From owner-chemistry#* at *#ccl.net Mon Jul 22 17:28:00 2019 From: "Krishna Govender kk.govender*gmail.com" To: CCL Subject: CCL:G: Using downloaded basis set Message-Id: <-53806-190722162305-20705-ht0dyurEnJR2VyPJHQunJw ~ server.ccl.net> X-Original-From: Krishna Govender Content-Type: multipart/alternative; boundary="00000000000085e8fc058e4ad73c" Date: Mon, 22 Jul 2019 22:22:46 +0200 MIME-Version: 1.0 Sent to CCL by: Krishna Govender [kk.govender+/-gmail.com] --00000000000085e8fc058e4ad73c Content-Type: text/plain; charset="UTF-8" Dear Nikiwe, You currently have the following towards the end of your pseudopotential specification: **** Ag 0 Ag-ECP 4 28 g potential 1 2 1.0000000 0.0000000 s-g potential ........ All you are missing is an additional space so it should be: **** Ag 0 Ag-ECP 4 28 g potential 1 2 1.0000000 0.0000000 s-g potential ........ Also make sure that there is a blank line at the end of the input file as well. Everything else seems to be in order so give this a shot and see what happens. -- Regards, *Dr Krishna K. Govender* BSc (Chemistry), BSc (Hons)(Chemistry), MSc (Chemistry) University of Pretoria PhD (Chemistry) University of Cape Town *Senior Research Scientist* *Research Associate* *Department of Applied Chemistry* Tel: 012 841 2569 Email: kgovender3-*-csir.co.za kk.govender-*-gmail.com On Mon, Jul 22, 2019 at 9:37 PM Nikiwe Mhlanga mhlanga.nikiwe.:.gmail.com < owner-chemistry-*-ccl.net> wrote: > Dear CCL subscribers, > > We are using Gaussian to calculate vibrational frequencies of a > 4-mercaptobenzoic acid molecule adsorbed on an Ag cluster. For the Ag > atoms, we are attempting to use (aug-cc-pvdz-pp) basis set downloaded > from https://www.basissetexchange.org/ . We followed the CCL link ( > http://www.ccl.net/cgi-bin/ccl/message-new?2012+07+28+005) on how to > incorporate basis set that is not integrated on Gaussian into the input > file yet we are still getting errors and we think the issue is the syntax. > We have used PBEPBE/Gen, PBEPBE/GenECP, PBEPBE/Gen/GenECP, pbepbe/Gen > Pseudo=Read, yet we still have the same error. > > The error: > > Rotational constants (GHZ): 0.0116418 0.0088528 > 0.0088244 > > General basis read from cards: (5D, 7F) > QPErr --- A syntax error was detected in the input line. > Ag-ECP 4 28 > ' > Last state= "Top" > TCursr= 2832 LCursr= 0 > Error reading general basis specification. > Error termination via Lnk1e in > /apps/chpc/chem/gaussian16/B01/g16/l301.exe at Mon Jul 22 12:48:08 2019. > Job cpu time: 0 days 0 hours 0 minutes 0.8 seconds. > Elapsed time: 0 days 0 hours 0 minutes 1.3 seconds. > File lengths (MBytes): RWF= 126 Int= 0 D2E= 0 Chk= 1 > Scr= 1 > > > Our input file > > > %chk=Ag36_MBA1.chk > %mem = 5GB > %lindaworkers=cnode0930.cm.cluster,cnode0706.cm.cluster > # opt=(calcfc,tight) freq=raman pbepbe/Gen Pseudo=Read > pop=(nbo,savenbo,full) > geom=connectivity int=ultrafine > > Chemisorption of 4-MBA via the COO-end on Ag36 > > 0 2 > Ag 0.02080000 0.02080000 0.02080000 > Ag -4.04650000 -2.04290000 -6.04120000 > Ag -2.04290000 -4.04650000 -6.04120000 > Ag -0.03920000 -2.04290000 -6.04120000 > Ag -2.04290000 -0.03920000 -6.04120000 > Ag -4.04650000 -6.04120000 -2.04290000 > Ag -2.04290000 -6.04120000 -4.04650000 > Ag -0.03920000 -6.04120000 -2.04290000 > Ag -6.04120000 -4.04650000 -2.04290000 > Ag -6.04120000 -2.04290000 -4.04650000 > Ag -4.10650000 -4.10650000 -4.10650000 > Ag -4.05460000 -2.04290000 -2.04290000 > Ag -2.04290000 -4.05460000 -2.04290000 > Ag -2.04290000 -2.04290000 -4.05460000 > Ag 0.02080000 -4.10650000 -4.10650000 > Ag -0.03110000 -2.04290000 -2.04290000 > Ag 1.95550000 -4.04650000 -2.04290000 > Ag 1.95550000 -2.04290000 -4.04650000 > Ag -6.04120000 -0.03920000 -2.04290000 > Ag -4.10650000 0.02080000 -4.10650000 > Ag -4.04650000 1.95550000 -2.04290000 > Ag -2.04290000 -0.03110000 -2.04290000 > Ag -2.04290000 1.95550000 -4.04650000 > Ag 0.02080000 0.02080000 -4.10650000 > Ag -0.03920000 1.95550000 -2.04290000 > Ag 1.95550000 -0.03920000 -2.04290000 > Ag -2.04290000 -6.04120000 -0.03920000 > Ag -6.04120000 -2.04290000 -0.03920000 > Ag -4.10650000 -4.10650000 0.02080000 > Ag -4.04650000 -2.04290000 1.95550000 > Ag -2.04290000 -4.04650000 1.95550000 > Ag -2.04290000 -2.04290000 -0.03110000 > Ag 0.02080000 -4.10650000 0.02080000 > Ag -0.03920000 -2.04290000 1.95550000 > Ag 1.95550000 -2.04290000 -0.03920000 > Ag -4.10650000 0.02080000 0.02080000 > Ag -2.04290000 -0.03920000 1.95550000 > Ag -2.04290000 1.95550000 -0.03920000 > H 3.45570000 -6.32640000 -6.41100000 > C 1.63830000 -6.35540000 -7.86760000 > C 0.72800000 -5.53590000 -6.93410000 > C 1.12390000 -6.84060000 -9.23440000 > H 0.06810000 -6.57660000 -9.57280000 > C 2.03760000 -7.68340000 -10.14370000 > H 1.65660000 -8.04450000 -11.15650000 > C 3.46420000 -8.04250000 -9.68580000 > S 4.53570000 -9.03450000 -10.75550000 > C 3.98460000 -7.54160000 -8.32590000 > H 5.04340000 -7.79810000 -7.99050000 > C 3.07180000 -6.69720000 -7.41840000 > H 3.96650000 -9.12270000 -12.04230000 > O 1.28930000 -5.08040000 -5.60930000 > O -0.69730000 -5.21340000 -7.34220000 > > 1 16 1.0 22 1.0 25 1.0 26 1.0 32 1.0 34 1.0 35 1.0 37 1.0 38 1.0 > 2 3 1.0 5 1.0 10 1.0 11 1.0 14 1.0 20 1.0 > 3 4 1.0 7 1.0 11 1.0 14 1.0 15 1.0 53 1.0 > 4 5 1.0 14 1.0 15 1.0 18 1.0 24 1.0 > 5 14 1.0 20 1.0 23 1.0 24 1.0 > 6 7 1.0 9 1.0 11 1.0 13 1.0 27 1.0 29 1.0 > 7 8 1.0 11 1.0 13 1.0 15 1.0 > 8 13 1.0 15 1.0 17 1.0 27 1.0 33 1.0 > 9 10 1.0 11 1.0 12 1.0 28 1.0 29 1.0 > 10 11 1.0 12 1.0 19 1.0 20 1.0 > 11 12 1.0 13 1.0 14 1.0 > 12 13 1.0 14 1.0 19 1.0 20 1.0 22 1.0 28 1.0 29 1.0 32 1.0 36 1.0 > 13 14 1.0 15 1.0 16 1.0 27 1.0 29 1.0 32 1.0 33 1.0 > 14 15 1.0 16 1.0 20 1.0 22 1.0 24 1.0 > 15 16 1.0 17 1.0 18 1.0 52 1.0 > 16 17 1.0 18 1.0 22 1.0 24 1.0 26 1.0 32 1.0 33 1.0 35 1.0 > 17 18 1.0 33 1.0 35 1.0 > 18 24 1.0 26 1.0 > 19 20 1.0 21 1.0 28 1.0 36 1.0 > 20 21 1.0 22 1.0 23 1.0 > 21 22 1.0 23 1.0 36 1.0 38 1.0 > 22 23 1.0 24 1.0 25 1.0 32 1.0 36 1.0 37 1.0 38 1.0 > 23 24 1.0 25 1.0 > 24 25 1.0 26 1.0 > 25 26 1.0 38 1.0 > 26 35 1.0 > 27 29 1.0 31 1.0 33 1.0 > 28 29 1.0 30 1.0 36 1.0 > 29 30 1.0 31 1.0 32 1.0 > 30 31 1.0 32 1.0 36 1.0 37 1.0 > 31 32 1.0 33 1.0 34 1.0 > 32 33 1.0 34 1.0 36 1.0 37 1.0 > 33 34 1.0 35 1.0 > 34 35 1.0 37 1.0 > 35 > 36 37 1.0 38 1.0 > 37 38 1.0 > 38 > 39 50 1.0 > 40 42 1.0 50 2.0 41 1.0 > 41 52 1.5 53 1.5 > 42 44 2.0 43 1.0 > 43 > 44 46 1.0 45 1.0 > 45 > 46 48 2.0 47 1.0 > 47 51 1.0 > 48 50 1.0 49 1.0 > 49 > 50 > 51 > 52 > 53 > > H C S O 0 > aug-cc-pvdz > **** > Ag 0 > S 8 1.00 > 180.0750000 0.0008490 > 21.8987000 -0.0654500 > 13.8670000 0.2977650 > 6.1426300 -0.7531210 > 1.4381400 0.8811750 > 0.6483820 0.4351760 > 0.1288820 0.0147380 > 0.0457380 -0.0013990 > S 8 1.00 > 180.0750000 -0.0002030 > 21.8987000 0.0157230 > 13.8670000 -0.0792290 > 6.1426300 0.2226340 > 1.4381400 -0.3491960 > 0.6483820 -0.2559780 > 0.1288820 0.5486660 > 0.0457380 0.6181030 > S 8 1.00 > 180.0750000 -0.0008620 > 21.8987000 0.0525460 > 13.8670000 -0.2081000 > 6.1426300 0.5249720 > 1.4381400 -1.2701730 > 0.6483820 0.5393730 > 0.1288820 1.6533910 > 0.0457380 -1.5839750 > S 1 1.00 > 0.0457380 1.0000000 > S 1 1.00 > 0.0162000 1.0000000 > P 7 1.00 > 11.8751000 0.1162480 > 8.0024500 -0.3072860 > 2.0176600 0.5157360 > 0.9542300 0.5031040 > 0.4231180 0.1420950 > 0.1358850 0.0051530 > 0.0454010 0.0001040 > P 7 1.00 > 11.8751000 -0.0282840 > 8.0024500 0.0783470 > 2.0176600 -0.1567410 > 0.9542300 -0.1886250 > 0.4231180 0.0635650 > 0.1358850 0.5817780 > 0.0454010 0.4999110 > P 7 1.00 > 11.8751000 -0.0528570 > 8.0024500 0.1470390 > 2.0176600 -0.3129730 > 0.9542300 -0.3708280 > 0.4231180 0.4236290 > 0.1358850 0.7536550 > 0.0454010 0.0708700 > P 1 1.00 > 0.0454010 1.0000000 > P 1 1.00 > 0.0152000 1.0000000 > D 6 1.00 > 26.4320000 0.0034790 > 11.0345000 -0.0138480 > 2.7378700 0.2545990 > 1.1957500 0.4498490 > 0.4820420 0.3757380 > 0.1729080 0.1458790 > D 6 1.00 > 26.4320000 -0.0047330 > 11.0345000 0.0190700 > 2.7378700 -0.4332980 > 1.1957500 -0.4445680 > 0.4820420 0.4914420 > 0.1729080 0.5728660 > D 1 1.00 > 0.1729080 1.0000000 > D 1 1.00 > 0.0620000 1.0000000 > F 1 1.00 > 1.3299000 1.0000000 > F 1 1.00 > 0.4449000 1.0000000 > **** > Ag 0 > Ag-ECP 4 28 > g potential > 1 > 2 1.0000000 0.0000000 > s-g potential > 2 > 2 12.5677140 255.0547710 > 2 6.9976620 36.9833930 > p-g potential > 4 > 2 11.3164960 60.7157050 > 2 10.9580630 121.4438890 > 2 7.1114000 10.1718660 > 2 6.7733190 20.4865640 > d-g potential > 4 > 2 8.9284370 29.5049380 > 2 11.1025670 44.0187360 > 2 5.5432120 5.3683330 > 2 3.9288350 7.4083750 > f-g potential > 2 > 2 11.0129130 -12.6234030 > 2 11.0198980 -16.7643270 > > > Your help will be appreciated. > > > Kind regards > > Nikiwe Mhlanga > > Scientist > > Mintek > > Randburg > > South Africa > > > > > > --00000000000085e8fc058e4ad73c Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Nikiwe,

You curre= ntly have the following towards the end of your pseudopotential specificati= on:
****
Ag =C2=A0 =C2=A0 0
Ag-ECP =C2=A0 =C2=A0 4 =C2=A0 =C2=A0 28
g potential
=C2=A0 1
2 =C2=A0 =C2=A0 =C2=A01.0000000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.0000000
s-g potential
........

All you= are missing is an additional space so it should be:
****

Ag =C2=A0 =C2=A0 0
Ag-ECP =C2=A0 =C2=A0 4 =C2=A0 =C2=A0 28
= g potential
=C2=A0 1
2 =C2=A0 =C2=A0 =C2=A01.0000000 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.0000000
s-g potential
........=

Also make sure that there is = a blank line at the end of the input file as well.
Everything els= e seems to be in order so give this a shot and see what happens.
=
--=C2=A0

Regards,

Dr Krishna K. Govender

BSc (Chemistry), BSc (Hons)(Chemistry), MSc (= Chemistry)

University of Pretoria=

PhD (= Chemistry)

University of Cape Town

Senior Research Scientist


Research Associate

Depa= rtment of Applied Chemistry


Tel: 012 841 2569

Email:=C2=A0kgovender3-*-csir.co.za

kk.govender-*-gmail.com

=

= On Mon, Jul 22, 2019 at 9:37 PM Nikiwe Mhlanga mhlanga.nikiwe.:.gmail.com <owner-chemistry-*-ccl.net> wrote:
D= ear=C2=A0CCL=C2= =A0subscribers,

We are using Gaussian to calculate vibrational frequencies of a 4-me= rcaptobenzoic acid molecule adsorbed on an Ag cluster.=C2=A0 For the Ag ato= ms, we are attempting to use=C2=A0 =C2=A0(aug-cc-pvdz-pp)=C2=A0=C2=A0basis set downloaded from=C2=A0https://www.basiss= etexchange.org/=C2=A0.=C2=A0 We followed the CCL link (http://www.ccl= .net/cgi-bin/ccl/message-new?2012+07+28+005) on how to incorporate basis set that is not integrated on Gaussian int= o the input file yet we are still getting errors and we think the issue is = the syntax. We have used PBEPBE/Gen, = =C2=A0PBEPBE/GenECP,=C2=A0=C2=A0PBEPBE/Gen/GenECP,=C2=A0pbepbe/Gen Pseudo=3DRead,=C2=A0yet we still have the same error.

=

The error:

Rotational const= ants (GHZ): =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0.0116418 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 0.0088528 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0.0088244

=C2=A0General basis read from cards: =C2= =A0(5D, 7F)
=C2=A0QPErr --- A syntax error was detected in the input lin= e.
=C2=A0Ag-ECP 4 28
=C2=A0'
=C2=A0Last state=3D "Top&quo= t;
=C2=A0TCursr=3D =C2=A0 =C2=A0 =C2=A02832 LCursr=3D =C2=A0 =C2=A0 =C2= =A0 =C2=A0 0
=C2=A0Error reading general basis specification.
=C2=A0E= rror termination via Lnk1e in /apps/chpc/chem/gaussian16/B01/g16/l301.exe a= t Mon Jul 22 12:48:08 2019.
=C2=A0Job cpu time: =C2=A0 =C2=A0 =C2=A0 0 d= ays =C2=A00 hours =C2=A00 minutes =C2=A00.8 seconds.
=C2=A0Elapsed time:= =C2=A0 =C2=A0 =C2=A0 0 days =C2=A00 hours =C2=A00 minutes =C2=A01.3 second= s.
=C2=A0File lengths (MBytes): =C2=A0RWF=3D =C2=A0 =C2=A0126 Int=3D =C2= =A0 =C2=A0 =C2=A00 D2E=3D =C2=A0 =C2=A0 =C2=A00 Chk=3D =C2=A0 =C2=A0 =C2=A0= 1 Scr=3D =C2=A0 =C2=A0 =C2=A01


Our input file


=C2=A0%chk=3DAg36_MBA1.chk

%mem =3D 5GB
%linda= workers=3Dcnode0930.cm.cluster,cnode0706.cm.cluster
# opt=3D(calcfc,tigh= t) freq=3Draman pbepbe/Gen Pseudo=3DRead pop=3D(nbo,savenbo,full)
geom= =3Dconnectivity int=3Dultrafine

Chemisorption of 4-MBA via the COO-= end on Ag36

0 2
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 0.02080000 =C2=A0 =C2=A00.02080000 =C2=A0 =C2=A00.0208000= 0
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-4.046= 50000 =C2=A0 -2.04290000 =C2=A0 -6.04120000
=C2=A0Ag =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.04290000 =C2=A0 -4.04650000 =C2=A0= -6.04120000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0-0.03920000 =C2=A0 -2.04290000 =C2=A0 -6.04120000
=C2=A0Ag =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.04290000 =C2=A0 -0.03920= 000 =C2=A0 -6.04120000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0-4.04650000 =C2=A0 -6.04120000 =C2=A0 -2.04290000
=C2= =A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.04290000 = =C2=A0 -6.04120000 =C2=A0 -4.04650000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-0.03920000 =C2=A0 -6.04120000 =C2=A0 -2.042= 90000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-6= .04120000 =C2=A0 -4.04650000 =C2=A0 -2.04290000
=C2=A0Ag =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-6.04120000 =C2=A0 -2.04290000 =C2= =A0 -4.04650000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0-4.10650000 =C2=A0 -4.10650000 =C2=A0 -4.10650000
=C2=A0Ag =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-4.05460000 =C2=A0 -2.0= 4290000 =C2=A0 -2.04290000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0-2.04290000 =C2=A0 -4.05460000 =C2=A0 -2.04290000
= =C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.04290000= =C2=A0 -2.04290000 =C2=A0 -4.05460000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0.02080000 =C2=A0 -4.10650000 =C2=A0 -4.106= 50000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-0= .03110000 =C2=A0 -2.04290000 =C2=A0 -2.04290000
=C2=A0Ag =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 1.95550000 =C2=A0 -4.04650000 =C2= =A0 -2.04290000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 1.95550000 =C2=A0 -2.04290000 =C2=A0 -4.04650000
=C2=A0Ag =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-6.04120000 =C2=A0 -0.0= 3920000 =C2=A0 -2.04290000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0-4.10650000 =C2=A0 =C2=A00.02080000 =C2=A0 -4.10650000<= br>=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-4.04650= 000 =C2=A0 =C2=A01.95550000 =C2=A0 -2.04290000
=C2=A0Ag =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.04290000 =C2=A0 -0.03110000 =C2= =A0 -2.04290000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0-2.04290000 =C2=A0 =C2=A01.95550000 =C2=A0 -4.04650000
=C2=A0A= g =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0.02080000 =C2=A0= =C2=A00.02080000 =C2=A0 -4.10650000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-0.03920000 =C2=A0 =C2=A01.95550000 =C2=A0 -= 2.04290000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 1.95550000 =C2=A0 -0.03920000 =C2=A0 -2.04290000
=C2=A0Ag =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.04290000 =C2=A0 -6.04120000= =C2=A0 -0.03920000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0-6.04120000 =C2=A0 -2.04290000 =C2=A0 -0.03920000
=C2=A0Ag = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-4.10650000 =C2=A0 -= 4.10650000 =C2=A0 =C2=A00.02080000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0-4.04650000 =C2=A0 -2.04290000 =C2=A0 =C2=A01.95= 550000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-= 2.04290000 =C2=A0 -4.04650000 =C2=A0 =C2=A01.95550000
=C2=A0Ag =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.04290000 =C2=A0 -2.04290= 000 =C2=A0 -0.03110000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 0.02080000 =C2=A0 -4.10650000 =C2=A0 =C2=A00.02080000
= =C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-0.03920000= =C2=A0 -2.04290000 =C2=A0 =C2=A01.95550000
=C2=A0Ag =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 1.95550000 =C2=A0 -2.04290000 =C2=A0= -0.03920000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0-4.10650000 =C2=A0 =C2=A00.02080000 =C2=A0 =C2=A00.02080000
=C2=A0= Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.04290000 =C2= =A0 -0.03920000 =C2=A0 =C2=A01.95550000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.04290000 =C2=A0 =C2=A01.95550000 =C2= =A0 -0.03920000
=C2=A0H =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A03.45570000 =C2=A0 -6.32640000 =C2=A0 -6.41100000
=C2=A0C = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.63830000 = =C2=A0 -6.35540000 =C2=A0 -7.86760000
=C2=A0C =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.72800000 =C2=A0 -5.53590000 =C2=A0 = -6.93410000
=C2=A0C =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A01.12390000 =C2=A0 -6.84060000 =C2=A0 -9.23440000
=C2=A0H =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.06810000 =C2= =A0 -6.57660000 =C2=A0 -9.57280000
=C2=A0C =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A02.03760000 =C2=A0 -7.68340000 =C2=A0-10.1= 4370000
=C2=A0H =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A01.65660000 =C2=A0 -8.04450000 =C2=A0-11.15650000
=C2=A0C =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A03.46420000 =C2=A0 -8= .04250000 =C2=A0 -9.68580000
=C2=A0S =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A04.53570000 =C2=A0 -9.03450000 =C2=A0-10.75550000=
=C2=A0C =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A03= .98460000 =C2=A0 -7.54160000 =C2=A0 -8.32590000
=C2=A0H =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A05.04340000 =C2=A0 -7.798100= 00 =C2=A0 -7.99050000
=C2=A0C =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A03.07180000 =C2=A0 -6.69720000 =C2=A0 -7.41840000
=C2= =A0H =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A03.966500= 00 =C2=A0 -9.12270000 =C2=A0-12.04230000
=C2=A0O =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.28930000 =C2=A0 -5.08040000 =C2= =A0 -5.60930000
=C2=A0O =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0 -0.69730000 =C2=A0 -5.21340000 =C2=A0 -7.34220000

=C2=A01 16= 1.0 22 1.0 25 1.0 26 1.0 32 1.0 34 1.0 35 1.0 37 1.0 38 1.0
=C2=A02 3 1= .0 5 1.0 10 1.0 11 1.0 14 1.0 20 1.0
=C2=A03 4 1.0 7 1.0 11 1.0 14 1.0 1= 5 1.0 53 1.0
=C2=A04 5 1.0 14 1.0 15 1.0 18 1.0 24 1.0
=C2=A05 14 1.0= 20 1.0 23 1.0 24 1.0
=C2=A06 7 1.0 9 1.0 11 1.0 13 1.0 27 1.0 29 1.0=C2=A07 8 1.0 11 1.0 13 1.0 15 1.0
=C2=A08 13 1.0 15 1.0 17 1.0 27 1.0 = 33 1.0
=C2=A09 10 1.0 11 1.0 12 1.0 28 1.0 29 1.0
=C2=A010 11 1.0 12 = 1.0 19 1.0 20 1.0
=C2=A011 12 1.0 13 1.0 14 1.0
=C2=A012 13 1.0 14 1.= 0 19 1.0 20 1.0 22 1.0 28 1.0 29 1.0 32 1.0 36 1.0
=C2=A013 14 1.0 15 1.= 0 16 1.0 27 1.0 29 1.0 32 1.0 33 1.0
=C2=A014 15 1.0 16 1.0 20 1.0 22 1.= 0 24 1.0
=C2=A015 16 1.0 17 1.0 18 1.0 52 1.0
=C2=A016 17 1.0 18 1.0 = 22 1.0 24 1.0 26 1.0 32 1.0 33 1.0 35 1.0
=C2=A017 18 1.0 33 1.0 35 1.0<= br>=C2=A018 24 1.0 26 1.0
=C2=A019 20 1.0 21 1.0 28 1.0 36 1.0
=C2=A0= 20 21 1.0 22 1.0 23 1.0
=C2=A021 22 1.0 23 1.0 36 1.0 38 1.0
=C2=A022= 23 1.0 24 1.0 25 1.0 32 1.0 36 1.0 37 1.0 38 1.0
=C2=A023 24 1.0 25 1.0=
=C2=A024 25 1.0 26 1.0
=C2=A025 26 1.0 38 1.0
=C2=A026 35 1.0
= =C2=A027 29 1.0 31 1.0 33 1.0
=C2=A028 29 1.0 30 1.0 36 1.0
=C2=A029 = 30 1.0 31 1.0 32 1.0
=C2=A030 31 1.0 32 1.0 36 1.0 37 1.0
=C2=A031 32= 1.0 33 1.0 34 1.0
=C2=A032 33 1.0 34 1.0 36 1.0 37 1.0
=C2=A033 34 1= .0 35 1.0
=C2=A034 35 1.0 37 1.0
=C2=A035
=C2=A036 37 1.0 38 1.0=C2=A037 38 1.0
=C2=A038
=C2=A039 50 1.0
=C2=A040 42 1.0 50 2.0 = 41 1.0
=C2=A041 52 1.5 53 1.5
=C2=A042 44 2.0 43 1.0
=C2=A043
= =C2=A044 46 1.0 45 1.0
=C2=A045
=C2=A046 48 2.0 47 1.0
=C2=A047 51= 1.0
=C2=A048 50 1.0 49 1.0
=C2=A049
=C2=A050
=C2=A051
=C2= =A052
=C2=A053

H C S O 0
aug-cc-pvdz
****
Ag =C2=A0 =C2= =A0 0
S =C2=A0 8 =C2=A0 1.00
=C2=A0 =C2=A0 180.0750000 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.0008490
=C2=A0 =C2=A0 =C2=A021.89870= 00 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.0654500
=C2=A0 =C2=A0 = =C2=A013.8670000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.2977650<= br>=C2=A0 =C2=A0 =C2=A0 6.1426300 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= -0.7531210
=C2=A0 =C2=A0 =C2=A0 1.4381400 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A00.8811750
=C2=A0 =C2=A0 =C2=A0 0.6483820 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.4351760
=C2=A0 =C2=A0 =C2=A0 0.1= 288820 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.0147380
=C2=A0 = =C2=A0 =C2=A0 0.0457380 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.001399= 0
S =C2=A0 8 =C2=A0 1.00
=C2=A0 =C2=A0 180.0750000 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 -0.0002030
=C2=A0 =C2=A0 =C2=A021.8987000 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.0157230
=C2=A0 =C2=A0 =C2= =A013.8670000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.0792290
=C2= =A0 =C2=A0 =C2=A0 6.1426300 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A00.2226340
=C2=A0 =C2=A0 =C2=A0 1.4381400 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 -0.3491960
=C2=A0 =C2=A0 =C2=A0 0.6483820 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.2559780
=C2=A0 =C2=A0 =C2=A0 0.1288820 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.5486660
=C2=A0 =C2=A0 = =C2=A0 0.0457380 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.6181030<= br>S =C2=A0 8 =C2=A0 1.00
=C2=A0 =C2=A0 180.0750000 =C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A0 =C2=A0 -0.0008620
=C2=A0 =C2=A0 =C2=A021.8987000 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.0525460
=C2=A0 =C2=A0 =C2=A01= 3.8670000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.2081000
=C2=A0 = =C2=A0 =C2=A0 6.1426300 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.5= 249720
=C2=A0 =C2=A0 =C2=A0 1.4381400 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0 -1.2701730
=C2=A0 =C2=A0 =C2=A0 0.6483820 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A00.5393730
=C2=A0 =C2=A0 =C2=A0 0.1288820 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.6533910
=C2=A0 =C2=A0 =C2= =A0 0.0457380 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -1.5839750
S =C2= =A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 0.0457380 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000
S =C2=A0 1 =C2=A0 1.00
=C2=A0 = =C2=A0 =C2=A0 0.0162000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.0= 000000
P =C2=A0 7 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A011.8751000 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.1162480
=C2=A0 =C2=A0 =C2=A0 = 8.0024500 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.3072860
=C2=A0 = =C2=A0 =C2=A0 2.0176600 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.5= 157360
=C2=A0 =C2=A0 =C2=A0 0.9542300 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A00.5031040
=C2=A0 =C2=A0 =C2=A0 0.4231180 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.1420950
=C2=A0 =C2=A0 =C2=A0 0.1358850 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.0051530
=C2=A0 =C2=A0 = =C2=A0 0.0454010 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.0001040<= br>P =C2=A0 7 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A011.8751000 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.0282840
=C2=A0 =C2=A0 =C2=A0 8.0024500 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.0783470
=C2=A0 =C2=A0 = =C2=A0 2.0176600 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.1567410
= =C2=A0 =C2=A0 =C2=A0 0.9542300 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0= .1886250
=C2=A0 =C2=A0 =C2=A0 0.4231180 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A00.0635650
=C2=A0 =C2=A0 =C2=A0 0.1358850 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.5817780
=C2=A0 =C2=A0 =C2=A0 0.04540= 10 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.4999110
P =C2=A0 7 = =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A011.8751000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 -0.0528570
=C2=A0 =C2=A0 =C2=A0 8.0024500 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.1470390
=C2=A0 =C2=A0 =C2=A0 2.01766= 00 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.3129730
=C2=A0 =C2=A0 = =C2=A0 0.9542300 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.3708280
= =C2=A0 =C2=A0 =C2=A0 0.4231180 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A00.4236290
=C2=A0 =C2=A0 =C2=A0 0.1358850 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A00.7536550
=C2=A0 =C2=A0 =C2=A0 0.0454010 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.0708700
P =C2=A0 1 =C2=A0 1.0= 0
=C2=A0 =C2=A0 =C2=A0 0.0454010 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A01.0000000
P =C2=A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 0.015= 2000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000
D =C2=A0 = 6 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A026.4320000 =C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A0 =C2=A00.0034790
=C2=A0 =C2=A0 =C2=A011.0345000 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.0138480
=C2=A0 =C2=A0 =C2=A0 2.737870= 0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.2545990
=C2=A0 =C2= =A0 =C2=A0 1.1957500 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.4498= 490
=C2=A0 =C2=A0 =C2=A0 0.4820420 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A00.3757380
=C2=A0 =C2=A0 =C2=A0 0.1729080 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.1458790
D =C2=A0 6 =C2=A0 1.00
=C2= =A0 =C2=A0 =C2=A026.4320000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.00= 47330
=C2=A0 =C2=A0 =C2=A011.0345000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A00.0190700
=C2=A0 =C2=A0 =C2=A0 2.7378700 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 -0.4332980
=C2=A0 =C2=A0 =C2=A0 1.1957500 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.4445680
=C2=A0 =C2=A0 =C2=A0 0= .4820420 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.4914420
=C2= =A0 =C2=A0 =C2=A0 0.1729080 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A00.5728660
D =C2=A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 0.1729080 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000
D =C2=A0 1 =C2= =A0 1.00
=C2=A0 =C2=A0 =C2=A0 0.0620000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A01.0000000
F =C2=A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2= =A0 1.3299000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000
= F =C2=A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 0.4449000 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000
****
Ag =C2=A0 =C2=A0 0
A= g-ECP =C2=A0 =C2=A0 4 =C2=A0 =C2=A0 28
g potential
=C2=A0 1
2 =C2= =A0 =C2=A0 =C2=A01.0000000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= 0.0000000
s-g potential
=C2=A0 2
2 =C2=A0 =C2=A0 12.5677140 =C2=A0= =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0255.0547710
2 =C2=A0 =C2=A0 =C2=A06.9= 976620 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 36.9833930
p-g potentia= l
=C2=A0 4
2 =C2=A0 =C2=A0 11.3164960 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 60.7157050
2 =C2=A0 =C2=A0 10.9580630 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0121.4438890
2 =C2=A0 =C2=A0 =C2=A07.1114000 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 10.1718660
2 =C2=A0 =C2=A0 =C2=A06.77= 33190 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 20.4865640
d-g potential=
=C2=A0 4
2 =C2=A0 =C2=A0 =C2=A08.9284370 =C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A0 29.5049380
2 =C2=A0 =C2=A0 11.1025670 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 44.0187360
2 =C2=A0 =C2=A0 =C2=A05.5432120 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A05.3683330
2 =C2=A0 =C2=A0 = =C2=A03.9288350 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A07.4083750f-g potential
=C2=A0 2
2 =C2=A0 =C2=A0 11.0129130 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0-12.6234030
2 =C2=A0 =C2=A0 11.0198980 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-16.7643270


Your help will be appreciated.


Kind regards

Nikiwe Mhlanga

Scientist

Mintek

Randburg

South Africa








<= /div>
--00000000000085e8fc058e4ad73c--