From owner-chemistry@ccl.net Thu Nov 10 14:06:01 2011 From: "Joseph Han jhh3851[A]yahoo.com" To: CCL Subject: CCL:G: mixed type error Message-Id: <-45866-111110130634-22501-MIm+GacTAQtbcqK5SQJpfQ^^server.ccl.net> X-Original-From: Joseph Han Content-Type: multipart/alternative; boundary="1595510514-1530586225-1320948385=:53748" Date: Thu, 10 Nov 2011 10:06:25 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Joseph Han [jhh3851{=}yahoo.com] --1595510514-1530586225-1320948385=:53748 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable The error message listed below indicates that a problem happened earlier in= the output file. =A0I would look higher in the output. =A0It may be that t= oo many geometry optimization steps are being attempted. However, I think that you are missing the pseudo keyword in our input file.= =A0You haven't specified the LANL2 pseudopotential on Pd which can cause p= roblems. Joseph --- On Thu, 11/10/11, Yunus Kaya ykaya{:}uludag.edu.tr wrote: > From: Yunus Kaya ykaya{:}uludag.edu.tr Subject: CCL:G: mixed type error To: "Han, Joseph " Date: Thursday, November 10, 2011, 8:56 AM Sent to CCL by: "Yunus=A0 Kaya" [ykaya=3D=3D=3Duludag.edu.tr] Dear CCLers, =A0=20 my gjf file isthe below: %chk=3Dcis_palladyum %mem=3D190MW %nproc=3D4 # opt b3lyp geom=3Dconnectivity gen Title Card Required 0 1 Pd Cl=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0=A01=A0 =A0 =A0 =A0 =A0 =A0 =A0 B1 Cl=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0=A01=A0 =A0 =A0 =A0 =A0 =A0 =A0 B2=A0 = =A0 2=A0 =A0 =A0 =A0 =A0 =A0 =A0 A1 N=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 1=A0 =A0 =A0 =A0 =A0 =A0 =A0 B3=A0 = =A0 3=A0 =A0 =A0 =A0 =A0 =A0 =A0 A2=A0 =A0 2=A0 =A0 =A0 =A0 =A0 =A0 =A0 D1 N=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 1=A0 =A0 =A0 =A0 =A0 =A0 =A0 B4=A0 = =A0 4=A0 =A0 =A0 =A0 =A0 =A0 =A0 A3=A0 =A0 2=A0 =A0 =A0 =A0 =A0 =A0 =A0 D2 H=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 4=A0 =A0 =A0 =A0 =A0 =A0 =A0 B5=A0 = =A0 1=A0 =A0 =A0 =A0 =A0 =A0 =A0 A4=A0 =A0 5=A0 =A0 =A0 =A0 =A0 =A0 =A0 D3 H=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 4=A0 =A0 =A0 =A0 =A0 =A0 =A0 B6=A0 = =A0 1=A0 =A0 =A0 =A0 =A0 =A0 =A0 A5=A0 =A0 5=A0 =A0 =A0 =A0 =A0 =A0 =A0 D4 H=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 5=A0 =A0 =A0 =A0 =A0 =A0 =A0 B7=A0 = =A0 1=A0 =A0 =A0 =A0 =A0 =A0 =A0 A6=A0 =A0 4=A0 =A0 =A0 =A0 =A0 =A0 =A0 D5 H=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 5=A0 =A0 =A0 =A0 =A0 =A0 =A0 B8=A0 = =A0 1=A0 =A0 =A0 =A0 =A0 =A0 =A0 A7=A0 =A0 4=A0 =A0 =A0 =A0 =A0 =A0 =A0 D6 =A0=A0=A0B1=A0 =A0 =A0 =A0 =A0 =A0=A0=A02.27001289 =A0=A0=A0B2=A0 =A0 =A0 =A0 =A0 =A0=A0=A02.26998758 =A0=A0=A0B3=A0 =A0 =A0 =A0 =A0 =A0=A0=A01.95600165 =A0=A0=A0B4=A0 =A0 =A0 =A0 =A0 =A0=A0=A01.95596578 =A0=A0=A0B5=A0 =A0 =A0 =A0 =A0 =A0=A0=A01.01996505 =A0=A0=A0B6=A0 =A0 =A0 =A0 =A0 =A0=A0=A01.01998424 =A0=A0=A0B7=A0 =A0 =A0 =A0 =A0 =A0=A0=A01.01999255 =A0=A0=A0B8=A0 =A0 =A0 =A0 =A0 =A0=A0=A01.01996653 =A0=A0=A0A1=A0 =A0 =A0 =A0 =A0 =A0 90.00052681 =A0=A0=A0A2=A0 =A0 =A0 =A0 =A0=A0=A0179.42613604 =A0=A0=A0A3=A0 =A0 =A0 =A0 =A0 =A0 89.99998868 =A0=A0=A0A4=A0 =A0 =A0 =A0 =A0=A0=A0109.47170267 =A0=A0=A0A5=A0 =A0 =A0 =A0 =A0=A0=A0109.47060164 =A0=A0=A0A6=A0 =A0 =A0 =A0 =A0=A0=A0109.47060956 =A0=A0=A0A7=A0 =A0 =A0 =A0 =A0=A0=A0109.47044874 =A0=A0=A0D1=A0 =A0 =A0 =A0 =A0=A0=A0-89.98310182 =A0=A0=A0D2=A0 =A0 =A0 =A0 =A0=A0=A0179.42650317 =A0=A0=A0D3=A0 =A0 =A0 =A0 =A0 =A0 59.99984689 =A0=A0=A0D4=A0 =A0 =A0 =A0 =A0=A0=A0-53.99773326 =A0=A0=A0D5=A0 =A0 =A0 =A0 =A0=A0=A0180.00000000 =A0=A0=A0D6=A0 =A0 =A0 =A0 =A0 =A0 66.00479239 1 2 1.0 3 1.0 4 1.0 5 1.0 2 3 4 6 1.0 7 1.0 5 8 1.0 9 1.0 6 7 8 9 Pd 0 lanl2dz **** N H Cl 0 3-21g **** my out files and figures in below:=20 =20 Pd(NH2)2Cl2 cause the atoms to each other is entering? please help me,what should I do? I have this error reoccuring with a number of different calculations =A0 sometimes at the beginning sometimes after a day or so calculation =A0 time.=A0 Any help? =A0=A0=A0 Error termination request processed by link 9999. Error termination via Lnk1e in C:\G03W\l9999.exe at Thu Nov 10 16:07:29 20= 11. Job cpu time:=A0 0 days=A0 0 hours 13 minutes 52.0 seconds. File lengths (MBytes):=A0 RWF=3D=A0 =A0=A0=A016 Int=3D=A0 =A0 =A0 0 D2E=3D= =A0 =A0 =A0 0 Chk=3D=A0 =A0 =A0 7 Scr=3D=A0 =A0 =A0 1 Best regards -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0--1595510514-1530586225-1320948385=:53748 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
The error message listed below indicates that= a problem happened earlier in the output file.  I would look higher i= n the output.  It may be that too many geometry optimization steps are= being attempted.

However, I think that you are missing = the pseudo keyword in our input file.  You haven't specified the LANL2= pseudopotential on Pd which can cause problems.

J= oseph


--- On Thu, 11/10/11, Yunus Kaya ykaya{:}uludag.= edu.tr <owner-chemistry-*-ccl.net> wrote:

From: Yunus Kaya ykaya{:}uludag.edu.tr <owner-chemistry-*-cc= l.net>
Subject: CCL:G: mixed type error
To: "Han, Joseph "= <jhh3851-*-yahoo.com>
Date: Thursday, November 10, 2011, 8:56 AM


Sent to CCL by: "Yunus  Kaya" = [ykaya=3D=3D=3Duludag.edu.tr]
Dear CCLers,
 
my gjf file ist= he below:

%chk=3Dcis_palladyum
%mem=3D190MW
%nproc=3D4
# op= t b3lyp geom=3Dconnectivity gen

Title Card Required

0 1
P= d
Cl                 = 1              B1
Cl    &n= bsp;            1      &n= bsp;       B2    2        &nbs= p;     A1
N              &= nbsp;   1              B3  &nb= sp; 3              A2    2&nbs= p;             D1
N      &= nbsp;           1         = ;     B4    4              A= 3    2              D2
H&n= bsp;                 4   =           B5    1      &= nbsp;       A4    5        &nb= sp;     D3
H              =     4              B6  &n= bsp; 1              A5    5&nb= sp;             D4
H      =             5        &nbs= p;     B7    1           =   A6    4              D= 5
H                  5              B8    1=               A7    4  &n= bsp;           D6

   B1 = ;            2.27001289
  &= nbsp;B2             2.26998758
&= nbsp;  B3             1.9= 5600165
   B4           &nb= sp; 1.95596578
   B5        &nbs= p;    1.01996505
   B6     =        1.01998424
   B7  &= nbsp;          1.01999255
  &nbs= p;B8             1.01996653
&nbs= p;  A1            90.00052681
   A2          = ; 179.42613604
   A3        &nbs= p;   89.99998868
   A4        &n= bsp;  109.47170267
   A5      &n= bsp;    109.47060164
   A6    &n= bsp;      109.47060956
   A7  &n= bsp;        109.47044874
   D1&n= bsp;          -89.98310182
  &nb= sp;D2           179.42650317
 &n= bsp; D3            59.99984689
 =   D4           -53.99773326   D5           180.0000= 0000
   D6            66.00479239

1 2 1.0 3 1.0 4 1.0 5 1.0
2
3
4 6 1= .0 7 1.0
5 8 1.0 9 1.0
6
7
8
9

Pd 0
lanl2dz****
N H Cl 0
3-21g
****

my out files and figures in belo= w:

Pd(NH2)2Cl2

cause the atoms to each other is entering?please help me,what should I do?

I have this error reoccuring with= a number of different calculations
  sometimes at the beginning so= metimes after a day or so calculation
  time.  Any help?
&n= bsp;  
Error termination request processed by link 9999.
= Error termination via Lnk1e in C:\G03W\l9999.exe at Thu Nov 10 16:07:29 201= 1.
Job cpu time:  0 days  0 hours 13 minutes 52.0 seconds. File lengths (MBytes):  RWF=3D     16 Int=3D&nbs= p;     0 D2E=3D      0 Chk=3D      = 7 Scr=3D      1

Best regards



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