From owner-chemistry@ccl.net Thu Jan 23 11:02:00 2020
From: "thandokuhle ntombela ntombelathandokuhle^gmail.com" <owner-chemistry|,|server.ccl.net>
To: CCL
Subject: CCL:G: molecular orbitals' calculation failure
Message-Id: <-53967-200123101421-25758-om35ALVA4IZhmzWWEZWnJg|,|server.ccl.net>
X-Original-From: thandokuhle ntombela <ntombelathandokuhle[-]gmail.com>
Content-Type: multipart/alternative; boundary="000000000000f12385059cd017d5"
Date: Thu, 23 Jan 2020 17:17:24 -0800
MIME-Version: 1.0


Sent to CCL by: thandokuhle ntombela [ntombelathandokuhle!^!gmail.com]
--000000000000f12385059cd017d5
Content-Type: text/plain; charset="UTF-8"

Dear Nikiwe,

Did you try to use ''*scf=xqc* or *scf=qc'' *on your input file? I just
observed that you put "scf".

Kind regards

*Thandokuhle Ntombela (216073335)*

*Ph.D candidate*

*Discipline of Pharmaceutical Sciences*

*Catalysis and Peptide Research Unit. *http://cpru.ukzn.ac.za


*School of Health Sciences|College of Health
Sciences                                  T*:+27312601799
<+27%2031%20260%201799>;  *E*: 216073335###stu.ukzn.ac.za
*A*: 6th Floor E Block, Room E1-06-016 Westville Campus, University Road,
Durban.



On Wed, Jan 22, 2020 at 9:45 PM Nikiwe Mhlanga mhlanga.nikiwe^gmail.com <
owner-chemistry###ccl.net> wrote:

> Dear CCL subscribers,
>
> We are using Gaussian to calculate vibrational frequencies for our
> Agcitrate systems.  Using the ONIOM approach the system is treated at QM
> and MM level.  We are also interested in the molecular orbitals of this
> system and we seem to be struggling as it keeps complaining of space if we
> use either pop=nba, save, full or pop=nbo,savenbo, full.  We have increased
> the memory but the error is still persisting.
> The error
>
>  Leave Link  601 at Wed Jan 22 14:33:43 2020, MaxMem=  5368709120 cpu:
>           0.8 elap:               0.8
>  (Enter /apps/chpc/chem/gaussian16/B01/g16/l607.exe)
>  ******************************Gaussian NBO Version
> 3.1******************************
>              N A T U R A L   A T O M I C   O R B I T A L   A N D
>           N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
>  ******************************Gaussian NBO Version
> 3.1******************************
>        /RESON  / : Allow strongly delocalized NBO set
>
>  Analyzing the SCF density
>
>  Job title: Ag92-citrate
>
>  Storage needed:    337628 in NPA,    412946 in NBO (5368643488 available)
>  Error in SR CORTBL
>  Error termination via Lnk1e in /apps/chpc/chem/gaussian16/B01/g16/l607.exe
> at Wed Jan 22 14:33:55 2020.
>  Job cpu time:       0 days  0 hours  0 minutes 16.9 seconds.
>  Elapsed time:       0 days  0 hours  5 minutes 11.1 seconds.
>  File lengths (MBytes):  RWF=     45 Int=      0 D2E=      0 Chk=      6
> Scr=      1
>
>
> Input file
>
>
> %chk=Ag92Citr.chk
> %mem=40GB
> %lindaworkers=cnode1149.cm.cluster,cnode1150.cm.cluster
> #p opt freq oniom(b3lyp/6-311+g(d,p):uff) pop=(nbo,savenbo,full)
> geom=connectivity scf
>
> Ag92-citrate
>
> -1 1 0 1 0 1
>  Ag-Ag1+1         0    0.247700    0.226900    0.271900 L
>  Ag-Ag1+1         0    0.253000    2.471900    2.510700 L
>  Ag-Ag1+1         0    2.490200    0.215800    2.521000 L
>  Ag-Ag1+1         0    2.533200    2.462900    0.271600 L
>  Ag-Ag1+1         0   -4.362500   -6.602700   -6.595200 L
>  Ag-Ag1+1         0    0.250100   -6.600200   -6.585700 L
>  Ag-Ag1+1         0   -6.600300   -4.351100   -6.590200 L
>  Ag-Ag1+1         0   -4.354000   -4.342700   -8.778900 L
>  Ag-Ag1+1         0   -4.363500   -2.042800   -6.645500 L
>  Ag-Ag1+1         0   -2.053500   -4.380400   -6.648600 L
>  Ag-Ag1+1         0   -2.056500   -2.053200   -8.882200 L
>  Ag-Ag1+1         0    0.246200   -4.352800   -8.784900 L
>  Ag-Ag1+1         0    0.249100   -2.073400   -6.660200 L
>  Ag-Ag1+1         0    2.502500   -4.365100   -6.586600 L
>  Ag-Ag1+1         0   -6.594500    0.250200   -6.579600 L
>  Ag-Ag1+1         0   -4.346600    0.248500   -8.778400 L
>  Ag-Ag1+1         0   -4.350900    2.495000   -6.583100 L
>  Ag-Ag1+1         0   -2.030800    0.250600   -6.659600 L
>  Ag-Ag1+1         0    0.258300    0.231100   -8.781300 L
>  Ag-Ag1+1         0    0.271400    2.473900   -6.579100 L
>  Ag-Ag1+1         0    2.503200    0.208900   -6.581700 L
>  Ag-Ag1+1         0   -6.602200   -6.598100   -4.340300 L
>  Ag-Ag1+1         0   -4.353600   -8.783200   -4.336200 L
>  Ag-Ag1+1         0   -4.368300   -6.650000   -2.033900 L
>  Ag-Ag1+1         0   -2.062100   -8.890400   -2.042900 L
>  Ag-Ag1+1         0   -2.053900   -6.656400   -4.365000 L
>  Ag-Ag1+1         0    0.240700   -8.794900   -4.339700 L
>  Ag-Ag1+1         0    0.244600   -6.680500   -2.046300 L
>  Ag-Ag1+1         0    2.503200   -6.603100   -4.339800 L
>  Ag-Ag1+1         0   -8.784200   -4.347500   -4.331700 L
>  Ag-Ag1+1         0   -8.885500   -2.056800   -2.037100 L
>  Ag-Ag1+1         0   -6.648600   -4.365000   -2.033700 L
>  Ag-Ag1+1         0   -6.650400   -2.047400   -4.363800 L
>  Ag-Ag1+1         0   -4.353400   -4.351900   -4.343100 L
>  Ag-Ag1+1         0   -4.359300   -2.053700   -2.039300 L
>  Ag-Ag1+1         0   -2.054600   -4.368600   -2.038900 L
>  Ag-Ag1+1         0   -2.051600   -2.059400   -4.351700 L
>  Ag-Ag1+1         0    0.245300   -4.362500   -4.337700 L
>  Ag-Ag1+1         0    0.252600   -2.069100   -2.032100 L
>  Ag-Ag1+1         0    2.545000   -4.386600   -2.024100 L
>  Ag-Ag1+1         0    2.541700   -2.082700   -4.357500 L
>  Ag-Ag1+1         0    4.689700   -4.360600   -4.324800 L
>  Ag-Ag1+1         0    4.775500   -2.096100   -2.030400 L
>  Ag-Ag1+1         0   -8.790800    0.245600   -4.332000 L
>  Ag-Ag1+1         0   -6.663100    0.247000   -2.048200 L
>  Ag-Ag1+1         0   -6.586700    2.495200   -4.332400 L
>  Ag-Ag1+1         0   -4.342100    0.247100   -4.338900 L
>  Ag-Ag1+1         0   -4.351900    2.551200   -2.031400 L
>  Ag-Ag1+1         0   -2.048100    0.249100   -2.035400 L
>  Ag-Ag1+1         0   -2.046300    2.539300   -4.370800 L
>  Ag-Ag1+1         0    0.251700    0.228000   -4.337400 L
>  Ag-Ag1+1         0    0.263000    2.529000   -2.027400 L
>  Ag-Ag1+1         0    2.556800    0.214100   -2.026200 L
>  Ag-Ag1+1         0    2.542100    2.453200   -4.317700 L
>  Ag-Ag1+1         0    4.699900    0.168700   -4.320400 L
>  Ag-Ag1+1         0   -4.336300    4.683500   -4.323300 L
>  Ag-Ag1+1         0   -2.044700    4.757800   -2.034400 L
>  Ag-Ag1+1         0    0.255100    4.638700   -4.317600 L
>  Ag-Ag1+1         0   -6.594100   -6.589000    0.262000 L
>  Ag-Ag1+1         0   -4.351100   -8.786500    0.256300 L
>  Ag-Ag1+1         0   -4.359500   -6.596800    2.511400 L
>  Ag-Ag1+1         0   -2.042200   -6.674200    0.273000 L
>  Ag-Ag1+1         0    0.241900   -8.804900    0.246700 L
>  Ag-Ag1+1         0    0.248500   -6.609800    2.512300 L
>  Ag-Ag1+1         0    2.485000   -6.613300    0.267500 L
>  Ag-Ag1+1         0   -8.782400   -4.339800    0.260900 L
>  Ag-Ag1+1         0   -6.589800   -4.346100    2.510400 L
>  Ag-Ag1+1         0   -6.663200   -2.031300    0.271300 L
>  Ag-Ag1+1         0   -4.347100   -4.346300    0.266000 L
>  Ag-Ag1+1         0   -4.366600   -2.042200    2.571600 L
>  Ag-Ag1+1         0   -2.056000   -4.390400    2.571800 L
>  Ag-Ag1+1         0   -2.053200   -2.058400    0.280800 L
>  Ag-Ag1+1         0    0.241600   -4.365100    0.265000 L
>  Ag-Ag1+1         0    0.245000   -2.075300    2.586600 L
>  Ag-Ag1+1         0    2.492700   -4.367600    2.512500 L
>  Ag-Ag1+1         0    2.555800   -2.080000    0.289500 L
>  Ag-Ag1+1         0    4.687400   -4.370900    0.260200 L
>  Ag-Ag1+1         0   -8.799800    0.248400    0.241900 L
>  Ag-Ag1+1         0   -6.605500    0.251200    2.503800 L
>  Ag-Ag1+1         0   -6.599900    2.490900    0.252300 L
>  Ag-Ag1+1         0   -4.348400    0.245300    0.260600 L
>  Ag-Ag1+1         0   -4.354700    2.488200    2.502900 L
>  Ag-Ag1+1         0   -2.045900    0.262800    2.588500 L
>  Ag-Ag1+1         0   -2.049000    2.548900    0.287700 L
>  Ag-Ag1+1         0    4.696900    0.173900    0.272300 L
>  Ag-Ag1+1         0   -4.349200    4.684500    0.248300 L
>  Ag-Ag1+1         0    0.250100    4.660600    0.258900 L
>  Ag-Ag1+1         0   -4.349100   -4.341400    4.704900 L
>  Ag-Ag1+1         0   -2.059300   -2.058600    4.797300 L
>  Ag-Ag1+1         0    0.237700   -4.359100    4.710700 L
>  Ag-Ag1+1         0   -4.354600    0.242600    4.704100 L
>  Ag-Ag1+1         0    0.248800    0.227700    4.714700 L
>  C-C_R            0    6.093100    5.328100   -4.013200 H
>  C-C_3            0    4.617800    5.609600   -3.696500 H
>  C-C_3            0    4.484400    5.356000   -2.189500 H
>  O-O_R            0    6.533200    4.029900   -4.665900 H
>  Na-Na            0    5.928000    3.759200   -6.978600 H
>  O-O_R            0    7.110300    6.361700   -3.609400 H
>  O-O_3            0    5.391000    6.094600   -1.247900 H
>  H-H_             0    5.126600    7.171100   -1.279200 H
>  C-C_3            0    3.094400    5.374400   -1.607400 H
>  C-C_R            0    2.467800    6.741500   -1.644900 H
>  O-O_R            0    1.363100    6.987600   -2.614300 H
>  Na-Na            0    0.290500    9.115700   -2.607000 H
>  C-C_R            0    4.570000    3.901400   -1.916500 L H-H_     95
>  O-O_R            0    4.484300    2.996500   -3.127400 L
>  O-O_R            0    4.462000    3.500300   -0.454300 L
>  H-H_             0    3.929900    4.949800   -4.309500 H
>  H-H_             0    4.374300    6.700900   -3.910800 H
>  O-O_R            0    2.769500    7.704000   -0.538800 H
>  H-H_             0    3.213900    5.114700   -0.509100 H
>  H-H_             0    2.444700    4.617600   -2.146400 H
>
>  1 2 1.0 3 1.0 4 1.0 39 1.0 49 1.0 52 1.0 53 1.0 72 1.0 74 1.0 76 1.0 83
> 1.0 84 1.0
>  2 3 1.0 4 1.0 83 1.0 84 1.0 87 1.0 92 1.0
>  3 4 1.0 74 1.0 76 1.0 85 1.0 92 1.0
>  4 52 1.0 53 1.0 85 1.0 87 1.0 107 1.0
>  5 7 1.0 8 1.0 10 1.0 22 1.0 23 1.0 26 1.0 34 1.0
>  6 10 1.0 12 1.0 14 1.0 26 1.0 27 1.0 29 1.0 38 1.0
>  7 8 1.0 9 1.0 22 1.0 30 1.0 33 1.0 34 1.0
>  8 9 1.0 10 1.0 11 1.0
>  9 10 1.0 11 1.0 15 1.0 16 1.0 18 1.0 33 1.0 34 1.0 37 1.0 47 1.0
>  10 11 1.0 12 1.0 13 1.0 26 1.0 34 1.0 37 1.0 38 1.0
>  11 12 1.0 13 1.0 16 1.0 18 1.0 19 1.0
>  12 13 1.0 14 1.0
>  13 14 1.0 18 1.0 19 1.0 21 1.0 37 1.0 38 1.0 41 1.0 51 1.0
>  14 29 1.0 38 1.0 41 1.0 42 1.0
>  15 16 1.0 17 1.0 33 1.0 44 1.0 46 1.0 47 1.0
>  16 17 1.0 18 1.0
>  17 18 1.0 46 1.0 47 1.0 50 1.0 56 1.0
>  18 19 1.0 20 1.0 37 1.0 47 1.0 50 1.0 51 1.0
>  19 20 1.0 21 1.0
>  20 21 1.0 50 1.0 51 1.0 54 1.0 58 1.0
>  21 41 1.0 51 1.0 54 1.0 55 1.0
>  22 23 1.0 24 1.0 30 1.0 32 1.0 34 1.0
>  23 24 1.0 25 1.0 26 1.0
>  24 25 1.0 26 1.0 32 1.0 34 1.0 36 1.0 59 1.0 60 1.0 62 1.0 69 1.0
>  25 26 1.0 27 1.0 28 1.0 60 1.0 62 1.0 63 1.0
>  26 27 1.0 28 1.0 34 1.0 36 1.0 38 1.0
>  27 28 1.0 29 1.0
>  28 29 1.0 36 1.0 38 1.0 40 1.0 62 1.0 63 1.0 65 1.0 73 1.0
>  29 38 1.0 40 1.0 42 1.0
>  30 31 1.0 32 1.0 33 1.0
>  31 32 1.0 33 1.0 44 1.0 45 1.0 66 1.0 68 1.0 78 1.0
>  32 33 1.0 34 1.0 35 1.0 59 1.0 66 1.0 68 1.0 69 1.0
>  33 34 1.0 35 1.0 44 1.0 45 1.0 47 1.0
>  34 35 1.0 36 1.0 37 1.0
>  35 36 1.0 37 1.0 45 1.0 47 1.0 49 1.0 68 1.0 69 1.0 72 1.0 81 1.0
>  36 37 1.0 38 1.0 39 1.0 62 1.0 69 1.0 72 1.0 73 1.0
>  37 38 1.0 39 1.0 47 1.0 49 1.0 51 1.0
>  38 39 1.0 40 1.0 41 1.0
>  39 40 1.0 41 1.0 49 1.0 51 1.0 53 1.0 72 1.0 73 1.0 76 1.0
>  40 41 1.0 42 1.0 43 1.0 65 1.0 73 1.0 76 1.0 77 1.0
>  41 42 1.0 43 1.0 51 1.0 53 1.0 55 1.0
>  42 43 1.0
>  43 53 1.0 55 1.0 76 1.0 77 1.0 85 1.0
>  44 45 1.0 46 1.0
>  45 46 1.0 47 1.0 48 1.0 68 1.0 78 1.0 80 1.0 81 1.0
>  46 47 1.0 48 1.0 56 1.0
>  47 48 1.0 49 1.0 50 1.0
>  48 49 1.0 50 1.0 56 1.0 57 1.0 80 1.0 81 1.0 84 1.0 86 1.0
>  49 50 1.0 51 1.0 52 1.0 72 1.0 81 1.0 84 1.0
>  50 51 1.0 52 1.0 56 1.0 57 1.0 58 1.0
>  51 52 1.0 53 1.0 54 1.0
>  52 53 1.0 54 1.0 57 1.0 58 1.0 84 1.0 87 1.0
>  53 54 1.0 55 1.0 76 1.0 85 1.0
>  54 55 1.0 58 1.0 106 1.0
>  55
>  56 57 1.0
>  57 58 1.0 84 1.0 86 1.0 87 1.0
>  58
>  59 60 1.0 61 1.0 66 1.0 67 1.0 69 1.0
>  60 61 1.0 62 1.0
>  61 62 1.0 67 1.0 69 1.0 71 1.0 88 1.0
>  62 63 1.0 64 1.0 69 1.0 71 1.0 73 1.0
>  63 64 1.0 65 1.0
>  64 65 1.0 71 1.0 73 1.0 75 1.0 90 1.0
>  65 73 1.0 75 1.0 77 1.0
>  66 67 1.0 68 1.0
>  67 68 1.0 69 1.0 70 1.0 88 1.0
>  68 69 1.0 70 1.0 78 1.0 79 1.0 81 1.0
>  69 70 1.0 71 1.0 72 1.0
>  70 71 1.0 72 1.0 79 1.0 81 1.0 83 1.0 88 1.0 89 1.0 91 1.0
>  71 72 1.0 73 1.0 74 1.0 88 1.0 89 1.0 90 1.0
>  72 73 1.0 74 1.0 81 1.0 83 1.0
>  73 74 1.0 75 1.0 76 1.0
>  74 75 1.0 76 1.0 83 1.0 89 1.0 90 1.0 92 1.0
>  75 76 1.0 77 1.0 90 1.0
>  76 77 1.0 85 1.0
>  77
>  78 79 1.0 80 1.0
>  79 80 1.0 81 1.0 82 1.0 91 1.0
>  80 81 1.0 82 1.0 86 1.0
>  81 82 1.0 83 1.0 84 1.0
>  82 83 1.0 84 1.0 86 1.0 91 1.0
>  83 84 1.0 89 1.0 91 1.0 92 1.0
>  84 86 1.0 87 1.0
>  85
>  86
>  87
>  88 89 1.0
>  89 90 1.0 91 1.0 92 1.0
>  90
>  91
>  92
>  93 94 1.0 96 1.0 98 2.0
>  94 95 1.0 108 1.0 109 1.0
>  95 99 1.0 101 1.0 105 1.0
>  96 97 1.0
>  97
>  98
>  99 100 1.0
>  100
>  101 102 1.0 111 1.0 112 1.0
>  102 103 1.0 110 2.0
>  103 104 1.0
>  104
>  105 106 1.0 107 1.5
>  106
>  107
>  108
>  109
>  110
>  111
>  112
>
>
> Your help will be appreciated.
>
>
> Kind regards
>
> Nikiwe Mhlanga
>
> Scientist
>
> Mintek
>
> Randburg
>
> South Africa
>

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<div dir=3D"ltr">Dear Nikiwe,<div><br></div><div>Did you try to use &#39;&#=
39;<b>scf=3Dxqc</b>=C2=A0or <b>scf=3Dqc&#39;&#39;=C2=A0</b>on your input fi=
le? I just observed that you put &quot;scf&quot;.</div><div><br></div><div>=
Kind regards<br clear=3D"all"><div><div dir=3D"ltr" class=3D"gmail_signatur=
e" data-smartmail=3D"gmail_signature"><div dir=3D"ltr"><div><div dir=3D"ltr=
"><div><div dir=3D"ltr"><div><div dir=3D"ltr"><div><div dir=3D"ltr"><p styl=
e=3D"font-size:12.8px"><b><span style=3D"font-size:10pt;font-family:&quot;C=
entury Gothic&quot;,sans-serif;color:rgb(127,127,127)">Thandokuhle Ntombela=
 (216073335)<u></u><u></u></span></b></p><p style=3D"font-size:12.8px"><b><=
span style=3D"font-size:10pt;font-family:&quot;Century Gothic&quot;,sans-se=
rif;color:rgb(127,127,127)">Ph.D candidate<u></u><u></u></span></b></p><p s=
tyle=3D"font-size:12.8px"><b><span style=3D"font-size:10pt;font-family:&quo=
t;Century Gothic&quot;,sans-serif;color:rgb(127,127,127)">Discipline of Pha=
rmaceutical Sciences<u></u><u></u></span></b></p><p style=3D"font-size:12.8=
px"><b><span style=3D"font-size:10pt;font-family:&quot;Century Gothic&quot;=
,sans-serif;color:rgb(127,127,127)">Catalysis and Peptide Research Unit.=C2=
=A0</span></b><span style=3D"font-size:10pt;font-family:&quot;Century Gothi=
c&quot;,sans-serif;color:rgb(68,114,196)"><a href=3D"http://cpru.ukzn.ac.za=
/" style=3D"color:rgb(17,85,204)" target=3D"_blank"><span style=3D"color:rg=
b(68,114,196)">http://cpru.ukzn.ac.za</span></a></span><b><span style=3D"fo=
nt-size:10pt;font-family:&quot;Century Gothic&quot;,sans-serif;color:rgb(12=
7,127,127)"><u></u><u></u></span></b></p><p style=3D"font-size:12.8px"><b><=
span style=3D"font-size:10pt;font-family:&quot;Century Gothic&quot;,sans-se=
rif;color:rgb(127,127,127)">School of Health Sciences|College of Health Sci=
ences=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=
=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0<br>T</span></b=
><span style=3D"font-size:10pt;font-family:&quot;Century Gothic&quot;,sans-=
serif;color:rgb(127,127,127)">:<a href=3D"tel:+27%2031%20260%201799" value=
=3D"+27312601799" style=3D"color:rgb(17,85,204)" target=3D"_blank">+2731260=
1799</a>;=C2=A0=C2=A0<b>E</b>:=C2=A0</span><span style=3D"font-size:10pt;fo=
nt-family:&quot;Century Gothic&quot;,sans-serif;color:rgb(68,114,196)"><a h=
ref=3D"mailto:216073335###stu.ukzn.ac.za" style=3D"color:rgb(17,85,204)" targ=
et=3D"_blank"><span style=3D"color:rgb(68,114,196)">216073335###stu.ukzn.ac.z=
a</span></a></span><span style=3D"font-size:10pt;font-family:&quot;Century =
Gothic&quot;,sans-serif;color:rgb(127,127,127)"><br><b>A</b>: 6th=C2=A0Floo=
r E Block,=C2=A0</span><span lang=3D"EN-US" style=3D"font-size:10pt;font-fa=
mily:&quot;Century Gothic&quot;,sans-serif;color:rgb(127,127,127)">Room E1-=
06-016=C2=A0</span><span style=3D"font-size:10pt;font-family:&quot;Century =
Gothic&quot;,sans-serif;color:rgb(127,127,127)">Westville Campus, Universit=
y Road, Durban.<u></u><u></u></span></p><p style=3D"font-size:12.8px"><span=
 lang=3D"EN-US" style=3D"font-size:10.5pt;color:black"></span></p></div></d=
iv></div></div></div></div></div></div></div></div></div><br></div></div><b=
r><div class=3D"gmail_quote"><div dir=3D"ltr" class=3D"gmail_attr">On Wed, =
Jan 22, 2020 at 9:45 PM Nikiwe Mhlanga mhlanga.nikiwe^<a href=3D"http://gma=
il.com">gmail.com</a> &lt;<a href=3D"mailto:owner-chemistry###ccl.net">owner-=
chemistry###ccl.net</a>&gt; wrote:<br></div><blockquote class=3D"gmail_quote"=
 style=3D"margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);p=
adding-left:1ex"><div dir=3D"ltr">Dear CCL subscribers,<br>
<br>
We are using Gaussian to calculate vibrational frequencies for our<br>
Agcitrate systems.=C2=A0 Using the ONIOM approach the system is treated at =
QM<br>
and MM level.=C2=A0 We are also interested in the molecular orbitals of thi=
s<br>
system and we seem to be struggling as it keeps complaining of space if we<=
br>
use either pop=3Dnba, save, full or pop=3Dnbo,savenbo, full.=C2=A0 We have =
increased<br>
the memory but the error is still persisting.<br>
The error<br>
<br>
=C2=A0Leave Link=C2=A0 601 at Wed Jan 22 14:33:43 2020, MaxMem=3D=C2=A0 536=
8709120 cpu:<br>
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0.8 elap:=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=
=A0 =C2=A0 =C2=A0 =C2=A00.8<br>
=C2=A0(Enter /apps/chpc/chem/gaussian16/B01/g16/l607.exe)<br>
=C2=A0******************************Gaussian NBO Version<br>
3.1******************************<br>
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0N A T U R A L=C2=A0 =C2=A0A=
 T O M I C=C2=A0 =C2=A0O R B I T A L=C2=A0 =C2=A0A N D<br>
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 N A T U R A L=C2=A0 =C2=A0B O N D=C2=A0 =
=C2=A0O R B I T A L=C2=A0 =C2=A0A N A L Y S I S<br>
=C2=A0******************************Gaussian NBO Version<br>
3.1******************************<br>
=C2=A0 =C2=A0 =C2=A0 =C2=A0/RESON=C2=A0 / : Allow strongly delocalized NBO =
set<br>
<br>
=C2=A0Analyzing the SCF density<br>
<br>
=C2=A0Job title: Ag92-citrate<br>
<br>
=C2=A0Storage needed:=C2=A0 =C2=A0 337628 in NPA,=C2=A0 =C2=A0 412946 in NB=
O (5368643488 available)<br>
=C2=A0Error in SR CORTBL<br>
=C2=A0Error termination via Lnk1e in /apps/chpc/chem/gaussian16/B01/g16/l60=
7.exe<br>
at Wed Jan 22 14:33:55 2020.<br>
=C2=A0Job cpu time:=C2=A0 =C2=A0 =C2=A0 =C2=A00 days=C2=A0 0 hours=C2=A0 0 =
minutes 16.9 seconds.<br>
=C2=A0Elapsed time:=C2=A0 =C2=A0 =C2=A0 =C2=A00 days=C2=A0 0 hours=C2=A0 5 =
minutes 11.1 seconds.<br>
=C2=A0File lengths (MBytes):=C2=A0 RWF=3D=C2=A0 =C2=A0 =C2=A045 Int=3D=C2=
=A0 =C2=A0 =C2=A0 0 D2E=3D=C2=A0 =C2=A0 =C2=A0 0 Chk=3D=C2=A0 =C2=A0 =C2=A0=
 6<br>
Scr=3D=C2=A0 =C2=A0 =C2=A0 1<br>
<br>
<br>
Input file<br>
<br>
<br>
%chk=3DAg92Citr.chk<br>
%mem=3D40GB<br>
%lindaworkers=3D<a href=3D"http://cnode1149.cm" target=3D"_blank">cnode1149=
.cm</a>.cluster,cnode1150.cm.cluster<br>
#p opt freq oniom(b3lyp/6-311+g(d,p):uff) pop=3D(nbo,savenbo,full)<br>
geom=3Dconnectivity scf<br>
<br>
Ag92-citrate<br>
<br>
-1 1 0 1 0 1<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0 0.247700=C2=
=A0 =C2=A0 0.226900=C2=A0 =C2=A0 0.271900 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0 0.253000=C2=
=A0 =C2=A0 2.471900=C2=A0 =C2=A0 2.510700 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0 2.490200=C2=
=A0 =C2=A0 0.215800=C2=A0 =C2=A0 2.521000 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0 2.533200=C2=
=A0 =C2=A0 2.462900=C2=A0 =C2=A0 0.271600 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0-4.362500=C2=
=A0 =C2=A0-6.602700=C2=A0 =C2=A0-6.595200 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0 0.250100=C2=
=A0 =C2=A0-6.600200=C2=A0 =C2=A0-6.585700 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0-6.600300=C2=
=A0 =C2=A0-4.351100=C2=A0 =C2=A0-6.590200 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0-4.354000=C2=
=A0 =C2=A0-4.342700=C2=A0 =C2=A0-8.778900 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0-4.363500=C2=
=A0 =C2=A0-2.042800=C2=A0 =C2=A0-6.645500 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0-2.053500=C2=
=A0 =C2=A0-4.380400=C2=A0 =C2=A0-6.648600 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0-2.056500=C2=
=A0 =C2=A0-2.053200=C2=A0 =C2=A0-8.882200 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0 0.246200=C2=
=A0 =C2=A0-4.352800=C2=A0 =C2=A0-8.784900 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0 0.249100=C2=
=A0 =C2=A0-2.073400=C2=A0 =C2=A0-6.660200 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0 2.502500=C2=
=A0 =C2=A0-4.365100=C2=A0 =C2=A0-6.586600 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0-6.594500=C2=
=A0 =C2=A0 0.250200=C2=A0 =C2=A0-6.579600 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0-4.346600=C2=
=A0 =C2=A0 0.248500=C2=A0 =C2=A0-8.778400 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0-4.350900=C2=
=A0 =C2=A0 2.495000=C2=A0 =C2=A0-6.583100 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0-2.030800=C2=
=A0 =C2=A0 0.250600=C2=A0 =C2=A0-6.659600 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0 0.258300=C2=
=A0 =C2=A0 0.231100=C2=A0 =C2=A0-8.781300 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0 0.271400=C2=
=A0 =C2=A0 2.473900=C2=A0 =C2=A0-6.579100 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0 2.503200=C2=
=A0 =C2=A0 0.208900=C2=A0 =C2=A0-6.581700 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0-6.602200=C2=
=A0 =C2=A0-6.598100=C2=A0 =C2=A0-4.340300 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0-4.353600=C2=
=A0 =C2=A0-8.783200=C2=A0 =C2=A0-4.336200 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0-4.368300=C2=
=A0 =C2=A0-6.650000=C2=A0 =C2=A0-2.033900 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0-2.062100=C2=
=A0 =C2=A0-8.890400=C2=A0 =C2=A0-2.042900 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0-2.053900=C2=
=A0 =C2=A0-6.656400=C2=A0 =C2=A0-4.365000 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0 0.240700=C2=
=A0 =C2=A0-8.794900=C2=A0 =C2=A0-4.339700 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0 0.244600=C2=
=A0 =C2=A0-6.680500=C2=A0 =C2=A0-2.046300 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0 2.503200=C2=
=A0 =C2=A0-6.603100=C2=A0 =C2=A0-4.339800 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0-8.784200=C2=
=A0 =C2=A0-4.347500=C2=A0 =C2=A0-4.331700 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0-8.885500=C2=
=A0 =C2=A0-2.056800=C2=A0 =C2=A0-2.037100 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0-6.648600=C2=
=A0 =C2=A0-4.365000=C2=A0 =C2=A0-2.033700 L<br>
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=A0 =C2=A0-2.047400=C2=A0 =C2=A0-4.363800 L<br>
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=A0 =C2=A0-4.351900=C2=A0 =C2=A0-4.343100 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0-4.359300=C2=
=A0 =C2=A0-2.053700=C2=A0 =C2=A0-2.039300 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0-2.054600=C2=
=A0 =C2=A0-4.368600=C2=A0 =C2=A0-2.038900 L<br>
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=A0 =C2=A0-2.059400=C2=A0 =C2=A0-4.351700 L<br>
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=A0 =C2=A0-4.362500=C2=A0 =C2=A0-4.337700 L<br>
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=A0 =C2=A0-2.069100=C2=A0 =C2=A0-2.032100 L<br>
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=A0 =C2=A0-4.386600=C2=A0 =C2=A0-2.024100 L<br>
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=A0 =C2=A0-2.082700=C2=A0 =C2=A0-4.357500 L<br>
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=A0 =C2=A0-4.360600=C2=A0 =C2=A0-4.324800 L<br>
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=A0 =C2=A0-2.096100=C2=A0 =C2=A0-2.030400 L<br>
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=A0 =C2=A0 0.245600=C2=A0 =C2=A0-4.332000 L<br>
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=A0 =C2=A0 0.247000=C2=A0 =C2=A0-2.048200 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0-6.586700=C2=
=A0 =C2=A0 2.495200=C2=A0 =C2=A0-4.332400 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0-4.342100=C2=
=A0 =C2=A0 0.247100=C2=A0 =C2=A0-4.338900 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0-4.351900=C2=
=A0 =C2=A0 2.551200=C2=A0 =C2=A0-2.031400 L<br>
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=A0 =C2=A0 0.249100=C2=A0 =C2=A0-2.035400 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0-2.046300=C2=
=A0 =C2=A0 2.539300=C2=A0 =C2=A0-4.370800 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0 0.251700=C2=
=A0 =C2=A0 0.228000=C2=A0 =C2=A0-4.337400 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0 0.263000=C2=
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=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0 2.556800=C2=
=A0 =C2=A0 0.214100=C2=A0 =C2=A0-2.026200 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0 2.542100=C2=
=A0 =C2=A0 2.453200=C2=A0 =C2=A0-4.317700 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0 4.699900=C2=
=A0 =C2=A0 0.168700=C2=A0 =C2=A0-4.320400 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0-4.336300=C2=
=A0 =C2=A0 4.683500=C2=A0 =C2=A0-4.323300 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0-2.044700=C2=
=A0 =C2=A0 4.757800=C2=A0 =C2=A0-2.034400 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0 0.255100=C2=
=A0 =C2=A0 4.638700=C2=A0 =C2=A0-4.317600 L<br>
=C2=A0Ag-Ag1+1=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00=C2=A0 =C2=A0-6.594100=C2=
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=C2=A093 94 1.0 96 1.0 98 2.0<br>
=C2=A094 95 1.0 108 1.0 109 1.0<br>
=C2=A095 99 1.0 101 1.0 105 1.0<br>
=C2=A096 97 1.0<br>
=C2=A097<br>
=C2=A098<br>
=C2=A099 100 1.0<br>
=C2=A0100<br>
=C2=A0101 102 1.0 111 1.0 112 1.0<br>
=C2=A0102 103 1.0 110 2.0<br>
=C2=A0103 104 1.0<br>
=C2=A0104<br>
=C2=A0105 106 1.0 107 1.5<br>
=C2=A0106<br>
=C2=A0107<br>
=C2=A0108<br>
=C2=A0109<br>
=C2=A0110<br>
=C2=A0111<br>
=C2=A0112<br>
<br>
<br>
Your help will be appreciated.<br>
<br>
<br>
Kind regards<br>
<br>
Nikiwe Mhlanga<br>
<br>
Scientist<br>
<br>
Mintek<br>
<br>
Randburg<br>
<br>
South Africa</div>
</blockquote></div>

--000000000000f12385059cd017d5--


From owner-chemistry@ccl.net Thu Jan 23 14:05:00 2020
From: "Abrash, Samuel sabrash**richmond.edu" <owner-chemistry|-|server.ccl.net>
To: CCL
Subject: CCL: molecular orbitals' calculation failure
Message-Id: <-53968-200123123934-30155-aNtca1aanmyfriURJUlwgA|-|server.ccl.net>
X-Original-From: "Abrash, Samuel" <sabrash##richmond.edu>
Content-Language: en-US
Content-Type: multipart/alternative;
	boundary="_000_DM6PR13MB361000E2D9A5E618FDF35C84C00F0DM6PR13MB3610namp_"
Date: Thu, 23 Jan 2020 17:39:25 +0000
MIME-Version: 1.0


Sent to CCL by: "Abrash, Samuel" [sabrash()richmond.edu]
--_000_DM6PR13MB361000E2D9A5E618FDF35C84C00F0DM6PR13MB3610namp_
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--_000_DM6PR13MB361000E2D9A5E618FDF35C84C00F0DM6PR13MB3610namp_--


From owner-chemistry@ccl.net Thu Jan 23 18:43:01 2020
From: "Uche Anene uche::uconn.edu" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL:G: molecular orbitals' calculation failure
Message-Id: <-53969-200123171001-11026-YXWr5lmok0HbYM7pGxSsqg++server.ccl.net>
X-Original-From: Uche Anene <uche-*-uconn.edu>
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Date: Thu, 23 Jan 2020 17:09:50 -0500
Mime-Version: 1.0 (Mac OS X Mail 12.4 \(3445.104.11\))


Sent to CCL by: Uche Anene [uche||uconn.edu]

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Hi Nikiwe Mhlanga,


The problem is not memory.  When "Storage needed=E2=80=9D exceeds =
=E2=80=9Cavailable=E2=80=9D memory, then you would increase memory. You =
have enough memory, see below.

Storage needed:    337628 in NPA,    412946 in NBO (5368643488 =
available)


SCF is not the issue. If you try "scf=3Dxqc or scf=3Dqc=E2=80=9D that =
just changes your convergence criteria and you are not having a problem =
with convergence. If you find that Gaussian is quitting before it takes =
its first step, then you increase your SCF cycle (the default is 64).=20

SCF=3Dmaxcycle=3D500  (or whatever number you choose). But like I said, =
that is not the issue.


"Error in SR CORTBL=E2=80=9D determines number of sub-shells for core =
orbitals. So, I am guessing there is a mismatch in charge/orbitals in =
your script. I would recommend running a very simple geometry and =
neutral charge. If it runs, then you know the error is in your geometry, =
multiplicity or charge.

Hope this helps.

Happy computing,
Uche



=20

---
Uchenna A. Anene
Ph.D. Student, Chemical Engineering =20
University of Connecticut
Innovation Partnership Building=20
159 Discovery Drive
Storrs, CT 06269
uche:+:uconn.edu <mailto:uche:+:uconn.edu>
https://alpay.ims.uconn.edu/uche-anene/# <http://alpay.ims.uconn.edu/>
www.linkedin.com/in/uche-anene <http://www.linkedin.com/in/uche-anene>=20=

https://www.researchgate.net/profile/Uchenna_Anene =
<https://www.researchgate.net/profile/Uchenna_Anene>









> On Jan 23, 2020, at 12:39 PM, Abrash, Samuel sabrash**richmond.edu =
<owner-chemistry:+:ccl.net> wrote:
>=20
> Use %mem to increase the allocated memory for the job.  The user =
manual gives you a nice way to calculated what you need from the error =
message.
> =20
> =20
> Samuel A. Abrash
> Associate Professor, Department of Chemistry
> University of Richmond
> sabrash:+:richmond.edu <mailto:sabrash:+:richmond.edu>
> Cell: (804) 363-2597
> www.richmond.edu/~sabrash <http://www.richmond.edu/~sabrash>
> =E2=80=9CLet no one be discouraged by the belief there is nothing one =
person can do against the enormous array of the world's ills, misery, =
ignorance, and violence. Few will have the greatness to bend history, =
but each of us can work to change a small portion of events. And in the =
total of all those acts will be written the history of a generation.=E2=80=
=9D =E2=80=95 Robert F. Kennedy =
<http://www.goodreads.com/author/show/98221.Robert_F_Kennedy>
>=20
>=20
> =20
> From: owner-chemistry+sabrash=3D=3Drichmond.edu:+:ccl.net =
<mailto:owner-chemistry+sabrash=3D=3Drichmond.edu:+:ccl.net> =
<owner-chemistry+sabrash=3D=3Drichmond.edu:+:ccl.net =
<mailto:owner-chemistry+sabrash=3D=3Drichmond.edu:+:ccl.net>> On Behalf Of =
thandokuhle ntombela ntombelathandokuhle^gmail.com <http://gmail.com/>
> Sent: Thursday, January 23, 2020 8:17 PM
> To: Abrash, Samuel <sabrash:+:richmond.edu =
<mailto:sabrash:+:richmond.edu>>
> Subject: CCL:G: molecular orbitals' calculation failure
> =20
> Dear Nikiwe,
> =20
> Did you try to use ''scf=3Dxqc or scf=3Dqc'' on your input file? I =
just observed that you put "scf".
> =20
> Kind regards
> Thandokuhle Ntombela (216073335)
>=20
> Ph.D candidate
>=20
> Discipline of Pharmaceutical Sciences
>=20
> Catalysis and Peptide Research Unit. http://cpru.ukzn.ac.za =
<http://cpru.ukzn.ac.za/>
> School of Health Sciences|College of Health Sciences                   =
              =20
> T:+27312601799 <tel:+27%2031%20260%201799>;  E: =
216073335-#-stu.ukzn.ac.za <mailto:216073335-#-stu.ukzn.ac.za>
> A: 6th Floor E Block, Room E1-06-016 Westville Campus, University =
Road, Durban.
>=20
> =20
> =20
> On Wed, Jan 22, 2020 at 9:45 PM Nikiwe Mhlanga =
mhlanga.nikiwe^gmail.com <http://gmail.com/> <owner-chemistry-#-ccl.net =
<mailto:owner-chemistry-#-ccl.net>> wrote:
> Dear CCL subscribers,
>=20
> We are using Gaussian to calculate vibrational frequencies for our
> Agcitrate systems.  Using the ONIOM approach the system is treated at =
QM
> and MM level.  We are also interested in the molecular orbitals of =
this
> system and we seem to be struggling as it keeps complaining of space =
if we
> use either pop=3Dnba, save, full or pop=3Dnbo,savenbo, full.  We have =
increased
> the memory but the error is still persisting.
> The error
>=20
>  Leave Link  601 at Wed Jan 22 14:33:43 2020, MaxMem=3D  5368709120 =
cpu:
>           0.8 elap:               0.8
>  (Enter /apps/chpc/chem/gaussian16/B01/g16/l607.exe)
>  ******************************Gaussian NBO Version
> 3.1******************************
>              N A T U R A L   A T O M I C   O R B I T A L   A N D
>           N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
>  ******************************Gaussian NBO Version
> 3.1******************************
>        /RESON  / : Allow strongly delocalized NBO set
>=20
>  Analyzing the SCF density
>=20
>  Job title: Ag92-citrate
>=20
>  Storage needed:    337628 in NPA,    412946 in NBO (5368643488 =
available)
>  Error in SR CORTBL
>  Error termination via Lnk1e in =
/apps/chpc/chem/gaussian16/B01/g16/l607.exe
> at Wed Jan 22 14:33:55 2020.
>  Job cpu time:       0 days  0 hours  0 minutes 16.9 seconds.
>  Elapsed time:       0 days  0 hours  5 minutes 11.1 seconds.
>  File lengths (MBytes):  RWF=3D     45 Int=3D      0 D2E=3D      0 =
Chk=3D      6
> Scr=3D      1
>=20
>=20
> Input file
>=20
>=20
> %chk=3DAg92Citr.chk
> %mem=3D40GB
> %lindaworkers=3Dcnode1149.cm =
<http://cnode1149.cm/>.cluster,cnode1150.cm.cluster
> #p opt freq oniom(b3lyp/6-311+g(d,p):uff) pop=3D(nbo,savenbo,full)
> geom=3Dconnectivity scf
>=20
> Ag92-citrate
>=20
> -1 1 0 1 0 1
>  Ag-Ag1+1         0    0.247700    0.226900    0.271900 L
>  Ag-Ag1+1         0    0.253000    2.471900    2.510700 L
>  Ag-Ag1+1         0    2.490200    0.215800    2.521000 L
>  Ag-Ag1+1         0    2.533200    2.462900    0.271600 L
>  Ag-Ag1+1         0   -4.362500   -6.602700   -6.595200 L
>  Ag-Ag1+1         0    0.250100   -6.600200   -6.585700 L
>  Ag-Ag1+1         0   -6.600300   -4.351100   -6.590200 L
>  Ag-Ag1+1         0   -4.354000   -4.342700   -8.778900 L
>  Ag-Ag1+1         0   -4.363500   -2.042800   -6.645500 L
>  Ag-Ag1+1         0   -2.053500   -4.380400   -6.648600 L
>  Ag-Ag1+1         0   -2.056500   -2.053200   -8.882200 L
>  Ag-Ag1+1         0    0.246200   -4.352800   -8.784900 L
>  Ag-Ag1+1         0    0.249100   -2.073400   -6.660200 L
>  Ag-Ag1+1         0    2.502500   -4.365100   -6.586600 L
>  Ag-Ag1+1         0   -6.594500    0.250200   -6.579600 L
>  Ag-Ag1+1         0   -4.346600    0.248500   -8.778400 L
>  Ag-Ag1+1         0   -4.350900    2.495000   -6.583100 L
>  Ag-Ag1+1         0   -2.030800    0.250600   -6.659600 L
>  Ag-Ag1+1         0    0.258300    0.231100   -8.781300 L
>  Ag-Ag1+1         0    0.271400    2.473900   -6.579100 L
>  Ag-Ag1+1         0    2.503200    0.208900   -6.581700 L
>  Ag-Ag1+1         0   -6.602200   -6.598100   -4.340300 L
>  Ag-Ag1+1         0   -4.353600   -8.783200   -4.336200 L
>  Ag-Ag1+1         0   -4.368300   -6.650000   -2.033900 L
>  Ag-Ag1+1         0   -2.062100   -8.890400   -2.042900 L
>  Ag-Ag1+1         0   -2.053900   -6.656400   -4.365000 L
>  Ag-Ag1+1         0    0.240700   -8.794900   -4.339700 L
>  Ag-Ag1+1         0    0.244600   -6.680500   -2.046300 L
>  Ag-Ag1+1         0    2.503200   -6.603100   -4.339800 L
>  Ag-Ag1+1         0   -8.784200   -4.347500   -4.331700 L
>  Ag-Ag1+1         0   -8.885500   -2.056800   -2.037100 L
>  Ag-Ag1+1         0   -6.648600   -4.365000   -2.033700 L
>  Ag-Ag1+1         0   -6.650400   -2.047400   -4.363800 L
>  Ag-Ag1+1         0   -4.353400   -4.351900   -4.343100 L
>  Ag-Ag1+1         0   -4.359300   -2.053700   -2.039300 L
>  Ag-Ag1+1         0   -2.054600   -4.368600   -2.038900 L
>  Ag-Ag1+1         0   -2.051600   -2.059400   -4.351700 L
>  Ag-Ag1+1         0    0.245300   -4.362500   -4.337700 L
>  Ag-Ag1+1         0    0.252600   -2.069100   -2.032100 L
>  Ag-Ag1+1         0    2.545000   -4.386600   -2.024100 L
>  Ag-Ag1+1         0    2.541700   -2.082700   -4.357500 L
>  Ag-Ag1+1         0    4.689700   -4.360600   -4.324800 L
>  Ag-Ag1+1         0    4.775500   -2.096100   -2.030400 L
>  Ag-Ag1+1         0   -8.790800    0.245600   -4.332000 L
>  Ag-Ag1+1         0   -6.663100    0.247000   -2.048200 L
>  Ag-Ag1+1         0   -6.586700    2.495200   -4.332400 L
>  Ag-Ag1+1         0   -4.342100    0.247100   -4.338900 L
>  Ag-Ag1+1         0   -4.351900    2.551200   -2.031400 L
>  Ag-Ag1+1         0   -2.048100    0.249100   -2.035400 L
>  Ag-Ag1+1         0   -2.046300    2.539300   -4.370800 L
>  Ag-Ag1+1         0    0.251700    0.228000   -4.337400 L
>  Ag-Ag1+1         0    0.263000    2.529000   -2.027400 L
>  Ag-Ag1+1         0    2.556800    0.214100   -2.026200 L
>  Ag-Ag1+1         0    2.542100    2.453200   -4.317700 L
>  Ag-Ag1+1         0    4.699900    0.168700   -4.320400 L
>  Ag-Ag1+1         0   -4.336300    4.683500   -4.323300 L
>  Ag-Ag1+1         0   -2.044700    4.757800   -2.034400 L
>  Ag-Ag1+1         0    0.255100    4.638700   -4.317600 L
>  Ag-Ag1+1         0   -6.594100   -6.589000    0.262000 L
>  Ag-Ag1+1         0   -4.351100   -8.786500    0.256300 L
>  Ag-Ag1+1         0   -4.359500   -6.596800    2.511400 L
>  Ag-Ag1+1         0   -2.042200   -6.674200    0.273000 L
>  Ag-Ag1+1         0    0.241900   -8.804900    0.246700 L
>  Ag-Ag1+1         0    0.248500   -6.609800    2.512300 L
>  Ag-Ag1+1         0    2.485000   -6.613300    0.267500 L
>  Ag-Ag1+1         0   -8.782400   -4.339800    0.260900 L
>  Ag-Ag1+1         0   -6.589800   -4.346100    2.510400 L
>  Ag-Ag1+1         0   -6.663200   -2.031300    0.271300 L
>  Ag-Ag1+1         0   -4.347100   -4.346300    0.266000 L
>  Ag-Ag1+1         0   -4.366600   -2.042200    2.571600 L
>  Ag-Ag1+1         0   -2.056000   -4.390400    2.571800 L
>  Ag-Ag1+1         0   -2.053200   -2.058400    0.280800 L
>  Ag-Ag1+1         0    0.241600   -4.365100    0.265000 L
>  Ag-Ag1+1         0    0.245000   -2.075300    2.586600 L
>  Ag-Ag1+1         0    2.492700   -4.367600    2.512500 L
>  Ag-Ag1+1         0    2.555800   -2.080000    0.289500 L
>  Ag-Ag1+1         0    4.687400   -4.370900    0.260200 L
>  Ag-Ag1+1         0   -8.799800    0.248400    0.241900 L
>  Ag-Ag1+1         0   -6.605500    0.251200    2.503800 L
>  Ag-Ag1+1         0   -6.599900    2.490900    0.252300 L
>  Ag-Ag1+1         0   -4.348400    0.245300    0.260600 L
>  Ag-Ag1+1         0   -4.354700    2.488200    2.502900 L
>  Ag-Ag1+1         0   -2.045900    0.262800    2.588500 L
>  Ag-Ag1+1         0   -2.049000    2.548900    0.287700 L
>  Ag-Ag1+1         0    4.696900    0.173900    0.272300 L
>  Ag-Ag1+1         0   -4.349200    4.684500    0.248300 L
>  Ag-Ag1+1         0    0.250100    4.660600    0.258900 L
>  Ag-Ag1+1         0   -4.349100   -4.341400    4.704900 L
>  Ag-Ag1+1         0   -2.059300   -2.058600    4.797300 L
>  Ag-Ag1+1         0    0.237700   -4.359100    4.710700 L
>  Ag-Ag1+1         0   -4.354600    0.242600    4.704100 L
>  Ag-Ag1+1         0    0.248800    0.227700    4.714700 L
>  C-C_R            0    6.093100    5.328100   -4.013200 H
>  C-C_3            0    4.617800    5.609600   -3.696500 H
>  C-C_3            0    4.484400    5.356000   -2.189500 H
>  O-O_R            0    6.533200    4.029900   -4.665900 H
>  Na-Na            0    5.928000    3.759200   -6.978600 H
>  O-O_R            0    7.110300    6.361700   -3.609400 H
>  O-O_3            0    5.391000    6.094600   -1.247900 H
>  H-H_             0    5.126600    7.171100   -1.279200 H
>  C-C_3            0    3.094400    5.374400   -1.607400 H
>  C-C_R            0    2.467800    6.741500   -1.644900 H
>  O-O_R            0    1.363100    6.987600   -2.614300 H
>  Na-Na            0    0.290500    9.115700   -2.607000 H
>  C-C_R            0    4.570000    3.901400   -1.916500 L H-H_     95
>  O-O_R            0    4.484300    2.996500   -3.127400 L
>  O-O_R            0    4.462000    3.500300   -0.454300 L
>  H-H_             0    3.929900    4.949800   -4.309500 H
>  H-H_             0    4.374300    6.700900   -3.910800 H
>  O-O_R            0    2.769500    7.704000   -0.538800 H
>  H-H_             0    3.213900    5.114700   -0.509100 H
>  H-H_             0    2.444700    4.617600   -2.146400 H
>=20
>  1 2 1.0 3 1.0 4 1.0 39 1.0 49 1.0 52 1.0 53 1.0 72 1.0 74 1.0 76 1.0 =
83
> 1.0 84 1.0
>  2 3 1.0 4 1.0 83 1.0 84 1.0 87 1.0 92 1.0
>  3 4 1.0 74 1.0 76 1.0 85 1.0 92 1.0
>  4 52 1.0 53 1.0 85 1.0 87 1.0 107 1.0
>  5 7 1.0 8 1.0 10 1.0 22 1.0 23 1.0 26 1.0 34 1.0
>  6 10 1.0 12 1.0 14 1.0 26 1.0 27 1.0 29 1.0 38 1.0
>  7 8 1.0 9 1.0 22 1.0 30 1.0 33 1.0 34 1.0
>  8 9 1.0 10 1.0 11 1.0
>  9 10 1.0 11 1.0 15 1.0 16 1.0 18 1.0 33 1.0 34 1.0 37 1.0 47 1.0
>  10 11 1.0 12 1.0 13 1.0 26 1.0 34 1.0 37 1.0 38 1.0
>  11 12 1.0 13 1.0 16 1.0 18 1.0 19 1.0
>  12 13 1.0 14 1.0
>  13 14 1.0 18 1.0 19 1.0 21 1.0 37 1.0 38 1.0 41 1.0 51 1.0
>  14 29 1.0 38 1.0 41 1.0 42 1.0
>  15 16 1.0 17 1.0 33 1.0 44 1.0 46 1.0 47 1.0
>  16 17 1.0 18 1.0
>  17 18 1.0 46 1.0 47 1.0 50 1.0 56 1.0
>  18 19 1.0 20 1.0 37 1.0 47 1.0 50 1.0 51 1.0
>  19 20 1.0 21 1.0
>  20 21 1.0 50 1.0 51 1.0 54 1.0 58 1.0
>  21 41 1.0 51 1.0 54 1.0 55 1.0
>  22 23 1.0 24 1.0 30 1.0 32 1.0 34 1.0
>  23 24 1.0 25 1.0 26 1.0
>  24 25 1.0 26 1.0 32 1.0 34 1.0 36 1.0 59 1.0 60 1.0 62 1.0 69 1.0
>  25 26 1.0 27 1.0 28 1.0 60 1.0 62 1.0 63 1.0
>  26 27 1.0 28 1.0 34 1.0 36 1.0 38 1.0
>  27 28 1.0 29 1.0
>  28 29 1.0 36 1.0 38 1.0 40 1.0 62 1.0 63 1.0 65 1.0 73 1.0
>  29 38 1.0 40 1.0 42 1.0
>  30 31 1.0 32 1.0 33 1.0
>  31 32 1.0 33 1.0 44 1.0 45 1.0 66 1.0 68 1.0 78 1.0
>  32 33 1.0 34 1.0 35 1.0 59 1.0 66 1.0 68 1.0 69 1.0
>  33 34 1.0 35 1.0 44 1.0 45 1.0 47 1.0
>  34 35 1.0 36 1.0 37 1.0
>  35 36 1.0 37 1.0 45 1.0 47 1.0 49 1.0 68 1.0 69 1.0 72 1.0 81 1.0
>  36 37 1.0 38 1.0 39 1.0 62 1.0 69 1.0 72 1.0 73 1.0
>  37 38 1.0 39 1.0 47 1.0 49 1.0 51 1.0
>  38 39 1.0 40 1.0 41 1.0
>  39 40 1.0 41 1.0 49 1.0 51 1.0 53 1.0 72 1.0 73 1.0 76 1.0
>  40 41 1.0 42 1.0 43 1.0 65 1.0 73 1.0 76 1.0 77 1.0
>  41 42 1.0 43 1.0 51 1.0 53 1.0 55 1.0
>  42 43 1.0
>  43 53 1.0 55 1.0 76 1.0 77 1.0 85 1.0
>  44 45 1.0 46 1.0
>  45 46 1.0 47 1.0 48 1.0 68 1.0 78 1.0 80 1.0 81 1.0
>  46 47 1.0 48 1.0 56 1.0
>  47 48 1.0 49 1.0 50 1.0
>  48 49 1.0 50 1.0 56 1.0 57 1.0 80 1.0 81 1.0 84 1.0 86 1.0
>  49 50 1.0 51 1.0 52 1.0 72 1.0 81 1.0 84 1.0
>  50 51 1.0 52 1.0 56 1.0 57 1.0 58 1.0
>  51 52 1.0 53 1.0 54 1.0
>  52 53 1.0 54 1.0 57 1.0 58 1.0 84 1.0 87 1.0
>  53 54 1.0 55 1.0 76 1.0 85 1.0
>  54 55 1.0 58 1.0 106 1.0
>  55
>  56 57 1.0
>  57 58 1.0 84 1.0 86 1.0 87 1.0
>  58
>  59 60 1.0 61 1.0 66 1.0 67 1.0 69 1.0
>  60 61 1.0 62 1.0
>  61 62 1.0 67 1.0 69 1.0 71 1.0 88 1.0
>  62 63 1.0 64 1.0 69 1.0 71 1.0 73 1.0
>  63 64 1.0 65 1.0
>  64 65 1.0 71 1.0 73 1.0 75 1.0 90 1.0
>  65 73 1.0 75 1.0 77 1.0
>  66 67 1.0 68 1.0
>  67 68 1.0 69 1.0 70 1.0 88 1.0
>  68 69 1.0 70 1.0 78 1.0 79 1.0 81 1.0
>  69 70 1.0 71 1.0 72 1.0
>  70 71 1.0 72 1.0 79 1.0 81 1.0 83 1.0 88 1.0 89 1.0 91 1.0
>  71 72 1.0 73 1.0 74 1.0 88 1.0 89 1.0 90 1.0
>  72 73 1.0 74 1.0 81 1.0 83 1.0
>  73 74 1.0 75 1.0 76 1.0
>  74 75 1.0 76 1.0 83 1.0 89 1.0 90 1.0 92 1.0
>  75 76 1.0 77 1.0 90 1.0
>  76 77 1.0 85 1.0
>  77
>  78 79 1.0 80 1.0
>  79 80 1.0 81 1.0 82 1.0 91 1.0
>  80 81 1.0 82 1.0 86 1.0
>  81 82 1.0 83 1.0 84 1.0
>  82 83 1.0 84 1.0 86 1.0 91 1.0
>  83 84 1.0 89 1.0 91 1.0 92 1.0
>  84 86 1.0 87 1.0
>  85
>  86
>  87
>  88 89 1.0
>  89 90 1.0 91 1.0 92 1.0
>  90
>  91
>  92
>  93 94 1.0 96 1.0 98 2.0
>  94 95 1.0 108 1.0 109 1.0
>  95 99 1.0 101 1.0 105 1.0
>  96 97 1.0
>  97
>  98
>  99 100 1.0
>  100
>  101 102 1.0 111 1.0 112 1.0
>  102 103 1.0 110 2.0
>  103 104 1.0
>  104
>  105 106 1.0 107 1.5
>  106
>  107
>  108
>  109
>  110
>  111
>  112
>=20
>=20
> Your help will be appreciated.
>=20
>=20
> Kind regards
>=20
> Nikiwe Mhlanga
>=20
> Scientist
>=20
> Mintek
>=20
> Randburg
>=20
> South Africa


--Apple-Mail=_4FC73584-5D27-49BE-BCCC-81D15969C671
Content-Transfer-Encoding: quoted-printable
Content-Type: text/html;
	charset=utf-8

<html><head><meta http-equiv=3D"Content-Type" content=3D"text/html; =
charset=3Dutf-8"></head><body style=3D"word-wrap: break-word; =
-webkit-nbsp-mode: space; line-break: after-white-space;" =
class=3D"">Hi&nbsp;Nikiwe Mhlanga,<div class=3D""><div class=3D""><br =
class=3D""></div><div class=3D""><br class=3D""></div><div class=3D"">The =
problem is not memory. &nbsp;When "Storage needed=E2=80=9D exceeds =
=E2=80=9Cavailable=E2=80=9D memory, then you would increase memory. You =
have enough memory, see below.</div><div class=3D""><br =
class=3D""></div><div class=3D"">Storage needed: &nbsp; &nbsp;337628 in =
NPA, &nbsp; &nbsp;412946 in NBO (5368643488 available)</div><div =
class=3D""><br class=3D""></div><div class=3D""><br class=3D""></div><div =
class=3D"">SCF is not the issue. If you try =
"scf=3Dxqc&nbsp;or&nbsp;scf=3Dqc=E2=80=9D that just changes your =
convergence criteria and you are not having a problem with convergence. =
If you find that Gaussian is quitting before it takes its first step, =
then you increase your SCF cycle (the default is 64).&nbsp;</div><div =
class=3D""><br class=3D""></div><div class=3D"">SCF=3Dmaxcycle=3D500 =
&nbsp;(or whatever number you choose). But like I said, that is not the =
issue.</div><div class=3D""><br class=3D""></div><div class=3D""><br =
class=3D""></div><div class=3D"">"Error in SR CORTBL=E2=80=9D determines =
number of sub-shells for core orbitals. So, I am guessing there is a =
mismatch in charge/orbitals in your script. I would recommend running a =
very simple geometry and neutral charge. If it runs, then you know the =
error is in your geometry, multiplicity or charge.</div><div =
class=3D""><br class=3D""></div><div class=3D"">Hope this =
helps.</div><div class=3D""><br class=3D""></div><div class=3D"">Happy =
computing,</div><div class=3D"">Uche</div><div class=3D""><br =
class=3D""></div><div class=3D""><br class=3D""></div><div class=3D""><br =
class=3D""></div><div class=3D"">&nbsp;</div><div class=3D""><br =
class=3D""><div class=3D"">
<div dir=3D"auto" style=3D"caret-color: rgb(0, 0, 0); color: rgb(0, 0, =
0); letter-spacing: normal; text-align: start; text-indent: 0px; =
text-transform: none; white-space: normal; word-spacing: 0px; =
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class=3D""><div dir=3D"auto" style=3D"text-align: start; text-indent: =
0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: =
after-white-space;" class=3D""><div dir=3D"auto" style=3D"text-align: =
start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: =
space; line-break: after-white-space;" class=3D""><div dir=3D"auto" =
style=3D"text-align: start; text-indent: 0px; word-wrap: break-word; =
-webkit-nbsp-mode: space; line-break: after-white-space;" class=3D""><div =
dir=3D"auto" style=3D"word-wrap: break-word; -webkit-nbsp-mode: space; =
line-break: after-white-space;" class=3D""><div style=3D"caret-color: =
rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; =
text-transform: none; white-space: normal; word-spacing: 0px; =
text-decoration: none; -webkit-text-stroke-width: 0px; margin: 0px; =
font-stretch: normal; font-size: 18px; line-height: normal; font-family: =
Arial;" class=3D"">---</div><div style=3D"caret-color: rgb(0, 0, 0); =
color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; =
white-space: normal; word-spacing: 0px; text-decoration: none; =
-webkit-text-stroke-width: 0px; margin: 0px; font-stretch: normal; =
font-size: 18px; line-height: normal; font-family: Arial;" =
class=3D"">Uchenna A. Anene</div><div style=3D"caret-color: rgb(0, 0, =
0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; =
white-space: normal; word-spacing: 0px; text-decoration: none; =
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font-variant-caps: normal; font-weight: normal; text-align: start; =
text-indent: 0px; margin: 0px; font-stretch: normal; font-size: 18px; =
line-height: normal; font-family: Arial; -webkit-text-stroke-color: =
rgb(0, 0, 0);" class=3D""><span style=3D"font-size: 12px; =
-webkit-text-stroke-width: initial; -webkit-font-kerning: none;" =
class=3D"">Ph.D. Student,&nbsp;</span><span style=3D"font-size: 12px; =
-webkit-text-stroke-width: initial;" class=3D"">Chemical Engineering =
&nbsp;</span></div><div style=3D"caret-color: rgb(0, 0, 0); color: =
rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: =
normal; word-spacing: 0px; text-decoration: none; =
-webkit-text-stroke-width: initial; font-size: 12px; font-style: normal; =
font-variant-caps: normal; font-weight: normal; text-align: start; =
text-indent: 0px; margin: 0px; font-stretch: normal; line-height: =
normal; font-family: &quot;Apple Symbols&quot;; =
-webkit-text-stroke-color: rgb(0, 0, 0);" class=3D""><span =
style=3D"-webkit-text-stroke-width: initial;" class=3D"">University of =
Connecticut</span></div><div style=3D"caret-color: rgb(0, 0, 0); color: =
rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: =
normal; word-spacing: 0px; text-decoration: none; =
-webkit-text-stroke-width: initial; font-size: 12px; font-style: normal; =
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text-indent: 0px; margin: 0px; font-stretch: normal; line-height: =
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-webkit-text-stroke-color: rgb(0, 0, 0);" class=3D""><span =
style=3D"-webkit-font-kerning: none;" class=3D"">Innovation Partnership =
Building&nbsp;</span></div><div style=3D"caret-color: rgb(0, 0, 0); =
color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; =
white-space: normal; word-spacing: 0px; text-decoration: none; =
-webkit-text-stroke-width: initial; font-size: 12px; font-style: normal; =
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-webkit-text-stroke-color: rgb(0, 0, 0);" class=3D""><span =
style=3D"-webkit-font-kerning: none;" class=3D"">159 Discovery =
Drive</span></div><div style=3D"caret-color: rgb(0, 0, 0); color: rgb(0, =
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normal; word-spacing: 0px; text-decoration: none; =
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-webkit-text-stroke-color: rgb(0, 0, 0);" class=3D""><span =
style=3D"-webkit-font-kerning: none;" class=3D"">Storrs, CT =
06269</span></div><div style=3D"caret-color: rgb(0, 0, 0); color: rgb(0, =
0, 0); letter-spacing: normal; text-transform: none; white-space: =
normal; word-spacing: 0px; text-decoration: none; =
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normal;" class=3D""><font face=3D"Apple Symbols" class=3D""><a =
href=3D"http://www.linkedin.com/in/uche-anene" =
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div><div style=3D"text-align: start; text-indent: 0px; margin: 0px; =
font-stretch: normal; line-height: normal;" class=3D""><font face=3D"Apple=
 Symbols" class=3D""><br class=3D""></font></div><div =
style=3D"caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: =
normal; text-transform: none; white-space: normal; word-spacing: 0px; =
text-decoration: none; -webkit-text-stroke-width: 0px; font-family: =
Helvetica; font-size: 12px; font-style: normal; font-variant-caps: =
normal; font-weight: normal; text-align: start; text-indent: 0px;" =
class=3D""><br class=3D""></div><br =
class=3D"Apple-interchange-newline"></div></div><br =
class=3D"Apple-interchange-newline"></div><br =
class=3D"Apple-interchange-newline"></div><div style=3D"margin: 0px; =
font-stretch: normal; font-size: 18px; line-height: normal; font-family: =
Arial;" class=3D""><br class=3D""></div><div style=3D"caret-color: =
rgb(34, 34, 34); color: rgb(34, 34, 34); font-family: Arial, Helvetica, =
sans-serif; margin: 0px; font-stretch: normal; line-height: normal;" =
class=3D""><font color=3D"#0000ee" face=3D"Apple Symbols" =
class=3D""></font></div></div><br class=3D"Apple-interchange-newline"><br =
class=3D"Apple-interchange-newline">
</div>
<div><br class=3D""><blockquote type=3D"cite" class=3D""><div =
class=3D"">On Jan 23, 2020, at 12:39 PM, Abrash, Samuel sabrash**<a =
href=3D"http://richmond.edu" class=3D"">richmond.edu</a> &lt;<a =
href=3D"mailto:owner-chemistry:+:ccl.net" =
class=3D"">owner-chemistry:+:ccl.net</a>&gt; wrote:</div><br =
class=3D"Apple-interchange-newline"><div class=3D""><div =
class=3D"WordSection1" style=3D"page: WordSection1; caret-color: rgb(0, =
0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; =
font-variant-caps: normal; font-weight: normal; letter-spacing: normal; =
text-align: start; text-indent: 0px; text-transform: none; white-space: =
normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; =
text-decoration: none;"><div style=3D"margin: 0in 0in 0.0001pt; =
font-size: 11pt; font-family: Calibri, sans-serif;" class=3D""><span =
style=3D"font-family: &quot;Times New Roman&quot;, serif;" class=3D"">Use =
%mem to increase the allocated memory for the job.&nbsp; The user manual =
gives you a nice way to calculated what you need from the error =
message.<o:p class=3D""></o:p></span></div><div style=3D"margin: 0in 0in =
0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" =
class=3D""><span style=3D"font-family: &quot;Times New Roman&quot;, =
serif;" class=3D""><o:p class=3D"">&nbsp;</o:p></span></div><div =
style=3D"margin: 0in 0in 0.0001pt; font-size: 11pt; font-family: =
Calibri, sans-serif;" class=3D""><span style=3D"font-family: &quot;Times =
New Roman&quot;, serif;" class=3D""><o:p =
class=3D"">&nbsp;</o:p></span></div><div style=3D"margin: 0in 0in =
0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" =
class=3D""><span style=3D"font-family: &quot;Times New Roman&quot;, =
serif;" class=3D"">Samuel A. Abrash<o:p class=3D""></o:p></span></div><div=
 style=3D"margin: 0in 0in 0.0001pt; font-size: 11pt; font-family: =
Calibri, sans-serif;" class=3D""><span style=3D"font-family: &quot;Times =
New Roman&quot;, serif;" class=3D"">Associate Professor, Department of =
Chemistry<o:p class=3D""></o:p></span></div><div style=3D"margin: 0in =
0in 0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" =
class=3D""><span style=3D"font-family: &quot;Times New Roman&quot;, =
serif;" class=3D"">University of Richmond<o:p =
class=3D""></o:p></span></div><div style=3D"margin: 0in 0in 0.0001pt; =
font-size: 11pt; font-family: Calibri, sans-serif;" class=3D""><span =
style=3D"font-family: &quot;Times New Roman&quot;, serif;" class=3D""><a =
href=3D"mailto:sabrash:+:richmond.edu" style=3D"color: purple; =
text-decoration: underline;" class=3D"">sabrash:+:richmond.edu</a><o:p =
class=3D""></o:p></span></div><div style=3D"margin: 0in 0in 0.0001pt; =
font-size: 11pt; font-family: Calibri, sans-serif;" class=3D""><span =
style=3D"font-family: &quot;Times New Roman&quot;, serif;" =
class=3D"">Cell: (804) 363-2597<o:p class=3D""></o:p></span></div><div =
style=3D"margin: 0in 0in 0.0001pt; font-size: 11pt; font-family: =
Calibri, sans-serif;" class=3D""><span style=3D"font-family: &quot;Times =
New Roman&quot;, serif;" class=3D""><a =
href=3D"http://www.richmond.edu/~sabrash" style=3D"color: purple; =
text-decoration: underline;" class=3D"">www.richmond.edu/~sabrash</a><o:p =
class=3D""></o:p></span></div><div style=3D"margin: 0in 0in 0.0001pt; =
font-size: 11pt; font-family: Calibri, sans-serif;" class=3D""><span =
style=3D"font-family: &quot;Times New Roman&quot;, serif;" =
class=3D"">=E2=80=9CLet no one be discouraged by the belief there is =
nothing one person can do against the enormous array of the world's =
ills, misery, ignorance, and violence. Few will have the greatness to =
bend history, but each of us can work to change a small portion of =
events. And in the total of all those acts will be written the history =
of a generation.=E2=80=9D =E2=80=95<span =
class=3D"Apple-converted-space">&nbsp;</span><a =
href=3D"http://www.goodreads.com/author/show/98221.Robert_F_Kennedy" =
style=3D"color: purple; text-decoration: underline;" class=3D""><span =
style=3D"color: windowtext; text-decoration: none;" class=3D"">Robert F. =
Kennedy</span></a><o:p class=3D""></o:p></span></div><div style=3D"margin:=
 0in 0in 0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" =
class=3D""><span style=3D"font-family: &quot;Times New Roman&quot;, =
serif;" class=3D""><br class=3D""><br class=3D""><o:p =
class=3D""></o:p></span></div><div style=3D"margin: 0in 0in 0.0001pt; =
font-size: 11pt; font-family: Calibri, sans-serif;" class=3D""><span =
style=3D"font-family: &quot;Times New Roman&quot;, serif;" class=3D""><o:p=
 class=3D"">&nbsp;</o:p></span></div><div style=3D"margin: 0in 0in =
0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" =
class=3D""><b class=3D"">From:</b><span =
class=3D"Apple-converted-space">&nbsp;</span><a =
href=3D"mailto:owner-chemistry+sabrash=3D=3Drichmond.edu:+:ccl.net" =
style=3D"color: purple; text-decoration: underline;" =
class=3D"">owner-chemistry+sabrash=3D=3Drichmond.edu:+:ccl.net</a><span =
class=3D"Apple-converted-space">&nbsp;</span>&lt;<a =
href=3D"mailto:owner-chemistry+sabrash=3D=3Drichmond.edu:+:ccl.net" =
style=3D"color: purple; text-decoration: underline;" =
class=3D"">owner-chemistry+sabrash=3D=3Drichmond.edu:+:ccl.net</a>&gt;<span =
class=3D"Apple-converted-space">&nbsp;</span><b class=3D"">On Behalf =
Of<span class=3D"Apple-converted-space">&nbsp;</span></b>thandokuhle =
ntombela ntombelathandokuhle^<a href=3D"http://gmail.com/" style=3D"color:=
 purple; text-decoration: underline;" class=3D"">gmail.com</a><br =
class=3D""><b class=3D"">Sent:</b><span =
class=3D"Apple-converted-space">&nbsp;</span>Thursday, January 23, 2020 =
8:17 PM<br class=3D""><b class=3D"">To:</b><span =
class=3D"Apple-converted-space">&nbsp;</span>Abrash, Samuel &lt;<a =
href=3D"mailto:sabrash:+:richmond.edu" style=3D"color: purple; =
text-decoration: underline;" class=3D"">sabrash:+:richmond.edu</a>&gt;<br =
class=3D""><b class=3D"">Subject:</b><span =
class=3D"Apple-converted-space">&nbsp;</span>CCL:G: molecular orbitals' =
calculation failure<o:p class=3D""></o:p></div><div style=3D"margin: 0in =
0in 0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" =
class=3D""><o:p class=3D"">&nbsp;</o:p></div><div class=3D""><div =
style=3D"margin: 0in 0in 0.0001pt; font-size: 11pt; font-family: =
Calibri, sans-serif;" class=3D"">Dear Nikiwe,<o:p =
class=3D""></o:p></div><div class=3D""><div style=3D"margin: 0in 0in =
0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" =
class=3D""><o:p class=3D"">&nbsp;</o:p></div></div><div class=3D""><div =
style=3D"margin: 0in 0in 0.0001pt; font-size: 11pt; font-family: =
Calibri, sans-serif;" class=3D"">Did you try to use ''<b =
class=3D"">scf=3Dxqc</b>&nbsp;or<span =
class=3D"Apple-converted-space">&nbsp;</span><b =
class=3D"">scf=3Dqc''&nbsp;</b>on your input file? I just observed that =
you put "scf".<o:p class=3D""></o:p></div></div><div class=3D""><div =
style=3D"margin: 0in 0in 0.0001pt; font-size: 11pt; font-family: =
Calibri, sans-serif;" class=3D""><o:p =
class=3D"">&nbsp;</o:p></div></div><div class=3D""><div style=3D"margin: =
0in 0in 0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" =
class=3D"">Kind regards<br clear=3D"all" class=3D""><o:p =
class=3D""></o:p></div><div class=3D""><div class=3D""><div =
class=3D""><div class=3D""><div class=3D""><div class=3D""><div =
class=3D""><div class=3D""><div class=3D""><div class=3D""><div =
class=3D""><p class=3D""><b class=3D""><span style=3D"font-size: 10pt; =
font-family: &quot;Century Gothic&quot;, sans-serif; color: rgb(127, =
127, 127);" class=3D"">Thandokuhle Ntombela (216073335)</span></b><span =
style=3D"font-size: 9.5pt;" class=3D""><o:p class=3D""></o:p></span></p><p=
 class=3D""><b class=3D""><span style=3D"font-size: 10pt; font-family: =
&quot;Century Gothic&quot;, sans-serif; color: rgb(127, 127, 127);" =
class=3D"">Ph.D candidate</span></b><span style=3D"font-size: 9.5pt;" =
class=3D""><o:p class=3D""></o:p></span></p><p class=3D""><b =
class=3D""><span style=3D"font-size: 10pt; font-family: &quot;Century =
Gothic&quot;, sans-serif; color: rgb(127, 127, 127);" =
class=3D"">Discipline of Pharmaceutical Sciences</span></b><span =
style=3D"font-size: 9.5pt;" class=3D""><o:p class=3D""></o:p></span></p><p=
 class=3D""><b class=3D""><span style=3D"font-size: 10pt; font-family: =
&quot;Century Gothic&quot;, sans-serif; color: rgb(127, 127, 127);" =
class=3D"">Catalysis and Peptide Research Unit.&nbsp;</span></b><span =
style=3D"font-size: 10pt; font-family: &quot;Century Gothic&quot;, =
sans-serif; color: rgb(68, 114, 196);" class=3D""><a =
href=3D"http://cpru.ukzn.ac.za/" target=3D"_blank" style=3D"color: =
purple; text-decoration: underline;" class=3D""><span style=3D"color: =
rgb(68, 114, 196);" =
class=3D"">http://cpru.ukzn.ac.za</span></a></span><span =
style=3D"font-size: 9.5pt;" class=3D""><o:p class=3D""></o:p></span></p><p=
 class=3D""><b class=3D""><span style=3D"font-size: 10pt; font-family: =
&quot;Century Gothic&quot;, sans-serif; color: rgb(127, 127, 127);" =
class=3D"">School of Health Sciences|College of Health =
Sciences&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;<br =
class=3D"">T</span></b><span style=3D"font-size: 10pt; font-family: =
&quot;Century Gothic&quot;, sans-serif; color: rgb(127, 127, 127);" =
class=3D"">:<a href=3D"tel:+27%2031%20260%201799" target=3D"_blank" =
style=3D"color: purple; text-decoration: underline;" class=3D""><span =
style=3D"color: rgb(17, 85, 204);" =
class=3D"">+27312601799</span></a>;&nbsp;&nbsp;<b =
class=3D"">E</b>:&nbsp;</span><span style=3D"font-size: 10pt; =
font-family: &quot;Century Gothic&quot;, sans-serif; color: rgb(68, 114, =
196);" class=3D""><a href=3D"mailto:216073335-#-stu.ukzn.ac.za" =
target=3D"_blank" style=3D"color: purple; text-decoration: underline;" =
class=3D""><span style=3D"color: rgb(68, 114, 196);" =
class=3D"">216073335-#-stu.ukzn.ac.za</span></a></span><span =
style=3D"font-size: 10pt; font-family: &quot;Century Gothic&quot;, =
sans-serif; color: rgb(127, 127, 127);" class=3D""><br class=3D""><b =
class=3D"">A</b>: 6th&nbsp;Floor E Block,&nbsp;Room =
E1-06-016&nbsp;Westville Campus, University Road, Durban.</span><span =
style=3D"font-size: 9.5pt;" class=3D""><o:p =
class=3D""></o:p></span></p></div></div></div></div></div></div></div></di=
v></div></div></div><div style=3D"margin: 0in 0in 0.0001pt; font-size: =
11pt; font-family: Calibri, sans-serif;" class=3D""><o:p =
class=3D"">&nbsp;</o:p></div></div></div><div style=3D"margin: 0in 0in =
0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" =
class=3D""><o:p class=3D"">&nbsp;</o:p></div><div class=3D""><div =
class=3D""><div style=3D"margin: 0in 0in 0.0001pt; font-size: 11pt; =
font-family: Calibri, sans-serif;" class=3D"">On Wed, Jan 22, 2020 at =
9:45 PM Nikiwe Mhlanga mhlanga.nikiwe^<a href=3D"http://gmail.com/" =
style=3D"color: purple; text-decoration: underline;" =
class=3D"">gmail.com</a><span =
class=3D"Apple-converted-space">&nbsp;</span>&lt;<a =
href=3D"mailto:owner-chemistry-#-ccl.net" style=3D"color: purple; =
text-decoration: underline;" class=3D"">owner-chemistry-#-ccl.net</a>&gt; =
wrote:<o:p class=3D""></o:p></div></div><blockquote style=3D"border-style:=
 none none none solid; border-left-width: 1pt; border-left-color: =
rgb(204, 204, 204); padding: 0in 0in 0in 6pt; margin-left: 4.8pt; =
margin-right: 0in;" class=3D""><div class=3D""><div style=3D"margin: 0in =
0in 0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif;" =
class=3D"">Dear CCL subscribers,<br class=3D""><br class=3D"">We are =
using Gaussian to calculate vibrational frequencies for our<br =
class=3D"">Agcitrate systems.&nbsp; Using the ONIOM approach the system =
is treated at QM<br class=3D"">and MM level.&nbsp; We are also =
interested in the molecular orbitals of this<br class=3D"">system and we =
seem to be struggling as it keeps complaining of space if we<br =
class=3D"">use either pop=3Dnba, save, full or pop=3Dnbo,savenbo, =
full.&nbsp; We have increased<br class=3D"">the memory but the error is =
still persisting.<br class=3D"">The error<br class=3D""><br =
class=3D"">&nbsp;Leave Link&nbsp; 601 at Wed Jan 22 14:33:43 2020, =
MaxMem=3D&nbsp; 5368709120 cpu:<br class=3D"">&nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; 0.8 elap:&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp;0.8<br class=3D"">&nbsp;(Enter =
/apps/chpc/chem/gaussian16/B01/g16/l607.exe)<br =
class=3D"">&nbsp;******************************Gaussian NBO Version<br =
class=3D"">3.1******************************<br class=3D"">&nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;N A T U R A L&nbsp; &nbsp;A T O M I =
C&nbsp; &nbsp;O R B I T A L&nbsp; &nbsp;A N D<br class=3D"">&nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; N A T U R A L&nbsp; &nbsp;B O N D&nbsp; =
&nbsp;O R B I T A L&nbsp; &nbsp;A N A L Y S I S<br =
class=3D"">&nbsp;******************************Gaussian NBO Version<br =
class=3D"">3.1******************************<br class=3D"">&nbsp; &nbsp; =
&nbsp; &nbsp;/RESON&nbsp; / : Allow strongly delocalized NBO set<br =
class=3D""><br class=3D"">&nbsp;Analyzing the SCF density<br =
class=3D""><br class=3D"">&nbsp;Job title: Ag92-citrate<br class=3D""><br =
class=3D"">&nbsp;Storage needed:&nbsp; &nbsp; 337628 in NPA,&nbsp; =
&nbsp; 412946 in NBO (5368643488 available)<br class=3D"">&nbsp;Error in =
SR CORTBL<br class=3D"">&nbsp;Error termination via Lnk1e in =
/apps/chpc/chem/gaussian16/B01/g16/l607.exe<br class=3D"">at Wed Jan 22 =
14:33:55 2020.<br class=3D"">&nbsp;Job cpu time:&nbsp; &nbsp; &nbsp; =
&nbsp;0 days&nbsp; 0 hours&nbsp; 0 minutes 16.9 seconds.<br =
class=3D"">&nbsp;Elapsed time:&nbsp; &nbsp; &nbsp; &nbsp;0 days&nbsp; 0 =
hours&nbsp; 5 minutes 11.1 seconds.<br class=3D"">&nbsp;File lengths =
(MBytes):&nbsp; RWF=3D&nbsp; &nbsp; &nbsp;45 Int=3D&nbsp; &nbsp; &nbsp; =
0 D2E=3D&nbsp; &nbsp; &nbsp; 0 Chk=3D&nbsp; &nbsp; &nbsp; 6<br =
class=3D"">Scr=3D&nbsp; &nbsp; &nbsp; 1<br class=3D""><br class=3D""><br =
class=3D"">Input file<br class=3D""><br class=3D""><br =
class=3D"">%chk=3DAg92Citr.chk<br class=3D"">%mem=3D40GB<br =
class=3D"">%lindaworkers=3D<a href=3D"http://cnode1149.cm/" =
target=3D"_blank" style=3D"color: purple; text-decoration: underline;" =
class=3D"">cnode1149.cm</a>.cluster,cnode1150.cm.cluster<br class=3D"">#p =
opt freq oniom(b3lyp/6-311+g(d,p):uff) pop=3D(nbo,savenbo,full)<br =
class=3D"">geom=3Dconnectivity scf<br class=3D""><br =
class=3D"">Ag92-citrate<br class=3D""><br class=3D"">-1 1 0 1 0 1<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 0.247700&nbsp; &nbsp; 0.226900&nbsp; &nbsp; 0.271900 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 0.253000&nbsp; &nbsp; 2.471900&nbsp; &nbsp; 2.510700 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 2.490200&nbsp; &nbsp; 0.215800&nbsp; &nbsp; 2.521000 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 2.533200&nbsp; &nbsp; 2.462900&nbsp; &nbsp; 0.271600 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-4.362500&nbsp; &nbsp;-6.602700&nbsp; &nbsp;-6.595200 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 0.250100&nbsp; &nbsp;-6.600200&nbsp; &nbsp;-6.585700 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-6.600300&nbsp; &nbsp;-4.351100&nbsp; &nbsp;-6.590200 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-4.354000&nbsp; &nbsp;-4.342700&nbsp; &nbsp;-8.778900 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-4.363500&nbsp; &nbsp;-2.042800&nbsp; &nbsp;-6.645500 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-2.053500&nbsp; &nbsp;-4.380400&nbsp; &nbsp;-6.648600 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-2.056500&nbsp; &nbsp;-2.053200&nbsp; &nbsp;-8.882200 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 0.246200&nbsp; &nbsp;-4.352800&nbsp; &nbsp;-8.784900 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 0.249100&nbsp; &nbsp;-2.073400&nbsp; &nbsp;-6.660200 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 2.502500&nbsp; &nbsp;-4.365100&nbsp; &nbsp;-6.586600 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-6.594500&nbsp; &nbsp; 0.250200&nbsp; &nbsp;-6.579600 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-4.346600&nbsp; &nbsp; 0.248500&nbsp; &nbsp;-8.778400 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-4.350900&nbsp; &nbsp; 2.495000&nbsp; &nbsp;-6.583100 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-2.030800&nbsp; &nbsp; 0.250600&nbsp; &nbsp;-6.659600 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 0.258300&nbsp; &nbsp; 0.231100&nbsp; &nbsp;-8.781300 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 0.271400&nbsp; &nbsp; 2.473900&nbsp; &nbsp;-6.579100 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 2.503200&nbsp; &nbsp; 0.208900&nbsp; &nbsp;-6.581700 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-6.602200&nbsp; &nbsp;-6.598100&nbsp; &nbsp;-4.340300 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-4.353600&nbsp; &nbsp;-8.783200&nbsp; &nbsp;-4.336200 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-4.368300&nbsp; &nbsp;-6.650000&nbsp; &nbsp;-2.033900 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-2.062100&nbsp; &nbsp;-8.890400&nbsp; &nbsp;-2.042900 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-2.053900&nbsp; &nbsp;-6.656400&nbsp; &nbsp;-4.365000 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 0.240700&nbsp; &nbsp;-8.794900&nbsp; &nbsp;-4.339700 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 0.244600&nbsp; &nbsp;-6.680500&nbsp; &nbsp;-2.046300 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 2.503200&nbsp; &nbsp;-6.603100&nbsp; &nbsp;-4.339800 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-8.784200&nbsp; &nbsp;-4.347500&nbsp; &nbsp;-4.331700 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-8.885500&nbsp; &nbsp;-2.056800&nbsp; &nbsp;-2.037100 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-6.648600&nbsp; &nbsp;-4.365000&nbsp; &nbsp;-2.033700 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-6.650400&nbsp; &nbsp;-2.047400&nbsp; &nbsp;-4.363800 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-4.353400&nbsp; &nbsp;-4.351900&nbsp; &nbsp;-4.343100 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-4.359300&nbsp; &nbsp;-2.053700&nbsp; &nbsp;-2.039300 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-2.054600&nbsp; &nbsp;-4.368600&nbsp; &nbsp;-2.038900 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-2.051600&nbsp; &nbsp;-2.059400&nbsp; &nbsp;-4.351700 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 0.245300&nbsp; &nbsp;-4.362500&nbsp; &nbsp;-4.337700 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 0.252600&nbsp; &nbsp;-2.069100&nbsp; &nbsp;-2.032100 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 2.545000&nbsp; &nbsp;-4.386600&nbsp; &nbsp;-2.024100 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 2.541700&nbsp; &nbsp;-2.082700&nbsp; &nbsp;-4.357500 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 4.689700&nbsp; &nbsp;-4.360600&nbsp; &nbsp;-4.324800 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 4.775500&nbsp; &nbsp;-2.096100&nbsp; &nbsp;-2.030400 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-8.790800&nbsp; &nbsp; 0.245600&nbsp; &nbsp;-4.332000 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-6.663100&nbsp; &nbsp; 0.247000&nbsp; &nbsp;-2.048200 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-6.586700&nbsp; &nbsp; 2.495200&nbsp; &nbsp;-4.332400 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-4.342100&nbsp; &nbsp; 0.247100&nbsp; &nbsp;-4.338900 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-4.351900&nbsp; &nbsp; 2.551200&nbsp; &nbsp;-2.031400 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-2.048100&nbsp; &nbsp; 0.249100&nbsp; &nbsp;-2.035400 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-2.046300&nbsp; &nbsp; 2.539300&nbsp; &nbsp;-4.370800 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 0.251700&nbsp; &nbsp; 0.228000&nbsp; &nbsp;-4.337400 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 0.263000&nbsp; &nbsp; 2.529000&nbsp; &nbsp;-2.027400 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 2.556800&nbsp; &nbsp; 0.214100&nbsp; &nbsp;-2.026200 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 2.542100&nbsp; &nbsp; 2.453200&nbsp; &nbsp;-4.317700 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 4.699900&nbsp; &nbsp; 0.168700&nbsp; &nbsp;-4.320400 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-4.336300&nbsp; &nbsp; 4.683500&nbsp; &nbsp;-4.323300 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-2.044700&nbsp; &nbsp; 4.757800&nbsp; &nbsp;-2.034400 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 0.255100&nbsp; &nbsp; 4.638700&nbsp; &nbsp;-4.317600 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-6.594100&nbsp; &nbsp;-6.589000&nbsp; &nbsp; 0.262000 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-4.351100&nbsp; &nbsp;-8.786500&nbsp; &nbsp; 0.256300 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-4.359500&nbsp; &nbsp;-6.596800&nbsp; &nbsp; 2.511400 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-2.042200&nbsp; &nbsp;-6.674200&nbsp; &nbsp; 0.273000 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 0.241900&nbsp; &nbsp;-8.804900&nbsp; &nbsp; 0.246700 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 0.248500&nbsp; &nbsp;-6.609800&nbsp; &nbsp; 2.512300 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 2.485000&nbsp; &nbsp;-6.613300&nbsp; &nbsp; 0.267500 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-8.782400&nbsp; &nbsp;-4.339800&nbsp; &nbsp; 0.260900 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-6.589800&nbsp; &nbsp;-4.346100&nbsp; &nbsp; 2.510400 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-6.663200&nbsp; &nbsp;-2.031300&nbsp; &nbsp; 0.271300 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-4.347100&nbsp; &nbsp;-4.346300&nbsp; &nbsp; 0.266000 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-4.366600&nbsp; &nbsp;-2.042200&nbsp; &nbsp; 2.571600 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-2.056000&nbsp; &nbsp;-4.390400&nbsp; &nbsp; 2.571800 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-2.053200&nbsp; &nbsp;-2.058400&nbsp; &nbsp; 0.280800 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 0.241600&nbsp; &nbsp;-4.365100&nbsp; &nbsp; 0.265000 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 0.245000&nbsp; &nbsp;-2.075300&nbsp; &nbsp; 2.586600 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 2.492700&nbsp; &nbsp;-4.367600&nbsp; &nbsp; 2.512500 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 2.555800&nbsp; &nbsp;-2.080000&nbsp; &nbsp; 0.289500 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 4.687400&nbsp; &nbsp;-4.370900&nbsp; &nbsp; 0.260200 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-8.799800&nbsp; &nbsp; 0.248400&nbsp; &nbsp; 0.241900 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-6.605500&nbsp; &nbsp; 0.251200&nbsp; &nbsp; 2.503800 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-6.599900&nbsp; &nbsp; 2.490900&nbsp; &nbsp; 0.252300 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-4.348400&nbsp; &nbsp; 0.245300&nbsp; &nbsp; 0.260600 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-4.354700&nbsp; &nbsp; 2.488200&nbsp; &nbsp; 2.502900 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-2.045900&nbsp; &nbsp; 0.262800&nbsp; &nbsp; 2.588500 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-2.049000&nbsp; &nbsp; 2.548900&nbsp; &nbsp; 0.287700 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 4.696900&nbsp; &nbsp; 0.173900&nbsp; &nbsp; 0.272300 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-4.349200&nbsp; &nbsp; 4.684500&nbsp; &nbsp; 0.248300 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 0.250100&nbsp; &nbsp; 4.660600&nbsp; &nbsp; 0.258900 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-4.349100&nbsp; &nbsp;-4.341400&nbsp; &nbsp; 4.704900 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-2.059300&nbsp; &nbsp;-2.058600&nbsp; &nbsp; 4.797300 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 0.237700&nbsp; &nbsp;-4.359100&nbsp; &nbsp; 4.710700 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp;-4.354600&nbsp; &nbsp; 0.242600&nbsp; &nbsp; 4.704100 L<br =
class=3D"">&nbsp;Ag-Ag1+1&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0&nbsp; =
&nbsp; 0.248800&nbsp; &nbsp; 0.227700&nbsp; &nbsp; 4.714700 L<br =
class=3D"">&nbsp;C-C_R&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0&nbsp; =
&nbsp; 6.093100&nbsp; &nbsp; 5.328100&nbsp; &nbsp;-4.013200 H<br =
class=3D"">&nbsp;C-C_3&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0&nbsp; =
&nbsp; 4.617800&nbsp; &nbsp; 5.609600&nbsp; &nbsp;-3.696500 H<br =
class=3D"">&nbsp;C-C_3&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0&nbsp; =
&nbsp; 4.484400&nbsp; &nbsp; 5.356000&nbsp; &nbsp;-2.189500 H<br =
class=3D"">&nbsp;O-O_R&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0&nbsp; =
&nbsp; 6.533200&nbsp; &nbsp; 4.029900&nbsp; &nbsp;-4.665900 H<br =
class=3D"">&nbsp;Na-Na&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0&nbsp; =
&nbsp; 5.928000&nbsp; &nbsp; 3.759200&nbsp; &nbsp;-6.978600 H<br =
class=3D"">&nbsp;O-O_R&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0&nbsp; =
&nbsp; 7.110300&nbsp; &nbsp; 6.361700&nbsp; &nbsp;-3.609400 H<br =
class=3D"">&nbsp;O-O_3&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0&nbsp; =
&nbsp; 5.391000&nbsp; &nbsp; 6.094600&nbsp; &nbsp;-1.247900 H<br =
class=3D"">&nbsp;H-H_&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp;0&nbsp; &nbsp; 5.126600&nbsp; &nbsp; 7.171100&nbsp; =
&nbsp;-1.279200 H<br class=3D"">&nbsp;C-C_3&nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; 0&nbsp; &nbsp; 3.094400&nbsp; &nbsp; 5.374400&nbsp; =
&nbsp;-1.607400 H<br class=3D"">&nbsp;C-C_R&nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; 0&nbsp; &nbsp; 2.467800&nbsp; &nbsp; 6.741500&nbsp; =
&nbsp;-1.644900 H<br class=3D"">&nbsp;O-O_R&nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; 0&nbsp; &nbsp; 1.363100&nbsp; &nbsp; 6.987600&nbsp; =
&nbsp;-2.614300 H<br class=3D"">&nbsp;Na-Na&nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; 0&nbsp; &nbsp; 0.290500&nbsp; &nbsp; 9.115700&nbsp; =
&nbsp;-2.607000 H<br class=3D"">&nbsp;C-C_R&nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; 0&nbsp; &nbsp; 4.570000&nbsp; &nbsp; 3.901400&nbsp; =
&nbsp;-1.916500 L H-H_&nbsp; &nbsp; &nbsp;95<br =
class=3D"">&nbsp;O-O_R&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0&nbsp; =
&nbsp; 4.484300&nbsp; &nbsp; 2.996500&nbsp; &nbsp;-3.127400 L<br =
class=3D"">&nbsp;O-O_R&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0&nbsp; =
&nbsp; 4.462000&nbsp; &nbsp; 3.500300&nbsp; &nbsp;-0.454300 L<br =
class=3D"">&nbsp;H-H_&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp;0&nbsp; &nbsp; 3.929900&nbsp; &nbsp; 4.949800&nbsp; =
&nbsp;-4.309500 H<br class=3D"">&nbsp;H-H_&nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp;0&nbsp; &nbsp; 4.374300&nbsp; &nbsp; 6.700900&nbsp; =
&nbsp;-3.910800 H<br class=3D"">&nbsp;O-O_R&nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; 0&nbsp; &nbsp; 2.769500&nbsp; &nbsp; 7.704000&nbsp; =
&nbsp;-0.538800 H<br class=3D"">&nbsp;H-H_&nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp;0&nbsp; &nbsp; 3.213900&nbsp; &nbsp; 5.114700&nbsp; =
&nbsp;-0.509100 H<br class=3D"">&nbsp;H-H_&nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp;0&nbsp; &nbsp; 2.444700&nbsp; &nbsp; 4.617600&nbsp; =
&nbsp;-2.146400 H<br class=3D""><br class=3D"">&nbsp;1 2 1.0 3 1.0 4 1.0 =
39 1.0 49 1.0 52 1.0 53 1.0 72 1.0 74 1.0 76 1.0 83<br class=3D"">1.0 84 =
1.0<br class=3D"">&nbsp;2 3 1.0 4 1.0 83 1.0 84 1.0 87 1.0 92 1.0<br =
class=3D"">&nbsp;3 4 1.0 74 1.0 76 1.0 85 1.0 92 1.0<br class=3D"">&nbsp;4=
 52 1.0 53 1.0 85 1.0 87 1.0 107 1.0<br class=3D"">&nbsp;5 7 1.0 8 1.0 =
10 1.0 22 1.0 23 1.0 26 1.0 34 1.0<br class=3D"">&nbsp;6 10 1.0 12 1.0 =
14 1.0 26 1.0 27 1.0 29 1.0 38 1.0<br class=3D"">&nbsp;7 8 1.0 9 1.0 22 =
1.0 30 1.0 33 1.0 34 1.0<br class=3D"">&nbsp;8 9 1.0 10 1.0 11 1.0<br =
class=3D"">&nbsp;9 10 1.0 11 1.0 15 1.0 16 1.0 18 1.0 33 1.0 34 1.0 37 =
1.0 47 1.0<br class=3D"">&nbsp;10 11 1.0 12 1.0 13 1.0 26 1.0 34 1.0 37 =
1.0 38 1.0<br class=3D"">&nbsp;11 12 1.0 13 1.0 16 1.0 18 1.0 19 1.0<br =
class=3D"">&nbsp;12 13 1.0 14 1.0<br class=3D"">&nbsp;13 14 1.0 18 1.0 =
19 1.0 21 1.0 37 1.0 38 1.0 41 1.0 51 1.0<br class=3D"">&nbsp;14 29 1.0 =
38 1.0 41 1.0 42 1.0<br class=3D"">&nbsp;15 16 1.0 17 1.0 33 1.0 44 1.0 =
46 1.0 47 1.0<br class=3D"">&nbsp;16 17 1.0 18 1.0<br class=3D"">&nbsp;17 =
18 1.0 46 1.0 47 1.0 50 1.0 56 1.0<br class=3D"">&nbsp;18 19 1.0 20 1.0 =
37 1.0 47 1.0 50 1.0 51 1.0<br class=3D"">&nbsp;19 20 1.0 21 1.0<br =
class=3D"">&nbsp;20 21 1.0 50 1.0 51 1.0 54 1.0 58 1.0<br =
class=3D"">&nbsp;21 41 1.0 51 1.0 54 1.0 55 1.0<br class=3D"">&nbsp;22 =
23 1.0 24 1.0 30 1.0 32 1.0 34 1.0<br class=3D"">&nbsp;23 24 1.0 25 1.0 =
26 1.0<br class=3D"">&nbsp;24 25 1.0 26 1.0 32 1.0 34 1.0 36 1.0 59 1.0 =
60 1.0 62 1.0 69 1.0<br class=3D"">&nbsp;25 26 1.0 27 1.0 28 1.0 60 1.0 =
62 1.0 63 1.0<br class=3D"">&nbsp;26 27 1.0 28 1.0 34 1.0 36 1.0 38 =
1.0<br class=3D"">&nbsp;27 28 1.0 29 1.0<br class=3D"">&nbsp;28 29 1.0 =
36 1.0 38 1.0 40 1.0 62 1.0 63 1.0 65 1.0 73 1.0<br class=3D"">&nbsp;29 =
38 1.0 40 1.0 42 1.0<br class=3D"">&nbsp;30 31 1.0 32 1.0 33 1.0<br =
class=3D"">&nbsp;31 32 1.0 33 1.0 44 1.0 45 1.0 66 1.0 68 1.0 78 1.0<br =
class=3D"">&nbsp;32 33 1.0 34 1.0 35 1.0 59 1.0 66 1.0 68 1.0 69 1.0<br =
class=3D"">&nbsp;33 34 1.0 35 1.0 44 1.0 45 1.0 47 1.0<br =
class=3D"">&nbsp;34 35 1.0 36 1.0 37 1.0<br class=3D"">&nbsp;35 36 1.0 =
37 1.0 45 1.0 47 1.0 49 1.0 68 1.0 69 1.0 72 1.0 81 1.0<br =
class=3D"">&nbsp;36 37 1.0 38 1.0 39 1.0 62 1.0 69 1.0 72 1.0 73 1.0<br =
class=3D"">&nbsp;37 38 1.0 39 1.0 47 1.0 49 1.0 51 1.0<br =
class=3D"">&nbsp;38 39 1.0 40 1.0 41 1.0<br class=3D"">&nbsp;39 40 1.0 =
41 1.0 49 1.0 51 1.0 53 1.0 72 1.0 73 1.0 76 1.0<br class=3D"">&nbsp;40 =
41 1.0 42 1.0 43 1.0 65 1.0 73 1.0 76 1.0 77 1.0<br class=3D"">&nbsp;41 =
42 1.0 43 1.0 51 1.0 53 1.0 55 1.0<br class=3D"">&nbsp;42 43 1.0<br =
class=3D"">&nbsp;43 53 1.0 55 1.0 76 1.0 77 1.0 85 1.0<br =
class=3D"">&nbsp;44 45 1.0 46 1.0<br class=3D"">&nbsp;45 46 1.0 47 1.0 =
48 1.0 68 1.0 78 1.0 80 1.0 81 1.0<br class=3D"">&nbsp;46 47 1.0 48 1.0 =
56 1.0<br class=3D"">&nbsp;47 48 1.0 49 1.0 50 1.0<br class=3D"">&nbsp;48 =
49 1.0 50 1.0 56 1.0 57 1.0 80 1.0 81 1.0 84 1.0 86 1.0<br =
class=3D"">&nbsp;49 50 1.0 51 1.0 52 1.0 72 1.0 81 1.0 84 1.0<br =
class=3D"">&nbsp;50 51 1.0 52 1.0 56 1.0 57 1.0 58 1.0<br =
class=3D"">&nbsp;51 52 1.0 53 1.0 54 1.0<br class=3D"">&nbsp;52 53 1.0 =
54 1.0 57 1.0 58 1.0 84 1.0 87 1.0<br class=3D"">&nbsp;53 54 1.0 55 1.0 =
76 1.0 85 1.0<br class=3D"">&nbsp;54 55 1.0 58 1.0 106 1.0<br =
class=3D"">&nbsp;55<br class=3D"">&nbsp;56 57 1.0<br class=3D"">&nbsp;57 =
58 1.0 84 1.0 86 1.0 87 1.0<br class=3D"">&nbsp;58<br class=3D"">&nbsp;59 =
60 1.0 61 1.0 66 1.0 67 1.0 69 1.0<br class=3D"">&nbsp;60 61 1.0 62 =
1.0<br class=3D"">&nbsp;61 62 1.0 67 1.0 69 1.0 71 1.0 88 1.0<br =
class=3D"">&nbsp;62 63 1.0 64 1.0 69 1.0 71 1.0 73 1.0<br =
class=3D"">&nbsp;63 64 1.0 65 1.0<br class=3D"">&nbsp;64 65 1.0 71 1.0 =
73 1.0 75 1.0 90 1.0<br class=3D"">&nbsp;65 73 1.0 75 1.0 77 1.0<br =
class=3D"">&nbsp;66 67 1.0 68 1.0<br class=3D"">&nbsp;67 68 1.0 69 1.0 =
70 1.0 88 1.0<br class=3D"">&nbsp;68 69 1.0 70 1.0 78 1.0 79 1.0 81 =
1.0<br class=3D"">&nbsp;69 70 1.0 71 1.0 72 1.0<br class=3D"">&nbsp;70 =
71 1.0 72 1.0 79 1.0 81 1.0 83 1.0 88 1.0 89 1.0 91 1.0<br =
class=3D"">&nbsp;71 72 1.0 73 1.0 74 1.0 88 1.0 89 1.0 90 1.0<br =
class=3D"">&nbsp;72 73 1.0 74 1.0 81 1.0 83 1.0<br class=3D"">&nbsp;73 =
74 1.0 75 1.0 76 1.0<br class=3D"">&nbsp;74 75 1.0 76 1.0 83 1.0 89 1.0 =
90 1.0 92 1.0<br class=3D"">&nbsp;75 76 1.0 77 1.0 90 1.0<br =
class=3D"">&nbsp;76 77 1.0 85 1.0<br class=3D"">&nbsp;77<br =
class=3D"">&nbsp;78 79 1.0 80 1.0<br class=3D"">&nbsp;79 80 1.0 81 1.0 =
82 1.0 91 1.0<br class=3D"">&nbsp;80 81 1.0 82 1.0 86 1.0<br =
class=3D"">&nbsp;81 82 1.0 83 1.0 84 1.0<br class=3D"">&nbsp;82 83 1.0 =
84 1.0 86 1.0 91 1.0<br class=3D"">&nbsp;83 84 1.0 89 1.0 91 1.0 92 =
1.0<br class=3D"">&nbsp;84 86 1.0 87 1.0<br class=3D"">&nbsp;85<br =
class=3D"">&nbsp;86<br class=3D"">&nbsp;87<br class=3D"">&nbsp;88 89 =
1.0<br class=3D"">&nbsp;89 90 1.0 91 1.0 92 1.0<br class=3D"">&nbsp;90<br =
class=3D"">&nbsp;91<br class=3D"">&nbsp;92<br class=3D"">&nbsp;93 94 1.0 =
96 1.0 98 2.0<br class=3D"">&nbsp;94 95 1.0 108 1.0 109 1.0<br =
class=3D"">&nbsp;95 99 1.0 101 1.0 105 1.0<br class=3D"">&nbsp;96 97 =
1.0<br class=3D"">&nbsp;97<br class=3D"">&nbsp;98<br class=3D"">&nbsp;99 =
100 1.0<br class=3D"">&nbsp;100<br class=3D"">&nbsp;101 102 1.0 111 1.0 =
112 1.0<br class=3D"">&nbsp;102 103 1.0 110 2.0<br class=3D"">&nbsp;103 =
104 1.0<br class=3D"">&nbsp;104<br class=3D"">&nbsp;105 106 1.0 107 =
1.5<br class=3D"">&nbsp;106<br class=3D"">&nbsp;107<br =
class=3D"">&nbsp;108<br class=3D"">&nbsp;109<br class=3D"">&nbsp;110<br =
class=3D"">&nbsp;111<br class=3D"">&nbsp;112<br class=3D""><br =
class=3D""><br class=3D"">Your help will be appreciated.<br class=3D""><br=
 class=3D""><br class=3D"">Kind regards<br class=3D""><br =
class=3D"">Nikiwe Mhlanga<br class=3D""><br class=3D"">Scientist<br =
class=3D""><br class=3D"">Mintek<br class=3D""><br class=3D"">Randburg<br =
class=3D""><br class=3D"">South =
Africa</div></div></blockquote></div></div></div></blockquote></div><br =
class=3D""></div></div></body></html>=

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