S 0.959445 -1.628745 0.433561 0.122632 2.361387
52 O 4 X -0.396946 0.375871 -0.065990 -0.452663 -0.038761
53 O 4 Y 0.482765 -0.851505 0.384167 -0.023120 0.463847
54 O 4 Z -0.000424 0.000939 -0.000573 -0.000995 -0.001175
55 O 4 XX 0.135129 0.119903 -0.225876 0.321267 -0.884886
56 O 4 YY 0.116295 -0.504196 0.540663 -0.199062 -0.757531
57 O 4 ZZ -0.306940 0.314038 -0.102824 -0.080146 -0.754510
58 O 4 XY -0.602597 0.428172 -0.208098 -0.458302 0.005278
59 O 4 XZ 0.000783 -0.000776 -0.000031 0.001037 -0.000084
60 O 4 YZ -0.000325 0.000963 -0.001149 -0.000744 -0.000325
61 O 5 S -0.033909 -0.017765 -0.008508 0.013339 -0.242219
62 O 5 S -0.176237 -0.512069 0.004767 -0.072519 0.073577
63 O 5 X 0.093515 0.007420 0.127301 -0.080734 -0.023758
64 O 5 Y -0.107495 -0.042208 -0.223156 0.139002 0.109744
65 O 5 Z -0.000627 -0.000149 -0.001032 0.000729 0.000155
66 O 5 S 0.959537 1.628629 0.433548 -0.122655 2.361385
67 O 5 X 0.396983 0.375843 0.065971 -0.452650 0.038782
68 O 5 Y -0.482802 -0.851459 -0.384162 -0.023090 -0.463848
69 O 5 Z -0.001916 -0.002644 -0.001788 0.000283 -0.000668
70 O 5 XX 0.135134 -0.119905 -0.225887 -0.321243 -0.884874
71 O 5 YY 0.116308 0.504164 0.540658 0.199016 -0.757530
72 O 5 ZZ -0.306944 -0.314026 -0.102801 0.080136 -0.754507
73 O 5 XY -0.602625 -0.428152 -0.208068 0.458293 0.005264
74 O 5 XZ -0.002447 -0.001427 -0.001066 0.002929 0.000487
75 O 5 YZ 0.002952 0.003553 0.003824 -0.000455 0.000075
76 O 6 S -0.033910 0.017765 0.008508 -0.013341 -0.242216
77 O 6 S -0.176231 0.512133 -0.004779 0.072533 0.073576
78 O 6 X -0.093519 0.007423 0.127307 -0.080740 0.023757
79 O 6 Y -0.107501 0.042217 0.223167 -0.139010 0.109747
80 O 6 Z 0.000121 0.000105 -0.000288 0.000143 0.000064
81 O 6 S 0.959536 -1.628811 -0.433541 0.122648 2.361360
82 O 6 X -0.396981 0.375903 0.065967 -0.452666 -0.038756
83 O 6 Y -0.482811 0.851551 0.384165 0.023100 -0.463846
84 O 6 Z 0.000297 -0.001593 -0.000670 -0.000674 -0.000056
85 O 6 XX 0.135129 0.119909 0.225890 0.321258 -0.884875
86 O 6 YY 0.116326 -0.504236 -0.540680 -0.199029 -0.757515
87 O 6 ZZ -0.306962 0.314066 0.102813 -0.080151 -0.754496
88 O 6 XY 0.602630 -0.428207 -0.208072 0.458313 -0.005278
89 O 6 XZ -0.000060 0.000539 0.000539 -0.000569 -0.000065
90 O 6 YZ -0.000267 0.001562 0.001362 0.000864 0.000159
86 87 88 89 90
4.8474 4.8570 4.8940 5.4499 5.5433
A A A A A
1 C 1 S 0.000016 -0.068252 -0.333795 -0.353061 0.000052
2 C 1 S -0.000334 0.929042 2.063071 1.625464 -0.000216
3 C 1 X 0.000000 0.025217 0.227743 0.058062 -0.000012
4 C 1 Y -0.133442 -0.000061 0.000009 -0.000021 -0.191882
5 C 1 Z -0.000314 -0.000245 -0.000887 -0.001516 -0.000208
6 C 1 S -0.000651 1.350115 -0.194182 0.731741 0.000079
7 C 1 X 0.000872 -1.659989 0.452525 2.181339 -0.000423
8 C 1 Y -1.780158 -0.000778 0.000073 -0.000879 -6.448900
9 C 1 Z -0.004159 0.004405 -0.000740 -0.001812 -0.004469
10 C 1 XX 0.000162 -0.479101 -1.227917 -1.701764 0.000245
11 C 1 YY 0.000206 -0.589568 -1.587679 -1.495293 0.000216
12 C 1 ZZ 0.000114 -0.368191 -1.181213 -1.093761 0.000152
13 C 1 XY 0.072162 0.000036 -0.000008 -0.000014 -0.056807
14 C 1 XZ -0.000106 -0.000730 0.001075 0.000722 0.000394
15 C 1 YZ -0.000845 -0.000023 -0.000701 -0.000721 -0.001474
16 C 2 S -0.000048 0.068317 -0.333776 0.353068 -0.000047
17 C 2 S 0.000553 -0.929464 2.062848 -1.625487 0.000199
18 C 2 X -0.000028 0.025267 -0.227739 0.058069 -0.000013
19 C 2 Y -0.133427 -0.000070 0.000007 0.000028 0.191915
20 C 2 Z 0.000314 0.000140 -0.000244 -0.000256 -0.000208
21 C 2 S 0.000576 -1.350090 -0.194464 -0.731671 -0.000013
22 C 2 X 0.000808 -1.659922 -0.452859 2.181396 -0.000374
23 C 2 Y -1.779787 -0.000983 0.000119 0.000907 6.449286
24 C 2 Z 0.004159 -0.003907 0.000076 0.003896 -0.004471
25 C 2 XX -0.000286 0.479343 -1.227795 1.701792 -0.000228
26 C 2 YY -0.000365 0.589891 -1.587538 1.495320 -0.000199
27 C 2 ZZ -0.000230 0.368427 -1.181117 1.093777 -0.000137
28 C 2 XY -0.072160 -0.000034 0.000001 -0.000011 -0.056782
29 C 2 XZ -0.000107 0.000258 0.000245 0.000828 -0.000395
30 C 2 YZ -0.000405 -0.000023 0.000701 -0.000721 -0.000803
31 O 3 S 0.294018 0.261152 -0.029484 -0.127869 0.361501
32 O 3 S 0.341399 0.179917 -0.014843 -0.288102 0.810161
33 O 3 X 0.103920 0.086954 0.104896 0.047203 0.102436
34 O 3 Y 0.124684 0.160710 0.116839 0.064354 0.154594
35 O 3 Z -0.000482 0.000003 -0.000060 -0.000066 -0.001129
36 O 3 S -3.777619 -3.105615 0.563087 2.137620 -6.828392
37 O 3 X -0.723893 -0.134459 0.059139 0.158261 -1.183154
38 O 3 Y -0.738280 -0.694874 0.370206 0.870650 -1.286552
39 O 3 Z 0.002115 -0.000512 -0.000489 -0.000584 0.005161
40 O 3 XX 0.879666 0.941373 -0.074802 -0.395191 1.119850
41 O 3 YY 0.828899 0.807925 0.127793 -0.037426 1.061163
42 O 3 ZZ 1.086515 0.869017 -0.112099 -0.535991 1.182534
43 O 3 XY -0.154534 -0.018359 0.161793 0.189427 -0.209446
44 O 3 XZ 0.000518 -0.000688 -0.000302 0.000215 0.001406
45 O 3 YZ 0.000090 0.000004 -0.000399 -0.000894 0.000205
46 O 4 S 0.294238 -0.260859 -0.029538 0.127870 -0.361541
47 O 4 S 0.341532 -0.179574 -0.014888 0.288103 -0.810250
48 O 4 X -0.103994 0.086871 -0.104876 0.047208 0.102462
49 O 4 Y 0.124828 -0.160611 0.116802 -0.064356 -0.154611
50 O 4 Z -0.000314 0.000209 -0.000228 0.000173 0.000117
51 O 4 S -3.780145 3.101797 0.563759 -2.137642 6.829018
52 O 4 X 0.723933 -0.133724 -0.059173 0.158246 -1.183322
53 O 4 Y -0.738867 0.694077 0.370352 -0.870669 1.286668
54 O 4 Z 0.001293 -0.000337 -0.000595 0.000715 -0.002965
55 O 4 XX 0.880475 -0.940506 -0.074998 0.395201 -1.119951
56 O 4 YY 0.829585 -0.807139 0.127620 0.037418 -1.061282
57 O 4 ZZ 1.087242 -0.867930 -0.112280 0.535989 -1.182688
58 O 4 XY 0.154530 -0.018172 -0.161796 0.189428 -0.209477
59 O 4 XZ -0.000429 -0.000034 0.000178 -0.000448 0.000137
60 O 4 YZ 0.000258 0.000281 -0.000544 0.000574 -0.000854
61 O 5 S -0.294281 0.260883 -0.029457 -0.127970 -0.361439
62 O 5 S -0.341577 0.179595 -0.014815 -0.288322 -0.810023
63 O 5 X -0.103992 0.086855 0.104903 0.047172 -0.102444
64 O 5 Y 0.124831 -0.160592 -0.116847 -0.064307 0.154597
65 O 5 Z 0.000540 -0.000645 -0.000365 -0.000146 0.002170
66 O 5 S 3.780762 -3.102166 0.562743 2.139486 6.827329
67 O 5 X 0.724019 -0.133787 0.059071 0.158582 1.183067
68 O 5 Y -0.739013 0.694193 -0.370135 -0.870992 -1.286165
69 O 5 Z -0.003011 0.001613 -0.001473 -0.003100 -0.011320
70 O 5 XX -0.880614 0.940573 -0.074724 -0.395506 -1.119649
71 O 5 YY -0.829685 0.807169 0.127867 -0.037733 -1.061093
72 O 5 ZZ -1.087390 0.868020 -0.111997 -0.536315 -1.182290
73 O 5 XY -0.154563 0.018216 -0.161779 -0.189484 -0.209376
74 O 5 XZ -0.000790 -0.000612 -0.000689 -0.000361 -0.002199
75 O 5 YZ 0.000588 -0.000001 0.001101 0.002418 0.001313
76 O 6 S -0.293990 -0.261168 -0.029504 0.127978 0.361483
77 O 6 S -0.341367 -0.179937 -0.014843 0.288333 0.810124
78 O 6 X 0.103901 0.086980 -0.104889 0.047175 -0.102464
79 O 6 Y 0.124661 0.160742 -0.116818 0.064309 -0.154616
80 O 6 Z 0.000257 -0.000439 0.000077 0.000093 0.000923
81 O 6 S 3.777231 3.105800 0.563303 -2.139618 -6.828078
82 O 6 X -0.723828 -0.134484 -0.059085 0.158590 1.183231
83 O 6 Y -0.738240 -0.694855 -0.370265 0.871038 1.286333
84 O 6 Z -0.000399 0.001789 0.000390 -0.001798 -0.003195
85 O 6 XX -0.879571 -0.941433 -0.074897 0.395534 1.119768
86 O 6 YY -0.828796 -0.808012 0.127719 0.037739 1.061207
87 O 6 ZZ -1.086417 -0.869066 -0.112155 0.536346 1.182459
88 O 6 XY 0.154535 0.018333 0.161778 -0.189489 -0.209409
89 O 6 XZ 0.000156 -0.000110 -0.000209 0.000128 0.000657
90 O 6 YZ -0.000240 -0.000278 -0.000158 0.000950 0.000255
...... END OF RHF CALCULATION ......
STEP CPU TIME = 7.18 TOTAL CPU TIME = 9.3 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 17.3 SECONDS, CPU UTILIZATION IS 54.05%
----------------------------------------------------------------
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -952.6334821299
TWO ELECTRON ENERGY = 368.6706565333
NUCLEAR REPULSION ENERGY = 208.9064512485
------------------
TOTAL ENERGY = -375.0563743481
ELECTRON-ELECTRON POTENTIAL ENERGY = 368.6706565333
NUCLEUS-ELECTRON POTENTIAL ENERGY = -1326.8799606234
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 208.9064512485
------------------
TOTAL POTENTIAL ENERGY = -749.3028528415
TOTAL KINETIC ENERGY = 374.2464784935
VIRIAL RATIO (V/T) = 2.0021640707
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 -0.000010 -0.000030 -0.000098 -0.000078 1.000780
2 -0.000009 -0.000032 -0.000086 -0.000090 1.000389
3 0.542305 0.500307 0.513564 0.443933 -0.000292
4 0.479016 0.521113 0.464565 0.535415 -0.000292
5 0.501873 0.455562 0.561421 0.481253 -0.000292
6 0.476825 0.523081 0.460635 0.539567 -0.000292
6 7 8 9 10
2.000000 2.000000 2.000000 2.000000 2.000000
1 1.000771 0.297199 0.204759 0.159820 0.113957
2 1.001163 0.297217 0.204744 0.159832 0.113943
3 -0.000483 0.351398 0.397656 0.420043 0.443034
4 -0.000484 0.351405 0.397608 0.420119 0.443000
5 -0.000483 0.351373 0.397614 0.420082 0.443065
6 -0.000484 0.351408 0.397618 0.420104 0.443001
11 12 13 14 15
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.694347 0.175385 0.232536 0.215066 0.416471
2 0.694345 0.175387 0.232531 0.215071 0.416478
3 0.152828 0.412315 0.383749 0.392452 0.291764
4 0.152826 0.412309 0.383732 0.392473 0.291766
5 0.152827 0.412290 0.383724 0.392466 0.291754
6 0.152827 0.412315 0.383729 0.392472 0.291768
16 17 18 19 20
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.195714 0.268613 0.101029 0.043351 0.017262
2 0.195707 0.268603 0.101029 0.043355 0.017260
3 0.402147 0.365710 0.449493 0.478313 0.491325
4 0.402138 0.365691 0.449483 0.478333 0.491414
5 0.402155 0.365690 0.449478 0.478332 0.491338
6 0.402139 0.365693 0.449489 0.478316 0.491402
21 22 23
2.000000 2.000000 2.000000
1 0.210434 0.014535 0.012004
2 0.210432 0.014530 0.012005
3 0.394776 0.492790 0.493964
4 0.394783 0.492668 0.494017
5 0.394792 0.492777 0.494008
6 0.394782 0.492700 0.494002
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 1.99693 1.97310
2 C 1 S 0.69368 0.35410
3 C 1 X 0.71785 0.63433
4 C 1 Y 0.68883 0.60594
5 C 1 Z 0.38514 0.34294
6 C 1 S 0.33877 0.27200
7 C 1 X 0.11612 0.30873
8 C 1 Y 0.00792 0.26797
9 C 1 Z 0.29408 0.35080
10 C 1 XX 0.03309 0.20341
11 C 1 YY 0.04450 0.22947
12 C 1 ZZ -0.02387 0.09633
13 C 1 XY 0.04312 0.08532
14 C 1 XZ 0.00587 0.01167
15 C 1 YZ 0.03179 0.06455
16 C 2 S 1.99693 1.97310
17 C 2 S 0.69368 0.35410
18 C 2 X 0.71785 0.63432
19 C 2 Y 0.68884 0.60594
20 C 2 Z 0.38514 0.34294
21 C 2 S 0.33876 0.27200
22 C 2 X 0.11612 0.30873
23 C 2 Y 0.00791 0.26797
24 C 2 Z 0.29408 0.35080
25 C 2 XX 0.03309 0.20341
26 C 2 YY 0.04450 0.22947
27 C 2 ZZ -0.02387 0.09633
28 C 2 XY 0.04312 0.08532
29 C 2 XZ 0.00587 0.01167
30 C 2 YZ 0.03179 0.06455
31 O 3 S 1.99554 1.97755
32 O 3 S 0.88043 0.70171
33 O 3 X 1.02946 0.99826
34 O 3 Y 0.93079 0.88339
35 O 3 Z 0.88761 0.85842
36 O 3 S 0.98959 0.49224
37 O 3 X 0.72813 0.73839
38 O 3 Y 0.60248 0.63530
39 O 3 Z 0.74625 0.74717
40 O 3 XX 0.00038 0.17905
41 O 3 YY 0.00798 0.18895
42 O 3 ZZ -0.00119 0.17633
43 O 3 XY 0.00796 0.01347
44 O 3 XZ 0.00209 0.00228
45 O 3 YZ 0.00561 0.00715
46 O 4 S 1.99554 1.97755
47 O 4 S 0.88043 0.70171
48 O 4 X 1.02946 0.99826
49 O 4 Y 0.93079 0.88339
50 O 4 Z 0.88761 0.85842
51 O 4 S 0.98959 0.49224
52 O 4 X 0.72813 0.73839
53 O 4 Y 0.60248 0.63530
54 O 4 Z 0.74626 0.74717
55 O 4 XX 0.00037 0.17905
56 O 4 YY 0.00798 0.18895
57 O 4 ZZ -0.00119 0.17633
58 O 4 XY 0.00796 0.01347
59 O 4 XZ 0.00209 0.00228
60 O 4 YZ 0.00561 0.00715
61 O 5 S 1.99554 1.97755
62 O 5 S 0.88043 0.70171
63 O 5 X 1.02946 0.99826
64 O 5 Y 0.93079 0.88339
65 O 5 Z 0.88761 0.85842
66 O 5 S 0.98959 0.49224
67 O 5 X 0.72813 0.73840
68 O 5 Y 0.60248 0.63530
69 O 5 Z 0.74625 0.74717
70 O 5 XX 0.00037 0.17905
71 O 5 YY 0.00798 0.18895
72 O 5 ZZ -0.00119 0.17634
73 O 5 XY 0.00796 0.01347
74 O 5 XZ 0.00209 0.00228
75 O 5 YZ 0.00561 0.00715
76 O 6 S 1.99554 1.97755
77 O 6 S 0.88043 0.70171
78 O 6 X 1.02946 0.99826
79 O 6 Y 0.93079 0.88339
80 O 6 Z 0.88761 0.85842
81 O 6 S 0.98959 0.49224
82 O 6 X 0.72813 0.73839
83 O 6 Y 0.60248 0.63530
84 O 6 Z 0.74626 0.74717
85 O 6 XX 0.00037 0.17905
86 O 6 YY 0.00798 0.18895
87 O 6 ZZ -0.00119 0.17633
88 O 6 XY 0.00796 0.01347
89 O 6 XZ 0.00209 0.00228
90 O 6 YZ 0.00561 0.00715
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.2715415
2 0.3053192 4.2715143
3 0.4873471 -0.0888675 8.5241385
4 -0.0888696 0.4873549 0.0023187 8.5241392
5 0.4873454 -0.0888667 -0.1141240 0.0022776 8.5241459
6 -0.0888689 0.4873491 0.0022777 -0.1141224 0.0023189
6
6 8.5241416
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 5.373815 0.626185 5.800652 0.199348
2 C 5.373803 0.626197 5.800652 0.199348
3 O 8.813091 -0.813091 8.599670 -0.599670
4 O 8.813098 -0.813098 8.599674 -0.599674
5 O 8.813097 -0.813097 8.599679 -0.599679
6 O 8.813096 -0.813096 8.599673 -0.599673
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.494 0.900 1 3 1.276 1.527 1 5 1.276 1.527
2 4 1.276 1.527 2 6 1.276 1.527 3 5 2.210 0.051
4 6 2.210 0.051
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.935 3.935 0.000
2 C 3.935 3.935 0.000
3 O 1.585 1.585 0.000
4 O 1.585 1.585 0.000
5 O 1.585 1.585 0.000
6 O 1.585 1.585 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 -2.00 (A.U.)
DX DY DZ /D/ (DEBYE)
-0.000001 -0.000025 -0.009221 0.009221
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.06 TOTAL CPU TIME = 9.4 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 17.3 SECONDS, CPU UTILIZATION IS 54.40%
---------------------------------------------
1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS
---------------------------------------------
...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ......
STEP CPU TIME = 0.37 TOTAL CPU TIME = 9.8 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 17.9 SECONDS, CPU UTILIZATION IS 54.52%
----------------------------------------------
TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS
----------------------------------------------
114627 WORDS REQUIRED, 9999565 WORDS AVAILABLE
THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 8157/ 1298 BLOCKS.
THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 35365
STEP CPU TIME = 71.20 TOTAL CPU TIME = 81.0 ( 1.3 MIN)
TOTAL WALL CLOCK TIME= 93.4 SECONDS, CPU UTILIZATION IS 86.65%
...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 81.0 ( 1.3 MIN)
TOTAL WALL CLOCK TIME= 93.4 SECONDS, CPU UTILIZATION IS 86.65%
-------------------------------------------
COUPLED-PERTURBED CLOSED SHELL HARTREE-FOCK
-------------------------------------------
THE CPHF HAS 1541 INDEPENDENT ORBITAL ROTATIONS.
SOLVING FOR 18 NUCLEAR RESPONSES AND 0 ELECTRIC FIELD RESPONSES
-FA- WILL USE 54378 WORDS,
-TA- WILL USE 164871 WORDS,
-FCK- WILL USE 243865 WORDS,
-WXY- AND -YA- WILL USE 342471 WORDS,
THERE ARE 9999565 WORDS OF REPLICATED MEMORY AVAILABLE.
TIME FOR -FA- = 0.000
TIME FOR -TA- = 0.060
TIME FOR -FCK- = 7.120
PRECONDITIONED CONJUGATE GRADIENT SOLVER CONV. TOLERANCE=5.00E-05
ITER RESPONSE ERROR IMPROVED
1 3.63715E-01 18
2 1.58950E-01 18
3 4.13741E-02 18
4 2.05612E-02 18
5 6.51000E-03 18
6 2.86392E-03 18
7 7.98240E-04 18
8 3.08516E-04 18
9 8.28455E-05 18
10 2.65641E-05 8
THE CPHF HAS CONVERGED AFTER 10 ITERATIONS.
IT REQUIRED 170 FOCK-LIKE BUILDS TO FIND THE 18 SYMMETRY UNIQUE RESPONSES.
TIME FOR -YA- = 67.810
...... DONE WITH CPHF CONTRIBUTIONS ......
STEP CPU TIME = 75.00 TOTAL CPU TIME = 156.0 ( 2.6 MIN)
TOTAL WALL CLOCK TIME= 168.3 SECONDS, CPU UTILIZATION IS 92.66%
PARAMETERS CONTROLLING GEOMETRY SEARCH ARE
METHOD =QA UPHESS =BFGS
NNEG = 0 NFRZ = 0
NSTEP = 200 IFOLOW = 1
HESS =CALC RESTAR = F
IHREP = 10 HSSEND = F
NPRT = 0 NPUN = 0
OPTTOL = 1.000E-06 RMIN = 1.500E-03
RMAX = 1.000E-01 RLIM = 7.000E-02
DXMAX = 3.000E-01 PURIFY = F
MOVIE = F TRUPD = T
TRMAX = 5.000E-01 TRMIN = 5.000E-02
ITBMAT = 5 STPT = F
STSTEP = 1.000E-02 PROJCT= T
THE GRADIENT AT THE INITIAL GEOMETRY IS KNOWN.
PROCEEDING DIRECTLY TO THE GEOMETRY SEARCH...
NSERCH= 0 ENERGY= -375.0563743
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.1174630 -0.0000030 -0.0011673
2 C 6.0 -0.1174620 0.0000003 0.0002547
3 O 8.0 -0.0373524 -0.0267647 0.0004418
4 O 8.0 0.0373536 -0.0267659 0.0000144
5 O 8.0 -0.0373547 0.0267683 0.0004842
6 O 8.0 0.0373524 0.0267650 -0.0000279
MAXIMUM GRADIENT = 0.1174630 RMS GRADIENT = 0.0447483
FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.155270
RADIUS OF STEP TAKEN= 0.15527 CURRENT TRUST RADIUS= 0.30000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7895594033 0.0000005105 -0.0003376746
C 6.0 0.7895597717 0.0000007982 -0.0003012158
O 8.0 -1.3571230676 -1.1032007495 -0.0024245980
O 8.0 1.3571194259 -1.1031979427 0.0024716009
O 8.0 -1.3571199658 1.1031974428 0.0023249291
O 8.0 1.3571231674 1.1031999408 -0.0022779282
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5791192 * 1.2406393 * 2.4135627 * 1.2406351 *
2 C 1.5791192 * 0.0000000 2.4135669 * 1.2406366 * 2.4135624 *
3 O 1.2406393 * 2.4135669 * 0.0000000 2.7142469 * 2.2064033 *
4 O 2.4135627 * 1.2406366 * 2.7142469 * 0.0000000 3.4978960
5 O 1.2406351 * 2.4135624 * 2.2064033 * 3.4978960 0.0000000
6 O 2.4135656 * 1.2406371 * 3.4979046 2.2064030 * 2.7142470 *
6 O
1 C 2.4135656 *
2 C 1.2406371 *
3 O 3.4979046
4 O 2.2064030 *
5 O 2.7142470 *
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 156.0 ( 2.6 MIN)
TOTAL WALL CLOCK TIME= 168.3 SECONDS, CPU UTILIZATION IS 92.67%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6379386
426 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.94 TOTAL CPU TIME = 157.9 ( 2.6 MIN)
TOTAL WALL CLOCK TIME= 177.9 SECONDS, CPU UTILIZATION IS 88.76%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 2.00E-07
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0597762610 -375.0597762610 0.063206642 0.026971127
2 1 0 -375.0690521149 -0.0092758539 0.035167625 0.008570899
3 2 0 -375.0699764377 -0.0009243228 0.004636333 0.004399525
4 3 0 -375.0701746324 -0.0001981947 0.001172058 0.000743390
5 4 0 -375.0701801950 -0.0000055626 0.001049533 0.000230020
6 5 0 -375.0701808019 -0.0000006069 0.000160469 0.000023603
7 6 0 -375.0701808172 -0.0000000154 0.000009565 0.000006378
8 7 0 -375.0701808186 -0.0000000014 0.000008089 0.000003046
9 8 0 -375.0701808188 -0.0000000002 0.000003123 0.000001288
10 9 0 -375.0701808188 0.0000000000 0.000000727 0.000000486
11 10 0 -375.0701808188 0.0000000000 0.000000444 0.000000198
12 11 0 -375.0701808188 0.0000000000 0.000000194 0.000000082
13 12 0 -375.0701808188 0.0000000000 0.000000025 0.000000016
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 6.0 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0701808188 AFTER 13 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 6.08 TOTAL CPU TIME = 164.0 ( 2.7 MIN)
TOTAL WALL CLOCK TIME= 184.3 SECONDS, CPU UTILIZATION IS 88.98%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.09 TOTAL CPU TIME = 164.1 ( 2.7 MIN)
TOTAL WALL CLOCK TIME= 184.3 SECONDS, CPU UTILIZATION IS 89.02%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.89 TOTAL CPU TIME = 170.0 ( 2.8 MIN)
TOTAL WALL CLOCK TIME= 190.1 SECONDS, CPU UTILIZATION IS 89.43%
NSERCH= 1 ENERGY= -375.0701808
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0072093 0.0000043 -0.0000576
2 C 6.0 -0.0072086 -0.0000001 -0.0000930
3 O 8.0 0.0018278 0.0045660 0.0000611
4 O 8.0 -0.0018298 0.0045691 0.0000142
5 O 8.0 0.0018304 -0.0045707 0.0000042
6 O 8.0 -0.0018291 -0.0045686 0.0000711
MAXIMUM GRADIENT = 0.0072093 RMS GRADIENT = 0.0033403
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0138064708
PREDICTED ENERGY CHANGE WAS -0.0135672923 RATIO= 1.018
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.036747
RADIUS OF STEP TAKEN= 0.03675 CURRENT TRUST RADIUS= 0.31054
BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7980121911 -0.0000001756 -0.0001435104
C 6.0 0.7980123260 0.0000009163 -0.0001092904
O 8.0 -1.3636498089 -1.1069016020 -0.0040989274
O 8.0 1.3636463125 -1.1068991326 0.0039528860
O 8.0 -1.3636465142 1.1068988322 0.0038047428
O 8.0 1.3636498039 1.1069011617 -0.0039507872
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5960245 * 1.2430577 * 2.4285818 * 1.2430540 *
2 C 1.5960245 * 0.0000000 2.4285865 * 1.2430551 * 2.4285813 *
3 O 1.2430577 * 2.4285865 * 0.0000000 2.7273080 * 2.2138145 *
4 O 2.4285818 * 1.2430551 * 2.7273080 * 0.0000000 3.5126952
5 O 1.2430540 * 2.4285813 * 2.2138145 * 3.5126952 0.0000000
6 O 2.4285855 * 1.2430562 * 3.5127035 2.2138144 * 2.7273073 *
6 O
1 C 2.4285855 *
2 C 1.2430562 *
3 O 3.5127035
4 O 2.2138144 *
5 O 2.7273073 *
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 170.0 ( 2.8 MIN)
TOTAL WALL CLOCK TIME= 190.1 SECONDS, CPU UTILIZATION IS 89.43%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6416287
428 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.95 TOTAL CPU TIME = 171.9 ( 2.9 MIN)
TOTAL WALL CLOCK TIME= 202.9 SECONDS, CPU UTILIZATION IS 84.75%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 1.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0703538041 -375.0703538041 0.005932455 0.003033059
2 1 0 -375.0704370887 -0.0000832846 0.001757610 0.000685479
3 2 0 -375.0704446808 -0.0000075921 0.000271735 0.000317090
4 3 0 -375.0704458056 -0.0000011247 0.000086446 0.000050845
5 4 0 -375.0704458656 -0.0000000600 0.000026200 0.000020315
6 5 0 -375.0704458745 -0.0000000089 0.000009074 0.000005765
7 6 0 -375.0704458756 -0.0000000011 0.000006297 0.000002341
8 7 0 -375.0704458757 -0.0000000001 0.000002021 0.000000900
9 8 0 -375.0704458757 0.0000000000 0.000000663 0.000000301
10 9 0 -375.0704458757 0.0000000000 0.000000481 0.000000118
11 10 0 -375.0704458757 0.0000000000 0.000000126 0.000000030
12 11 0 -375.0704458757 0.0000000000 0.000000034 0.000000010
13 12 0 -375.0704458757 0.0000000000 0.000000000 0.000000004
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 5.5 SECONDS ( 0.4 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0704458757 AFTER 13 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 6.10 TOTAL CPU TIME = 178.0 ( 3.0 MIN)
TOTAL WALL CLOCK TIME= 209.3 SECONDS, CPU UTILIZATION IS 85.07%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.09 TOTAL CPU TIME = 178.1 ( 3.0 MIN)
TOTAL WALL CLOCK TIME= 209.3 SECONDS, CPU UTILIZATION IS 85.12%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.85 TOTAL CPU TIME = 184.0 ( 3.1 MIN)
TOTAL WALL CLOCK TIME= 215.0 SECONDS, CPU UTILIZATION IS 85.56%
NSERCH= 2 ENERGY= -375.0704459
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0028872 0.0000031 0.0000069
2 C 6.0 -0.0028869 -0.0000003 -0.0000307
3 O 8.0 0.0000869 -0.0004262 0.0000275
4 O 8.0 -0.0000889 -0.0004235 -0.0000156
5 O 8.0 0.0000894 0.0004224 -0.0000266
6 O 8.0 -0.0000877 0.0004246 0.0000385
MAXIMUM GRADIENT = 0.0028872 RMS GRADIENT = 0.0009839
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0002650569
PREDICTED ENERGY CHANGE WAS -0.0002243922 RATIO= 1.181
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.017000
RADIUS OF STEP TAKEN= 0.01700 CURRENT TRUST RADIUS= 0.05197
BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.8013644494 0.0000000403 -0.0001210738
C 6.0 0.8013643779 0.0000012276 -0.0000411810
O 8.0 -1.3665403087 -1.1066956806 -0.0066082001
O 8.0 1.3665363047 -1.1066928659 0.0064168864
O 8.0 -1.3665362167 1.1066921723 0.0062817498
O 8.0 1.3665402204 1.1066951063 -0.0064730678
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.6027288 * 1.2426750 * 2.4340513 * 1.2426695 *
2 C 1.6027288 * 0.0000000 2.4340567 * 1.2426717 * 2.4340497 *
3 O 1.2426750 * 2.4340567 * 0.0000000 2.7331077 * 2.2134254 *
4 O 2.4340513 * 1.2426717 * 2.7331077 * 0.0000000 3.5169246
5 O 1.2426695 * 2.4340497 * 2.2134254 * 3.5169246 0.0000000
6 O 2.4340553 * 1.2426731 * 3.5169345 2.2134255 * 2.7331062 *
6 O
1 C 2.4340553 *
2 C 1.2426731 *
3 O 3.5169345
4 O 2.2134255 *
5 O 2.7331062 *
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 184.0 ( 3.1 MIN)
TOTAL WALL CLOCK TIME= 215.0 SECONDS, CPU UTILIZATION IS 85.56%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6466906
432 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.95 TOTAL CPU TIME = 185.9 ( 3.1 MIN)
TOTAL WALL CLOCK TIME= 227.8 SECONDS, CPU UTILIZATION IS 81.61%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 1.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0704459140 -375.0704459140 0.003127936 0.001040518
2 1 0 -375.0704650661 -0.0000191521 0.001240415 0.000274669
3 2 0 -375.0704668770 -0.0000018109 0.000125516 0.000159341
4 3 0 -375.0704672302 -0.0000003532 0.000046196 0.000026751
5 4 0 -375.0704672510 -0.0000000208 0.000030197 0.000015871
6 5 0 -375.0704672575 -0.0000000065 0.000006137 0.000003989
7 6 0 -375.0704672578 -0.0000000003 0.000005143 0.000001489
8 7 0 -375.0704672579 -0.0000000001 0.000000575 0.000000485
9 8 0 -375.0704672579 0.0000000000 0.000000368 0.000000133
10 9 0 -375.0704672579 0.0000000000 0.000000163 0.000000053
11 10 0 -375.0704672579 0.0000000000 0.000000065 0.000000013
12 11 0 -375.0704672579 0.0000000000 0.000000000 0.000000004
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 5.1 SECONDS ( 0.4 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0704672579 AFTER 12 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 5.68 TOTAL CPU TIME = 191.6 ( 3.2 MIN)
TOTAL WALL CLOCK TIME= 234.2 SECONDS, CPU UTILIZATION IS 81.80%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.08 TOTAL CPU TIME = 191.7 ( 3.2 MIN)
TOTAL WALL CLOCK TIME= 234.2 SECONDS, CPU UTILIZATION IS 81.84%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.85 TOTAL CPU TIME = 197.5 ( 3.3 MIN)
TOTAL WALL CLOCK TIME= 240.0 SECONDS, CPU UTILIZATION IS 82.31%
NSERCH= 3 ENERGY= -375.0704673
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0001510 0.0000048 0.0000031
2 C 6.0 -0.0001512 -0.0000003 0.0000035
3 O 8.0 0.0000206 -0.0000420 0.0000429
4 O 8.0 -0.0000231 -0.0000386 -0.0000462
5 O 8.0 0.0000242 0.0000363 -0.0000461
6 O 8.0 -0.0000216 0.0000399 0.0000428
MAXIMUM GRADIENT = 0.0001512 RMS GRADIENT = 0.0000586
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000213822
PREDICTED ENERGY CHANGE WAS -0.0000198402 RATIO= 1.078
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.013524
RADIUS OF STEP TAKEN= 0.01352 CURRENT TRUST RADIUS= 0.05000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.8017011437 0.0000001748 -0.0001262530
C 6.0 0.8017011087 0.0000019677 -0.0000455153
O 8.0 -1.3668747064 -1.1066544334 -0.0101602064
O 8.0 1.3668685844 -1.1066500270 0.0099736487
O 8.0 -1.3668685093 1.1066489639 0.0098387179
O 8.0 1.3668745946 1.1066533540 -0.0100252784
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.6034023 * 1.2426610 * 2.4346399 * 1.2426524 *
2 C 1.6034023 * 0.0000000 2.4346482 * 1.2426557 * 2.4346374 *
3 O 1.2426610 * 2.4346482 * 0.0000000 2.7338174 * 2.2133937 *
4 O 2.4346399 * 1.2426557 * 2.7338174 * 0.0000000 3.5173869
5 O 1.2426524 * 2.4346374 * 2.2133937 * 3.5173869 0.0000000
6 O 2.4346458 * 1.2426576 * 3.5174020 2.2133937 * 2.7338153 *
6 O
1 C 2.4346458 *
2 C 1.2426576 *
3 O 3.5174020
4 O 2.2133937 *
5 O 2.7338153 *
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 197.6 ( 3.3 MIN)
TOTAL WALL CLOCK TIME= 240.0 SECONDS, CPU UTILIZATION IS 82.32%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6521444
435 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.95 TOTAL CPU TIME = 199.5 ( 3.3 MIN)
TOTAL WALL CLOCK TIME= 252.8 SECONDS, CPU UTILIZATION IS 78.92%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 1.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0704482833 -375.0704482833 0.001053713 0.000908308
2 1 0 -375.0704665201 -0.0000182368 0.000551119 0.000321166
3 2 0 -375.0704687408 -0.0000022207 0.000071091 0.000068085
4 3 0 -375.0704688198 -0.0000000789 0.000064315 0.000030869
5 4 0 -375.0704688475 -0.0000000277 0.000008628 0.000010229
6 5 0 -375.0704688502 -0.0000000027 0.000007539 0.000004313
7 6 0 -375.0704688506 -0.0000000004 0.000003246 0.000001268
8 7 0 -375.0704688507 0.0000000000 0.000000806 0.000000463
9 8 0 -375.0704688507 0.0000000000 0.000000456 0.000000203
10 9 0 -375.0704688507 0.0000000000 0.000000243 0.000000057
11 10 0 -375.0704688507 0.0000000000 0.000000042 0.000000019
12 11 0 -375.0704688507 0.0000000000 0.000000000 0.000000003
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 5.2 SECONDS ( 0.4 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0704688507 AFTER 12 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 5.73 TOTAL CPU TIME = 205.2 ( 3.4 MIN)
TOTAL WALL CLOCK TIME= 258.6 SECONDS, CPU UTILIZATION IS 79.38%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.09 TOTAL CPU TIME = 205.3 ( 3.4 MIN)
TOTAL WALL CLOCK TIME= 258.6 SECONDS, CPU UTILIZATION IS 79.41%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.85 TOTAL CPU TIME = 211.2 ( 3.5 MIN)
TOTAL WALL CLOCK TIME= 264.3 SECONDS, CPU UTILIZATION IS 79.90%
NSERCH= 4 ENERGY= -375.0704689
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0000761 0.0000075 0.0000012
2 C 6.0 0.0000761 -0.0000001 0.0000022
3 O 8.0 -0.0000164 -0.0000304 0.0000682
4 O 8.0 0.0000126 -0.0000251 -0.0000699
5 O 8.0 -0.0000108 0.0000214 -0.0000696
6 O 8.0 0.0000147 0.0000267 0.0000679
MAXIMUM GRADIENT = 0.0000761 RMS GRADIENT = 0.0000435
HESSIAN UPDATED USING THE BFGS FORMULA
WARNING! HEREDITARY POSITIVE DEFINITENESS ENDANGERED
LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.093875
*** THIS MODE HAS AN INCORRECT CURVATURE ***
THE COMPONENTS OF THIS MODE FOLLOWS:
-0.436499 0.000758 -0.004994 0.436575 0.000633
-0.003947 -0.360288 0.006205 0.162300 0.358549
0.007762 -0.157831 -0.358269 -0.008314 -0.157573
0.359931 -0.007043 0.162045
ACTUAL ENERGY CHANGE WAS -0.0000015928
PREDICTED ENERGY CHANGE WAS -0.0000007287 RATIO= 2.186
TRIM/QA LAMBDA FOR NON-TS MODES = -0.09646223
TRIM/QA STEP HAS LENGTH = 0.050000
RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7901978485 -0.0000214099 0.0000022721
C 6.0 0.7901958274 -0.0000158311 0.0000544751
O 8.0 -1.3574319071 -1.1067827752 -0.0147153044
O 8.0 1.3574760566 -1.1068231823 0.0144145258
O 8.0 -1.3574841405 1.1068380433 0.0142725263
O 8.0 1.3574419404 1.1068051553 -0.0145733814
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5803937 * 1.2437411 * 2.4161376 * 1.2438469 *
2 C 1.5803937 * 0.0000000 2.4160828 * 1.2437989 * 2.4161657 *
3 O 1.2437411 * 2.4160828 * 0.0000000 2.7150642 * 2.2138106 *
4 O 2.4161376 * 1.2437989 * 2.7150642 * 0.0000000 3.5030422
5 O 1.2438469 * 2.4161657 * 2.2138106 * 3.5030422 0.0000000
6 O 2.4161196 * 1.2437985 * 3.5029290 2.2138181 * 2.7150793 *
6 O
1 C 2.4161196 *
2 C 1.2437985 *
3 O 3.5029290
4 O 2.2138181 *
5 O 2.7150793 *
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 211.2 ( 3.5 MIN)
TOTAL WALL CLOCK TIME= 264.3 SECONDS, CPU UTILIZATION IS 79.90%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6628617
442 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.97 TOTAL CPU TIME = 213.2 ( 3.6 MIN)
TOTAL WALL CLOCK TIME= 277.8 SECONDS, CPU UTILIZATION IS 76.74%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 1.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0700926007 -375.0700926007 0.010805006 0.003548939
2 1 0 -375.0702446597 -0.0001520590 0.004221664 0.000940373
3 2 0 -375.0702579775 -0.0000133178 0.000369440 0.000464047
4 3 0 -375.0702608473 -0.0000028698 0.000128937 0.000064019
5 4 0 -375.0702609435 -0.0000000962 0.000069800 0.000031348
6 5 0 -375.0702609719 -0.0000000283 0.000018493 0.000009385
7 6 0 -375.0702609738 -0.0000000019 0.000018720 0.000003830
8 7 0 -375.0702609742 -0.0000000004 0.000002133 0.000001144
9 8 0 -375.0702609742 0.0000000000 0.000001171 0.000000419
10 9 0 -375.0702609742 0.0000000000 0.000000621 0.000000174
11 10 0 -375.0702609742 0.0000000000 0.000000179 0.000000043
12 11 0 -375.0702609742 0.0000000000 0.000000044 0.000000010
13 12 0 -375.0702609742 0.0000000000 0.000000000 0.000000004
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 5.7 SECONDS ( 0.4 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0702609742 AFTER 13 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 6.29 TOTAL CPU TIME = 219.5 ( 3.7 MIN)
TOTAL WALL CLOCK TIME= 284.2 SECONDS, CPU UTILIZATION IS 77.23%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.09 TOTAL CPU TIME = 219.5 ( 3.7 MIN)
TOTAL WALL CLOCK TIME= 284.2 SECONDS, CPU UTILIZATION IS 77.26%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.89 TOTAL CPU TIME = 225.4 ( 3.8 MIN)
TOTAL WALL CLOCK TIME= 289.9 SECONDS, CPU UTILIZATION IS 77.76%
NSERCH= 5 ENERGY= -375.0702610
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0097610 -0.0001072 0.0000504
2 C 6.0 -0.0097672 -0.0000105 0.0000288
3 O 8.0 0.0001562 -0.0008411 0.0000802
4 O 8.0 -0.0001211 -0.0009020 -0.0001197
5 O 8.0 0.0000976 0.0009542 -0.0001256
6 O 8.0 -0.0001265 0.0009067 0.0000859
MAXIMUM GRADIENT = 0.0097672 RMS GRADIENT = 0.0032834
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS 0.0002078764
PREDICTED ENERGY CHANGE WAS -0.0001238710 RATIO= -1.678
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.065914
TRIM/QA LAMBDA FOR NON-TS MODES = -0.00297735
TRIM/QA STEP HAS LENGTH = 0.050000
RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.8012817152 -0.0000035685 -0.0001274557
C 6.0 0.8012815362 -0.0000008401 -0.0000496656
O 8.0 -1.3668510113 -1.1064854598 -0.0196727829
O 8.0 1.3668546213 -1.1064894640 0.0194888739
O 8.0 -1.3668569487 1.1064914201 0.0193530859
O 8.0 1.3668534459 1.1064879123 -0.0195369420
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.6025633 * 1.2428004 * 2.4342373 * 1.2428137 *
2 C 1.6025633 * 0.0000000 2.4342334 * 1.2428080 * 2.4342403 *
3 O 1.2428004 * 2.4342334 * 0.0000000 2.7339861 * 2.2133210 *
4 O 2.4342373 * 1.2428080 * 2.7339861 * 0.0000000 3.5171670
5 O 1.2428137 * 2.4342403 * 2.2133210 * 3.5171670 0.0000000
6 O 2.4342371 * 1.2428068 * 3.5171567 2.2133215 * 2.7339870 *
6 O
1 C 2.4342371 *
2 C 1.2428068 *
3 O 3.5171567
4 O 2.2133215 *
5 O 2.7339870 *
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 225.4 ( 3.8 MIN)
TOTAL WALL CLOCK TIME= 289.9 SECONDS, CPU UTILIZATION IS 77.76%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6587341
440 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.95 TOTAL CPU TIME = 227.4 ( 3.8 MIN)
TOTAL WALL CLOCK TIME= 302.7 SECONDS, CPU UTILIZATION IS 75.12%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 1.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0703115271 -375.0703115271 0.010189097 0.003543871
2 1 0 -375.0704595663 -0.0001480393 0.003997746 0.000921282
3 2 0 -375.0704729337 -0.0000133674 0.000351095 0.000459065
4 3 0 -375.0704757317 -0.0000027980 0.000129643 0.000062425
5 4 0 -375.0704758391 -0.0000001074 0.000069779 0.000033977
6 5 0 -375.0704758712 -0.0000000320 0.000020187 0.000009408
7 6 0 -375.0704758732 -0.0000000020 0.000020054 0.000003766
8 7 0 -375.0704758737 -0.0000000005 0.000001991 0.000001122
9 8 0 -375.0704758737 0.0000000000 0.000001210 0.000000382
10 9 0 -375.0704758737 0.0000000000 0.000000633 0.000000167
11 10 0 -375.0704758737 0.0000000000 0.000000175 0.000000044
12 11 0 -375.0704758737 0.0000000000 0.000000000 0.000000009
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 5.2 SECONDS ( 0.4 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0704758737 AFTER 12 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 5.79 TOTAL CPU TIME = 233.2 ( 3.9 MIN)
TOTAL WALL CLOCK TIME= 309.1 SECONDS, CPU UTILIZATION IS 75.43%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.08 TOTAL CPU TIME = 233.3 ( 3.9 MIN)
TOTAL WALL CLOCK TIME= 309.1 SECONDS, CPU UTILIZATION IS 75.46%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.85 TOTAL CPU TIME = 239.1 ( 4.0 MIN)
TOTAL WALL CLOCK TIME= 314.9 SECONDS, CPU UTILIZATION IS 75.94%
NSERCH= 6 ENERGY= -375.0704759
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0005325 -0.0000142 0.0000012
2 C 6.0 -0.0005329 0.0000006 0.0000000
3 O 8.0 -0.0001947 -0.0001372 0.0001323
4 O 8.0 0.0001987 -0.0001451 -0.0001330
5 O 8.0 -0.0002015 0.0001514 -0.0001333
6 O 8.0 0.0001979 0.0001445 0.0001326
MAXIMUM GRADIENT = 0.0005329 RMS GRADIENT = 0.0002210
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0002148995
PREDICTED ENERGY CHANGE WAS -0.0002157768 RATIO= 0.996
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.116551
TRIM/QA LAMBDA FOR NON-TS MODES = -0.00036068
TRIM/QA STEP HAS LENGTH = 0.100000
RADIUS OF STEP TAKEN= 0.10000 CURRENT TRUST RADIUS= 0.10000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 7 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.8016632089 -0.0000072098 -0.0001374786
C 6.0 0.8016628424 -0.0000007246 -0.0000611336
O 8.0 -1.3680277004 -1.1060154568 -0.0460947539
O 8.0 1.3680315621 -1.1060209298 0.0459215885
O 8.0 -1.3680374047 1.1060244131 0.0457852562
O 8.0 1.3680338378 1.1060199079 -0.0459583652
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.6033261 * 1.2434368 * 2.4357675 * 1.2434607 *
2 C 1.6033261 * 0.0000000 2.4357637 * 1.2434503 * 2.4357735 *
3 O 1.2434368 * 2.4357637 * 0.0000000 2.7376061 * 2.2139472 *
4 O 2.4357675 * 1.2434503 * 2.7376061 * 0.0000000 3.5184113
5 O 1.2434607 * 2.4357735 * 2.2139472 * 3.5184113 0.0000000
6 O 2.4357711 * 1.2434486 * 3.5183992 2.2139482 * 2.7376089 *
6 O
1 C 2.4357711 *
2 C 1.2434486 *
3 O 3.5183992
4 O 2.2139482 *
5 O 2.7376089 *
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 239.1 ( 4.0 MIN)
TOTAL WALL CLOCK TIME= 314.9 SECONDS, CPU UTILIZATION IS 75.94%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6677785
446 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.96 TOTAL CPU TIME = 241.1 ( 4.0 MIN)
TOTAL WALL CLOCK TIME= 327.7 SECONDS, CPU UTILIZATION IS 73.57%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 1.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0693839641 -375.0693839641 0.007793326 0.006744370
2 1 0 -375.0703869754 -0.0010030113 0.004086842 0.002380191
3 2 0 -375.0705101272 -0.0001231519 0.000521837 0.000491356
4 3 0 -375.0705144109 -0.0000042837 0.000480718 0.000230090
5 4 0 -375.0705158420 -0.0000014311 0.000067770 0.000063460
6 5 0 -375.0705159480 -0.0000001060 0.000039962 0.000032784
7 6 0 -375.0705159734 -0.0000000255 0.000026786 0.000010330
8 7 0 -375.0705159768 -0.0000000034 0.000005960 0.000002956
9 8 0 -375.0705159771 -0.0000000003 0.000003070 0.000001600
10 9 0 -375.0705159772 0.0000000000 0.000001682 0.000000459
11 10 0 -375.0705159772 0.0000000000 0.000000607 0.000000092
12 11 0 -375.0705159772 0.0000000000 0.000000076 0.000000041
13 12 0 -375.0705159772 0.0000000000 0.000000000 0.000000006
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 5.8 SECONDS ( 0.4 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0705159772 AFTER 13 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 6.36 TOTAL CPU TIME = 247.4 ( 4.1 MIN)
TOTAL WALL CLOCK TIME= 334.7 SECONDS, CPU UTILIZATION IS 73.92%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.08 TOTAL CPU TIME = 247.5 ( 4.1 MIN)
TOTAL WALL CLOCK TIME= 334.7 SECONDS, CPU UTILIZATION IS 73.95%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.84 TOTAL CPU TIME = 253.4 ( 4.2 MIN)
TOTAL WALL CLOCK TIME= 340.5 SECONDS, CPU UTILIZATION IS 74.41%
NSERCH= 7 ENERGY= -375.0705160
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0012563 -0.0000258 -0.0000024
2 C 6.0 -0.0012572 0.0000010 -0.0000043
3 O 8.0 -0.0009147 -0.0009697 0.0002764
4 O 8.0 0.0009213 -0.0009835 -0.0002730
5 O 8.0 -0.0009264 0.0009949 -0.0002735
6 O 8.0 0.0009207 0.0009830 0.0002768
MAXIMUM GRADIENT = 0.0012572 RMS GRADIENT = 0.0007716
HESSIAN UPDATED USING THE BFGS FORMULA
WARNING! HEREDITARY POSITIVE DEFINITENESS ENDANGERED
LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.003585
*** THIS MODE HAS AN INCORRECT CURVATURE ***
THE COMPONENTS OF THIS MODE FOLLOWS:
-0.005121 -0.000047 0.000007 0.005120 -0.000005
0.000004 -0.008363 -0.016978 0.499624 0.008398
-0.017021 -0.499629 -0.008346 0.017044 -0.499631
0.008313 0.017008 0.499625
ACTUAL ENERGY CHANGE WAS -0.0000401035
PREDICTED ENERGY CHANGE WAS -0.0000148248 RATIO= 2.705
TRIM/QA LAMBDA FOR NON-TS MODES = -0.00994091
TRIM/QA STEP HAS LENGTH = 0.100000
RADIUS OF STEP TAKEN= 0.10000 CURRENT TRUST RADIUS= 0.10000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 8 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.8010539163 0.0000061556 -0.0001316112
C 6.0 0.8010540307 0.0000005130 -0.0000519193
O 8.0 -1.3659359055 -1.1046849671 -0.0724361923
O 8.0 1.3659316326 -1.1046796260 0.0722554379
O 8.0 -1.3659389500 1.1046766837 0.0721202864
O 8.0 1.3659430368 1.1046812408 -0.0723008880
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.6021079 * 1.2428444 * 2.4333921 * 1.2428244 *
2 C 1.6021079 * 0.0000000 2.4333958 * 1.2428328 * 2.4333879 *
3 O 1.2428444 * 2.4333958 * 0.0000000 2.7356966 * 2.2140857 *
4 O 2.4333921 * 1.2428328 * 2.7356966 * 0.0000000 3.5134559
5 O 1.2428244 * 2.4333879 * 2.2140857 * 3.5134559 0.0000000
6 O 2.4333909 * 1.2428351 * 3.5134686 2.2140849 * 2.7356967 *
6 O
1 C 2.4333909 *
2 C 1.2428351 *
3 O 3.5134686
4 O 2.2140849 *
5 O 2.7356967 *
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 253.4 ( 4.2 MIN)
TOTAL WALL CLOCK TIME= 340.5 SECONDS, CPU UTILIZATION IS 74.42%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6732851
449 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.96 TOTAL CPU TIME = 255.3 ( 4.3 MIN)
TOTAL WALL CLOCK TIME= 353.9 SECONDS, CPU UTILIZATION IS 72.14%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 1.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0694733315 -375.0694733315 0.007789839 0.006724768
2 1 0 -375.0704744242 -0.0010010927 0.004050949 0.002279193
3 2 0 -375.0705963939 -0.0001219697 0.000515294 0.000467682
4 3 0 -375.0706005744 -0.0000041805 0.000462098 0.000226829
5 4 0 -375.0706019941 -0.0000014198 0.000066304 0.000053113
6 5 0 -375.0706020580 -0.0000000639 0.000058693 0.000022370
7 6 0 -375.0706020717 -0.0000000138 0.000014190 0.000008851
8 7 0 -375.0706020737 -0.0000000019 0.000003253 0.000003328
9 8 0 -375.0706020739 -0.0000000003 0.000002644 0.000001128
10 9 0 -375.0706020740 0.0000000000 0.000000979 0.000000283
11 10 0 -375.0706020740 0.0000000000 0.000000252 0.000000141
12 11 0 -375.0706020740 0.0000000000 0.000000128 0.000000033
13 12 0 -375.0706020740 0.0000000000 0.000000000 0.000000007
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 5.8 SECONDS ( 0.4 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0706020740 AFTER 13 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 6.40 TOTAL CPU TIME = 261.7 ( 4.4 MIN)
TOTAL WALL CLOCK TIME= 360.3 SECONDS, CPU UTILIZATION IS 72.64%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.08 TOTAL CPU TIME = 261.8 ( 4.4 MIN)
TOTAL WALL CLOCK TIME= 360.3 SECONDS, CPU UTILIZATION IS 72.66%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.86 TOTAL CPU TIME = 267.7 ( 4.5 MIN)
TOTAL WALL CLOCK TIME= 366.1 SECONDS, CPU UTILIZATION IS 73.12%
NSERCH= 8 ENERGY= -375.0706021
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0000314 0.0000218 0.0000007
2 C 6.0 0.0000319 -0.0000018 0.0000000
3 O 8.0 0.0000503 -0.0003030 0.0004784
4 O 8.0 -0.0000559 -0.0002911 -0.0004788
5 O 8.0 0.0000601 0.0002818 -0.0004792
6 O 8.0 -0.0000549 0.0002924 0.0004789
MAXIMUM GRADIENT = 0.0004792 RMS GRADIENT = 0.0002660
HESSIAN UPDATED USING THE BFGS FORMULA
WARNING! HEREDITARY POSITIVE DEFINITENESS ENDANGERED
LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.003799
*** THIS MODE HAS AN INCORRECT CURVATURE ***
THE COMPONENTS OF THIS MODE FOLLOWS:
0.000871 -0.000251 -0.000106 -0.000876 -0.000027
-0.000080 -0.009477 0.025145 -0.499233 0.009655
0.024922 0.499328 -0.009708 -0.024798 0.499333
0.009535 -0.024991 -0.499241
ACTUAL ENERGY CHANGE WAS -0.0000860968
PREDICTED ENERGY CHANGE WAS -0.0000878911 RATIO= 0.980
TRIM/QA LAMBDA FOR NON-TS MODES = -0.00873799
TRIM/QA STEP HAS LENGTH = 0.200000
RADIUS OF STEP TAKEN= 0.20000 CURRENT TRUST RADIUS= 0.20000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 9 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.8009690262 -0.0000287483 -0.0001445924
C 6.0 0.8009684437 -0.0000028467 -0.0000613331
O 8.0 -1.3672138861 -1.1017713656 -0.1252529697
O 8.0 1.3672338581 -1.1017966451 0.1250835676
O 8.0 -1.3672472813 1.1018107758 0.1249492440
O 8.0 1.3672278201 1.1017888300 -0.1251188029
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.6019375 * 1.2450390 * 2.4352984 * 1.2451385 *
2 C 1.6019375 * 0.0000000 2.4352785 * 1.2450973 * 2.4353193 *
3 O 1.2450390 * 2.4352785 * 0.0000000 2.7458829 * 2.2177411 *
4 O 2.4352984 * 1.2450973 * 2.7458829 * 0.0000000 3.5118760
5 O 1.2451385 * 2.4353193 * 2.2177411 * 3.5118760 0.0000000
6 O 2.4353025 * 1.2450839 * 3.5118156 2.2177444 * 2.7458857 *
6 O
1 C 2.4353025 *
2 C 1.2450839 *
3 O 3.5118156
4 O 2.2177444 *
5 O 2.7458857 *
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 267.7 ( 4.5 MIN)
TOTAL WALL CLOCK TIME= 366.1 SECONDS, CPU UTILIZATION IS 73.12%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6807676
454 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.96 TOTAL CPU TIME = 269.6 ( 4.5 MIN)
TOTAL WALL CLOCK TIME= 379.5 SECONDS, CPU UTILIZATION IS 71.05%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 1.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0663048870 -375.0663048870 0.015268599 0.013439916
2 1 0 -375.0703151086 -0.0040102216 0.008066620 0.004498697
3 2 0 -375.0708117076 -0.0004965990 0.001023684 0.000853663
4 3 0 -375.0708292393 -0.0000175317 0.000930655 0.000454578
5 4 0 -375.0708351306 -0.0000058913 0.000145173 0.000181989
6 5 0 -375.0708357347 -0.0000006041 0.000100495 0.000053601
7 6 0 -375.0708358255 -0.0000000908 0.000056104 0.000020520
8 7 0 -375.0708358382 -0.0000000128 0.000011461 0.000006281
9 8 0 -375.0708358396 -0.0000000013 0.000006707 0.000003241
10 9 0 -375.0708358398 -0.0000000002 0.000003710 0.000000863
11 10 0 -375.0708358398 0.0000000000 0.000000544 0.000000373
12 11 0 -375.0708358398 0.0000000000 0.000000261 0.000000061
13 12 0 -375.0708358398 0.0000000000 0.000000060 0.000000014
14 13 0 -375.0708358398 0.0000000000 0.000000000 0.000000006
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 6.4 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0708358398 AFTER 14 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 6.97 TOTAL CPU TIME = 276.6 ( 4.6 MIN)
TOTAL WALL CLOCK TIME= 386.6 SECONDS, CPU UTILIZATION IS 71.56%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.09 TOTAL CPU TIME = 276.7 ( 4.6 MIN)
TOTAL WALL CLOCK TIME= 386.6 SECONDS, CPU UTILIZATION IS 71.58%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.82 TOTAL CPU TIME = 282.5 ( 4.7 MIN)
TOTAL WALL CLOCK TIME= 392.3 SECONDS, CPU UTILIZATION IS 72.01%
NSERCH= 9 ENERGY= -375.0708358
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0022823 -0.0001043 -0.0000151
2 C 6.0 -0.0022845 0.0000097 -0.0000042
3 O 8.0 -0.0017308 -0.0034236 0.0004571
4 O 8.0 0.0017594 -0.0034819 -0.0004472
5 O 8.0 -0.0017791 0.0035266 -0.0004425
6 O 8.0 0.0017527 0.0034737 0.0004518
MAXIMUM GRADIENT = 0.0035266 RMS GRADIENT = 0.0019990
HESSIAN UPDATED USING THE BFGS FORMULA
WARNING! HEREDITARY POSITIVE DEFINITENESS ENDANGERED
LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.625894
*** THIS MODE HAS AN INCORRECT CURVATURE ***
THE COMPONENTS OF THIS MODE FOLLOWS:
0.111963 -0.014042 -0.003038 -0.112284 0.000831
-0.001006 -0.292945 -0.386162 0.018032 0.298201
-0.395164 -0.015949 -0.300661 0.401230 -0.015201
0.295727 0.393307 0.017162
ACTUAL ENERGY CHANGE WAS -0.0002337658
PREDICTED ENERGY CHANGE WAS -0.0002738239 RATIO= 0.854
TRIM/QA LAMBDA FOR NON-TS MODES = -0.65456035
TRIM/QA STEP HAS LENGTH = 0.282843
RADIUS OF STEP TAKEN= 0.28284 CURRENT TRUST RADIUS= 0.28284
BEGINNING GEOMETRY SEARCH POINT NSERCH= 10 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.8183976106 0.0020759689 0.0003051167
C 6.0 0.8184452537 -0.0001301187 0.0000863471
O 8.0 -1.3238184409 -1.0437411665 -0.1282163434
O 8.0 1.3230578486 -1.0424226968 0.1277390928
O 8.0 -1.3227014739 1.0415284050 0.1274931709
O 8.0 1.3234143513 1.0426896082 -0.1279522706
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.6368444 * 1.1686323 * 2.3860110 * 1.1623083 *
2 C 1.6368444 * 0.0000000 2.3863946 * 1.1650334 * 2.3844904 *
3 O 1.1686323 * 2.3863946 * 0.0000000 2.6592234 * 2.1008898 *
4 O 2.3860110 * 1.1650334 * 2.6592234 * 0.0000000 3.3679214
5 O 1.1623083 * 2.3844904 * 2.1008898 * 3.3679214 0.0000000
6 O 2.3846772 * 1.1657018 * 3.3706134 2.1007312 * 2.6584173 *
6 O
1 C 2.3846772 *
2 C 1.1657018 *
3 O 3.3706134
4 O 2.1007312 *
5 O 2.6584173 *
6 O 0.0000000
* ... LESS THAN 3.000
**********************************************************************
THE HESSIAN WILL NOW BE RECOMPUTED FROM SCRATCH.
**********************************************************************
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.02 TOTAL CPU TIME = 282.5 ( 4.7 MIN)
TOTAL WALL CLOCK TIME= 392.3 SECONDS, CPU UTILIZATION IS 72.02%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7118390
475 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 2.16 TOTAL CPU TIME = 284.7 ( 4.7 MIN)
TOTAL WALL CLOCK TIME= 406.4 SECONDS, CPU UTILIZATION IS 70.05%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 1.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0072498065 -375.0072498065 0.078148121 0.027775947
2 1 0 -375.0242456486 -0.0169958420 0.057014802 0.008374924
3 2 0 -375.0255960937 -0.0013504452 0.011696572 0.003006802
4 3 0 -375.0256929985 -0.0000969048 0.003415462 0.000987670
5 4 0 -375.0257078627 -0.0000148642 0.001649561 0.000256066
6 5 0 -375.0257088827 -0.0000010200 0.000574033 0.000063164
7 6 0 -375.0257089235 -0.0000000408 0.000128857 0.000010606
8 7 0 -375.0257089272 -0.0000000037 0.000047223 0.000006861
9 8 0 -375.0257089285 -0.0000000012 0.000010315 0.000002574
10 9 0 -375.0257089286 -0.0000000001 0.000002708 0.000000989
11 10 0 -375.0257089286 0.0000000000 0.000000938 0.000000255
12 11 0 -375.0257089286 0.0000000000 0.000000219 0.000000127
13 12 0 -375.0257089286 0.0000000000 0.000000048 0.000000029
14 13 0 -375.0257089286 0.0000000000 0.000000029 0.000000015
15 14 0 -375.0257089286 0.0000000000 0.000000000 0.000000004
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.0 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0257089286 AFTER 15 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 7.59 TOTAL CPU TIME = 292.3 ( 4.9 MIN)
TOTAL WALL CLOCK TIME= 414.1 SECONDS, CPU UTILIZATION IS 70.59%
...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ......
STEP CPU TIME = 0.37 TOTAL CPU TIME = 292.7 ( 4.9 MIN)
TOTAL WALL CLOCK TIME= 414.7 SECONDS, CPU UTILIZATION IS 70.57%
THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 7399/ 1155 BLOCKS.
THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 36266
STEP CPU TIME = 74.00 TOTAL CPU TIME = 366.7 ( 6.1 MIN)
TOTAL WALL CLOCK TIME= 492.8 SECONDS, CPU UTILIZATION IS 74.40%
...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 366.7 ( 6.1 MIN)
TOTAL WALL CLOCK TIME= 492.8 SECONDS, CPU UTILIZATION IS 74.40%
SOLVING FOR 18 NUCLEAR RESPONSES AND 0 ELECTRIC FIELD RESPONSES
PRECONDITIONED CONJUGATE GRADIENT SOLVER CONV. TOLERANCE=5.00E-05
ITER RESPONSE ERROR IMPROVED
1 3.44515E-01 18
2 1.34730E-01 18
3 4.19399E-02 18
4 1.25834E-02 18
5 4.49635E-03 18
6 1.61481E-03 18
7 7.23052E-04 18
8 1.78395E-04 18
9 7.50814E-05 14
10 2.63376E-05 10
THE CPHF HAS CONVERGED AFTER 10 ITERATIONS.
IT REQUIRED 168 FOCK-LIKE BUILDS TO FIND THE 18 SYMMETRY UNIQUE RESPONSES.
...... DONE WITH CPHF CONTRIBUTIONS ......
STEP CPU TIME = 85.94 TOTAL CPU TIME = 452.6 ( 7.5 MIN)
TOTAL WALL CLOCK TIME= 579.8 SECONDS, CPU UTILIZATION IS 78.06%
NSERCH= 10 ENERGY= -375.0257089
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.1467438 0.0119194 0.0014008
2 C 6.0 0.1468838 -0.0011603 0.0000480
3 O 8.0 0.0745761 0.1399778 0.0175525
4 O 8.0 -0.0775717 0.1463883 -0.0182999
5 O 8.0 0.0800603 -0.1515936 -0.0189207
6 O 8.0 -0.0772048 -0.1455316 0.0182193
MAXIMUM GRADIENT = 0.1515936 RMS GRADIENT = 0.0924120
FORCE CONSTANT MATRIX NOT UPDATED --- HESSIAN WAS JUST RECALCULATED
LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.075524
*** THIS MODE HAS AN INCORRECT CURVATURE ***
THE COMPONENTS OF THIS MODE FOLLOWS:
-0.011694 -0.000733 0.033430 0.011716 -0.000904
0.026981 -0.003879 -0.057104 0.479139 0.012316
-0.063761 -0.509332 -0.009459 0.064562 -0.511758
0.001001 0.057939 0.481540
LOCAL CURVATURE 2 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.027549
*** THIS MODE HAS AN INCORRECT CURVATURE ***
THE COMPONENTS OF THIS MODE FOLLOWS:
0.001318 0.018399 0.558796 -0.000476 -0.018145
0.559365 0.098323 0.075199 -0.305411 0.097045
-0.068257 -0.252809 -0.098037 0.067634 -0.253416
-0.098174 -0.074830 -0.306525
LOCAL CURVATURE 3 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.009464
*** THIS MODE HAS AN INCORRECT CURVATURE ***
THE COMPONENTS OF THIS MODE FOLLOWS:
-0.003768 -0.154888 -0.006376 -0.001739 -0.154935
0.006862 -0.476267 0.074570 -0.046380 0.479189
0.077914 0.045826 0.482733 0.080434 -0.042440
-0.480148 0.076904 0.042509
ACTUAL ENERGY CHANGE WAS 0.0451269112
PREDICTED ENERGY CHANGE WAS -0.0273323556 RATIO= -1.651
TRIM/QA LAMBDA FOR NON-TS MODES = -0.82201760
TRIM/QA STEP HAS LENGTH = 0.141421
RADIUS OF STEP TAKEN= 0.14142 CURRENT TRUST RADIUS= 0.14142
BEGINNING GEOMETRY SEARCH POINT NSERCH= 11 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7932839807 0.0008979413 0.0001335411
C 6.0 0.7932928185 0.0000006717 0.0000684335
O 8.0 -1.3395860573 -1.0715905304 -0.1322711957
O 8.0 1.3391378489 -1.0709263501 0.1318936233
O 8.0 -1.3390310840 1.0705168239 0.1317122997
O 8.0 1.3394703828 1.0711014436 -0.1320815883
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5865771 * 1.2108710 * 2.3902700 * 1.2079890 *
2 C 1.5865771 * 0.0000000 2.3906053 * 1.2092185 * 2.3895900 *
3 O 1.2108710 * 2.3906053 * 0.0000000 2.6917179 * 2.1583122 *
4 O 2.3902700 * 1.2092185 * 2.6917179 * 0.0000000 3.4290476
5 O 1.2079890 * 2.3895900 * 2.1583122 * 3.4290476 0.0000000
6 O 2.3898656 * 1.2095579 * 3.4305207 2.1582322 * 2.6914601 *
6 O
1 C 2.3898656 *
2 C 1.2095579 *
3 O 3.4305207
4 O 2.1582322 *
5 O 2.6914601 *
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 452.6 ( 7.5 MIN)
TOTAL WALL CLOCK TIME= 579.8 SECONDS, CPU UTILIZATION IS 78.06%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7017160
468 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 2.00 TOTAL CPU TIME = 454.6 ( 7.6 MIN)
TOTAL WALL CLOCK TIME= 589.4 SECONDS, CPU UTILIZATION IS 77.13%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 2.00E-07
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0554533408 -375.0554533408 0.073693069 0.018291549
2 1 0 -375.0621841517 -0.0067308108 0.035105143 0.004853628
3 2 0 -375.0628431976 -0.0006590460 0.002370766 0.001574282
4 3 0 -375.0628824205 -0.0000392229 0.000749171 0.000526636
5 4 0 -375.0628861627 -0.0000037422 0.000430617 0.000127303
6 5 0 -375.0628864632 -0.0000003005 0.000086827 0.000034374
7 6 0 -375.0628864884 -0.0000000251 0.000017221 0.000006424
8 7 0 -375.0628864899 -0.0000000015 0.000011341 0.000003156
9 8 0 -375.0628864902 -0.0000000003 0.000001807 0.000000959
10 9 0 -375.0628864902 0.0000000000 0.000000894 0.000000252
11 10 0 -375.0628864902 0.0000000000 0.000000264 0.000000127
12 11 0 -375.0628864902 0.0000000000 0.000000125 0.000000041
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 6.1 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0628864902 AFTER 12 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 6.17 TOTAL CPU TIME = 460.8 ( 7.7 MIN)
TOTAL WALL CLOCK TIME= 595.8 SECONDS, CPU UTILIZATION IS 77.33%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.08 TOTAL CPU TIME = 460.9 ( 7.7 MIN)
TOTAL WALL CLOCK TIME= 595.8 SECONDS, CPU UTILIZATION IS 77.35%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 6.03 TOTAL CPU TIME = 466.9 ( 7.8 MIN)
TOTAL WALL CLOCK TIME= 602.2 SECONDS, CPU UTILIZATION IS 77.53%
NSERCH= 11 ENERGY= -375.0628865
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0447825 0.0039779 0.0005078
2 C 6.0 0.0448316 -0.0003940 0.0000403
3 O 8.0 0.0284138 0.0548430 0.0076105
4 O 8.0 -0.0294462 0.0570020 -0.0078935
5 O 8.0 0.0302696 -0.0587260 -0.0081021
6 O 8.0 -0.0292862 -0.0567030 0.0078369
MAXIMUM GRADIENT = 0.0587260 RMS GRADIENT = 0.0338692
HESSIAN UPDATED USING THE BFGS FORMULA
LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.075527
*** THIS MODE HAS AN INCORRECT CURVATURE ***
THE COMPONENTS OF THIS MODE FOLLOWS:
-0.011443 -0.000744 0.033438 0.011465 -0.000913
0.026957 -0.004104 -0.057435 0.479179 0.012492
-0.064141 -0.509371 -0.009589 0.064951 -0.511624
0.001179 0.058282 0.481421
LOCAL CURVATURE 2 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.027522
*** THIS MODE HAS AN INCORRECT CURVATURE ***
THE COMPONENTS OF THIS MODE FOLLOWS:
0.001299 0.018598 0.558879 -0.000465 -0.018334
0.559460 0.097483 0.075870 -0.305670 0.096150
-0.068915 -0.253068 -0.097168 0.068240 -0.253263
-0.097299 -0.075458 -0.306338
LOCAL CURVATURE 3 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.009448
*** THIS MODE HAS AN INCORRECT CURVATURE ***
THE COMPONENTS OF THIS MODE FOLLOWS:
-0.003683 -0.154914 -0.006597 -0.001823 -0.154961
0.007115 -0.476226 0.074502 -0.047376 0.479144
0.077825 0.046760 0.482587 0.080542 -0.043329
-0.480000 0.077005 0.043427
ACTUAL ENERGY CHANGE WAS -0.0371775616
PREDICTED ENERGY CHANGE WAS -0.0358733104 RATIO= 1.036
TRIM/QA LAMBDA FOR NON-TS MODES = -0.08271631
TRIM/QA STEP HAS LENGTH = 0.282843
RADIUS OF STEP TAKEN= 0.28284 CURRENT TRUST RADIUS= 0.28284
BEGINNING GEOMETRY SEARCH POINT NSERCH= 12 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7948404724 0.0003713091 -0.0045030623
C 6.0 0.7948342027 0.0001122095 -0.0035649212
O 8.0 -1.3565503847 -1.0839282318 -0.2019136211
O 8.0 1.3551415052 -1.0826982271 0.2056735490
O 8.0 -1.3551268554 1.0824736305 0.2058003403
O 8.0 1.3565419328 1.0836693098 -0.2020371713
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5896750 * 1.2370103 * 2.4165340 * 1.2365653 *
2 C 1.5896750 * 0.0000000 2.4172177 * 1.2370139 * 2.4161276 *
3 O 1.2370103 * 2.4172177 * 0.0000000 2.7421528 * 2.2044341 *
4 O 2.4165340 * 1.2370139 * 2.7421528 * 0.0000000 3.4689370
5 O 1.2365653 * 2.4161276 * 2.2044341 * 3.4689370 0.0000000
6 O 2.4168162 * 1.2365285 * 3.4726573 2.2043998 * 2.7421671 *
6 O
1 C 2.4168162 *
2 C 1.2365285 *
3 O 3.4726573
4 O 2.2043998 *
5 O 2.7421671 *
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 466.9 ( 7.8 MIN)
TOTAL WALL CLOCK TIME= 602.2 SECONDS, CPU UTILIZATION IS 77.53%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6985450
466 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.98 TOTAL CPU TIME = 468.9 ( 7.8 MIN)
TOTAL WALL CLOCK TIME= 615.7 SECONDS, CPU UTILIZATION IS 76.16%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 2.00E-07
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0611482280 -375.0611482280 0.026526023 0.018311307
2 1 0 -375.0700156666 -0.0088674386 0.014742356 0.006572453
3 2 0 -375.0711312152 -0.0011155486 0.002221569 0.001407688
4 3 0 -375.0711912132 -0.0000599980 0.001007716 0.000707978
5 4 0 -375.0712063081 -0.0000150949 0.000523279 0.000305316
6 5 0 -375.0712091049 -0.0000027969 0.000130297 0.000084200
7 6 0 -375.0712093743 -0.0000002693 0.000100213 0.000049135
8 7 0 -375.0712094188 -0.0000000446 0.000030358 0.000011213
9 8 0 -375.0712094236 -0.0000000048 0.000009076 0.000004784
10 9 0 -375.0712094249 -0.0000000012 0.000007115 0.000002244
11 10 0 -375.0712094250 -0.0000000001 0.000002378 0.000000522
12 11 0 -375.0712094250 0.0000000000 0.000000648 0.000000173
13 12 0 -375.0712094250 0.0000000000 0.000000169 0.000000057
14 13 0 -375.0712094250 0.0000000000 0.000000076 0.000000042
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.1 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0712094250 AFTER 14 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 7.17 TOTAL CPU TIME = 476.1 ( 7.9 MIN)
TOTAL WALL CLOCK TIME= 623.4 SECONDS, CPU UTILIZATION IS 76.37%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.08 TOTAL CPU TIME = 476.1 ( 7.9 MIN)
TOTAL WALL CLOCK TIME= 623.4 SECONDS, CPU UTILIZATION IS 76.38%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.88 TOTAL CPU TIME = 482.0 ( 8.0 MIN)
TOTAL WALL CLOCK TIME= 629.1 SECONDS, CPU UTILIZATION IS 76.62%
NSERCH= 12 ENERGY= -375.0712094
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0070565 0.0009708 -0.0015037
2 C 6.0 0.0070671 0.0002147 -0.0009197
3 O 8.0 0.0054754 0.0093384 0.0038441
4 O 8.0 -0.0054000 0.0095253 -0.0026343
5 O 8.0 0.0056659 -0.0100928 -0.0025049
6 O 8.0 -0.0057520 -0.0099564 0.0037185
MAXIMUM GRADIENT = 0.0100928 RMS GRADIENT = 0.0060042
HESSIAN UPDATED USING THE BFGS FORMULA
LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.413264
*** THIS MODE HAS AN INCORRECT CURVATURE ***
THE COMPONENTS OF THIS MODE FOLLOWS:
0.097372 -0.011722 0.053256 -0.097513 0.001238
0.042151 -0.115152 -0.287480 0.350065 0.125620
-0.300209 -0.397707 -0.126196 0.305019 -0.400885
0.115870 0.293155 0.353121
LOCAL CURVATURE 2 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.027408
*** THIS MODE HAS AN INCORRECT CURVATURE ***
THE COMPONENTS OF THIS MODE FOLLOWS:
0.001349 0.018515 0.555705 -0.000353 -0.018199
0.556788 0.092187 0.072280 -0.334631 0.100673
-0.072195 -0.221284 -0.102308 0.071270 -0.221125
-0.091548 -0.071672 -0.335453
LOCAL CURVATURE 3 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.009081
*** THIS MODE HAS AN INCORRECT CURVATURE ***
THE COMPONENTS OF THIS MODE FOLLOWS:
-0.003645 -0.155073 -0.015171 -0.001809 -0.155143
0.016127 -0.473426 0.074777 -0.069713 0.476393
0.077869 0.067848 0.479882 0.080500 -0.064972
-0.477396 0.077069 0.065881
ACTUAL ENERGY CHANGE WAS -0.0083229348
PREDICTED ENERGY CHANGE WAS -0.0097617265 RATIO= 0.853
TRIM/QA LAMBDA FOR NON-TS MODES = -0.44089433
TRIM/QA STEP HAS LENGTH = 0.400000
RADIUS OF STEP TAKEN= 0.40000 CURRENT TRUST RADIUS= 0.40000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 13 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7724480551 -0.0025070692 0.0085108863
C 6.0 0.7724104418 0.0004691405 0.0066071883
O 8.0 -1.3836249975 -1.1486488322 -0.1333884445
O 8.0 1.3844525176 -1.1502873913 0.1255703784
O 8.0 -1.3846220889 1.1512195445 0.1248888133
O 8.0 1.3838321103 1.1497546077 -0.1327337084
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5448625 * 1.3066421 * 2.4460831 * 1.3112536 *
2 C 1.5448625 * 0.0000000 2.4471534 * 1.3088118 * 2.4476532 *
3 O 1.3066421 * 2.4471534 * 0.0000000 2.7801647 * 2.3143255 *
4 O 2.4460831 * 1.3088118 * 2.7801647 * 0.0000000 3.6006539
5 O 1.3112536 * 2.4476532 * 2.3143255 * 3.6006539 0.0000000
6 O 2.4489184 * 1.3092400 * 3.5974265 2.3145009 * 2.7804155 *
6 O
1 C 2.4489184 *
2 C 1.3092400 *
3 O 3.5974265
4 O 2.3145009 *
5 O 2.7804155 *
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 482.0 ( 8.0 MIN)
TOTAL WALL CLOCK TIME= 629.1 SECONDS, CPU UTILIZATION IS 76.62%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6770300
452 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.94 TOTAL CPU TIME = 484.0 ( 8.1 MIN)
TOTAL WALL CLOCK TIME= 642.6 SECONDS, CPU UTILIZATION IS 75.32%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 5.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0216225093 -375.0216225093 0.061405614 0.022102994
2 1 0 -375.0430830648 -0.0214605556 0.029691201 0.007324283
3 2 0 -375.0460466835 -0.0029636187 0.005046517 0.003349925
4 3 0 -375.0463018027 -0.0002551191 0.002280123 0.001924053
5 4 0 -375.0463481413 -0.0000463386 0.000899489 0.000620793
6 5 0 -375.0463591648 -0.0000110236 0.000513576 0.000295452
7 6 0 -375.0463614260 -0.0000022611 0.000283655 0.000100531
8 7 0 -375.0463617884 -0.0000003625 0.000108372 0.000057115
9 8 0 -375.0463618322 -0.0000000437 0.000035165 0.000014193
10 9 0 -375.0463618418 -0.0000000097 0.000013824 0.000006356
11 10 0 -375.0463618432 -0.0000000014 0.000008350 0.000002414
12 11 0 -375.0463618435 -0.0000000002 0.000001651 0.000000593
13 12 0 -375.0463618435 0.0000000000 0.000000732 0.000000309
14 13 0 -375.0463618435 0.0000000000 0.000000190 0.000000151
15 14 0 -375.0463618435 0.0000000000 0.000000091 0.000000065
16 15 0 -375.0463618435 0.0000000000 0.000000019 0.000000014
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.8 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0463618435 AFTER 16 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 7.92 TOTAL CPU TIME = 491.9 ( 8.2 MIN)
TOTAL WALL CLOCK TIME= 650.9 SECONDS, CPU UTILIZATION IS 75.57%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.09 TOTAL CPU TIME = 492.0 ( 8.2 MIN)
TOTAL WALL CLOCK TIME= 650.9 SECONDS, CPU UTILIZATION IS 75.59%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.65 TOTAL CPU TIME = 497.6 ( 8.3 MIN)
TOTAL WALL CLOCK TIME= 656.6 SECONDS, CPU UTILIZATION IS 75.78%
NSERCH= 13 ENERGY= -375.0463618
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0967832 -0.0042381 0.0044760
2 C 6.0 -0.0968729 0.0006543 0.0029645
3 O 8.0 -0.0417869 -0.0759845 -0.0095547
4 O 8.0 0.0419438 -0.0776498 0.0058603
5 O 8.0 -0.0425700 0.0793407 0.0053876
6 O 8.0 0.0425028 0.0778775 -0.0091337
MAXIMUM GRADIENT = 0.0968729 RMS GRADIENT = 0.0528750
HESSIAN UPDATED USING THE BFGS FORMULA
LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.027254
*** THIS MODE HAS AN INCORRECT CURVATURE ***
THE COMPONENTS OF THIS MODE FOLLOWS:
0.007587 -0.020068 -0.550674 -0.008372 0.018983
-0.552881 -0.099773 -0.097132 0.357253 -0.088362
0.049199 0.195174 0.089380 -0.048063 0.193868
0.099539 0.097081 0.357258
LOCAL CURVATURE 2 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.009487
*** THIS MODE HAS AN INCORRECT CURVATURE ***
THE COMPONENTS OF THIS MODE FOLLOWS:
-0.003853 -0.154871 -0.005645 -0.001697 -0.154946
0.006000 -0.476198 0.074841 -0.044478 0.479093
0.078369 0.045387 0.483074 0.080172 -0.041941
-0.480418 0.076435 0.040676
ACTUAL ENERGY CHANGE WAS 0.0248475815
PREDICTED ENERGY CHANGE WAS -0.0377696966 RATIO= -0.658
TRIM/QA LAMBDA FOR NON-TS MODES = -0.17391753
TRIM/QA STEP HAS LENGTH = 0.200000
RADIUS OF STEP TAKEN= 0.20000 CURRENT TRUST RADIUS= 0.20000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 14 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7972183889 -0.0007176226 0.0027281635
C 6.0 0.7972108447 0.0001031844 0.0022623809
O 8.0 -1.3690299928 -1.1102382505 -0.1570487213
O 8.0 1.3691977466 -1.1106635042 0.1542853116
O 8.0 -1.3691976114 1.1109396605 0.1540175215
O 8.0 1.3690373301 1.1105765323 -0.1567895427
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5944295 * 1.2583852 * 2.4389154 * 1.2592977 *
2 C 1.5944295 * 0.0000000 2.4394338 * 1.2586034 * 2.4393263 *
3 O 1.2583852 * 2.4394338 * 0.0000000 2.7558701 * 2.2428539 *
4 O 2.4389154 * 1.2586034 * 2.7558701 * 0.0000000 3.5262345
5 O 1.2592977 * 2.4393263 * 2.2428539 * 3.5262345 0.0000000
6 O 2.4398943 * 1.2591402 * 3.5254831 2.2429166 * 2.7558178 *
6 O
1 C 2.4398943 *
2 C 1.2591402 *
3 O 3.5254831
4 O 2.2429166 *
5 O 2.7558178 *
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.02 TOTAL CPU TIME = 497.6 ( 8.3 MIN)
TOTAL WALL CLOCK TIME= 656.6 SECONDS, CPU UTILIZATION IS 75.79%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6866979
458 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.96 TOTAL CPU TIME = 499.6 ( 8.3 MIN)
TOTAL WALL CLOCK TIME= 670.1 SECONDS, CPU UTILIZATION IS 74.56%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 2.00E-07
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0608865428 -375.0608865428 0.048578920 0.015671590
2 1 0 -375.0686745873 -0.0077880445 0.024924312 0.005418221
3 2 0 -375.0693761654 -0.0007015781 0.004210613 0.003226370
4 3 0 -375.0694928835 -0.0001167180 0.001060643 0.000884404
5 4 0 -375.0695030995 -0.0000102160 0.000679989 0.000195656
6 5 0 -375.0695043810 -0.0000012815 0.000225017 0.000088044
7 6 0 -375.0695046044 -0.0000002234 0.000058112 0.000029679
8 7 0 -375.0695046299 -0.0000000255 0.000064295 0.000012579
9 8 0 -375.0695046356 -0.0000000057 0.000009269 0.000005645
10 9 0 -375.0695046365 -0.0000000009 0.000002983 0.000001072
11 10 0 -375.0695046366 0.0000000000 0.000001966 0.000000545
12 11 0 -375.0695046366 0.0000000000 0.000000425 0.000000254
13 12 0 -375.0695046366 0.0000000000 0.000000184 0.000000090
14 13 0 -375.0695046366 0.0000000000 0.000000096 0.000000037
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 6.9 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0695046366 AFTER 14 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 7.03 TOTAL CPU TIME = 506.6 ( 8.4 MIN)
TOTAL WALL CLOCK TIME= 677.1 SECONDS, CPU UTILIZATION IS 74.82%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.09 TOTAL CPU TIME = 506.7 ( 8.4 MIN)
TOTAL WALL CLOCK TIME= 677.1 SECONDS, CPU UTILIZATION IS 74.83%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.77 TOTAL CPU TIME = 512.5 ( 8.5 MIN)
TOTAL WALL CLOCK TIME= 682.9 SECONDS, CPU UTILIZATION IS 75.05%
NSERCH= 14 ENERGY= -375.0695046
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0199535 -0.0013575 0.0011375
2 C 6.0 -0.0199855 -0.0001434 0.0008191
3 O 8.0 -0.0103828 -0.0228264 -0.0026620
4 O 8.0 0.0102893 -0.0231403 0.0016920
5 O 8.0 -0.0105886 0.0238478 0.0016214
6 O 8.0 0.0107141 0.0236198 -0.0026081
MAXIMUM GRADIENT = 0.0238478 RMS GRADIENT = 0.0138333
HESSIAN UPDATED USING THE BFGS FORMULA
LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.027309
*** THIS MODE HAS AN INCORRECT CURVATURE ***
THE COMPONENTS OF THIS MODE FOLLOWS:
0.005812 -0.019643 -0.551005 -0.006681 0.018592
-0.553085 -0.100076 -0.093623 0.355987 -0.090586
0.050890 0.196189 0.091836 -0.049734 0.195361
0.099695 0.093517 0.356552
LOCAL CURVATURE 2 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.009337
*** THIS MODE HAS AN INCORRECT CURVATURE ***
THE COMPONENTS OF THIS MODE FOLLOWS:
-0.003772 -0.154980 -0.009120 -0.001736 -0.155056
0.009674 -0.475318 0.074919 -0.053658 0.478239
0.078272 0.053420 0.482110 0.080221 -0.049925
-0.479523 0.076623 0.049608
ACTUAL ENERGY CHANGE WAS -0.0231427931
PREDICTED ENERGY CHANGE WAS -0.0212917671 RATIO= 1.087
TRIM/QA LAMBDA FOR NON-TS MODES = -0.02769146
TRIM/QA STEP HAS LENGTH = 0.400000
RADIUS OF STEP TAKEN= 0.40000 CURRENT TRUST RADIUS= 0.40000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 15 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7986679087 0.0043418225 0.1141300557
C 6.0 0.7988521129 -0.0038210920 0.1145339268
O 8.0 -1.3410505230 -1.0724932105 -0.2372839646
O 8.0 1.3806074747 -1.1024331126 0.1226515119
O 8.0 -1.3815045334 1.1020412236 0.1227611900
O 8.0 1.3417633057 1.0723643690 -0.2373376065
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5975409 * 1.2558839 * 2.4442309 * 1.2428664 *
2 C 1.5975409 * 0.0000000 2.4176475 * 1.2431627 * 2.4447810 *
3 O 1.2558839 * 2.4176475 * 0.0000000 2.7455186 * 2.2045111 *
4 O 2.4442309 * 1.2431627 * 2.7455186 * 0.0000000 3.5339737
5 O 1.2428664 * 2.4447810 * 2.2045111 * 3.5339737 0.0000000
6 O 2.4177774 * 1.2556836 * 3.4348077 2.2047324 * 2.7471330 *
6 O
1 C 2.4177774 *
2 C 1.2556836 *
3 O 3.4348077
4 O 2.2047324 *
5 O 2.7471330 *
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.02 TOTAL CPU TIME = 512.5 ( 8.5 MIN)
TOTAL WALL CLOCK TIME= 682.9 SECONDS, CPU UTILIZATION IS 75.05%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6939287
463 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.98 TOTAL CPU TIME = 514.5 ( 8.6 MIN)
TOTAL WALL CLOCK TIME= 696.3 SECONDS, CPU UTILIZATION IS 73.89%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 5.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0086599610 -375.0086599610 0.080541751 0.035666896
2 1 0 -375.0511852610 -0.0425253000 0.029894997 0.016342285
3 2 0 -375.0577234877 -0.0065382267 0.008124288 0.006222931
4 3 0 -375.0582042137 -0.0004807261 0.003592060 0.002024067
5 4 0 -375.0584186938 -0.0002144800 0.002392955 0.000957863
6 5 0 -375.0584569676 -0.0000382739 0.000395014 0.000193456
7 6 0 -375.0584586396 -0.0000016720 0.000270968 0.000160604
8 7 0 -375.0584589800 -0.0000003404 0.000060263 0.000039522
9 8 0 -375.0584590154 -0.0000000354 0.000017104 0.000011606
10 9 0 -375.0584590190 -0.0000000036 0.000007956 0.000003745
11 10 0 -375.0584590193 -0.0000000003 0.000002158 0.000000486
12 11 0 -375.0584590193 0.0000000000 0.000000798 0.000000285
13 12 0 -375.0584590193 0.0000000000 0.000000333 0.000000118
14 13 0 -375.0584590193 0.0000000000 0.000000139 0.000000047
15 14 0 -375.0584590193 0.0000000000 0.000000037 0.000000016
16 15 0 -375.0584590193 0.0000000000 0.000000000 0.000000005
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.5 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0584590193 AFTER 16 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 8.11 TOTAL CPU TIME = 522.6 ( 8.7 MIN)
TOTAL WALL CLOCK TIME= 704.6 SECONDS, CPU UTILIZATION IS 74.17%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.08 TOTAL CPU TIME = 522.7 ( 8.7 MIN)
TOTAL WALL CLOCK TIME= 705.3 SECONDS, CPU UTILIZATION IS 74.11%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.84 TOTAL CPU TIME = 528.5 ( 8.8 MIN)
TOTAL WALL CLOCK TIME= 711.0 SECONDS, CPU UTILIZATION IS 74.33%
NSERCH= 15 ENERGY= -375.0584590
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0120184 0.0056940 0.0427067
2 C 6.0 -0.0119178 -0.0049924 0.0429676
3 O 8.0 -0.0079973 -0.0065700 -0.0211335
4 O 8.0 0.0033827 0.0001045 -0.0217242
5 O 8.0 -0.0033896 -0.0005628 -0.0216329
6 O 8.0 0.0079036 0.0063267 -0.0211837
MAXIMUM GRADIENT = 0.0429676 RMS GRADIENT = 0.0183819
HESSIAN UPDATED USING THE BFGS FORMULA
LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.009253
*** THIS MODE HAS AN INCORRECT CURVATURE ***
THE COMPONENTS OF THIS MODE FOLLOWS:
0.004020 0.155001 0.010750 0.001939 0.155142
-0.013933 0.473805 -0.074026 0.051421 -0.477411
-0.079903 -0.071594 -0.481048 -0.081473 0.068590
0.478694 -0.074740 -0.045233
ACTUAL ENERGY CHANGE WAS 0.0110456173
PREDICTED ENERGY CHANGE WAS -0.0041350042 RATIO= -2.671
TRIM/QA LAMBDA FOR NON-TS MODES = -0.13050275
TRIM/QA STEP HAS LENGTH = 0.200000
RADIUS OF STEP TAKEN= 0.20000 CURRENT TRUST RADIUS= 0.20000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 16 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7985921991 0.0059664720 0.0551062689
C 6.0 0.7986607178 -0.0059737553 0.0548770387
O 8.0 -1.3469328534 -1.0868422584 -0.2039744058
O 8.0 1.3770878778 -1.1078145231 0.1486960447
O 8.0 -1.3777564200 1.1077220902 0.1485873164
O 8.0 1.3475328051 1.0869419746 -0.2038371494
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5972976 * 1.2498125 * 2.4459867 * 1.2482129 *
2 C 1.5972976 * 0.0000000 2.4163718 * 1.2479716 * 2.4466082 *
3 O 1.2498125 * 2.4163718 * 0.0000000 2.7468355 * 2.2229176 *
4 O 2.4459867 * 1.2479716 * 2.7468355 * 0.0000000 3.5352185
5 O 1.2482129 * 2.4466082 * 2.2229176 * 3.5352185 0.0000000
6 O 2.4169014 * 1.2500634 * 3.4620056 2.2230855 * 2.7480604 *
6 O
1 C 2.4169014 *
2 C 1.2500634 *
3 O 3.4620056
4 O 2.2230855 *
5 O 2.7480604 *
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 528.5 ( 8.8 MIN)
TOTAL WALL CLOCK TIME= 711.0 SECONDS, CPU UTILIZATION IS 74.33%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6962382
465 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.99 TOTAL CPU TIME = 530.5 ( 8.8 MIN)
TOTAL WALL CLOCK TIME= 724.5 SECONDS, CPU UTILIZATION IS 73.23%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 5.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0546627048 -375.0546627048 0.041990445 0.019189551
2 1 0 -375.0662672880 -0.0116045831 0.012705498 0.008362700
3 2 0 -375.0680112642 -0.0017439763 0.002546487 0.003220191
4 3 0 -375.0681188201 -0.0001075559 0.002327686 0.001277917
5 4 0 -375.0681730205 -0.0000542004 0.001085674 0.000402649
6 5 0 -375.0681777825 -0.0000047620 0.000190030 0.000081489
7 6 0 -375.0681780319 -0.0000002493 0.000062503 0.000030190
8 7 0 -375.0681780565 -0.0000000246 0.000019030 0.000014162
9 8 0 -375.0681780598 -0.0000000033 0.000005035 0.000003524
10 9 0 -375.0681780601 -0.0000000003 0.000003958 0.000001576
11 10 0 -375.0681780602 -0.0000000001 0.000001492 0.000000267
12 11 0 -375.0681780602 0.0000000000 0.000000533 0.000000162
13 12 0 -375.0681780602 0.0000000000 0.000000119 0.000000063
14 13 0 -375.0681780602 0.0000000000 0.000000054 0.000000019
15 14 0 -375.0681780602 0.0000000000 0.000000000 0.000000007
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.0 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0681780602 AFTER 15 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 7.63 TOTAL CPU TIME = 538.1 ( 9.0 MIN)
TOTAL WALL CLOCK TIME= 732.2 SECONDS, CPU UTILIZATION IS 73.50%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.08 TOTAL CPU TIME = 538.2 ( 9.0 MIN)
TOTAL WALL CLOCK TIME= 732.2 SECONDS, CPU UTILIZATION IS 73.51%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.84 TOTAL CPU TIME = 544.1 ( 9.1 MIN)
TOTAL WALL CLOCK TIME= 737.9 SECONDS, CPU UTILIZATION IS 73.73%
NSERCH= 16 ENERGY= -375.0681781
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0069287 0.0019843 0.0188718
2 C 6.0 -0.0068744 -0.0024418 0.0186964
3 O 8.0 -0.0020072 -0.0078877 -0.0093867
4 O 8.0 0.0047355 -0.0087047 -0.0093710
5 O 8.0 -0.0049482 0.0088749 -0.0094263
6 O 8.0 0.0021657 0.0081749 -0.0093842
MAXIMUM GRADIENT = 0.0188718 RMS GRADIENT = 0.0091376
HESSIAN UPDATED USING THE BFGS FORMULA
LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.009239
*** THIS MODE HAS AN INCORRECT CURVATURE ***
THE COMPONENTS OF THIS MODE FOLLOWS:
0.003898 0.154984 0.010456 0.001819 0.155158
-0.013542 0.474126 -0.074715 0.056339 -0.477624
-0.079007 -0.064539 -0.481182 -0.080805 0.061581
0.478964 -0.075616 -0.050296
ACTUAL ENERGY CHANGE WAS -0.0097190409
PREDICTED ENERGY CHANGE WAS -0.0095530608 RATIO= 1.017
TRIM/QA LAMBDA FOR NON-TS MODES = -0.00924238
TRIM/QA STEP HAS LENGTH = 0.399996
RADIUS OF STEP TAKEN= 0.40000 CURRENT TRUST RADIUS= 0.40000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 17 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7967520430 -0.0295797451 0.0095128482
C 6.0 0.7955632064 -0.0312180411 0.0140958996
O 8.0 -1.4561241409 -1.0820681711 -0.1952732615
O 8.0 1.4646547494 -1.0871364060 0.1850783439
O 8.0 -1.2776743197 1.1184526307 0.1603407232
O 8.0 1.2703324760 1.1115497326 -0.1742994400
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5923227 * 1.2587457 * 2.5026406 * 1.2537997 *
2 C 1.5923227 * 0.0000000 2.4936354 * 1.2616981 * 2.3751724 *
3 O 1.2587457 * 2.4936354 * 0.0000000 2.9454443 * 2.2362016 *
4 O 2.5026406 * 1.2616981 * 2.9454443 * 0.0000000 3.5193186
5 O 1.2537997 * 2.3751724 * 2.2362016 * 3.5193186 0.0000000
6 O 2.3682909 * 1.2517255 * 3.4994235 2.2363216 * 2.5698969 *
6 O
1 C 2.3682909 *
2 C 1.2517255 *
3 O 3.4994235
4 O 2.2363216 *
5 O 2.5698969 *
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 544.1 ( 9.1 MIN)
TOTAL WALL CLOCK TIME= 737.9 SECONDS, CPU UTILIZATION IS 73.73%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6968015
465 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.97 TOTAL CPU TIME = 546.1 ( 9.1 MIN)
TOTAL WALL CLOCK TIME= 752.0 SECONDS, CPU UTILIZATION IS 72.61%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 5.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0441098124 -375.0441098124 0.039378917 0.024300793
2 1 0 -375.0631957877 -0.0190859753 0.011740155 0.007239506
3 2 0 -375.0653351832 -0.0021393955 0.006365793 0.002743694
4 3 0 -375.0654741897 -0.0001390065 0.001481016 0.001192315
5 4 0 -375.0655255260 -0.0000513363 0.001456445 0.000824459
6 5 0 -375.0655392027 -0.0000136767 0.000486309 0.000232325
7 6 0 -375.0655404422 -0.0000012395 0.000181225 0.000095736
8 7 0 -375.0655406537 -0.0000002115 0.000052316 0.000022008
9 8 0 -375.0655406724 -0.0000000187 0.000017047 0.000007474
10 9 0 -375.0655406747 -0.0000000023 0.000007922 0.000002932
11 10 0 -375.0655406750 -0.0000000003 0.000002572 0.000000919
12 11 0 -375.0655406751 0.0000000000 0.000001179 0.000000437
13 12 0 -375.0655406751 0.0000000000 0.000000414 0.000000160
14 13 0 -375.0655406751 0.0000000000 0.000000161 0.000000050
15 14 0 -375.0655406751 0.0000000000 0.000000047 0.000000016
16 15 0 -375.0655406751 0.0000000000 0.000000000 0.000000006
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.5 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0655406751 AFTER 16 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 8.15 TOTAL CPU TIME = 554.2 ( 9.2 MIN)
TOTAL WALL CLOCK TIME= 760.3 SECONDS, CPU UTILIZATION IS 72.89%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.08 TOTAL CPU TIME = 554.3 ( 9.2 MIN)
TOTAL WALL CLOCK TIME= 760.3 SECONDS, CPU UTILIZATION IS 72.90%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.81 TOTAL CPU TIME = 560.1 ( 9.3 MIN)
TOTAL WALL CLOCK TIME= 766.1 SECONDS, CPU UTILIZATION IS 73.11%
NSERCH= 17 ENERGY= -375.0655407
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0190534 -0.0100839 0.0059315
2 C 6.0 -0.0203757 -0.0058875 0.0019759
3 O 8.0 -0.0188058 -0.0135295 -0.0056963
4 O 8.0 0.0215217 -0.0164481 0.0017835
5 O 8.0 0.0045610 0.0242637 -0.0026061
6 O 8.0 -0.0059547 0.0216853 -0.0013884
MAXIMUM GRADIENT = 0.0242637 RMS GRADIENT = 0.0137106
HESSIAN UPDATED USING THE BFGS FORMULA
LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.084438
*** THIS MODE HAS AN INCORRECT CURVATURE ***
THE COMPONENTS OF THIS MODE FOLLOWS:
0.032272 0.052924 -0.450132 -0.030360 0.120905
-0.458737 0.130488 -0.124970 0.240218 -0.316298
0.004277 0.230393 -0.218464 -0.090582 0.285472
0.402362 0.037445 0.152786
ACTUAL ENERGY CHANGE WAS 0.0026373851
PREDICTED ENERGY CHANGE WAS -0.0029675159 RATIO= -0.889
TRIM/QA LAMBDA FOR NON-TS MODES = -0.18203760
TRIM/QA STEP HAS LENGTH = 0.199998
RADIUS OF STEP TAKEN= 0.20000 CURRENT TRUST RADIUS= 0.20000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 18 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7966758111 -0.0165802797 -0.0233998841
C 6.0 0.7964625552 -0.0155942886 -0.0167591192
O 8.0 -1.4236370620 -1.0921770772 -0.1769828563
O 8.0 1.4209036163 -1.0897074701 0.1997654173
O 8.0 -1.3184762581 1.1063799881 0.1860641746
O 8.0 1.3214228880 1.1076791274 -0.1692326187
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5931525 * 1.2544228 * 2.4736740 * 1.2558625 *
2 C 1.5931525 * 0.0000000 2.4725583 * 1.2611616 * 2.4026922 *
3 O 1.2544228 * 2.4725583 * 0.0000000 2.8693827 * 2.2308104 *
4 O 2.4736740 * 1.2611616 * 2.8693827 * 0.0000000 3.5110098
5 O 1.2558625 * 2.4026922 * 2.2308104 * 3.5110098 0.0000000
6 O 2.4024089 * 1.2492296 * 3.5177808 2.2303730 * 2.6637014 *
6 O
1 C 2.4024089 *
2 C 1.2492296 *
3 O 3.5177808
4 O 2.2303730 *
5 O 2.6637014 *
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 560.1 ( 9.3 MIN)
TOTAL WALL CLOCK TIME= 766.1 SECONDS, CPU UTILIZATION IS 73.11%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6949703
464 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.98 TOTAL CPU TIME = 562.1 ( 9.4 MIN)
TOTAL WALL CLOCK TIME= 779.5 SECONDS, CPU UTILIZATION IS 72.11%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 5.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0619116268 -375.0619116268 0.028996587 0.010578915
2 1 0 -375.0678904634 -0.0059788366 0.009139048 0.004595185
3 2 0 -375.0686247872 -0.0007343238 0.002829695 0.001880783
4 3 0 -375.0686674488 -0.0000426616 0.000928454 0.000753610
5 4 0 -375.0686885530 -0.0000211042 0.000856708 0.000428787
6 5 0 -375.0686935076 -0.0000049546 0.000149760 0.000070421
7 6 0 -375.0686936988 -0.0000001912 0.000083871 0.000029871
8 7 0 -375.0686937287 -0.0000000299 0.000020498 0.000009884
9 8 0 -375.0686937323 -0.0000000036 0.000006846 0.000002717
10 9 0 -375.0686937326 -0.0000000003 0.000004414 0.000001071
11 10 0 -375.0686937327 -0.0000000001 0.000000885 0.000000318
12 11 0 -375.0686937327 0.0000000000 0.000000367 0.000000135
13 12 0 -375.0686937327 0.0000000000 0.000000154 0.000000049
14 13 0 -375.0686937327 0.0000000000 0.000000049 0.000000015
15 14 0 -375.0686937327 0.0000000000 0.000000000 0.000000006
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.0 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0686937327 AFTER 15 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 7.62 TOTAL CPU TIME = 569.7 ( 9.5 MIN)
TOTAL WALL CLOCK TIME= 787.2 SECONDS, CPU UTILIZATION IS 72.37%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.08 TOTAL CPU TIME = 569.8 ( 9.5 MIN)
TOTAL WALL CLOCK TIME= 787.2 SECONDS, CPU UTILIZATION IS 72.38%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.80 TOTAL CPU TIME = 575.6 ( 9.6 MIN)
TOTAL WALL CLOCK TIME= 793.0 SECONDS, CPU UTILIZATION IS 72.59%
NSERCH= 18 ENERGY= -375.0686937
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0185440 -0.0070355 -0.0089886
2 C 6.0 -0.0191038 0.0011709 -0.0075794
3 O 8.0 -0.0144877 -0.0124243 0.0020518
4 O 8.0 0.0181336 -0.0171841 0.0063338
5 O 8.0 -0.0039828 0.0204717 0.0048621
6 O 8.0 0.0008967 0.0150013 0.0033203
MAXIMUM GRADIENT = 0.0204717 RMS GRADIENT = 0.0120787
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0031530576
PREDICTED ENERGY CHANGE WAS -0.0063702711 RATIO= 0.495
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.195961
RADIUS OF STEP TAKEN= 0.19596 CURRENT TRUST RADIUS= 0.20000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 19 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7947708255 -0.0042081910 0.0020941121
C 6.0 0.7948699907 -0.0002237536 -0.0038030048
O 8.0 -1.3671539426 -1.0986242602 -0.1850957132
O 8.0 1.3646757789 -1.0978624586 0.1886844519
O 8.0 -1.3541775405 1.1001749366 0.1838682478
O 8.0 1.3565564671 1.1007437268 -0.1862929803
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5896567 * 1.2491633 * 2.4277778 * 1.2512553 *
2 C 1.5896567 * 0.0000000 2.4318097 * 1.2516153 * 2.4216736 *
3 O 1.2491633 * 2.4318097 * 0.0000000 2.7572823 * 2.2295786 *
4 O 2.4277778 * 1.2516153 * 2.7572823 * 0.0000000 3.4962201
5 O 1.2512553 * 2.4216736 * 2.2295786 * 3.4962201 0.0000000
6 O 2.4258231 * 1.2493693 * 3.5008312 2.2303684 * 2.7358908 *
6 O
1 C 2.4258231 *
2 C 1.2493693 *
3 O 3.5008312
4 O 2.2303684 *
5 O 2.7358908 *
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 575.6 ( 9.6 MIN)
TOTAL WALL CLOCK TIME= 793.0 SECONDS, CPU UTILIZATION IS 72.59%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6961109
465 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.98 TOTAL CPU TIME = 577.6 ( 9.6 MIN)
TOTAL WALL CLOCK TIME= 807.0 SECONDS, CPU UTILIZATION IS 71.57%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 5.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0662069716 -375.0662069716 0.016458133 0.011848291
2 1 0 -375.0704629276 -0.0042559560 0.005380736 0.003383758
3 2 0 -375.0708997417 -0.0004368142 0.002362790 0.001167611
4 3 0 -375.0709206437 -0.0000209020 0.000641845 0.000552552
5 4 0 -375.0709309178 -0.0000102741 0.000579143 0.000338908
6 5 0 -375.0709332817 -0.0000023639 0.000176554 0.000097482
7 6 0 -375.0709334766 -0.0000001950 0.000080638 0.000024827
8 7 0 -375.0709334969 -0.0000000203 0.000031506 0.000011891
9 8 0 -375.0709335008 -0.0000000039 0.000006654 0.000003377
10 9 0 -375.0709335012 -0.0000000004 0.000003102 0.000001180
11 10 0 -375.0709335013 -0.0000000001 0.000000816 0.000000327
12 11 0 -375.0709335013 0.0000000000 0.000000477 0.000000151
13 12 0 -375.0709335013 0.0000000000 0.000000129 0.000000053
14 13 0 -375.0709335013 0.0000000000 0.000000047 0.000000013
15 14 0 -375.0709335013 0.0000000000 0.000000000 0.000000005
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.0 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0709335013 AFTER 15 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 7.63 TOTAL CPU TIME = 585.2 ( 9.8 MIN)
TOTAL WALL CLOCK TIME= 816.0 SECONDS, CPU UTILIZATION IS 71.72%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.08 TOTAL CPU TIME = 585.3 ( 9.8 MIN)
TOTAL WALL CLOCK TIME= 816.6 SECONDS, CPU UTILIZATION IS 71.67%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.84 TOTAL CPU TIME = 591.1 ( 9.9 MIN)
TOTAL WALL CLOCK TIME= 823.0 SECONDS, CPU UTILIZATION IS 71.82%
NSERCH= 19 ENERGY= -375.0709335
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0095968 -0.0042472 0.0020330
2 C 6.0 -0.0097802 0.0021388 -0.0028475
3 O 8.0 -0.0040764 -0.0097181 -0.0011519
4 O 8.0 0.0042853 -0.0121799 0.0016768
5 O 8.0 -0.0031326 0.0127629 -0.0000327
6 O 8.0 0.0031072 0.0112435 0.0003224
MAXIMUM GRADIENT = 0.0127629 RMS GRADIENT = 0.0067223
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0022397686
PREDICTED ENERGY CHANGE WAS -0.0020407773 RATIO= 1.098
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.040304
RADIUS OF STEP TAKEN= 0.04030 CURRENT TRUST RADIUS= 0.39192
BEGINNING GEOMETRY SEARCH POINT NSERCH= 20 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7967663691 0.0002304884 0.0025284930
C 6.0 0.7965567967 0.0000289100 0.0022833144
O 8.0 -1.3612888898 -1.0958988156 -0.1900371354
O 8.0 1.3631662727 -1.0969810185 0.1902965409
O 8.0 -1.3656128985 1.0972676425 0.1890251675
O 8.0 1.3639450162 1.0953527932 -0.1946412670
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5933232 * 1.2479049 * 2.4299051 * 1.2497431 *
2 C 1.5933232 * 0.0000000 2.4278268 * 1.2489300 * 2.4318271 *
3 O 1.2479049 * 2.4278268 * 0.0000000 2.7508746 * 2.2256878 *
4 O 2.4299051 * 1.2489300 * 2.7508746 * 0.0000000 3.5015660
5 O 1.2497431 * 2.4318271 * 2.2256878 * 3.5015660 0.0000000
6 O 2.4303997 * 1.2491770 * 3.4969279 2.2258718 * 2.7563908 *
6 O
1 C 2.4303997 *
2 C 1.2491770 *
3 O 3.4969279
4 O 2.2258718 *
5 O 2.7563908 *
6 O 0.0000000
* ... LESS THAN 3.000
**********************************************************************
THE HESSIAN WILL NOW BE RECOMPUTED FROM SCRATCH.
**********************************************************************
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 591.1 ( 9.9 MIN)
TOTAL WALL CLOCK TIME= 823.0 SECONDS, CPU UTILIZATION IS 71.82%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6938984
463 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 2.11 TOTAL CPU TIME = 593.2 ( 9.9 MIN)
TOTAL WALL CLOCK TIME= 836.5 SECONDS, CPU UTILIZATION IS 70.92%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 5.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0709509027 -375.0709509027 0.006578227 0.001706014
2 1 0 -375.0711416880 -0.0001907854 0.002091241 0.000542204
3 2 0 -375.0711628189 -0.0000211308 0.000630084 0.000258228
4 3 0 -375.0711639911 -0.0000011723 0.000156030 0.000114919
5 4 0 -375.0711644586 -0.0000004675 0.000115302 0.000065162
6 5 0 -375.0711645650 -0.0000001063 0.000044433 0.000021928
7 6 0 -375.0711645747 -0.0000000097 0.000018659 0.000004960
8 7 0 -375.0711645760 -0.0000000013 0.000004142 0.000003087
9 8 0 -375.0711645762 -0.0000000002 0.000001352 0.000000730
10 9 0 -375.0711645762 0.0000000000 0.000000861 0.000000308
11 10 0 -375.0711645762 0.0000000000 0.000000384 0.000000116
12 11 0 -375.0711645762 0.0000000000 0.000000101 0.000000035
13 12 0 -375.0711645762 0.0000000000 0.000000040 0.000000023
14 13 0 -375.0711645762 0.0000000000 0.000000000 0.000000009
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 6.3 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0711645762 AFTER 14 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 6.90 TOTAL CPU TIME = 600.1 ( 10.0 MIN)
TOTAL WALL CLOCK TIME= 843.5 SECONDS, CPU UTILIZATION IS 71.15%
...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ......
STEP CPU TIME = 0.38 TOTAL CPU TIME = 600.5 ( 10.0 MIN)
TOTAL WALL CLOCK TIME= 844.2 SECONDS, CPU UTILIZATION IS 71.14%
THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 8085/ 1368 BLOCKS.
THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 35367
STEP CPU TIME = 71.39 TOTAL CPU TIME = 671.9 ( 11.2 MIN)
TOTAL WALL CLOCK TIME= 920.3 SECONDS, CPU UTILIZATION IS 73.01%
...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 671.9 ( 11.2 MIN)
TOTAL WALL CLOCK TIME= 920.3 SECONDS, CPU UTILIZATION IS 73.01%
SOLVING FOR 18 NUCLEAR RESPONSES AND 0 ELECTRIC FIELD RESPONSES
PRECONDITIONED CONJUGATE GRADIENT SOLVER CONV. TOLERANCE=5.00E-05
ITER RESPONSE ERROR IMPROVED
1 3.55601E-01 18
2 1.51335E-01 18
3 3.92670E-02 18
4 1.79399E-02 18
5 5.80078E-03 18
6 2.39583E-03 18
7 9.42328E-04 18
8 3.03283E-04 18
9 1.23140E-04 18
10 4.00932E-05 12
THE CPHF HAS CONVERGED AFTER 10 ITERATIONS.
IT REQUIRED 174 FOCK-LIKE BUILDS TO FIND THE 18 SYMMETRY UNIQUE RESPONSES.
...... DONE WITH CPHF CONTRIBUTIONS ......
STEP CPU TIME = 86.42 TOTAL CPU TIME = 758.3 ( 12.6 MIN)
TOTAL WALL CLOCK TIME= 1009.9 SECONDS, CPU UTILIZATION IS 75.09%
NSERCH= 20 ENERGY= -375.0711646
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0074132 -0.0016451 0.0003384
2 C 6.0 -0.0078074 -0.0001014 0.0010891
3 O 8.0 -0.0028282 -0.0079908 -0.0004169
4 O 8.0 0.0035773 -0.0091329 -0.0002255
5 O 8.0 -0.0041469 0.0097511 0.0000330
6 O 8.0 0.0037919 0.0091191 -0.0008181
MAXIMUM GRADIENT = 0.0097511 RMS GRADIENT = 0.0052636
FORCE CONSTANT MATRIX NOT UPDATED --- HESSIAN WAS JUST RECALCULATED
ACTUAL ENERGY CHANGE WAS -0.0002310749
PREDICTED ENERGY CHANGE WAS -0.0001619583 RATIO= 1.427
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 1.962144
TRIM/QA LAMBDA FOR NON-TS MODES = -0.05300277
TRIM/QA STEP HAS LENGTH = 0.050000
RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 21 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7978765220 0.0003656076 0.0010038449
C 6.0 0.7978658135 0.0000278381 0.0002969580
O 8.0 -1.3618330938 -1.0893738206 -0.2002935295
O 8.0 1.3624410918 -1.0893588600 0.2022717890
O 8.0 -1.3634454436 1.0897031020 0.2006659880
O 8.0 1.3628480824 1.0886361330 -0.2044899369
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5957425 * 1.2434226 * 2.4279581 * 1.2435390 *
2 C 1.5957425 * 0.0000000 2.4272066 * 1.2435041 * 2.4287458 *
3 O 1.2434226 * 2.4272066 * 0.0000000 2.7538571 * 2.2156596 *
4 O 2.4279581 * 1.2435041 * 2.7538571 * 0.0000000 3.4898096
5 O 1.2435390 * 2.4287458 * 2.2156596 * 3.4898096 0.0000000
6 O 2.4280221 * 1.2434672 * 3.4882134 2.2156528 * 2.7562345 *
6 O
1 C 2.4280221 *
2 C 1.2434672 *
3 O 3.4882134
4 O 2.2156528 *
5 O 2.7562345 *
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 758.3 ( 12.6 MIN)
TOTAL WALL CLOCK TIME= 1009.9 SECONDS, CPU UTILIZATION IS 75.09%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6945513
464 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.97 TOTAL CPU TIME = 760.3 ( 12.7 MIN)
TOTAL WALL CLOCK TIME= 1019.5 SECONDS, CPU UTILIZATION IS 74.58%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 5.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0711811305 -375.0711811305 0.004040497 0.002680328
2 1 0 -375.0714653021 -0.0002841717 0.002268041 0.000990058
3 2 0 -375.0714969655 -0.0000316633 0.000465603 0.000295268
4 3 0 -375.0714988240 -0.0000018586 0.000148280 0.000144196
5 4 0 -375.0714993146 -0.0000004906 0.000100537 0.000055484
6 5 0 -375.0714994113 -0.0000000967 0.000033079 0.000017078
7 6 0 -375.0714994205 -0.0000000092 0.000023323 0.000006778
8 7 0 -375.0714994220 -0.0000000015 0.000004701 0.000002879
9 8 0 -375.0714994223 -0.0000000003 0.000001490 0.000001008
10 9 0 -375.0714994224 0.0000000000 0.000001248 0.000000372
11 10 0 -375.0714994224 0.0000000000 0.000000409 0.000000105
12 11 0 -375.0714994224 0.0000000000 0.000000171 0.000000043
13 12 0 -375.0714994224 0.0000000000 0.000000044 0.000000018
14 13 0 -375.0714994224 0.0000000000 0.000000000 0.000000008
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 6.5 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0714994224 AFTER 14 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 7.13 TOTAL CPU TIME = 767.4 ( 12.8 MIN)
TOTAL WALL CLOCK TIME= 1026.6 SECONDS, CPU UTILIZATION IS 74.76%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.08 TOTAL CPU TIME = 767.5 ( 12.8 MIN)
TOTAL WALL CLOCK TIME= 1026.6 SECONDS, CPU UTILIZATION IS 74.77%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.84 TOTAL CPU TIME = 773.4 ( 12.9 MIN)
TOTAL WALL CLOCK TIME= 1032.3 SECONDS, CPU UTILIZATION IS 74.91%
NSERCH= 21 ENERGY= -375.0714994
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0000441 0.0000312 0.0002016
2 C 6.0 -0.0000586 0.0000582 0.0002183
3 O 8.0 0.0000900 -0.0006343 0.0011001
4 O 8.0 0.0000534 -0.0007564 -0.0013079
5 O 8.0 -0.0001838 0.0007061 -0.0012841
6 O 8.0 0.0000548 0.0005952 0.0010719
MAXIMUM GRADIENT = 0.0013079 RMS GRADIENT = 0.0006537
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0003348462
PREDICTED ENERGY CHANGE WAS -0.0003329899 RATIO= 1.006
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 2.149465
TRIM/QA LAMBDA FOR NON-TS MODES = -0.02460534
TRIM/QA STEP HAS LENGTH = 0.100000
RADIUS OF STEP TAKEN= 0.10000 CURRENT TRUST RADIUS= 0.10000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 22 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7970677879 0.0001390709 0.0004010740
C 6.0 0.7970757644 -0.0000061084 -0.0003326586
O 8.0 -1.3618064946 -1.0845154037 -0.2260352751
O 8.0 1.3619977633 -1.0841625786 0.2286165088
O 8.0 -1.3621191846 1.0847072823 0.2268641756
O 8.0 1.3619198676 1.0838377375 -0.2300587112
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5941437 * 1.2436553 * 2.4267996 * 1.2437270 *
2 C 1.5941437 * 0.0000000 2.4264943 * 1.2437644 * 2.4270032 *
3 O 1.2436553 * 2.4264943 * 0.0000000 2.7614884 * 2.2159975 *
4 O 2.4267996 * 1.2437644 * 2.7614884 * 0.0000000 3.4820702
5 O 1.2437270 * 2.4270032 * 2.2159975 * 3.4820702 0.0000000
6 O 2.4266731 * 1.2435998 * 3.4814446 2.2159892 * 2.7620949 *
6 O
1 C 2.4266731 *
2 C 1.2435998 *
3 O 3.4814446
4 O 2.2159892 *
5 O 2.7620949 *
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 773.4 ( 12.9 MIN)
TOTAL WALL CLOCK TIME= 1032.3 SECONDS, CPU UTILIZATION IS 74.92%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6952290
464 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.99 TOTAL CPU TIME = 775.4 ( 12.9 MIN)
TOTAL WALL CLOCK TIME= 1046.4 SECONDS, CPU UTILIZATION IS 74.10%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 1.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0706395878 -375.0706395878 0.007347857 0.006581914
2 1 0 -375.0716425356 -0.0010029478 0.003862401 0.002091140
3 2 0 -375.0717656652 -0.0001231296 0.000485380 0.000368515
4 3 0 -375.0717698441 -0.0000041790 0.000433655 0.000220473
5 4 0 -375.0717711955 -0.0000013513 0.000106857 0.000093782
6 5 0 -375.0717713308 -0.0000001354 0.000045728 0.000034397
7 6 0 -375.0717713520 -0.0000000212 0.000031262 0.000010869
8 7 0 -375.0717713553 -0.0000000033 0.000005496 0.000002675
9 8 0 -375.0717713556 -0.0000000003 0.000002692 0.000001571
10 9 0 -375.0717713556 -0.0000000001 0.000002054 0.000000549
11 10 0 -375.0717713556 0.0000000000 0.000000548 0.000000105
12 11 0 -375.0717713556 0.0000000000 0.000000129 0.000000025
13 12 0 -375.0717713556 0.0000000000 0.000000024 0.000000011
14 13 0 -375.0717713556 0.0000000000 0.000000000 0.000000006
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 6.6 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0717713556 AFTER 14 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 7.12 TOTAL CPU TIME = 782.5 ( 13.0 MIN)
TOTAL WALL CLOCK TIME= 1054.1 SECONDS, CPU UTILIZATION IS 74.23%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.08 TOTAL CPU TIME = 782.6 ( 13.0 MIN)
TOTAL WALL CLOCK TIME= 1054.1 SECONDS, CPU UTILIZATION IS 74.24%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.84 TOTAL CPU TIME = 788.4 ( 13.1 MIN)
TOTAL WALL CLOCK TIME= 1059.8 SECONDS, CPU UTILIZATION IS 74.39%
NSERCH= 22 ENERGY= -375.0717714
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0000858 -0.0000058 0.0000472
2 C 6.0 -0.0000703 0.0001442 -0.0000290
3 O 8.0 -0.0001126 -0.0007337 0.0012781
4 O 8.0 0.0002076 -0.0008521 -0.0012875
5 O 8.0 -0.0002254 0.0007901 -0.0013077
6 O 8.0 0.0001149 0.0006573 0.0012989
MAXIMUM GRADIENT = 0.0013077 RMS GRADIENT = 0.0007136
HESSIAN UPDATED USING THE BFGS FORMULA
WARNING! HEREDITARY POSITIVE DEFINITENESS ENDANGERED
LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.002412
*** THIS MODE HAS AN INCORRECT CURVATURE ***
THE COMPONENTS OF THIS MODE FOLLOWS:
-0.018475 -0.000386 -0.001154 0.018512 0.000088
-0.001343 -0.020479 -0.092556 0.491388 0.019601
-0.093305 -0.489894 -0.018795 0.092149 -0.490268
0.019637 0.094009 0.491271
ACTUAL ENERGY CHANGE WAS -0.0002719332
PREDICTED ENERGY CHANGE WAS -0.0002531523 RATIO= 1.074
TRIM/QA LAMBDA FOR NON-TS MODES = -0.01656242
TRIM/QA STEP HAS LENGTH = 0.200000
RADIUS OF STEP TAKEN= 0.20000 CURRENT TRUST RADIUS= 0.20000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 23 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7950180055 0.0000570216 0.0003133995
C 6.0 0.7950154741 -0.0000328621 -0.0003144893
O 8.0 -1.3599978718 -1.0743725856 -0.2778935198
O 8.0 1.3600012360 -1.0737497868 0.2804835011
O 8.0 -1.3598854720 1.0744821857 0.2787428334
O 8.0 1.3598845675 1.0736160273 -0.2818766115
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5900336 * 1.2453916 * 2.4239770 * 1.2453865 *
2 C 1.5900336 * 0.0000000 2.4239098 * 1.2453612 * 2.4240573 *
3 O 1.2453916 * 2.4239098 * 0.0000000 2.7767212 * 2.2197795 *
4 O 2.4239770 * 1.2453612 * 2.7767212 * 0.0000000 3.4659324
5 O 1.2453865 * 2.4240573 * 2.2197795 * 3.4659324 0.0000000
6 O 2.4239978 * 1.2454221 * 3.4657801 2.2197813 * 2.7769487 *
6 O
1 C 2.4239978 *
2 C 1.2454221 *
3 O 3.4657801
4 O 2.2197813 *
5 O 2.7769487 *
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 788.4 ( 13.1 MIN)
TOTAL WALL CLOCK TIME= 1059.8 SECONDS, CPU UTILIZATION IS 74.39%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 6955268
464 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.97 TOTAL CPU TIME = 790.4 ( 13.2 MIN)
TOTAL WALL CLOCK TIME= 1073.3 SECONDS, CPU UTILIZATION IS 73.64%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 1.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0678497722 -375.0678497722 0.013842543 0.013104955
2 1 0 -375.0718493467 -0.0039995746 0.007343793 0.004165597
3 2 0 -375.0723439172 -0.0004945705 0.000935476 0.000737927
4 3 0 -375.0723609415 -0.0000170243 0.000809532 0.000433774
5 4 0 -375.0723666200 -0.0000056784 0.000144534 0.000180690
6 5 0 -375.0723671844 -0.0000005645 0.000112901 0.000049126
7 6 0 -375.0723672641 -0.0000000796 0.000051252 0.000017588
8 7 0 -375.0723672737 -0.0000000096 0.000011180 0.000005812
9 8 0 -375.0723672748 -0.0000000011 0.000006069 0.000002877
10 9 0 -375.0723672750 -0.0000000001 0.000003575 0.000000901
11 10 0 -375.0723672750 0.0000000000 0.000000526 0.000000203
12 11 0 -375.0723672750 0.0000000000 0.000000270 0.000000059
13 12 0 -375.0723672750 0.0000000000 0.000000044 0.000000011
14 13 0 -375.0723672750 0.0000000000 0.000000000 0.000000006
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 6.5 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0723672750 AFTER 14 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 7.14 TOTAL CPU TIME = 797.5 ( 13.3 MIN)
TOTAL WALL CLOCK TIME= 1081.0 SECONDS, CPU UTILIZATION IS 73.78%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.08 TOTAL CPU TIME = 797.6 ( 13.3 MIN)
TOTAL WALL CLOCK TIME= 1081.0 SECONDS, CPU UTILIZATION IS 73.79%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.83 TOTAL CPU TIME = 803.4 ( 13.4 MIN)
TOTAL WALL CLOCK TIME= 1086.7 SECONDS, CPU UTILIZATION IS 73.93%
NSERCH= 23 ENERGY= -375.0723673
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0014052 0.0000130 0.0000199
2 C 6.0 -0.0014098 -0.0000538 0.0000489
3 O 8.0 -0.0009693 -0.0029897 0.0009219
4 O 8.0 0.0009636 -0.0029691 -0.0009476
5 O 8.0 -0.0009861 0.0029842 -0.0009423
6 O 8.0 0.0009964 0.0030153 0.0008992
MAXIMUM GRADIENT = 0.0030153 RMS GRADIENT = 0.0016158
HESSIAN UPDATED USING THE BFGS FORMULA
WARNING! HEREDITARY POSITIVE DEFINITENESS ENDANGERED
LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.006191
*** THIS MODE HAS AN INCORRECT CURVATURE ***
THE COMPONENTS OF THIS MODE FOLLOWS:
-0.028980 0.000789 0.010324 0.028094 -0.001544
0.015824 -0.027746 -0.205104 0.449092 0.029087
-0.206618 -0.461545 -0.035009 0.205514 -0.459255
0.034554 0.206962 0.445561
ACTUAL ENERGY CHANGE WAS -0.0005959194
PREDICTED ENERGY CHANGE WAS -0.0006150523 RATIO= 0.969
TRIM/QA LAMBDA FOR NON-TS MODES = -0.01673163
TRIM/QA STEP HAS LENGTH = 0.400000
RADIUS OF STEP TAKEN= 0.40000 CURRENT TRUST RADIUS= 0.40000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 24 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7882477439 -0.0001525653 -0.0026638943
C 6.0 0.7885132487 0.0004637161 -0.0049607746
O 8.0 -1.3531793289 -1.0213059834 -0.3674143682
O 8.0 1.3528511993 -1.0204062957 0.3736522654
O 8.0 -1.3511211722 1.0213212305 0.3712278416
O 8.0 1.3511837252 1.0200798977 -0.3703859564
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5767628 * 1.2226794 * 2.4014238 * 1.2247572 *
2 C 1.5767628 * 0.0000000 2.4004652 * 1.2263771 * 2.4003548 *
3 O 1.2226794 * 2.4004652 * 0.0000000 2.8056696 * 2.1720779 *
4 O 2.4014238 * 1.2263771 * 2.8056696 * 0.0000000 3.3882331
5 O 1.2247572 * 2.4003548 * 2.1720779 * 3.3882331 0.0000000
6 O 2.3985956 * 1.2205535 * 3.3883395 2.1719069 * 2.8022213 *
6 O
1 C 2.3985956 *
2 C 1.2205535 *
3 O 3.3883395
4 O 2.1719069 *
5 O 2.8022213 *
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 803.4 ( 13.4 MIN)
TOTAL WALL CLOCK TIME= 1086.7 SECONDS, CPU UTILIZATION IS 73.93%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7119727
475 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 2.00 TOTAL CPU TIME = 805.4 ( 13.4 MIN)
TOTAL WALL CLOCK TIME= 1100.2 SECONDS, CPU UTILIZATION IS 73.21%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 1.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0518804311 -375.0518804311 0.027034668 0.024457834
2 1 0 -375.0685719476 -0.0166915165 0.012584946 0.008444933
3 2 0 -375.0704006695 -0.0018287219 0.002650083 0.001636492
4 3 0 -375.0704754227 -0.0000747531 0.001921063 0.000972520
5 4 0 -375.0704981617 -0.0000227390 0.000609170 0.000263123
6 5 0 -375.0705004324 -0.0000022707 0.000198466 0.000090936
7 6 0 -375.0705007786 -0.0000003462 0.000103223 0.000037961
8 7 0 -375.0705008162 -0.0000000376 0.000030154 0.000013119
9 8 0 -375.0705008214 -0.0000000052 0.000011677 0.000004805
10 9 0 -375.0705008222 -0.0000000008 0.000005852 0.000001661
11 10 0 -375.0705008223 -0.0000000001 0.000002151 0.000000345
12 11 0 -375.0705008223 0.0000000000 0.000000339 0.000000205
13 12 0 -375.0705008223 0.0000000000 0.000000154 0.000000071
14 13 0 -375.0705008223 0.0000000000 0.000000096 0.000000039
15 14 0 -375.0705008223 0.0000000000 0.000000000 0.000000008
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.2 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0705008223 AFTER 15 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 7.81 TOTAL CPU TIME = 813.3 ( 13.6 MIN)
TOTAL WALL CLOCK TIME= 1108.5 SECONDS, CPU UTILIZATION IS 73.37%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.08 TOTAL CPU TIME = 813.3 ( 13.6 MIN)
TOTAL WALL CLOCK TIME= 1108.5 SECONDS, CPU UTILIZATION IS 73.37%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.92 TOTAL CPU TIME = 819.2 ( 13.7 MIN)
TOTAL WALL CLOCK TIME= 1114.2 SECONDS, CPU UTILIZATION IS 73.53%
NSERCH= 24 ENERGY= -375.0705008
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0222284 -0.0016415 -0.0011066
2 C 6.0 0.0227814 0.0056822 -0.0038952
3 O 8.0 0.0138436 0.0353639 0.0148438
4 O 8.0 -0.0114242 0.0315187 -0.0125493
5 O 8.0 0.0122906 -0.0332255 -0.0134743
6 O 8.0 -0.0152631 -0.0376978 0.0161816
MAXIMUM GRADIENT = 0.0376978 RMS GRADIENT = 0.0202223
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS 0.0018664527
PREDICTED ENERGY CHANGE WAS -0.0022712086 RATIO= -0.822
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.594546
TRIM/QA LAMBDA FOR NON-TS MODES = -0.00832310
TRIM/QA STEP HAS LENGTH = 0.200000
RADIUS OF STEP TAKEN= 0.20000 CURRENT TRUST RADIUS= 0.20000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 25 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7872191560 -0.0000415607 -0.0008508761
C 6.0 0.7873515691 0.0002600315 -0.0022975682
O 8.0 -1.3516968278 -1.0199394792 -0.4210749511
O 8.0 1.3513521136 -1.0187854350 0.4250901534
O 8.0 -1.3505280835 1.0198469290 0.4232366046
O 8.0 1.3507403129 1.0186595144 -0.4246482490
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5745714 * 1.2391187 * 2.4068136 * 1.2398950 *
2 C 1.5745714 * 0.0000000 2.4065971 * 1.2406492 * 2.4064842 *
3 O 1.2391187 * 2.4065971 * 0.0000000 2.8323966 * 2.2076213 *
4 O 2.4068136 * 1.2406492 * 2.8323966 * 0.0000000 3.3846982
5 O 1.2398950 * 2.4064842 * 2.2076213 * 3.3846982 0.0000000
6 O 2.4058734 * 1.2381133 * 3.3851241 2.2075411 * 2.8312119 *
6 O
1 C 2.4058734 *
2 C 1.2381133 *
3 O 3.3851241
4 O 2.2075411 *
5 O 2.8312119 *
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.02 TOTAL CPU TIME = 819.3 ( 13.7 MIN)
TOTAL WALL CLOCK TIME= 1114.2 SECONDS, CPU UTILIZATION IS 73.53%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7101918
474 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.99 TOTAL CPU TIME = 821.3 ( 13.7 MIN)
TOTAL WALL CLOCK TIME= 1127.7 SECONDS, CPU UTILIZATION IS 72.83%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 2.00E-07
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0694119623 -375.0694119623 0.015476399 0.012983687
2 1 0 -375.0737171817 -0.0043052194 0.008224066 0.004170402
3 2 0 -375.0742477560 -0.0005305743 0.001912014 0.000820518
4 3 0 -375.0742723859 -0.0000246299 0.001033216 0.000435734
5 4 0 -375.0742786717 -0.0000062858 0.000397629 0.000179777
6 5 0 -375.0742796444 -0.0000009727 0.000111408 0.000052023
7 6 0 -375.0742797561 -0.0000001117 0.000071714 0.000020865
8 7 0 -375.0742797710 -0.0000000149 0.000016953 0.000010387
9 8 0 -375.0742797729 -0.0000000019 0.000005616 0.000002988
10 9 0 -375.0742797733 -0.0000000004 0.000004155 0.000001267
11 10 0 -375.0742797733 0.0000000000 0.000001266 0.000000273
12 11 0 -375.0742797733 0.0000000000 0.000000373 0.000000110
13 12 0 -375.0742797733 0.0000000000 0.000000100 0.000000038
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 6.7 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0742797733 AFTER 13 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 6.76 TOTAL CPU TIME = 828.0 ( 13.8 MIN)
TOTAL WALL CLOCK TIME= 1134.7 SECONDS, CPU UTILIZATION IS 72.97%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.08 TOTAL CPU TIME = 828.1 ( 13.8 MIN)
TOTAL WALL CLOCK TIME= 1134.7 SECONDS, CPU UTILIZATION IS 72.98%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.86 TOTAL CPU TIME = 834.0 ( 13.9 MIN)
TOTAL WALL CLOCK TIME= 1140.5 SECONDS, CPU UTILIZATION IS 73.12%
NSERCH= 25 ENERGY= -375.0742798
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0058685 -0.0004847 -0.0004396
2 C 6.0 0.0061162 0.0021341 -0.0017140
3 O 8.0 0.0035543 0.0081633 0.0054911
4 O 8.0 -0.0027189 0.0068061 -0.0044923
5 O 8.0 0.0030573 -0.0075038 -0.0049337
6 O 8.0 -0.0041404 -0.0091150 0.0060885
MAXIMUM GRADIENT = 0.0091150 RMS GRADIENT = 0.0052195
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0037789510
PREDICTED ENERGY CHANGE WAS -0.0028406779 RATIO= 1.330
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 1.692116
TRIM/QA LAMBDA FOR NON-TS MODES = -0.01492677
TRIM/QA STEP HAS LENGTH = 0.282843
RADIUS OF STEP TAKEN= 0.28284 CURRENT TRUST RADIUS= 0.28284
BEGINNING GEOMETRY SEARCH POINT NSERCH= 26 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7841082546 0.0000269476 0.0006742003
C 6.0 0.7841357770 0.0001355005 0.0000905448
O 8.0 -1.3484351555 -1.0014568693 -0.4941997658
O 8.0 1.3481621750 -1.0000896941 0.4962224131
O 8.0 -1.3479534819 1.0013474776 0.4949098005
O 8.0 1.3481988681 1.0000366377 -0.4982420794
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5682441 * 1.2515330 * 2.4067361 * 1.2509329 *
2 C 1.5682441 * 0.0000000 2.4073573 * 1.2508889 * 2.4068810 *
3 O 1.2515330 * 2.4073573 * 0.0000000 2.8727296 * 2.2337330 *
4 O 2.4067361 * 1.2508889 * 2.8727296 * 0.0000000 3.3577957
5 O 1.2509329 * 2.4068810 * 2.2337330 * 3.3577957 0.0000000
6 O 2.4074199 * 1.2515210 * 3.3582477 2.2337110 * 2.8732542 *
6 O
1 C 2.4074199 *
2 C 1.2515210 *
3 O 3.3582477
4 O 2.2337110 *
5 O 2.8732542 *
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 834.0 ( 13.9 MIN)
TOTAL WALL CLOCK TIME= 1141.1 SECONDS, CPU UTILIZATION IS 73.08%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7090426
473 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.98 TOTAL CPU TIME = 836.0 ( 13.9 MIN)
TOTAL WALL CLOCK TIME= 1155.2 SECONDS, CPU UTILIZATION IS 72.36%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 5.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0661564772 -375.0661564772 0.018922708 0.017864467
2 1 0 -375.0742332428 -0.0080767656 0.009027293 0.005860873
3 2 0 -375.0752619445 -0.0010287017 0.002492392 0.001074719
4 3 0 -375.0753025998 -0.0000406552 0.001433710 0.000604428
5 4 0 -375.0753151615 -0.0000125617 0.000516239 0.000214951
6 5 0 -375.0753168288 -0.0000016672 0.000174217 0.000074245
7 6 0 -375.0753170170 -0.0000001883 0.000095889 0.000029002
8 7 0 -375.0753170395 -0.0000000225 0.000022681 0.000010036
9 8 0 -375.0753170422 -0.0000000027 0.000008127 0.000004005
10 9 0 -375.0753170427 -0.0000000006 0.000005144 0.000001666
11 10 0 -375.0753170428 -0.0000000001 0.000001523 0.000000371
12 11 0 -375.0753170428 0.0000000000 0.000000478 0.000000094
13 12 0 -375.0753170428 0.0000000000 0.000000124 0.000000045
14 13 0 -375.0753170428 0.0000000000 0.000000043 0.000000027
15 14 0 -375.0753170428 0.0000000000 0.000000022 0.000000014
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.7 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0753170428 AFTER 15 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 7.78 TOTAL CPU TIME = 843.7 ( 14.1 MIN)
TOTAL WALL CLOCK TIME= 1162.9 SECONDS, CPU UTILIZATION IS 72.56%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.09 TOTAL CPU TIME = 843.8 ( 14.1 MIN)
TOTAL WALL CLOCK TIME= 1162.9 SECONDS, CPU UTILIZATION IS 72.56%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.80 TOTAL CPU TIME = 849.6 ( 14.2 MIN)
TOTAL WALL CLOCK TIME= 1168.6 SECONDS, CPU UTILIZATION IS 72.70%
NSERCH= 26 ENERGY= -375.0753170
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0051967 0.0003506 0.0003495
2 C 6.0 -0.0051472 -0.0002960 0.0005190
3 O 8.0 -0.0033317 -0.0090842 -0.0025049
4 O 8.0 0.0029177 -0.0085751 0.0020808
5 O 8.0 -0.0029583 0.0085818 0.0021286
6 O 8.0 0.0033228 0.0090230 -0.0025730
MAXIMUM GRADIENT = 0.0090842 RMS GRADIENT = 0.0048670
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0010372695
PREDICTED ENERGY CHANGE WAS -0.0014856238 RATIO= 0.698
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.245110
RADIUS OF STEP TAKEN= 0.24511 CURRENT TRUST RADIUS= 0.28284
BEGINNING GEOMETRY SEARCH POINT NSERCH= 27 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7806267923 -0.0000143238 -0.0010153566
C 6.0 0.7807180241 0.0001615646 -0.0022808500
O 8.0 -1.3446305885 -0.9752372805 -0.5524494117
O 8.0 1.3441323407 -0.9735776847 0.5564298953
O 8.0 -1.3433797614 0.9750063909 0.5547847578
O 8.0 1.3437867057 0.9736613335 -0.5560139212
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5613453 * 1.2542885 * 2.4027426 * 1.2554959 *
2 C 1.5613453 * 0.0000000 2.4023312 * 1.2560898 * 2.4025894 *
3 O 1.2542885 * 2.4023312 * 0.0000000 2.9084467 * 2.2426367 *
4 O 2.4027426 * 1.2560898 * 2.9084467 * 0.0000000 3.3195939
5 O 1.2554959 * 2.4025894 * 2.2426367 * 3.3195939 0.0000000
6 O 2.4019160 * 1.2535424 * 3.3205129 2.2426037 * 2.9077034 *
6 O
1 C 2.4019160 *
2 C 1.2535424 *
3 O 3.3205129
4 O 2.2426037 *
5 O 2.9077034 *
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 849.6 ( 14.2 MIN)
TOTAL WALL CLOCK TIME= 1168.6 SECONDS, CPU UTILIZATION IS 72.70%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7123932
475 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.99 TOTAL CPU TIME = 851.6 ( 14.2 MIN)
TOTAL WALL CLOCK TIME= 1182.1 SECONDS, CPU UTILIZATION IS 72.04%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 1.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0691691514 -375.0691691514 0.016868533 0.014677990
2 1 0 -375.0750482308 -0.0058790794 0.008258552 0.004829094
3 2 0 -375.0757885403 -0.0007403095 0.001951671 0.000943474
4 3 0 -375.0758139205 -0.0000253802 0.001355767 0.000500242
5 4 0 -375.0758227547 -0.0000088342 0.000314117 0.000155194
6 5 0 -375.0758236033 -0.0000008486 0.000176572 0.000063614
7 6 0 -375.0758237169 -0.0000001136 0.000062578 0.000024881
8 7 0 -375.0758237270 -0.0000000101 0.000015897 0.000008314
9 8 0 -375.0758237288 -0.0000000019 0.000006596 0.000002999
10 9 0 -375.0758237291 -0.0000000002 0.000003882 0.000001093
11 10 0 -375.0758237291 0.0000000000 0.000000934 0.000000200
12 11 0 -375.0758237291 0.0000000000 0.000000242 0.000000081
13 12 0 -375.0758237291 0.0000000000 0.000000094 0.000000031
14 13 0 -375.0758237291 0.0000000000 0.000000047 0.000000021
15 14 0 -375.0758237291 0.0000000000 0.000000000 0.000000009
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.2 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0758237291 AFTER 15 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 7.82 TOTAL CPU TIME = 859.4 ( 14.3 MIN)
TOTAL WALL CLOCK TIME= 1190.4 SECONDS, CPU UTILIZATION IS 72.20%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.08 TOTAL CPU TIME = 859.5 ( 14.3 MIN)
TOTAL WALL CLOCK TIME= 1190.4 SECONDS, CPU UTILIZATION IS 72.20%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.79 TOTAL CPU TIME = 865.3 ( 14.4 MIN)
TOTAL WALL CLOCK TIME= 1196.2 SECONDS, CPU UTILIZATION IS 72.34%
NSERCH= 27 ENERGY= -375.0758237
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0083364 -0.0005953 -0.0008455
2 C 6.0 -0.0081830 0.0016082 -0.0018552
3 O 8.0 -0.0042733 -0.0124793 -0.0049265
4 O 8.0 0.0051564 -0.0137354 0.0062728
5 O 8.0 -0.0049274 0.0133130 0.0058591
6 O 8.0 0.0038909 0.0118889 -0.0045047
MAXIMUM GRADIENT = 0.0137354 RMS GRADIENT = 0.0074872
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0005066863
PREDICTED ENERGY CHANGE WAS -0.0003789417 RATIO= 1.337
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.271634
TRIM/QA LAMBDA FOR NON-TS MODES = -0.00081130
TRIM/QA STEP HAS LENGTH = 0.245110
RADIUS OF STEP TAKEN= 0.24511 CURRENT TRUST RADIUS= 0.24511
BEGINNING GEOMETRY SEARCH POINT NSERCH= 28 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7770851693 0.0000729403 0.0007528137
C 6.0 0.7771772687 0.0002376102 -0.0004003269
O 8.0 -1.3399100845 -0.9398590206 -0.6070634863
O 8.0 1.3388245276 -0.9376393315 0.6091391347
O 8.0 -1.3389025493 0.9391069924 0.6079776016
O 8.0 1.3398959352 0.9380808092 -0.6109506233
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5542629 * 1.2528706 * 2.3930132 * 1.2514574 *
2 C 1.5542629 * 0.0000000 2.3945523 * 1.2516386 * 2.3936151 *
3 O 1.2528706 * 2.3945523 * 0.0000000 2.9418995 * 2.2375967 *
4 O 2.3930132 * 1.2516386 * 2.9418995 * 0.0000000 3.2699236
5 O 1.2514574 * 2.3936151 * 2.2375967 * 3.2699236 0.0000000
6 O 2.3949215 * 1.2525869 * 3.2723132 2.2376207 * 2.9430848 *
6 O
1 C 2.3949215 *
2 C 1.2525869 *
3 O 3.2723132
4 O 2.2376207 *
5 O 2.9430848 *
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 865.3 ( 14.4 MIN)
TOTAL WALL CLOCK TIME= 1196.2 SECONDS, CPU UTILIZATION IS 72.34%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7163845
478 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.99 TOTAL CPU TIME = 867.3 ( 14.5 MIN)
TOTAL WALL CLOCK TIME= 1210.2 SECONDS, CPU UTILIZATION IS 71.66%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 5.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0702149378 -375.0702149378 0.017007501 0.013952493
2 1 0 -375.0760709159 -0.0058559781 0.008419286 0.004671420
3 2 0 -375.0767910855 -0.0007201696 0.001672249 0.000972480
4 3 0 -375.0768146010 -0.0000235155 0.001461685 0.000509144
5 4 0 -375.0768228098 -0.0000082088 0.000226138 0.000139106
6 5 0 -375.0768235083 -0.0000006985 0.000175257 0.000061128
7 6 0 -375.0768235999 -0.0000000916 0.000051900 0.000020357
8 7 0 -375.0768236078 -0.0000000079 0.000014362 0.000009049
9 8 0 -375.0768236097 -0.0000000019 0.000003837 0.000001948
10 9 0 -375.0768236099 -0.0000000002 0.000002098 0.000000718
11 10 0 -375.0768236099 0.0000000000 0.000000901 0.000000200
12 11 0 -375.0768236099 0.0000000000 0.000000185 0.000000055
13 12 0 -375.0768236099 0.0000000000 0.000000048 0.000000028
14 13 0 -375.0768236099 0.0000000000 0.000000031 0.000000015
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.3 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0768236099 AFTER 14 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 7.35 TOTAL CPU TIME = 874.7 ( 14.6 MIN)
TOTAL WALL CLOCK TIME= 1217.3 SECONDS, CPU UTILIZATION IS 71.85%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.08 TOTAL CPU TIME = 874.7 ( 14.6 MIN)
TOTAL WALL CLOCK TIME= 1217.9 SECONDS, CPU UTILIZATION IS 71.82%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.80 TOTAL CPU TIME = 880.5 ( 14.7 MIN)
TOTAL WALL CLOCK TIME= 1223.7 SECONDS, CPU UTILIZATION IS 71.96%
NSERCH= 28 ENERGY= -375.0768236
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0057855 0.0009124 0.0009771
2 C 6.0 -0.0056579 -0.0005329 0.0004819
3 O 8.0 -0.0029074 -0.0088798 -0.0041782
4 O 8.0 0.0021144 -0.0079134 0.0034508
5 O 8.0 -0.0021458 0.0077654 0.0032910
6 O 8.0 0.0028112 0.0086483 -0.0040226
MAXIMUM GRADIENT = 0.0088798 RMS GRADIENT = 0.0048658
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0009998808
PREDICTED ENERGY CHANGE WAS -0.0006937134 RATIO= 1.441
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.249233
TRIM/QA LAMBDA FOR NON-TS MODES = -0.00011419
TRIM/QA STEP HAS LENGTH = 0.245110
RADIUS OF STEP TAKEN= 0.24511 CURRENT TRUST RADIUS= 0.24511
BEGINNING GEOMETRY SEARCH POINT NSERCH= 29 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7762446601 -0.0001924137 -0.0055544417
C 6.0 0.7762716039 -0.0000452166 -0.0062792151
O 8.0 -1.3405586418 -0.8988784252 -0.6543166976
O 8.0 1.3392136204 -0.8962726226 0.6623671735
O 8.0 -1.3376106885 0.8981580813 0.6606970695
O 8.0 1.3389286944 0.8972305968 -0.6574587751
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5525164 * 1.2437762 * 2.3925390 * 1.2514218 *
2 C 1.5525164 * 0.0000000 2.3893145 * 1.2518847 * 2.3916783 *
3 O 1.2437762 * 2.3893145 * 0.0000000 2.9857734 * 2.2267937 *
4 O 2.3925390 * 1.2518847 * 2.9857734 * 0.0000000 3.2226344
5 O 1.2514218 * 2.3916783 * 2.2267937 * 3.2226344 0.0000000
6 O 2.3883688 * 1.2432706 * 3.2257821 2.2267902 * 2.9835212 *
6 O
1 C 2.3883688 *
2 C 1.2432706 *
3 O 3.2257821
4 O 2.2267902 *
5 O 2.9835212 *
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.02 TOTAL CPU TIME = 880.6 ( 14.7 MIN)
TOTAL WALL CLOCK TIME= 1223.7 SECONDS, CPU UTILIZATION IS 71.96%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7198338
480 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.99 TOTAL CPU TIME = 882.6 ( 14.7 MIN)
TOTAL WALL CLOCK TIME= 1237.8 SECONDS, CPU UTILIZATION IS 71.30%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 1.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0706985620 -375.0706985620 0.019357064 0.013540858
2 1 0 -375.0767293440 -0.0060307821 0.009748786 0.004602353
3 2 0 -375.0774602064 -0.0007308624 0.002217253 0.000992465
4 3 0 -375.0774886548 -0.0000284484 0.001301660 0.000586281
5 4 0 -375.0775006633 -0.0000120085 0.000541029 0.000222799
6 5 0 -375.0775021144 -0.0000014510 0.000146758 0.000059315
7 6 0 -375.0775022177 -0.0000001033 0.000083470 0.000024173
8 7 0 -375.0775022315 -0.0000000139 0.000017047 0.000009838
9 8 0 -375.0775022336 -0.0000000021 0.000004404 0.000002184
10 9 0 -375.0775022338 -0.0000000002 0.000002374 0.000001006
11 10 0 -375.0775022339 0.0000000000 0.000000836 0.000000360
12 11 0 -375.0775022339 0.0000000000 0.000000338 0.000000140
13 12 0 -375.0775022339 0.0000000000 0.000000083 0.000000037
14 13 0 -375.0775022339 0.0000000000 0.000000062 0.000000017
15 14 0 -375.0775022339 0.0000000000 0.000000000 0.000000004
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.3 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0775022339 AFTER 15 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 7.90 TOTAL CPU TIME = 890.4 ( 14.8 MIN)
TOTAL WALL CLOCK TIME= 1245.4 SECONDS, CPU UTILIZATION IS 71.50%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.08 TOTAL CPU TIME = 890.5 ( 14.8 MIN)
TOTAL WALL CLOCK TIME= 1245.4 SECONDS, CPU UTILIZATION IS 71.50%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.82 TOTAL CPU TIME = 896.4 ( 14.9 MIN)
TOTAL WALL CLOCK TIME= 1251.8 SECONDS, CPU UTILIZATION IS 71.60%
NSERCH= 29 ENERGY= -375.0775022
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0006906 -0.0042561 -0.0062251
2 C 6.0 -0.0006341 0.0049424 -0.0068515
3 O 8.0 0.0019493 0.0012990 0.0032747
4 O 8.0 0.0025799 -0.0043904 0.0032470
5 O 8.0 -0.0022881 0.0040802 0.0029203
6 O 8.0 -0.0022977 -0.0016751 0.0036346
MAXIMUM GRADIENT = 0.0068515 RMS GRADIENT = 0.0036018
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0006786240
PREDICTED ENERGY CHANGE WAS -0.0005918062 RATIO= 1.147
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.588388
TRIM/QA LAMBDA FOR NON-TS MODES = -0.00220967
TRIM/QA STEP HAS LENGTH = 0.346638
RADIUS OF STEP TAKEN= 0.34664 CURRENT TRUST RADIUS= 0.34664
BEGINNING GEOMETRY SEARCH POINT NSERCH= 30 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7746441403 -0.0000848096 0.0047182935
C 6.0 0.7745597946 0.0000850525 0.0043206209
O 8.0 -1.3386133277 -0.8466268270 -0.7340095793
O 8.0 1.3376409290 -0.8439874501 0.7314809065
O 8.0 -1.3370485229 0.8459562452 0.7306616387
O 8.0 1.3381051955 0.8446577890 -0.7377167669
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5492040 * 1.2571450 * 2.3879078 * 1.2486304 *
2 C 1.5492040 * 0.0000000 2.3932307 * 1.2483112 * 2.3878775 *
3 O 1.2571450 * 2.3932307 * 0.0000000 3.0512303 2.2383256 *
4 O 2.3879078 * 1.2483112 * 3.0512303 0.0000000 3.1638385
5 O 1.2486304 * 2.3878775 * 2.2383256 * 3.1638385 0.0000000
6 O 2.3934305 * 1.2575794 * 3.1662722 2.2383174 * 3.0516527
6 O
1 C 2.3934305 *
2 C 1.2575794 *
3 O 3.1662722
4 O 2.2383174 *
5 O 3.0516527
6 O 0.0000000
* ... LESS THAN 3.000
**********************************************************************
THE HESSIAN WILL NOW BE RECOMPUTED FROM SCRATCH.
**********************************************************************
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.02 TOTAL CPU TIME = 896.4 ( 14.9 MIN)
TOTAL WALL CLOCK TIME= 1251.8 SECONDS, CPU UTILIZATION IS 71.60%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7209076
481 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 2.13 TOTAL CPU TIME = 898.5 ( 15.0 MIN)
TOTAL WALL CLOCK TIME= 1265.9 SECONDS, CPU UTILIZATION IS 70.98%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 1.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0639829162 -375.0639829162 0.030442926 0.019914185
2 1 0 -375.0761537161 -0.0121707999 0.015603084 0.006638857
3 2 0 -375.0776824266 -0.0015287105 0.004413491 0.001628703
4 3 0 -375.0777578075 -0.0000753809 0.001882860 0.001106770
5 4 0 -375.0777863158 -0.0000285083 0.001121121 0.000374576
6 5 0 -375.0777908420 -0.0000045262 0.000264438 0.000108764
7 6 0 -375.0777912000 -0.0000003580 0.000128196 0.000039492
8 7 0 -375.0777912528 -0.0000000529 0.000032304 0.000020308
9 8 0 -375.0777912592 -0.0000000063 0.000007610 0.000004885
10 9 0 -375.0777912598 -0.0000000006 0.000002860 0.000001727
11 10 0 -375.0777912599 -0.0000000001 0.000001775 0.000000685
12 11 0 -375.0777912599 0.0000000000 0.000000591 0.000000216
13 12 0 -375.0777912599 0.0000000000 0.000000135 0.000000060
14 13 0 -375.0777912599 0.0000000000 0.000000081 0.000000030
15 14 0 -375.0777912599 0.0000000000 0.000000045 0.000000011
16 15 0 -375.0777912599 0.0000000000 0.000000000 0.000000003
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.6 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0777912599 AFTER 16 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 8.21 TOTAL CPU TIME = 906.7 ( 15.1 MIN)
TOTAL WALL CLOCK TIME= 1274.2 SECONDS, CPU UTILIZATION IS 71.16%
...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ......
STEP CPU TIME = 0.37 TOTAL CPU TIME = 907.1 ( 15.1 MIN)
TOTAL WALL CLOCK TIME= 1274.2 SECONDS, CPU UTILIZATION IS 71.19%
THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 8413/ 1017 BLOCKS.
THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 35390
STEP CPU TIME = 72.16 TOTAL CPU TIME = 979.2 ( 16.3 MIN)
TOTAL WALL CLOCK TIME= 1352.3 SECONDS, CPU UTILIZATION IS 72.41%
...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 979.2 ( 16.3 MIN)
TOTAL WALL CLOCK TIME= 1352.3 SECONDS, CPU UTILIZATION IS 72.41%
SOLVING FOR 18 NUCLEAR RESPONSES AND 0 ELECTRIC FIELD RESPONSES
PRECONDITIONED CONJUGATE GRADIENT SOLVER CONV. TOLERANCE=5.00E-05
ITER RESPONSE ERROR IMPROVED
1 3.34227E-01 18
2 1.70100E-01 18
3 3.77004E-02 18
4 2.03839E-02 18
5 5.22372E-03 18
6 2.16751E-03 18
7 6.67979E-04 18
8 2.59626E-04 18
9 1.01812E-04 18
10 4.08339E-05 16
THE CPHF HAS CONVERGED AFTER 10 ITERATIONS.
IT REQUIRED 178 FOCK-LIKE BUILDS TO FIND THE 18 SYMMETRY UNIQUE RESPONSES.
...... DONE WITH CPHF CONTRIBUTIONS ......
STEP CPU TIME = 91.63 TOTAL CPU TIME = 1070.9 ( 17.8 MIN)
TOTAL WALL CLOCK TIME= 1443.8 SECONDS, CPU UTILIZATION IS 74.17%
NSERCH= 30 ENERGY= -375.0777913
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0057655 0.0044466 0.0066642
2 C 6.0 -0.0058760 -0.0048850 0.0073731
3 O 8.0 -0.0054836 -0.0097081 -0.0087516
4 O 8.0 0.0007093 -0.0039700 0.0017790
5 O 8.0 -0.0008099 0.0041785 0.0020325
6 O 8.0 0.0056947 0.0099379 -0.0090971
MAXIMUM GRADIENT = 0.0099379 RMS GRADIENT = 0.0060860
FORCE CONSTANT MATRIX NOT UPDATED --- HESSIAN WAS JUST RECALCULATED
ACTUAL ENERGY CHANGE WAS -0.0002890260
PREDICTED ENERGY CHANGE WAS -0.0006471526 RATIO= 0.447
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.135164
RADIUS OF STEP TAKEN= 0.13516 CURRENT TRUST RADIUS= 0.34664
BEGINNING GEOMETRY SEARCH POINT NSERCH= 31 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7745435293 -0.0000720812 -0.0002900179
C 6.0 0.7745485355 0.0000551890 -0.0010358867
O 8.0 -1.3379864280 -0.8189153836 -0.7538801533
O 8.0 1.3375472907 -0.8165447896 0.7564570292
O 8.0 -1.3367932193 0.8185853906 0.7555089227
O 8.0 1.3372272787 0.8168916748 -0.7573047805
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5490922 * 1.2473453 * 2.3875136 * 1.2480212 *
2 C 1.5490922 * 0.0000000 2.3875283 * 1.2480379 * 2.3874915 *
3 O 1.2473453 * 2.3875283 * 0.0000000 3.0723940 2.2270307 *
4 O 2.3875136 * 1.2480379 * 3.0723940 0.0000000 3.1346050
5 O 1.2480212 * 2.3874915 * 2.2270307 * 3.1346050 0.0000000
6 O 2.3874834 * 1.2473058 * 3.1357048 2.2270136 * 3.0722945
6 O
1 C 2.3874834 *
2 C 1.2473058 *
3 O 3.1357048
4 O 2.2270136 *
5 O 3.0722945
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 1070.9 ( 17.8 MIN)
TOTAL WALL CLOCK TIME= 1443.8 SECONDS, CPU UTILIZATION IS 74.17%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7222716
482 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.98 TOTAL CPU TIME = 1072.9 ( 17.9 MIN)
TOTAL WALL CLOCK TIME= 1453.4 SECONDS, CPU UTILIZATION IS 73.82%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 5.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0760455881 -375.0760455881 0.011581167 0.007608847
2 1 0 -375.0779520117 -0.0019064236 0.006016688 0.002403082
3 2 0 -375.0781768264 -0.0002248147 0.001775042 0.000565397
4 3 0 -375.0781898472 -0.0000130208 0.000694672 0.000446208
5 4 0 -375.0781946257 -0.0000047785 0.000381894 0.000153789
6 5 0 -375.0781953572 -0.0000007315 0.000089514 0.000043964
7 6 0 -375.0781954176 -0.0000000604 0.000041804 0.000013357
8 7 0 -375.0781954238 -0.0000000062 0.000010122 0.000005062
9 8 0 -375.0781954243 -0.0000000005 0.000002934 0.000001559
10 9 0 -375.0781954243 -0.0000000001 0.000001313 0.000000614
11 10 0 -375.0781954243 0.0000000000 0.000000634 0.000000185
12 11 0 -375.0781954243 0.0000000000 0.000000208 0.000000091
13 12 0 -375.0781954243 0.0000000000 0.000000044 0.000000030
14 13 0 -375.0781954243 0.0000000000 0.000000034 0.000000011
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.3 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0781954243 AFTER 14 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 7.41 TOTAL CPU TIME = 1080.3 ( 18.0 MIN)
TOTAL WALL CLOCK TIME= 1461.1 SECONDS, CPU UTILIZATION IS 73.93%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.08 TOTAL CPU TIME = 1080.4 ( 18.0 MIN)
TOTAL WALL CLOCK TIME= 1461.1 SECONDS, CPU UTILIZATION IS 73.94%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.81 TOTAL CPU TIME = 1086.2 ( 18.1 MIN)
TOTAL WALL CLOCK TIME= 1466.9 SECONDS, CPU UTILIZATION IS 74.05%
NSERCH= 31 ENERGY= -375.0781954
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0003589 -0.0003452 -0.0006103
2 C 6.0 -0.0003439 0.0003768 -0.0006603
3 O 8.0 0.0000070 -0.0003940 0.0001059
4 O 8.0 0.0003433 -0.0008102 0.0005205
5 O 8.0 -0.0003348 0.0008062 0.0005058
6 O 8.0 -0.0000305 0.0003664 0.0001385
MAXIMUM GRADIENT = 0.0008102 RMS GRADIENT = 0.0004534
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0004041644
PREDICTED ENERGY CHANGE WAS -0.0003798207 RATIO= 1.064
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.077199
RADIUS OF STEP TAKEN= 0.07720 CURRENT TRUST RADIUS= 0.27033
BEGINNING GEOMETRY SEARCH POINT NSERCH= 32 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7744002122 -0.0000370276 -0.0001919157
C 6.0 0.7744022753 0.0000210966 -0.0009412939
O 8.0 -1.3378833251 -0.8050325084 -0.7688986067
O 8.0 1.3374611395 -0.8026146244 0.7713493300
O 8.0 -1.3367085270 0.8046869789 0.7704399968
O 8.0 1.3371285779 0.8029760849 -0.7723023970
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5488027 * 1.2475740 * 2.3873343 * 1.2480565 *
2 C 1.5488027 * 0.0000000 2.3873877 * 1.2480754 * 2.3873217 *
3 O 1.2475740 * 2.3873877 * 0.0000000 3.0870435 2.2272767 *
4 O 2.3873343 * 1.2480754 * 3.0870435 0.0000000 3.1200325
5 O 1.2480565 * 2.3873217 * 2.2272767 * 3.1200325 0.0000000
6 O 2.3873706 * 1.2475558 * 3.1211203 2.2272814 * 3.0869827
6 O
1 C 2.3873706 *
2 C 1.2475558 *
3 O 3.1211203
4 O 2.2272814 *
5 O 3.0869827
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.02 TOTAL CPU TIME = 1086.2 ( 18.1 MIN)
TOTAL WALL CLOCK TIME= 1466.9 SECONDS, CPU UTILIZATION IS 74.05%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7220093
482 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.99 TOTAL CPU TIME = 1088.2 ( 18.1 MIN)
TOTAL WALL CLOCK TIME= 1481.0 SECONDS, CPU UTILIZATION IS 73.48%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 1.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0775598919 -375.0775598919 0.005787914 0.004274240
2 1 0 -375.0781498110 -0.0005899192 0.002794478 0.001322062
3 2 0 -375.0782226941 -0.0000728830 0.000411282 0.000305671
4 3 0 -375.0782250351 -0.0000023410 0.000422723 0.000158140
5 4 0 -375.0782257494 -0.0000007144 0.000116221 0.000055677
6 5 0 -375.0782258025 -0.0000000530 0.000033194 0.000024534
7 6 0 -375.0782258137 -0.0000000112 0.000017715 0.000005936
8 7 0 -375.0782258146 -0.0000000009 0.000003678 0.000001716
9 8 0 -375.0782258147 -0.0000000001 0.000001188 0.000000759
10 9 0 -375.0782258147 0.0000000000 0.000000742 0.000000309
11 10 0 -375.0782258147 0.0000000000 0.000000232 0.000000074
12 11 0 -375.0782258147 0.0000000000 0.000000041 0.000000012
13 12 0 -375.0782258147 0.0000000000 0.000000000 0.000000003
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 6.3 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0782258147 AFTER 13 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 6.87 TOTAL CPU TIME = 1095.0 ( 18.3 MIN)
TOTAL WALL CLOCK TIME= 1488.0 SECONDS, CPU UTILIZATION IS 73.59%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.08 TOTAL CPU TIME = 1095.1 ( 18.3 MIN)
TOTAL WALL CLOCK TIME= 1488.0 SECONDS, CPU UTILIZATION IS 73.60%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.82 TOTAL CPU TIME = 1100.9 ( 18.3 MIN)
TOTAL WALL CLOCK TIME= 1493.8 SECONDS, CPU UTILIZATION IS 73.70%
NSERCH= 32 ENERGY= -375.0782258
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0005411 -0.0002076 -0.0004652
2 C 6.0 -0.0005396 0.0002243 -0.0005051
3 O 8.0 -0.0001263 -0.0004976 -0.0001784
4 O 8.0 0.0003798 -0.0007756 0.0006663
5 O 8.0 -0.0003711 0.0007672 0.0006467
6 O 8.0 0.0001161 0.0004892 -0.0001642
MAXIMUM GRADIENT = 0.0007756 RMS GRADIENT = 0.0004748
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000303904
PREDICTED ENERGY CHANGE WAS -0.0000203364 RATIO= 1.494
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.076556
RADIUS OF STEP TAKEN= 0.07656 CURRENT TRUST RADIUS= 0.07720
BEGINNING GEOMETRY SEARCH POINT NSERCH= 33 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7744276460 -0.0000162520 0.0004422774
C 6.0 0.7744267590 0.0000212529 -0.0002884910
O 8.0 -1.3375841573 -0.7905619377 -0.7835545120
O 8.0 1.3378204512 -0.7884895537 0.7853224966
O 8.0 -1.3370865057 0.7905903988 0.7844769966
O 8.0 1.3368510270 0.7884560919 -0.7869436541
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5488546 * 1.2477014 * 2.3873247 * 1.2475393 *
2 C 1.5488546 * 0.0000000 2.3872825 * 1.2475361 * 2.3873300 *
3 O 1.2477014 * 2.3872825 * 0.0000000 3.1014785 2.2268286 *
4 O 2.3873247 * 1.2475361 * 3.1014785 0.0000000 3.1062230
5 O 1.2475393 * 2.3873300 * 2.2268286 * 3.1062230 0.0000000
6 O 2.3872920 * 1.2477087 * 3.1057870 2.2268317 * 3.1015011
6 O
1 C 2.3872920 *
2 C 1.2477087 *
3 O 3.1057870
4 O 2.2268317 *
5 O 3.1015011
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.02 TOTAL CPU TIME = 1101.0 ( 18.3 MIN)
TOTAL WALL CLOCK TIME= 1494.4 SECONDS, CPU UTILIZATION IS 73.67%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7217158
482 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.99 TOTAL CPU TIME = 1102.9 ( 18.4 MIN)
TOTAL WALL CLOCK TIME= 1508.5 SECONDS, CPU UTILIZATION IS 73.12%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 1.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0775833108 -375.0775833108 0.005951632 0.004178950
2 1 0 -375.0781644436 -0.0005811328 0.002886338 0.001307498
3 2 0 -375.0782361351 -0.0000716914 0.000438028 0.000301252
4 3 0 -375.0782384538 -0.0000023187 0.000469775 0.000154784
5 4 0 -375.0782391573 -0.0000007035 0.000097097 0.000048630
6 5 0 -375.0782392478 -0.0000000905 0.000036921 0.000017946
7 6 0 -375.0782392560 -0.0000000082 0.000020230 0.000005568
8 7 0 -375.0782392569 -0.0000000010 0.000002410 0.000001564
9 8 0 -375.0782392570 -0.0000000001 0.000001286 0.000000873
10 9 0 -375.0782392570 0.0000000000 0.000000639 0.000000264
11 10 0 -375.0782392570 0.0000000000 0.000000204 0.000000064
12 11 0 -375.0782392570 0.0000000000 0.000000048 0.000000012
13 12 0 -375.0782392570 0.0000000000 0.000000000 0.000000005
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 6.2 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0782392570 AFTER 13 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 6.87 TOTAL CPU TIME = 1109.8 ( 18.5 MIN)
TOTAL WALL CLOCK TIME= 1515.5 SECONDS, CPU UTILIZATION IS 73.23%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.08 TOTAL CPU TIME = 1109.9 ( 18.5 MIN)
TOTAL WALL CLOCK TIME= 1515.5 SECONDS, CPU UTILIZATION IS 73.24%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.81 TOTAL CPU TIME = 1115.7 ( 18.6 MIN)
TOTAL WALL CLOCK TIME= 1521.3 SECONDS, CPU UTILIZATION IS 73.34%
NSERCH= 33 ENERGY= -375.0782393
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0002993 0.0000667 0.0001614
2 C 6.0 -0.0003020 -0.0000718 0.0001716
3 O 8.0 -0.0001860 -0.0003522 -0.0003610
4 O 8.0 0.0001048 -0.0002645 0.0001973
5 O 8.0 -0.0001063 0.0002658 0.0001993
6 O 8.0 0.0001901 0.0003559 -0.0003686
MAXIMUM GRADIENT = 0.0003686 RMS GRADIENT = 0.0002444
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000134423
PREDICTED ENERGY CHANGE WAS -0.0000123943 RATIO= 1.085
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.007881
RADIUS OF STEP TAKEN= 0.00788 CURRENT TRUST RADIUS= 0.15311
BEGINNING GEOMETRY SEARCH POINT NSERCH= 34 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7744821414 -0.0000194010 0.0003152216
C 6.0 0.7744816530 0.0000213426 -0.0004164009
O 8.0 -1.3377057524 -0.7889278597 -0.7847297695
O 8.0 1.3378089266 -0.7867740544 0.7866199448
O 8.0 -1.3370674394 0.7888806065 0.7857757907
O 8.0 1.3369646818 0.7868193661 -0.7881096733
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5489640 * 1.2473544 * 2.3872645 * 1.2473226 *
2 C 1.5489640 * 0.0000000 2.3872419 * 1.2473215 * 2.3872655 *
3 O 1.2473544 * 2.3872419 * 0.0000000 3.1028251 2.2262003 *
4 O 2.3872645 * 1.2473215 * 3.1028251 0.0000000 3.1044568
5 O 1.2473226 * 2.3872655 * 2.2262003 * 3.1044568 0.0000000
6 O 2.3872446 * 1.2473568 * 3.1043281 2.2262009 * 3.1028322
6 O
1 C 2.3872446 *
2 C 1.2473568 *
3 O 3.1043281
4 O 2.2262009 *
5 O 3.1028322
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 1115.7 ( 18.6 MIN)
TOTAL WALL CLOCK TIME= 1521.3 SECONDS, CPU UTILIZATION IS 73.34%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7218311
482 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.99 TOTAL CPU TIME = 1117.7 ( 18.6 MIN)
TOTAL WALL CLOCK TIME= 1535.4 SECONDS, CPU UTILIZATION IS 72.80%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 1.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0782329289 -375.0782329289 0.000625189 0.000452581
2 1 0 -375.0782391692 -0.0000062402 0.000298993 0.000136250
3 2 0 -375.0782399301 -0.0000007609 0.000069968 0.000030291
4 3 0 -375.0782399574 -0.0000000273 0.000044392 0.000016487
5 4 0 -375.0782399665 -0.0000000091 0.000012406 0.000004930
6 5 0 -375.0782399674 -0.0000000009 0.000004437 0.000002051
7 6 0 -375.0782399675 -0.0000000001 0.000001961 0.000000845
8 7 0 -375.0782399675 0.0000000000 0.000000428 0.000000266
9 8 0 -375.0782399675 0.0000000000 0.000000175 0.000000088
10 9 0 -375.0782399675 0.0000000000 0.000000084 0.000000030
11 10 0 -375.0782399675 0.0000000000 0.000000000 0.000000006
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 5.2 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0782399675 AFTER 11 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 5.81 TOTAL CPU TIME = 1123.5 ( 18.7 MIN)
TOTAL WALL CLOCK TIME= 1541.8 SECONDS, CPU UTILIZATION IS 72.87%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.10 TOTAL CPU TIME = 1123.6 ( 18.7 MIN)
TOTAL WALL CLOCK TIME= 1541.8 SECONDS, CPU UTILIZATION IS 72.88%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.80 TOTAL CPU TIME = 1129.4 ( 18.8 MIN)
TOTAL WALL CLOCK TIME= 1547.5 SECONDS, CPU UTILIZATION IS 72.98%
NSERCH= 34 ENERGY= -375.0782400
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0000248 0.0000125 0.0000331
2 C 6.0 0.0000238 -0.0000140 0.0000370
3 O 8.0 0.0000036 0.0000119 0.0000122
4 O 8.0 -0.0000185 0.0000280 -0.0000468
5 O 8.0 0.0000180 -0.0000278 -0.0000456
6 O 8.0 -0.0000022 -0.0000105 0.0000101
MAXIMUM GRADIENT = 0.0000468 RMS GRADIENT = 0.0000247
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000007105
PREDICTED ENERGY CHANGE WAS -0.0000006916 RATIO= 1.027
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.004853
RADIUS OF STEP TAKEN= 0.00485 CURRENT TRUST RADIUS= 0.05000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 35 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7744736541 -0.0000230034 0.0002533434
C 6.0 0.7744737527 0.0000224582 -0.0004800095
O 8.0 -1.3377352942 -0.7880710061 -0.7856338814
O 8.0 1.3377606570 -0.7858700482 0.7875840608
O 8.0 -1.3370143664 0.7879807618 0.7867397130
O 8.0 1.3369888333 0.7859608377 -0.7890081128
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5489476 * 1.2473580 * 2.3872534 * 1.2473824 *
2 C 1.5489476 * 0.0000000 2.3872547 * 1.2473829 * 2.3872527 *
3 O 1.2473580 * 2.3872547 * 0.0000000 3.1037555 2.2262746 *
4 O 2.3872534 * 1.2473829 * 3.1037555 0.0000000 3.1034543
5 O 1.2473824 * 2.3872527 * 2.2262746 * 3.1034543 0.0000000
6 O 2.3872533 * 1.2473568 * 3.1035040 2.2262740 * 3.1037523
6 O
1 C 2.3872533 *
2 C 1.2473568 *
3 O 3.1035040
4 O 2.2262740 *
5 O 3.1037523
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 1129.4 ( 18.8 MIN)
TOTAL WALL CLOCK TIME= 1547.5 SECONDS, CPU UTILIZATION IS 72.98%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7219394
482 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.99 TOTAL CPU TIME = 1131.4 ( 18.9 MIN)
TOTAL WALL CLOCK TIME= 1561.6 SECONDS, CPU UTILIZATION IS 72.45%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 1.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0782373528 -375.0782373528 0.000390406 0.000267610
2 1 0 -375.0782396955 -0.0000023427 0.000190031 0.000080928
3 2 0 -375.0782399843 -0.0000002888 0.000031273 0.000018824
4 3 0 -375.0782399938 -0.0000000094 0.000029926 0.000009879
5 4 0 -375.0782399968 -0.0000000030 0.000004509 0.000002913
6 5 0 -375.0782399971 -0.0000000004 0.000002698 0.000001202
7 6 0 -375.0782399972 0.0000000000 0.000001200 0.000000299
8 7 0 -375.0782399972 0.0000000000 0.000000141 0.000000086
9 8 0 -375.0782399972 0.0000000000 0.000000065 0.000000043
10 9 0 -375.0782399972 0.0000000000 0.000000043 0.000000015
11 10 0 -375.0782399972 0.0000000000 0.000000000 0.000000003
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 5.2 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0782399972 AFTER 11 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 5.82 TOTAL CPU TIME = 1137.2 ( 19.0 MIN)
TOTAL WALL CLOCK TIME= 1568.0 SECONDS, CPU UTILIZATION IS 72.53%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.08 TOTAL CPU TIME = 1137.3 ( 19.0 MIN)
TOTAL WALL CLOCK TIME= 1568.0 SECONDS, CPU UTILIZATION IS 72.53%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.81 TOTAL CPU TIME = 1143.1 ( 19.1 MIN)
TOTAL WALL CLOCK TIME= 1573.8 SECONDS, CPU UTILIZATION IS 72.64%
NSERCH= 35 ENERGY= -375.0782400
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0000107 -0.0000104 -0.0000237
2 C 6.0 -0.0000103 0.0000113 -0.0000253
3 O 8.0 0.0000010 -0.0000044 -0.0000008
4 O 8.0 0.0000117 -0.0000179 0.0000250
5 O 8.0 -0.0000114 0.0000178 0.0000246
6 O 8.0 -0.0000017 0.0000036 0.0000002
MAXIMUM GRADIENT = 0.0000253 RMS GRADIENT = 0.0000146
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000000297
PREDICTED ENERGY CHANGE WAS -0.0000000403 RATIO= 0.736
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.000729
RADIUS OF STEP TAKEN= 0.00073 CURRENT TRUST RADIUS= 0.05000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 36 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7744754213 -0.0000225450 0.0002765963
C 6.0 0.7744754000 0.0000225759 -0.0004564690
O 8.0 -1.3377262808 -0.7881906051 -0.7855013310
O 8.0 1.3377744688 -0.7860035450 0.7874286589
O 8.0 -1.3370296141 0.7881133686 0.7865846351
O 8.0 1.3369813756 0.7860807505 -0.7888769767
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5489510 * 1.2473602 * 2.3872524 * 1.2473595 *
2 C 1.5489510 * 0.0000000 2.3872518 * 1.2473596 * 2.3872524 *
3 O 1.2473602 * 2.3872518 * 0.0000000 3.1036137 2.2262500 *
4 O 2.3872524 * 1.2473596 * 3.1036137 0.0000000 3.1036143
5 O 1.2473595 * 2.3872524 * 2.2262500 * 3.1036143 0.0000000
6 O 2.3872519 * 1.2473601 * 3.1036112 2.2262500 * 3.1036137
6 O
1 C 2.3872519 *
2 C 1.2473601 *
3 O 3.1036112
4 O 2.2262500 *
5 O 3.1036137
6 O 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 1143.1 ( 19.1 MIN)
TOTAL WALL CLOCK TIME= 1573.8 SECONDS, CPU UTILIZATION IS 72.64%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 7219282
482 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 2.00 TOTAL CPU TIME = 1145.1 ( 19.1 MIN)
TOTAL WALL CLOCK TIME= 1587.8 SECONDS, CPU UTILIZATION IS 72.12%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 1.00E-08
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
---------------START SECOND ORDER SCF---------------
1 0 0 -375.0782399390 -375.0782399390 0.000064727 0.000040364
2 1 0 -375.0782399929 -0.0000000540 0.000032105 0.000012167
3 2 0 -375.0782399995 -0.0000000066 0.000007044 0.000002808
4 3 0 -375.0782399998 -0.0000000003 0.000003783 0.000001802
5 4 0 -375.0782399999 -0.0000000001 0.000001662 0.000000590
6 5 0 -375.0782399999 0.0000000000 0.000000435 0.000000185
7 6 0 -375.0782399999 0.0000000000 0.000000208 0.000000056
8 7 0 -375.0782399999 0.0000000000 0.000000031 0.000000019
9 8 0 -375.0782399999 0.0000000000 0.000000000 0.000000008
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 4.2 SECONDS ( 0.5 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -375.0782399999 AFTER 9 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 4.76 TOTAL CPU TIME = 1149.9 ( 19.2 MIN)
TOTAL WALL CLOCK TIME= 1593.0 SECONDS, CPU UTILIZATION IS 72.19%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.09 TOTAL CPU TIME = 1150.0 ( 19.2 MIN)
TOTAL WALL CLOCK TIME= 1593.0 SECONDS, CPU UTILIZATION IS 72.19%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 5.80 TOTAL CPU TIME = 1155.8 ( 19.3 MIN)
TOTAL WALL CLOCK TIME= 1598.7 SECONDS, CPU UTILIZATION IS 72.29%
NSERCH= 36 ENERGY= -375.0782400
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0000000 0.0000002 0.0000007
2 C 6.0 -0.0000001 -0.0000002 0.0000007
3 O 8.0 -0.0000001 -0.0000001 -0.0000003
4 O 8.0 -0.0000001 0.0000002 -0.0000004
5 O 8.0 0.0000002 -0.0000002 -0.0000004
6 O 8.0 0.0000001 0.0000001 -0.0000003
MAXIMUM GRADIENT = 0.0000007 RMS GRADIENT = 0.0000003
***** EQUILIBRIUM GEOMETRY LOCATED *****
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 -0.7744754213 -0.0000225450 0.0002765963
C 6.0 0.7744754000 0.0000225759 -0.0004564690
O 8.0 -1.3377262808 -0.7881906051 -0.7855013310
O 8.0 1.3377744688 -0.7860035450 0.7874286589
O 8.0 -1.3370296141 0.7881133686 0.7865846351
O 8.0 1.3369813756 0.7860807505 -0.7888769767
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 O 4 O 5 O
1 C 0.0000000 1.5489510 * 1.2473602 * 2.3872524 * 1.2473595 *
2 C 1.5489510 * 0.0000000 2.3872518 * 1.2473596 * 2.3872524 *
3 O 1.2473602 * 2.3872518 * 0.0000000 3.1036137 2.2262500 *
4 O 2.3872524 * 1.2473596 * 3.1036137 0.0000000 3.1036143
5 O 1.2473595 * 2.3872524 * 2.2262500 * 3.1036143 0.0000000
6 O 2.3872519 * 1.2473601 * 3.1036112 2.2262500 * 3.1036137
6 O
1 C 2.3872519 *
2 C 1.2473601 *
3 O 3.1036112
4 O 2.2262500 *
5 O 3.1036137
6 O 0.0000000
* ... LESS THAN 3.000
NUCLEAR ENERGY = 210.3871874477
ELECTRONIC ENERGY = -585.4654274476
TOTAL ENERGY = -375.0782399999
------------------
MOLECULAR ORBITALS
------------------
1 2 3 4 5
-20.0981 -20.0981 -20.0980 -20.0980 -10.9292
A A A A A
1 C 1 S 0.000000 0.000000 -0.000015 -0.000003 0.704041
2 C 1 S 0.000000 -0.000002 0.000409 -0.000525 0.018501
3 C 1 X 0.000000 0.000000 0.000001 0.000048 -0.000360
4 C 1 Y -0.000013 -0.000097 0.000000 0.000000 0.000000
5 C 1 Z 0.000010 -0.000097 0.000000 0.000000 0.000000
6 C 1 S 0.000001 0.000001 -0.000004 0.000676 -0.001602
7 C 1 X 0.000001 -0.000002 0.000580 -0.000266 -0.001314
8 C 1 Y -0.000008 0.000211 0.000000 0.000000 0.000000
9 C 1 Z 0.000015 0.000210 0.000000 0.000000 0.000001
10 C 1 XX 0.000000 0.000000 -0.000103 0.000170 -0.001392
11 C 1 YY 0.000000 0.000001 -0.000303 0.000301 -0.001195
12 C 1 ZZ 0.000000 0.000001 -0.000302 0.000299 -0.001198
13 C 1 XY -0.000051 -0.000249 -0.000001 0.000001 0.000000
14 C 1 XZ 0.000043 -0.000250 -0.000001 0.000000 0.000000
15 C 1 YZ 0.000000 0.000001 -0.000282 0.000302 0.000777
16 C 2 S 0.000000 0.000000 0.000015 -0.000003 0.704046
17 C 2 S -0.000002 0.000000 -0.000410 -0.000525 0.018501
18 C 2 X 0.000000 0.000000 0.000001 -0.000048 0.000360
19 C 2 Y 0.000097 0.000010 0.000000 0.000000 0.000000
20 C 2 Z -0.000097 0.000013 0.000000 0.000000 0.000000
21 C 2 S 0.000001 0.000001 0.000005 0.000676 -0.001602
22 C 2 X 0.000002 -0.000001 0.000581 0.000265 0.001314
23 C 2 Y -0.000210 0.000015 0.000000 0.000000 0.000000
24 C 2 Z 0.000211 0.000008 -0.000001 -0.000001 -0.000001
25 C 2 XX 0.000001 0.000000 0.000103 0.000170 -0.001392
26 C 2 YY 0.000001 0.000000 0.000302 0.000299 -0.001198
27 C 2 ZZ 0.000001 0.000000 0.000303 0.000300 -0.001195
28 C 2 XY -0.000250 -0.000043 0.000000 0.000000 0.000000
29 C 2 XZ 0.000249 -0.000051 0.000000 0.000000 0.000000
30 C 2 YZ -0.000001 0.000000 -0.000283 -0.000301 -0.000777
31 O 3 S 0.012272 0.701129 0.498548 -0.499075 -0.000215
32 O 3 S 0.000260 0.014873 0.010519 -0.010535 0.000141
33 O 3 X 0.000007 0.000385 0.000301 -0.000313 -0.000055
34 O 3 Y 0.000007 0.000584 0.000394 -0.000399 0.000104
35 O 3 Z 0.000013 0.000582 0.000392 -0.000398 0.000104
36 O 3 S 0.000051 0.002894 0.002349 -0.002354 -0.000736
37 O 3 X -0.000002 -0.000096 -0.000018 -0.000009 0.000072
38 O 3 Y 0.000003 -0.000086 0.000029 -0.000037 -0.000743
39 O 3 Z -0.000006 -0.000086 0.000029 -0.000036 -0.000741
40 O 3 XX -0.000049 -0.002781 -0.001943 0.001925 -0.000002
41 O 3 YY -0.000052 -0.002724 -0.002022 0.002001 -0.000119
42 O 3 ZZ -0.000043 -0.002724 -0.002023 0.002002 -0.000118
43 O 3 XY 0.000004 -0.000006 0.000062 -0.000064 -0.000054
44 O 3 XZ -0.000004 -0.000006 0.000062 -0.000064 -0.000053
45 O 3 YZ 0.000002 0.000114 0.000082 -0.000081 -0.000166
46 O 4 S -0.705102 0.012347 -0.496263 -0.495742 -0.000215
47 O 4 S -0.014957 0.000262 -0.010470 -0.010465 0.000141
48 O 4 X 0.000388 -0.000007 0.000300 0.000312 0.000055
49 O 4 Y -0.000585 0.000013 -0.000391 -0.000395 0.000104
50 O 4 Z 0.000587 -0.000007 0.000391 0.000396 -0.000104
51 O 4 S -0.002913 0.000051 -0.002340 -0.002340 -0.000736
52 O 4 X -0.000096 0.000002 -0.000017 0.000009 -0.000072
53 O 4 Y 0.000086 -0.000006 -0.000029 -0.000037 -0.000741
54 O 4 Z -0.000086 -0.000003 0.000030 0.000037 0.000743
55 O 4 XX 0.002797 -0.000049 0.001934 0.001912 -0.000002
56 O 4 YY 0.002741 -0.000043 0.002014 0.001989 -0.000118
57 O 4 ZZ 0.002740 -0.000053 0.002013 0.001988 -0.000119
58 O 4 XY -0.000005 0.000004 0.000062 0.000064 0.000054
59 O 4 XZ 0.000006 0.000004 -0.000062 -0.000064 -0.000054
60 O 4 YZ 0.000114 -0.000002 0.000082 0.000080 0.000166
61 O 5 S -0.012216 -0.705334 0.495478 -0.496201 -0.000215
62 O 5 S -0.000259 -0.014962 0.010453 -0.010475 0.000141
63 O 5 X -0.000007 -0.000387 0.000299 -0.000311 -0.000055
64 O 5 Y 0.000007 0.000587 -0.000391 0.000397 -0.000104
65 O 5 Z 0.000013 0.000586 -0.000390 0.000396 -0.000104
66 O 5 S -0.000050 -0.002914 0.002337 -0.002343 -0.000736
67 O 5 X 0.000002 0.000096 -0.000017 -0.000009 0.000073
68 O 5 Y 0.000003 -0.000086 -0.000029 0.000037 0.000743
69 O 5 Z -0.000006 -0.000086 -0.000029 0.000037 0.000741
70 O 5 XX 0.000048 0.002798 -0.001931 0.001914 -0.000002
71 O 5 YY 0.000052 0.002741 -0.002010 0.001990 -0.000119
72 O 5 ZZ 0.000043 0.002741 -0.002010 0.001990 -0.000118
73 O 5 XY 0.000004 -0.000006 -0.000062 0.000064 0.000053
74 O 5 XZ -0.000004 -0.000005 -0.000062 0.000064 0.000053
75 O 5 YZ -0.000002 -0.000114 0.000082 -0.000080 -0.000166
76 O 6 S 0.701362 -0.012141 -0.499003 -0.498296 -0.000215
77 O 6 S 0.014878 -0.000258 -0.010528 -0.010519 0.000141
78 O 6 X -0.000385 0.000007 0.000301 0.000313 0.000055
79 O 6 Y -0.000582 0.000013 0.000393 0.000397 -0.000104
80 O 6 Z 0.000584 -0.000007 -0.000394 -0.000399 0.000104
81 O 6 S 0.002895 -0.000050 -0.002352 -0.002351 -0.000736
82 O 6 X 0.000096 -0.000002 -0.000018 0.000009 -0.000073
83 O 6 Y 0.000086 -0.000006 0.000029 0.000036 0.000741
84 O 6 Z -0.000087 -0.000003 -0.000029 -0.000037 -0.000743
85 O 6 XX -0.002782 0.000048 0.001945 0.001922 -0.000002
86 O 6 YY -0.002725 0.000043 0.002024 0.001998 -0.000118
87 O 6 ZZ -0.002725 0.000052 0.002024 0.001998 -0.000119
88 O 6 XY -0.000006 0.000004 -0.000062 -0.000064 -0.000053
89 O 6 XZ 0.000006 0.000004 0.000062 0.000064 0.000053
90 O 6 YZ -0.000114 0.000002 0.000083 0.000081 0.000166
6 7 8 9 10
-10.9287 -0.9935 -0.9587 -0.8711 -0.8711
A A A A A
1 C 1 S -0.704344 0.100840 -0.086781 0.000000 0.000000
2 C 1 S -0.018665 -0.195044 0.163360 0.000000 0.000000
3 C 1 X 0.000477 0.038595 -0.093090 -0.000061 -0.000050
4 C 1 Y 0.000000 0.000001 -0.000002 -0.128353 -0.124168
5 C 1 Z 0.000000 -0.000018 0.000044 -0.138070 -0.112513
6 C 1 S 0.007146 -0.044560 0.062898 0.000000 0.000000
7 C 1 X 0.005059 -0.015234 0.026116 0.000001 0.000005
8 C 1 Y 0.000000 0.000000 0.000001 0.011439 0.001105
9 C 1 Z -0.000002 0.000007 -0.000012 0.002413 0.011227
10 C 1 XX 0.000545 -0.000551 -0.013712 0.000013 0.000014
11 C 1 YY 0.000754 -0.001352 0.002827 0.000001 0.000001
12 C 1 ZZ 0.000758 -0.001261 0.002731 -0.000014 -0.000014
13 C 1 XY 0.000000 -0.000009 0.000009 0.019525 0.014802
14 C 1 XZ 0.000000 0.000000 0.000008 0.016945 0.017608
15 C 1 YZ -0.000849 -0.019505 0.020565 -0.000009 -0.000006
16 C 2 S 0.704340 0.100840 0.086781 0.000000 0.000000
17 C 2 S 0.018665 -0.195044 -0.163360 0.000000 0.000000
18 C 2 X 0.000477 -0.038595 -0.093090 -0.000062 0.000065
19 C 2 Y 0.000000 -0.000001 -0.000002 0.112512 -0.138070
20 C 2 Z 0.000000 0.000018 0.000044 -0.124169 0.128353
21 C 2 S -0.007146 -0.044560 -0.062898 0.000000 0.000000
22 C 2 X 0.005059 0.015234 0.026116 0.000001 -0.000005
23 C 2 Y 0.000000 0.000000 0.000001 -0.011227 0.002413
24 C 2 Z -0.000002 -0.000007 -0.000012 0.001105 -0.011439
25 C 2 XX -0.000545 -0.000551 0.013712 -0.000013 0.000017
26 C 2 YY -0.000758 -0.001261 -0.002731 0.000001 -0.000001
27 C 2 ZZ -0.000754 -0.001352 -0.002827 0.000012 -0.000016
28 C 2 XY 0.000000 0.000009 0.000010 0.017608 -0.016945
29 C 2 XZ 0.000000 -0.000001 -0.000010 -0.014802 0.019525
30 C 2 YZ -0.000849 0.019505 0.020565 -0.000009 0.000009
31 O 3 S 0.000125 0.090850 -0.097192 -0.113600 -0.100930
32 O 3 S -0.000595 -0.197903 0.211482 0.244170 0.216938
33 O 3 X -0.000047 -0.029350 0.023523 0.033963 0.030176
34 O 3 Y -0.000113 -0.043787 0.045510 0.033316 0.027003
35 O 3 Z -0.000113 -0.043655 0.045377 0.030630 0.029819
36 O 3 S 0.002303 -0.184746 0.202775 0.256729 0.228095
37 O 3 X 0.000075 -0.008707 0.005423 0.014803 0.013152
38 O 3 Y 0.001122 -0.017516 0.018831 0.010885 0.009164
39 O 3 Z 0.001119 -0.017464 0.018778 0.010345 0.009699
40 O 3 XX -0.000180 0.000061 -0.000628 0.001110 0.000987
41 O 3 YY -0.000175 -0.003790 0.004181 0.000411 0.000229
42 O 3 ZZ -0.000177 -0.003765 0.004152 0.000260 0.000367
43 O 3 XY 0.000102 -0.003544 0.003158 0.003756 0.002792
44 O 3 XZ 0.000101 -0.003534 0.003150 0.003203 0.003392
45 O 3 YZ 0.000362 -0.004670 0.005681 0.002766 0.002458
46 O 4 S -0.000125 0.090850 0.097193 0.100929 -0.113599
47 O 4 S 0.000595 -0.197903 -0.211484 -0.216937 0.244169
48 O 4 X -0.000047 0.029353 0.023526 0.030177 -0.033966
49 O 4 Y 0.000113 -0.043668 -0.045387 -0.029832 0.030645
50 O 4 Z -0.000113 0.043772 0.045499 0.026987 -0.033299
51 O 4 S -0.002303 -0.184747 -0.202777 -0.228094 0.256727
52 O 4 X 0.000075 0.008708 0.005424 0.013152 -0.014804
53 O 4 Y -0.001119 -0.017468 -0.018780 -0.009705 0.010351
54 O 4 Z 0.001122 0.017511 0.018828 0.009157 -0.010877
55 O 4 XX 0.000180 0.000061 0.000627 -0.000987 0.001111
56 O 4 YY 0.000177 -0.003768 -0.004155 -0.000369 0.000262
57 O 4 ZZ 0.000175 -0.003787 -0.004179 -0.000226 0.000408
58 O 4 XY 0.000101 0.003535 0.003150 0.003394 -0.003205
59 O 4 XZ -0.000101 -0.003544 -0.003159 -0.002790 0.003755
60 O 4 YZ 0.000362 0.004670 0.005681 0.002458 -0.002766
61 O 5 S 0.000125 0.090850 -0.097193 0.113599 0.100929
62 O 5 S -0.000595 -0.197904 0.211484 -0.244170 -0.216937
63 O 5 X -0.000047 -0.029312 0.023483 -0.033936 -0.030150
64 O 5 Y 0.000113 0.043785 -0.045509 0.033314 0.027001
65 O 5 Z 0.000113 0.043683 -0.045399 0.030662 0.029847
66 O 5 S 0.002303 -0.184747 0.202777 -0.256728 -0.228094
67 O 5 X 0.000074 -0.008692 0.005406 -0.014794 -0.013143
68 O 5 Y -0.001122 0.017515 -0.018831 0.010884 0.009163
69 O 5 Z -0.001120 0.017473 -0.018783 0.010359 0.009711
70 O 5 XX -0.000180 0.000066 -0.000632 -0.001105 -0.000982
71 O 5 YY -0.000175 -0.003789 0.004181 -0.000410 -0.000228
72 O 5 ZZ -0.000177 -0.003771 0.004157 -0.000265 -0.000372
73 O 5 XY -0.000101 0.003540 -0.003153 0.003754 0.002790
74 O 5 XZ -0.000101 0.003530 -0.003145 0.003204 0.003393
75 O 5 YZ 0.000362 -0.004673 0.005684 -0.002769 -0.002461
76 O 6 S -0.000125 0.090850 0.097192 -0.100930 0.113600
77 O 6 S 0.000595 -0.197903 -0.211482 0.216938 -0.244171
78 O 6 X -0.000047 0.029309 0.023480 -0.030149 0.033933
79 O 6 Y -0.000113 0.043670 0.045389 -0.029834 0.030647
80 O 6 Z 0.000113 -0.043800 -0.045521 0.027016 -0.033331
81 O 6 S -0.002303 -0.184746 -0.202775 0.228095 -0.256729
82 O 6 X 0.000074 0.008690 0.005405 -0.013143 0.014793
83 O 6 Y 0.001119 0.017469 0.018781 -0.009706 0.010352
84 O 6 Z -0.001123 -0.017519 -0.018833 0.009170 -0.010891
85 O 6 XX 0.000180 0.000067 0.000633 0.000982 -0.001104
86 O 6 YY 0.000177 -0.003768 -0.004155 0.000370 -0.000262
87 O 6 ZZ 0.000175 -0.003792 -0.004184 0.000231 -0.000414
88 O 6 XY -0.000101 -0.003530 -0.003145 0.003392 -0.003202
89 O 6 XZ 0.000101 0.003539 0.003153 -0.002791 0.003755
90 O 6 YZ 0.000362 0.004673 0.005684 -0.002461 0.002769
11 12 13 14 15
-0.4362 -0.2806 -0.2464 -0.2123 -0.2123
A A A A A
1 C 1 S -0.099617 -0.086961 0.038824 0.000000 0.000000
2 C 1 S 0.222024 0.185042 -0.098521 0.000000 0.000000
3 C 1 X 0.244675 -0.112734 0.232826 0.000106 0.000039
4 C 1 Y 0.000007 -0.000003 0.000006 0.096154 0.230316
5 C 1 Z -0.000116 0.000053 -0.000110 0.230204 0.095189
6 C 1 S 0.142163 0.170982 0.018985 0.000000 -0.000001
7 C 1 X 0.075072 0.055058 0.041171 0.000023 -0.000017
8 C 1 Y 0.000002 0.000002 0.000001 -0.032706 0.046067
9 C 1 Z -0.000035 -0.000026 -0.000019 0.046105 -0.032899
10 C 1 XX 0.018621 -0.007873 0.001353 -0.000003 -0.000003
11 C 1 YY -0.007644 -0.004661 0.002937 0.000000 0.000000
12 C 1 ZZ -0.007639 -0.004687 0.002949 0.000003 0.000003
13 C 1 XY 0.000000 0.000003 -0.000001 -0.004260 -0.003723
14 C 1 XZ -0.000014 0.000002 0.000001 -0.003718 -0.004245
15 C 1 YZ -0.001171 0.005674 -0.002654 0.000002 0.000002
16 C 2 S -0.099617 0.086961 0.038824 0.000000 0.000000
17 C 2 S 0.222024 -0.185042 -0.098521 0.000000 0.000000
18 C 2 X -0.244675 -0.112734 -0.232826 0.000112 -0.000052
19 C 2 Y -0.000007 -0.000003 -0.000006 -0.095189 0.230204
20 C 2 Z 0.000116 0.000053 0.000110 0.230316 -0.096154
21 C 2 S 0.142163 -0.170982 0.018985 0.000000 0.000001
22 C 2 X -0.075072 0.055058 -0.041171 0.000021 0.000014
23 C 2 Y -0.000002 0.000002 -0.000001 0.032899 0.046105
24 C 2 Z 0.000036 -0.000026 0.000020 0.046067 0.032706
25 C 2 XX 0.018621 0.007873 0.001353 0.000003 -0.000004
26 C 2 YY -0.007639 0.004687 0.002949 0.000000 0.000000
27 C 2 ZZ -0.007644 0.004661 0.002937 -0.000003 0.000004
28 C 2 XY 0.000001 0.000003 0.000001 -0.004245 0.003718
29 C 2 XZ -0.000014 -0.000002 0.000001 0.003723 -0.004260
30 C 2 YZ 0.001171 0.005674 0.002654 0.000002 -0.000002
31 O 3 S 0.054345 0.055070 -0.037551 -0.036299 -0.036244
32 O 3 S -0.120618 -0.117625 0.078986 0.077857 0.077740
33 O 3 X 0.105498 0.055532 0.042124 -0.169118 -0.168922
34 O 3 Y 0.027661 0.159900 -0.169452 -0.177661 -0.058522
35 O 3 Z 0.027534 0.159444 -0.169020 -0.058230 -0.177332
36 O 3 S -0.167634 -0.212815 0.146300 0.152579 0.152349
37 O 3 X 0.057902 0.025976 0.032709 -0.118356 -0.118219
38 O 3 Y 0.022037 0.106746 -0.116025 -0.117787 -0.036124
39 O 3 Z 0.021949 0.106447 -0.115731 -0.035927 -0.117576
40 O 3 XX 0.004539 -0.001889 0.005645 -0.005643 -0.005639
41 O 3 YY -0.000094 0.008401 -0.009361 -0.008159 0.001776
42 O 3 ZZ -0.000103 0.008344 -0.009305 0.001797 -0.008123
43 O 3 XY 0.005351 0.005269 -0.002074 -0.010642 -0.005681
44 O 3 XZ 0.005333 0.005255 -0.002071 -0.005662 -0.010616
45 O 3 YZ 0.000977 0.011189 -0.011624 -0.006220 -0.006243
46 O 4 S 0.054345 -0.055070 -0.037551 0.036244 -0.036299
47 O 4 S -0.120618 0.117625 0.078986 -0.077739 0.077857
48 O 4 X -0.105500 0.055543 -0.042113 -0.168874 0.169182
49 O 4 Y 0.027581 -0.159469 -0.169002 0.177406 -0.058304
50 O 4 Z -0.027608 0.159872 0.169475 -0.058437 0.177576
51 O 4 S -0.167634 0.212816 0.146300 -0.152348 0.152578
52 O 4 X -0.057903 0.025982 -0.032702 -0.118185 0.118400
53 O 4 Y 0.021975 -0.106459 -0.115717 0.117628 -0.035979
54 O 4 Z -0.022008 0.106733 0.116043 -0.036064 0.117727
55 O 4 XX 0.004540 0.001889 0.005644 0.005636 -0.005648
56 O 4 YY -0.000099 -0.008348 -0.009307 0.008131 0.001793
57 O 4 ZZ -0.000099 -0.008396 -0.009359 -0.001781 -0.008149
58 O 4 XY -0.005336 0.005255 0.002069 -0.010618 0.005668
59 O 4 XZ 0.005348 -0.005270 -0.002077 0.005674 -0.010640
60 O 4 YZ -0.000976 0.011189 0.011624 -0.006241 0.006221
61 O 5 S 0.054345 0.055070 -0.037551 0.036299 0.036244
62 O 5 S -0.120618 -0.117625 0.078986 -0.077857 -0.077739
63 O 5 X 0.105474 0.055392 0.042274 0.169074 0.168759
64 O 5 Y -0.027655 -0.159897 0.169456 -0.177651 -0.058512
65 O 5 Z -0.027633 -0.159497 0.168981 -0.058389 -0.177491
66 O 5 S -0.167634 -0.212816 0.146300 -0.152578 -0.152348
67 O 5 X 0.057882 0.025882 0.032811 0.118329 0.118110
68 O 5 Y -0.022034 -0.106745 0.116028 -0.117779 -0.036116
69 O 5 Z -0.022004 -0.106472 0.115701 -0.036038 -0.117687
70 O 5 XX 0.004531 -0.001897 0.005648 0.005635 0.005622
71 O 5 YY -0.000095 0.008400 -0.009361 0.008158 -0.001777
72 O 5 ZZ -0.000094 0.008353 -0.009309 -0.001788 0.008141
73 O 5 XY -0.005350 -0.005259 0.002064 -0.010636 -0.005675
74 O 5 XZ -0.005338 -0.005244 0.002056 -0.005670 -0.010614
75 O 5 YZ 0.000981 0.011194 -0.011626 0.006229 0.006248
76 O 6 S 0.054345 -0.055070 -0.037551 -0.036244 0.036299
77 O 6 S -0.120618 0.117625 0.078986 0.077740 -0.077857
78 O 6 X -0.105472 0.055381 -0.042285 0.168807 -0.169009
79 O 6 Y -0.027587 0.159472 0.168999 0.177416 -0.058315
80 O 6 Z 0.027708 -0.159925 -0.169434 -0.058598 0.177737
81 O 6 S -0.167634 0.212815 0.146300 0.152349 -0.152579
82 O 6 X -0.057881 0.025875 -0.032819 0.118144 -0.118286
83 O 6 Y -0.021978 0.106460 0.115715 0.117635 -0.035986
84 O 6 Z 0.022063 -0.106757 -0.116011 -0.036177 0.117839
85 O 6 XX 0.004530 0.001898 0.005648 -0.005625 0.005630
86 O 6 YY -0.000099 -0.008349 -0.009307 -0.008133 -0.001793
87 O 6 ZZ -0.000090 -0.008405 -0.009363 0.001772 0.008167
88 O 6 XY 0.005336 -0.005244 -0.002057 -0.010612 0.005663
89 O 6 XZ -0.005353 0.005258 0.002060 0.005682 -0.010637
90 O 6 YZ -0.000982 0.011194 0.011626 0.006251 -0.006227
16 17 18 19 20
-0.1523 -0.1523 -0.0973 -0.0143 -0.0143
A A A A A
1 C 1 S 0.000000 0.000000 -0.032053 0.000000 0.000000
2 C 1 S 0.000000 0.000000 0.073484 0.000000 0.000000
3 C 1 X -0.000104 -0.000032 0.078490 -0.000021 0.000005
4 C 1 Y 0.069624 0.210212 0.000002 -0.010820 0.045388
5 C 1 Z -0.214896 -0.054756 -0.000038 -0.045001 0.012105
6 C 1 S 0.000000 0.000000 0.036338 0.000000 0.000000
7 C 1 X -0.000041 -0.000038 0.126862 0.000020 -0.000021
8 C 1 Y 0.081415 0.075249 0.000004 0.046300 -0.045969
9 C 1 Z -0.081175 -0.075944 -0.000060 0.044383 -0.047584
10 C 1 XX 0.000016 0.000000 -0.027931 0.000018 -0.000013
11 C 1 YY 0.000000 -0.000001 0.012349 0.000001 -0.000001
12 C 1 ZZ -0.000016 0.000001 0.012263 -0.000019 0.000014
13 C 1 XY -0.000515 -0.019275 0.000007 0.016320 -0.023428
14 C 1 XZ 0.019263 -0.000833 0.000021 0.022866 -0.016978
15 C 1 YZ 0.000001 0.000009 0.018499 -0.000007 0.000011
16 C 2 S 0.000000 0.000000 0.032053 0.000000 0.000000
17 C 2 S 0.000000 0.000000 -0.073484 0.000000 0.000000
18 C 2 X 0.000098 -0.000027 0.078490 -0.000022 -0.000006
19 C 2 Y 0.054756 -0.214896 0.000002 0.012105 0.045001
20 C 2 Z 0.210212 -0.069624 -0.000037 -0.045388 -0.010820
21 C 2 S 0.000000 0.000000 -0.036338 0.000000 0.000000
22 C 2 X 0.000033 -0.000036 0.126862 0.000023 0.000024
23 C 2 Y 0.075944 -0.081175 0.000004 -0.047584 -0.044383
24 C 2 Z 0.075249 -0.081415 -0.000060 0.045969 0.046300
25 C 2 XX 0.000016 0.000001 0.027930 -0.000020 -0.000015
26 C 2 YY 0.000000 -0.000001 -0.012263 0.000001 0.000001
27 C 2 ZZ -0.000016 0.000000 -0.012349 0.000019 0.000013
28 C 2 XY -0.000833 -0.019263 0.000010 0.016978 0.022866
29 C 2 XZ 0.019275 -0.000515 -0.000023 -0.023428 -0.016320
30 C 2 YZ 0.000001 0.000009 0.018499 -0.000009 -0.000011
31 O 3 S 0.009283 -0.009982 0.000106 -0.002363 0.002438
32 O 3 S -0.017770 0.019109 -0.008084 0.001780 -0.001836
33 O 3 X 0.044550 -0.048073 0.289000 -0.233621 0.240967
34 O 3 Y 0.237850 0.074047 -0.053569 0.184708 -0.119254
35 O 3 Z -0.091764 -0.232027 -0.053571 0.113077 -0.188130
36 O 3 S -0.046378 0.049873 0.039728 0.035417 -0.036536
37 O 3 X 0.030979 -0.033436 0.222498 -0.185352 0.191177
38 O 3 Y 0.171971 0.056834 -0.025770 0.156715 -0.099870
39 O 3 Z -0.069635 -0.167531 -0.025813 0.094624 -0.159575
40 O 3 XX 0.000985 -0.001069 0.004826 -0.010474 0.010804
41 O 3 YY 0.015920 0.009243 -0.004914 0.007262 -0.001743
42 O 3 ZZ -0.010388 -0.015183 -0.004913 0.001488 -0.007283
43 O 3 XY 0.008491 0.001540 0.006948 -0.001962 0.003302
44 O 3 XZ -0.002183 -0.008367 0.006925 -0.003231 0.002048
45 O 3 YZ 0.003503 -0.003854 -0.001690 0.006600 -0.006827
46 O 4 S 0.009982 0.009283 -0.000106 0.002438 0.002363
47 O 4 S -0.019109 -0.017770 0.008084 -0.001836 -0.001780
48 O 4 X -0.047934 -0.044710 0.288997 -0.240989 -0.233577
49 O 4 Y 0.232048 -0.091746 0.053444 -0.188025 -0.112970
50 O 4 Z 0.074071 -0.237827 -0.053716 0.119373 0.184827
51 O 4 S -0.049873 -0.046377 -0.039728 -0.036536 -0.035418
52 O 4 X -0.033333 -0.031097 0.222497 -0.191197 -0.185315
53 O 4 Y 0.167546 -0.069622 0.025715 -0.159492 -0.094539
54 O 4 Z 0.056851 -0.171956 -0.025883 0.099965 0.156810
55 O 4 XX 0.001061 0.000995 -0.004827 0.010806 0.010474
56 O 4 YY 0.015189 -0.010390 0.004907 -0.007281 -0.001486
57 O 4 ZZ -0.009242 0.015913 0.004920 -0.001745 -0.007264
58 O 4 XY -0.008362 0.002176 0.006929 -0.002053 -0.003234
59 O 4 XZ -0.001548 0.008498 -0.006943 0.003298 0.001954
60 O 4 YZ -0.003849 -0.003508 -0.001690 0.006827 0.006601
61 O 5 S -0.009283 0.009982 0.000106 0.002363 -0.002438
62 O 5 S 0.017770 -0.019109 -0.008084 -0.001780 0.001836
63 O 5 X -0.044651 0.047850 0.289048 0.233717 -0.241136
64 O 5 Y 0.237847 0.074050 0.053588 0.184725 -0.119267
65 O 5 Z -0.091723 -0.232072 0.053299 0.112852 -0.187903
66 O 5 S 0.046378 -0.049873 0.039728 -0.035417 0.036537
67 O 5 X -0.031055 0.033274 0.222521 0.185432 -0.191321
68 O 5 Y 0.171969 0.056837 0.025784 0.156729 -0.099881
69 O 5 Z -0.069607 -0.167563 0.025604 0.094445 -0.159395
70 O 5 XX -0.000990 0.001055 0.004815 0.010469 -0.010801
71 O 5 YY -0.015919 -0.009243 -0.004915 -0.007262 0.001743
72 O 5 ZZ 0.010392 0.015197 -0.004901 -0.001483 0.007279
73 O 5 XY 0.008489 0.001545 -0.006949 -0.001967 0.003308
74 O 5 XZ -0.002171 -0.008352 -0.006935 -0.003244 0.002067
75 O 5 YZ -0.003512 0.003852 -0.001683 -0.006599 0.006824
76 O 6 S -0.009982 -0.009283 -0.000106 -0.002438 -0.002363
77 O 6 S 0.019109 0.017770 0.008084 0.001836 0.001780
78 O 6 X 0.047990 0.044490 0.289051 0.241113 0.233760
79 O 6 Y 0.232051 -0.091743 -0.053426 -0.188008 -0.112958
80 O 6 Z 0.074025 -0.237869 0.053441 0.119148 0.184605
81 O 6 S 0.049873 0.046378 -0.039728 0.036536 0.035417
82 O 6 X 0.033377 0.030938 0.222523 0.191301 0.185470
83 O 6 Y 0.167548 -0.069620 -0.025701 -0.159478 -0.094529
84 O 6 Z 0.056819 -0.171985 0.025671 0.099787 0.156634
85 O 6 XX -0.001063 -0.000981 -0.004815 -0.010800 -0.010470
86 O 6 YY -0.015190 0.010390 0.004907 0.007281 0.001485
87 O 6 ZZ 0.009244 -0.015927 0.004909 0.001740 0.007260
88 O 6 XY -0.008357 0.002178 -0.006931 -0.002061 -0.003241
89 O 6 XZ -0.001537 0.008481 0.006954 0.003312 0.001974
90 O 6 YZ 0.003857 0.003507 -0.001683 -0.006825 -0.006598
21 22 23 24 25
-0.0097 0.0042 0.0454 0.6503 0.6503
A A A A A
1 C 1 S 0.000000 0.000000 0.026979 0.000000 0.000000
2 C 1 S 0.000000 0.000000 -0.067009 0.000000 0.000000
3 C 1 X 0.000000 0.000000 -0.251799 -0.000118 0.000129
4 C 1 Y 0.000000 0.000000 -0.000007 0.261152 -0.231213
5 C 1 Z 0.000000 0.000000 0.000119 -0.233015 0.260794
6 C 1 S 0.000000 0.000000 -0.233269 -0.000006 0.000003
7 C 1 X 0.000000 0.000000 -0.037355 -0.000093 0.000237
8 C 1 Y 0.000001 0.000000 -0.000001 0.493787 -0.160673
9 C 1 Z 0.000001 0.000000 0.000017 -0.164079 0.493537
10 C 1 XX 0.000000 0.000000 -0.048330 0.000001 0.000020
11 C 1 YY -0.031855 -0.029610 0.016578 0.000001 0.000000
12 C 1 ZZ 0.031855 0.029610 0.016483 -0.000002 -0.000020
13 C 1 XY 0.000001 0.000001 0.000008 0.024584 0.002251
14 C 1 XZ 0.000018 0.000016 0.000035 0.002081 0.024587
15 C 1 YZ 0.000099 0.000092 0.020513 -0.000012 0.000000
16 C 2 S 0.000000 0.000000 0.026979 0.000000 0.000000
17 C 2 S 0.000000 0.000000 -0.067009 0.000000 0.000000
18 C 2 X 0.000000 0.000000 0.251799 0.000102 0.000118
19 C 2 Y 0.000000 0.000000 0.000007 0.260795 0.233015
20 C 2 Z 0.000000 0.000000 -0.000120 0.231213 0.261152
21 C 2 S 0.000000 0.000000 -0.233269 0.000006 0.000003
22 C 2 X 0.000000 0.000000 0.037355 0.000061 0.000230
23 C 2 Y -0.000001 0.000000 0.000001 0.493537 0.164081
24 C 2 Z 0.000001 0.000000 -0.000018 0.160672 0.493787
25 C 2 XX 0.000000 0.000000 -0.048330 0.000003 -0.000020
26 C 2 YY -0.031855 0.029610 0.016483 -0.000001 0.000000
27 C 2 ZZ 0.031855 -0.029610 0.016578 -0.000002 0.000020
28 C 2 XY 0.000001 -0.000001 -0.000012 -0.024587 0.002081
29 C 2 XZ 0.000017 -0.000016 0.000036 0.002251 -0.024584
30 C 2 YZ 0.000099 -0.000092 -0.020513 0.000012 -0.000002
31 O 3 S 0.000000 0.000000 -0.007435 -0.014134 -0.014193
32 O 3 S 0.000000 0.000000 0.014801 0.025398 0.025505
33 O 3 X -0.000109 -0.000109 0.289364 0.074786 0.074961
34 O 3 Y 0.213078 0.218193 0.001345 -0.139914 0.140717
35 O 3 Z -0.213647 -0.218779 0.001197 0.141645 -0.139733
36 O 3 S 0.000001 0.000000 0.060509 0.181720 0.182486
37 O 3 X -0.000098 -0.000096 0.265514 0.111747 0.112012
38 O 3 Y 0.192519 0.191263 0.008592 -0.175338 0.235296
39 O 3 Z -0.193033 -0.191777 0.008437 0.236450 -0.175031
40 O 3 XX -0.000006 -0.000005 0.001262 -0.004473 -0.004484
41 O 3 YY 0.011884 0.012082 0.000972 0.006994 -0.006746
42 O 3 ZZ -0.011878 -0.012078 0.000951 -0.006776 0.006957
43 O 3 XY 0.006337 0.005326 0.006280 0.007548 -0.001923
44 O 3 XZ -0.006361 -0.005347 0.006262 -0.001976 0.007551
45 O 3 YZ -0.000040 -0.000040 0.003316 0.000388 0.000437
46 O 4 S 0.000000 0.000000 -0.007435 -0.014193 0.014134
47 O 4 S 0.000000 0.000000 0.014801 0.025505 -0.025398
48 O 4 X 0.000093 -0.000098 -0.289364 -0.075093 0.074652
49 O 4 Y 0.213646 -0.218778 0.001325 -0.139701 -0.141678
50 O 4 Z 0.213077 -0.218192 -0.001199 -0.140679 -0.139951
51 O 4 S -0.000001 0.000000 0.060510 0.182486 -0.181719
52 O 4 X 0.000084 -0.000086 -0.265515 -0.112208 0.111553
53 O 4 Y 0.193032 -0.191776 0.008554 -0.174982 -0.236499
54 O 4 Z 0.192518 -0.191263 -0.008459 -0.235239 -0.175394
55 O 4 XX -0.000005 0.000004 0.001263 -0.004492 0.004465
56 O 4 YY 0.011883 -0.012082 0.000956 0.006963 0.006777
57 O 4 ZZ -0.011878 0.012078 0.000967 -0.006744 -0.006987
58 O 4 XY -0.006355 0.005341 -0.006264 -0.007545 -0.001975
59 O 4 XZ -0.006344 0.005333 0.006279 -0.001924 -0.007554
60 O 4 YZ -0.000034 0.000035 -0.003315 -0.000432 0.000392
61 O 5 S 0.000000 0.000000 -0.007435 0.014133 0.014193
62 O 5 S 0.000000 0.000000 0.014801 -0.025398 -0.025506
63 O 5 X 0.000109 0.000109 0.289363 -0.074643 -0.075101
64 O 5 Y -0.213074 -0.218193 -0.001328 -0.139918 0.140713
65 O 5 Z 0.213649 0.218778 -0.001470 0.141715 -0.139663
66 O 5 S -0.000001 0.000000 0.060510 -0.181717 -0.182488
67 O 5 X 0.000098 0.000096 0.265507 -0.111512 -0.112191
68 O 5 Y -0.192516 -0.191263 -0.008577 -0.175346 0.235290
69 O 5 Z 0.193035 0.191776 -0.008687 0.236554 -0.174925
70 O 5 XX 0.000006 0.000005 0.001253 0.004469 0.004497
71 O 5 YY 0.011883 0.012082 0.000972 -0.006993 0.006746
72 O 5 ZZ -0.011888 -0.012086 0.000962 0.006779 -0.006969
73 O 5 XY -0.006338 -0.005326 -0.006277 0.007548 -0.001923
74 O 5 XZ 0.006348 0.005334 -0.006262 -0.001974 0.007539
75 O 5 YZ -0.000034 -0.000035 0.003321 -0.000395 -0.000434
76 O 6 S 0.000000 0.000000 -0.007435 0.014193 -0.014133
77 O 6 S 0.000000 0.000000 0.014801 -0.025505 0.025398
78 O 6 X -0.000093 0.000098 -0.289363 0.074968 -0.074777
79 O 6 Y -0.213650 0.218779 -0.001341 -0.139696 -0.141682
80 O 6 Z -0.213075 0.218193 0.001474 -0.140751 -0.139880
81 O 6 S 0.000001 0.000000 0.060509 -0.182489 0.181718
82 O 6 X -0.000084 0.000086 -0.265506 0.111996 -0.111706
83 O 6 Y -0.193036 0.191777 -0.008569 -0.174974 -0.236505
84 O 6 Z -0.192516 0.191263 0.008711 -0.235347 -0.175289
85 O 6 XX 0.000005 -0.000004 0.001252 0.004489 -0.004478
86 O 6 YY 0.011884 -0.012082 0.000957 -0.006963 -0.006777
87 O 6 ZZ -0.011888 0.012086 0.000977 0.006747 0.007000
88 O 6 XY 0.006354 -0.005340 0.006260 -0.007544 -0.001975
89 O 6 XZ 0.006331 -0.005319 -0.006279 -0.001922 -0.007542
90 O 6 YZ -0.000040 0.000040 -0.003322 0.000439 -0.000390
26 27 28 29 30
0.8357 0.8718 0.9772 1.0033 1.0033
A A A A A
1 C 1 S -0.121203 -0.042188 0.080617 0.000000 0.000000
2 C 1 S 0.019773 -0.233844 -0.097669 -0.000002 -0.000001
3 C 1 X 0.172241 -0.193583 -0.272271 -0.000047 -0.000095
4 C 1 Y 0.000006 -0.000005 -0.000008 0.206578 -0.062751
5 C 1 Z -0.000082 0.000091 0.000130 -0.084345 -0.198808
6 C 1 S 2.881346 2.395571 -1.632780 0.000002 -0.000007
7 C 1 X -0.113277 -1.151160 -2.845548 0.000124 -0.001213
8 C 1 Y 0.000000 -0.000032 -0.000070 1.779143 -1.996964
9 C 1 Z 0.000055 0.000543 0.001369 0.393685 -2.639363
10 C 1 XX -0.019641 -0.032480 0.018001 0.000006 0.000027
11 C 1 YY 0.020344 0.004123 0.008474 -0.000002 0.000001
12 C 1 ZZ 0.020334 0.004033 0.008348 -0.000005 -0.000028
13 C 1 XY 0.000000 0.000008 0.000013 -0.029889 0.017187
14 C 1 XZ 0.000022 0.000019 -0.000006 0.005968 0.033926
15 C 1 YZ 0.002261 0.019221 0.027334 0.000014 -0.000007
16 C 2 S 0.121203 -0.042188 -0.080617 0.000000 -0.000001
17 C 2 S -0.019773 -0.233844 0.097669 0.000000 0.000002
18 C 2 X 0.172241 0.193583 -0.272271 0.000035 0.000092
19 C 2 Y 0.000006 0.000005 -0.000008 -0.198808 0.084345
20 C 2 Z -0.000081 -0.000092 0.000127 0.062752 0.206578
21 C 2 S -2.881346 2.395571 1.632780 0.000006 0.000005
22 C 2 X -0.113277 1.151160 -2.845548 0.001016 0.000830
23 C 2 Y 0.000000 0.000033 -0.000070 -2.639359 -0.393685
24 C 2 Z 0.000052 -0.000547 0.001324 1.996966 1.779146
25 C 2 XX 0.019641 -0.032480 -0.018001 0.000016 0.000024
26 C 2 YY -0.020334 0.004033 -0.008348 -0.000002 0.000000
27 C 2 ZZ -0.020344 0.004123 -0.008474 -0.000014 -0.000025
28 C 2 XY 0.000002 -0.000010 0.000013 -0.033926 0.005968
29 C 2 XZ -0.000022 0.000021 0.000004 0.017187 0.029889
30 C 2 YZ 0.002261 -0.019221 0.027334 0.000017 -0.000002
31 O 3 S 0.056594 0.060729 0.028255 -0.036599 0.078013
32 O 3 S -0.033198 -0.087987 -0.054681 0.026014 -0.055451
33 O 3 X -0.020468 0.015736 0.128672 0.032806 -0.069875
34 O 3 Y -0.079654 -0.047750 -0.014297 -0.047130 0.002269
35 O 3 Z -0.079430 -0.047630 -0.014324 0.028491 0.037723
36 O 3 S -1.033443 -1.115007 -0.579893 0.944276 -2.012796
37 O 3 X -0.242930 -0.009539 0.342277 0.306764 -0.653656
38 O 3 Y -0.394297 -0.479141 -0.296440 0.020608 -0.489754
39 O 3 Z -0.393120 -0.477854 -0.295821 0.363247 -0.327274
40 O 3 XX 0.017103 0.010141 0.006004 -0.007962 0.017005
41 O 3 YY 0.018504 -0.005623 -0.014863 0.009676 0.020615
42 O 3 ZZ 0.018678 -0.005438 -0.014760 -0.022117 0.005871
43 O 3 XY -0.007272 -0.017371 -0.016480 -0.005401 -0.025955
44 O 3 XZ -0.007234 -0.017316 -0.016439 0.023412 -0.012362
45 O 3 YZ -0.036100 -0.036531 -0.019071 0.012464 -0.026678
46 O 4 S -0.056595 0.060729 -0.028256 0.078013 0.036599
47 O 4 S 0.033198 -0.087986 0.054681 -0.055450 -0.026013
48 O 4 X -0.020473 -0.015734 0.128670 0.069893 0.032770
49 O 4 Y 0.079439 -0.047622 0.014267 0.037693 -0.028505
50 O 4 Z -0.079644 0.047758 -0.014361 -0.002306 -0.047147
51 O 4 S 1.033448 -1.115008 0.579926 -2.012788 -0.944275
52 O 4 X -0.242956 0.009567 0.342249 0.653761 0.306615
53 O 4 Y 0.393228 -0.477858 0.295676 -0.327558 -0.363382
54 O 4 Z -0.394176 0.479137 -0.296619 0.489421 0.020452
55 O 4 XX -0.017102 0.010139 -0.006003 0.016992 0.007985
56 O 4 YY -0.018672 -0.005451 0.014772 0.005862 0.022099
57 O 4 ZZ -0.018510 -0.005608 0.014848 0.020638 -0.009680
58 O 4 XY -0.007253 0.017326 -0.016438 0.012369 0.023426
59 O 4 XZ 0.007256 -0.017364 0.016484 -0.025941 0.005396
60 O 4 YZ -0.036099 0.036530 -0.019071 0.026683 0.012450
61 O 5 S 0.056595 0.060729 0.028256 0.036599 -0.078013
62 O 5 S -0.033198 -0.087986 -0.054681 -0.026014 0.055450
63 O 5 X -0.020398 0.015779 0.128684 -0.032775 0.069914
64 O 5 Y 0.079652 0.047750 0.014305 -0.047132 0.002274
65 O 5 Z 0.079450 0.047615 0.014201 0.028522 0.037659
66 O 5 S -1.033449 -1.115009 -0.579926 -0.944285 2.012783
67 O 5 X -0.242584 -0.009115 0.342529 -0.306420 0.653380
68 O 5 Y 0.394283 0.479141 0.296470 0.020594 -0.489710
69 O 5 Z 0.393350 0.477863 0.295501 0.363540 -0.327882
70 O 5 XX 0.017114 0.010167 0.006030 0.008001 -0.017023
71 O 5 YY 0.018505 -0.005621 -0.014861 -0.009676 -0.020618
72 O 5 ZZ 0.018666 -0.005466 -0.014787 0.022078 -0.005851
73 O 5 XY 0.007238 0.017338 0.016464 -0.005411 -0.025930
74 O 5 XZ 0.007238 0.017301 0.016417 0.023429 -0.012351
75 O 5 YZ -0.036106 -0.036547 -0.019086 -0.012458 0.026701
76 O 6 S -0.056594 0.060729 -0.028255 -0.078013 -0.036599
77 O 6 S 0.033198 -0.087986 0.054681 0.055450 0.026014
78 O 6 X -0.020393 -0.015782 0.128686 -0.069896 -0.032810
79 O 6 Y -0.079441 0.047622 -0.014259 0.037689 -0.028508
80 O 6 Z 0.079663 -0.047742 0.014241 -0.002238 -0.047115
81 O 6 S 1.033443 -1.115008 0.579893 2.012790 0.944291
82 O 6 X -0.242557 0.009086 0.342557 -0.653275 -0.306569
83 O 6 Y -0.393241 0.477858 -0.295646 -0.327597 -0.363406
84 O 6 Z 0.394405 -0.479146 0.296291 0.490044 0.020751
85 O 6 XX -0.017115 0.010169 -0.006031 -0.017036 -0.007979
86 O 6 YY -0.018672 -0.005453 0.014774 -0.005861 -0.022096
87 O 6 ZZ -0.018498 -0.005636 0.014875 -0.020595 0.009672
88 O 6 XY 0.007219 -0.017290 0.016418 0.012343 0.023415
89 O 6 XZ -0.007255 0.017345 -0.016460 -0.025944 0.005416
90 O 6 YZ -0.036107 0.036548 -0.019087 -0.026696 -0.012472
31 32 33
1.2026 1.2026 1.2288
A A A
1 C 1 S 0.000000 0.000000 0.039593
2 C 1 S 0.000000 -0.000001 0.034447
3 C 1 X -0.000198 -0.000289 0.762223
4 C 1 Y 0.598884 0.371900 0.000019
5 C 1 Z -0.392914 -0.587385 -0.000357
6 C 1 S -0.000011 -0.000001 -2.149382
7 C 1 X 0.000613 0.000168 -1.747364
8 C 1 Y -0.309811 -1.285792 -0.000052
9 C 1 Z 1.296081 0.270996 0.000814
10 C 1 XX 0.000014 -0.000024 -0.081243
11 C 1 YY 0.000002 -0.000001 0.042714
12 C 1 ZZ -0.000016 0.000024 0.042428
13 C 1 XY 0.029391 -0.021171 0.000025
14 C 1 XZ 0.020119 -0.030012 0.000066
15 C 1 YZ -0.000013 0.000009 0.061538
16 C 2 S 0.000000 0.000000 -0.039593
17 C 2 S 0.000000 -0.000001 -0.034447
18 C 2 X 0.000164 -0.000272 0.762223
19 C 2 Y 0.587386 -0.392914 0.000019
20 C 2 Z 0.371899 -0.598883 -0.000364
21 C 2 S 0.000011 -0.000002 2.149382
22 C 2 X -0.000610 0.000107 -1.747364
23 C 2 Y -0.270996 1.296081 -0.000051
24 C 2 Z -1.285792 0.309811 0.000840
25 C 2 XX 0.000020 0.000025 0.081243
26 C 2 YY -0.000002 -0.000001 -0.042428
27 C 2 ZZ -0.000018 -0.000024 -0.042714
28 C 2 XY -0.030012 -0.020119 0.000033
29 C 2 XZ 0.021171 0.029391 -0.000070
30 C 2 YZ 0.000015 0.000011 0.061538
31 O 3 S -0.013131 0.013568 -0.017140
32 O 3 S -0.046296 0.047838 -0.019219
33 O 3 X -0.049204 0.050776 0.019640
34 O 3 Y 0.100182 0.026229 0.079409
35 O 3 Z -0.029738 -0.099365 0.079187
36 O 3 S 0.478804 -0.494742 0.185540
37 O 3 X 0.135545 -0.140153 0.233934
38 O 3 Y 0.179300 0.007873 0.109166
39 O 3 Z -0.014285 -0.178897 0.108758
40 O 3 XX -0.012073 0.012441 0.047541
41 O 3 YY 0.005905 0.062949 -0.061350
42 O 3 ZZ -0.063051 -0.003866 -0.061102
43 O 3 XY 0.009384 0.030126 0.000679
44 O 3 XZ -0.030468 -0.008487 0.000641
45 O 3 YZ -0.007001 0.007000 -0.053407
46 O 4 S -0.013568 -0.013131 0.017141
47 O 4 S -0.047838 -0.046297 0.019219
48 O 4 X 0.050834 0.049141 0.019644
49 O 4 Y 0.099342 -0.029761 -0.079196
50 O 4 Z 0.026204 -0.100206 0.079399
51 O 4 S 0.494743 0.478805 -0.185550
52 O 4 X -0.140070 -0.135641 0.233944
53 O 4 Y 0.178958 -0.014226 -0.108864
54 O 4 Z 0.007944 -0.179232 0.109051
55 O 4 XX -0.012474 -0.012042 -0.047541
56 O 4 YY 0.003873 -0.063074 0.061102
57 O 4 ZZ -0.062923 0.005897 0.061351
58 O 4 XY -0.008475 0.030446 0.000670
59 O 4 XZ -0.030152 0.009398 -0.000639
60 O 4 YZ 0.007017 0.006981 -0.053407
61 O 5 S 0.013131 -0.013568 -0.017141
62 O 5 S 0.046297 -0.047838 -0.019219
63 O 5 X 0.049170 -0.050872 0.019569
64 O 5 Y 0.100184 0.026226 -0.079408
65 O 5 Z -0.029786 -0.099317 -0.079205
66 O 5 S -0.478802 0.494745 0.185551
67 O 5 X -0.135567 0.139985 0.233841
68 O 5 Y 0.179291 0.007880 -0.109156
69 O 5 Z -0.014160 -0.179030 -0.108980
70 O 5 XX 0.012023 -0.012458 0.047540
71 O 5 YY -0.005904 -0.062946 -0.061350
72 O 5 ZZ 0.063100 0.003880 -0.061102
73 O 5 XY 0.009392 0.030123 -0.000722
74 O 5 XZ -0.030413 -0.008469 -0.000756
75 O 5 YZ 0.006989 -0.007029 -0.053406
76 O 6 S 0.013568 0.013131 0.017140
77 O 6 S 0.047838 0.046297 0.019219
78 O 6 X -0.050815 -0.049233 0.019565
79 O 6 Y 0.099340 -0.029764 0.079196
80 O 6 Z 0.026251 -0.100159 -0.079418
81 O 6 S -0.494745 -0.478801 -0.185541
82 O 6 X 0.140069 0.135471 0.233831
83 O 6 Y 0.178968 -0.014220 0.108874
84 O 6 Z 0.007808 -0.179359 -0.109272
85 O 6 XX 0.012425 0.012054 -0.047540
86 O 6 YY -0.003874 0.063077 0.061102
87 O 6 ZZ 0.062973 -0.005912 0.061349
88 O 6 XY -0.008481 0.030436 -0.000728
89 O 6 XZ -0.030096 0.009379 0.000762
90 O 6 YZ -0.007011 -0.007009 -0.053406
----------------------------------------------------------------
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -955.4848290038
TWO ELECTRON ENERGY = 370.0194015563
NUCLEAR REPULSION ENERGY = 210.3871874477
------------------
TOTAL ENERGY = -375.0782399999
ELECTRON-ELECTRON POTENTIAL ENERGY = 370.0194015563
NUCLEUS-ELECTRON POTENTIAL ENERGY = -1330.0342168889
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 210.3871874477
------------------
TOTAL POTENTIAL ENERGY = -749.6276278850
TOTAL KINETIC ENERGY = 374.5493878851
VIRIAL RATIO (V/T) = 2.0014119690
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.000000 -0.000097 -0.000104 -0.000123 1.000588
2 -0.000097 0.000000 -0.000104 -0.000123 1.000601
3 0.000304 0.993768 0.502514 0.503576 -0.000297
4 1.005064 0.000308 0.497918 0.496872 -0.000297
5 0.000302 1.005723 0.496344 0.497793 -0.000297
6 0.994427 0.000298 0.503432 0.502005 -0.000297
6 7 8 9 10
2.000000 2.000000 2.000000 2.000000 2.000000
1 1.001045 0.279427 0.214744 0.180572 0.143503
2 1.001033 0.279427 0.214744 0.143503 0.180572
3 -0.000519 0.360285 0.392625 0.468294 0.369673
4 -0.000519 0.360288 0.392631 0.369669 0.468289
5 -0.000519 0.360288 0.392631 0.468290 0.369668
6 -0.000519 0.360285 0.392626 0.369671 0.468295
11 12 13 14 15
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.637534 0.170163 0.237186 0.228992 0.228707
2 0.637534 0.170163 0.237186 0.228707 0.228992
3 0.181233 0.414917 0.381405 0.386031 0.385121
4 0.181233 0.414920 0.381409 0.385120 0.386030
5 0.181233 0.414920 0.381409 0.386029 0.385120
6 0.181233 0.414917 0.381405 0.385121 0.386031
16 17 18 19 20
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.296796 0.265122 0.100641 0.030215 0.031932
2 0.265122 0.296796 0.100641 0.031932 0.030215
3 0.375547 0.343493 0.449678 0.470190 0.498737
4 0.343494 0.375548 0.449681 0.498737 0.470189
5 0.375549 0.343494 0.449681 0.470191 0.498734
6 0.343493 0.375547 0.449678 0.498735 0.470192
21 22 23
2.000000 2.000000 2.000000
1 0.019006 0.016551 0.262996
2 0.019006 0.016551 0.262996
3 0.490499 0.491726 0.368502
4 0.490495 0.491723 0.368502
5 0.490495 0.491723 0.368502
6 0.490499 0.491726 0.368502
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 1.99696 1.97087
2 C 1 S 0.69239 0.35242
3 C 1 X 0.71765 0.63830
4 C 1 Y 0.54022 0.47546
5 C 1 Z 0.53934 0.47471
6 C 1 S 0.30914 0.26777
7 C 1 X 0.12820 0.31125
8 C 1 Y 0.13652 0.29821
9 C 1 Z 0.13717 0.29837
10 C 1 XX 0.03441 0.20150
11 C 1 YY 0.01766 0.17675
12 C 1 ZZ 0.01744 0.17633
13 C 1 XY 0.02630 0.05242
14 C 1 XZ 0.02619 0.05221
15 C 1 YZ 0.02581 0.05885
16 C 2 S 1.99696 1.97087
17 C 2 S 0.69239 0.35242
18 C 2 X 0.71765 0.63830
19 C 2 Y 0.53934 0.47471
20 C 2 Z 0.54022 0.47546
21 C 2 S 0.30914 0.26777
22 C 2 X 0.12820 0.31125
23 C 2 Y 0.13717 0.29837
24 C 2 Z 0.13651 0.29821
25 C 2 XX 0.03441 0.20150
26 C 2 YY 0.01744 0.17633
27 C 2 ZZ 0.01766 0.17675
28 C 2 XY 0.02619 0.05221
29 C 2 XZ 0.02630 0.05242
30 C 2 YZ 0.02581 0.05885
31 O 3 S 1.99550 1.97744
32 O 3 S 0.87695 0.69527
33 O 3 X 1.04406 1.01177
34 O 3 Y 0.91258 0.87222
35 O 3 Z 0.91262 0.87234
36 O 3 S 0.98143 0.48836
37 O 3 X 0.73690 0.73846
38 O 3 Y 0.67140 0.68769
39 O 3 Z 0.67192 0.68810
40 O 3 XX 0.00062 0.17681
41 O 3 YY 0.00434 0.18151
42 O 3 ZZ 0.00430 0.18147
43 O 3 XY 0.00445 0.00785
44 O 3 XZ 0.00443 0.00782
45 O 3 YZ 0.00580 0.01016
46 O 4 S 1.99550 1.97744
47 O 4 S 0.87695 0.69527
48 O 4 X 1.04405 1.01176
49 O 4 Y 0.91257 0.87228
50 O 4 Z 0.91265 0.87230
51 O 4 S 0.98143 0.48836
52 O 4 X 0.73689 0.73846
53 O 4 Y 0.67186 0.68805
54 O 4 Z 0.67147 0.68775
55 O 4 XX 0.00063 0.17681
56 O 4 YY 0.00431 0.18147
57 O 4 ZZ 0.00433 0.18151
58 O 4 XY 0.00443 0.00782
59 O 4 XZ 0.00445 0.00785
60 O 4 YZ 0.00580 0.01016
61 O 5 S 1.99550 1.97744
62 O 5 S 0.87695 0.69527
63 O 5 X 1.04417 1.01190
64 O 5 Y 0.91259 0.87223
65 O 5 Z 0.91251 0.87221
66 O 5 S 0.98143 0.48836
67 O 5 X 0.73703 0.73856
68 O 5 Y 0.67140 0.68770
69 O 5 Z 0.67178 0.68799
70 O 5 XX 0.00062 0.17680
71 O 5 YY 0.00434 0.18151
72 O 5 ZZ 0.00431 0.18148
73 O 5 XY 0.00444 0.00785
74 O 5 XZ 0.00443 0.00782
75 O 5 YZ 0.00580 0.01017
76 O 6 S 1.99550 1.97744
77 O 6 S 0.87695 0.69527
78 O 6 X 1.04418 1.01191
79 O 6 Y 0.91256 0.87227
80 O 6 Z 0.91253 0.87216
81 O 6 S 0.98143 0.48836
82 O 6 X 0.73704 0.73857
83 O 6 Y 0.67185 0.68805
84 O 6 Z 0.67133 0.68764
85 O 6 XX 0.00062 0.17680
86 O 6 YY 0.00431 0.18147
87 O 6 ZZ 0.00434 0.18152
88 O 6 XY 0.00443 0.00781
89 O 6 XZ 0.00444 0.00785
90 O 6 YZ 0.00580 0.01017
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.2006276
2 0.3753715 4.2006278
3 0.4699762 -0.0852787 8.5282029
4 -0.0852786 0.4699762 0.0031869 8.5282021
5 0.4699762 -0.0852786 -0.0919710 0.0031869 8.5282021
6 -0.0852787 0.4699762 0.0031869 -0.0919710 0.0031869
6
6 8.5282028
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 5.345394 0.654606 5.805427 0.194573
2 C 5.345394 0.654606 5.805427 0.194573
3 O 8.827303 -0.827303 8.597287 -0.597287
4 O 8.827303 -0.827303 8.597286 -0.597286
5 O 8.827303 -0.827303 8.597287 -0.597287
6 O 8.827303 -0.827303 8.597288 -0.597288
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.549 0.898 1 3 1.247 1.527 1 5 1.247 1.527
2 4 1.247 1.527 2 6 1.247 1.527
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.945 3.945 0.000
2 C 3.945 3.945 0.000
3 O 1.573 1.573 0.000
4 O 1.573 1.573 0.000
5 O 1.573 1.573 0.000
6 O 1.573 1.573 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 -0.000172 -2.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000012 0.000012
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.12 TOTAL CPU TIME = 1155.9 ( 19.3 MIN)
TOTAL WALL CLOCK TIME= 1598.7 SECONDS, CPU UTILIZATION IS 72.30%
$VIB
IVIB= 0 IATOM= 0 ICOORD= 0 E= -375.0782399999
4.505436718E-08 2.082226452E-07 7.177634088E-07-5.257722369E-08-1.645081753E-07
6.561653586E-07-1.283940091E-07-9.267248952E-08-3.097555705E-07-1.379101286E-07
1.597833530E-07-3.637308488E-07 1.519404411E-07-1.949536048E-07-4.008470119E-07
1.218849586E-07 8.412785661E-08-2.995937693E-07
-1.136707474E-08 3.688026082E-07 1.197028525E-05
......END OF GEOMETRY SEARCH......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 1155.9 ( 19.3 MIN)
TOTAL WALL CLOCK TIME= 1598.7 SECONDS, CPU UTILIZATION IS 72.30%
1079931 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Wed Sep 19 00:52:04 2007
DDI: 262808 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 1087.353697 + 68.569575 = 1155.923272
1: 0.000999 + 0.000999 = 0.001998
----------------------------------------
ddikick.x: exited gracefully.
unset echo
----- accounting info -----
Wed Sep 19 00:52:09 CST 2007
Files used on the master node singer were:
-rw-rw-r-- 1 mendez mendez 1554965 Sep 19 00:52 .//OXL.dat
-rw-r--r-- 1 mendez mendez 852 Sep 19 00:25 .//OXL.F05
-rw-rw-r-- 1 mendez mendez 86769640 Sep 19 00:52 .//OXL.F08
-rw-rw-r-- 1 mendez mendez 2061488 Sep 19 00:52 .//OXL.F10
-rw-rw-r-- 1 mendez mendez 589968 Sep 19 00:48 .//OXL.F18
-rw-r--r-- 1 mendez mendez 852 Sep 19 00:25 .//OXL.inp
-rw-rw-r-- 1 mendez mendez 419449 Sep 19 00:52 .//OXL.log
0.046u 0.120s 26:46.95 0.0% 0+0k 0+0io 0pf+0w
REMARK
REMARK TITLE MOLECULE
REMARK CHARGE-VALUE -2
REMARK MULTIPLICITY-VALUE 1
REMARK
ATOM 1 C1 OXL 557 0.747 0.000 0.002 C1
ATOM 2 C2 OXL 557 -0.747 0.000 0.000 C2
ATOM 3 O3 OXL 557 1.385 -1.105 0.001 O1
ATOM 4 O4 OXL 557 -1.385 -1.105 -0.002 O2
ATOM 5 O5 OXL 557 1.385 1.105 -0.002 O3
ATOM 6 O6 OXL 557 -1.385 1.105 0.001 O4
CONECT 1 2 3 5
CONECT 2 1 4 6
CONECT 3 1
CONECT 4 2
CONECT 5 1
CONECT 6 2
END
-----------------------------------------------------------------------
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