CCL:G: How does one apply the "GEN keyword" to a "Checkpoint file" geometry

On Mon, Nov 23, 2009 at 11:34 AM, Cleophas Muhavini Wawire muhavini(~)yahoo.com <owner-chemistry:_:ccl.net> wrote:

Sent to CCL by: "Cleophas Muhavini Wawire" [muhavini-.-yahoo.com]
Dear CCL Subscibers,
Could someone kindly help me to know why the third step of this multi-step job fails. the first two steps were successful and had normal termination.
The problem is with the third step. There is Unrecognized atomic symbol ****.
Precisely I am doing an optimization in three steps and then carry out a tddft calculation in step four. The problem it seems is in using the GEN keyword where the read basis set and its ECP are applied to the geometry read from the checkpoint. How am I supposed to specify the Basis set and its ECP after the Charge and multiplicity line? The are two parts in this Question namely part (a) INPUT and Part (b) OUTPUT.

(a)INPUT
%chk=RUBPY1a
%mem=2Gb
%nproc=4
#P B3LYP/STO-3G gfinput iop(6/7=3) scf=tight opt integral(grid=ultrafine)

[Ru(bpy)3]2+ (part 1)

2 1
Ru 0.000000 0.000000 0.000000
N 1.637655 0.788035 1.046540
N 1.637655 -0.788035 -1.046540
C 2.859124 0.449484 0.571137
C 1.548271 1.609776 2.097857
C 2.662250 2.124769 2.727798
C 3.919291 1.790734 2.248252
C 4.014758 0.948118 1.158544
C 2.859124 -0.449484 -0.571137
C 1.548271 -1.609776 -2.097857
C 2.662250 -2.124769 -2.727798
C 3.919291 -1.790734 -2.248252
C 4.014758 -0.948118 -1.158544
H 0.535711 1.851838 2.435586
H 2.538391 2.789686 3.587166
H 4.821855 2.189017 2.721122
H 4.993359 0.671879 0.757350
H 0.535711 -1.851838 -2.435586
H 2.538391 -2.789686 -3.587166
H 4.821855 -2.189017 -2.721122
H 4.993359 -0.671879 -0.757350
N -0.136369 -1.812268 1.046540
N -1.501286 -1.024233 -1.046540
C -1.040298 -2.700816 0.571137
C 0.619971 -2.145730 2.097857
C 0.508979 -3.367961 2.727798
C -0.408825 -4.289573 2.248252
C -1.186285 -3.950941 1.158544
C -1.818826 -2.251332 -0.571137
C -2.168242 -0.535954 -2.097857
C -3.171229 -1.243192 -2.727798
C -3.510466 -2.498839 -2.248252
C -2.828473 -3.002823 -1.158544
H 1.335883 -1.389858 2.435586
H 1.146743 -3.593154 3.587166
H -0.515183 -5.270357 2.721122
H -1.914815 -4.660315 0.757350
H -1.871594 0.461980 -2.435586
H -3.685134 -0.803468 -3.587166
H -4.306672 -3.081340 -2.721122
H -3.078544 -3.988437 -0.757350
N -1.501286 1.024233 1.046540
N -0.136369 1.812268 -1.046540
C -1.818826 2.251332 0.571137
C -2.168242 0.535954 2.097857
C -3.171229 1.243192 2.727798
C -3.510466 2.498839 2.248252
C -2.828473 3.002823 1.158544
C -1.040298 2.700816 -0.571137
C 0.619971 2.145730 -2.097857
C 0.508979 3.367961 -2.727798
C -0.408825 4.289573 -2.248252
C -1.186285 3.950941 -1.158544
H -1.871594 -0.461980 2.435586
H -3.685134 0.803468 3.587166
H -4.306672 3.081340 2.721122
H -3.078544 3.988437 0.757350
H 1.335883 1.389858 -2.435586
H 1.146743 3.593154 -3.587166
H -0.515183 5.270357 -2.721122
H -1.914815 4.660315 -0.757350

--link1--
%chk=RUBPY1a
%mem=2Gb
%nproc=4
#P B3LYP/3-21G gfinput iop(6/7=3) scf=tight opt integral(grid=ultrafine) Geom=Check Guess=Read

[Ru(bpy)3]2+ (part 2)

2 1

--link1--
%chk=RUBPY1a
%mem=2Gb
%nproc=4
#P B3LYP/Gen pseudo=read gfinput iop(6/7=3) scf=tight opt integral(grid=ultrafine) Geom=Check Guess=Read

[Ru(bpy)3]2+ (part 3)

2 1

Ru 0
LANL2DZ
****
C N H 0
6-31G
****

Ru 0
LANL2DZ

--link1--
%chk=RUBPY1a
%Nosave
%mem=2Gb
%nproc=4
#P td=(singlet, Nstates=20 ) guess=read Geom=check

[Ru(bpy)3]2+ (part 4)

(b) OUTPUT-----

===================================================================================================================================
Pseudopotential Parameters
===================================================================================================================================
Center Atomic Valence Angular Power Coordinates
Number Number Electrons Momentum of R Exponent Coefficient X Y Z
===================================================================================================================================
Unrecognized atomic symbol ****
Error termination via Lnk1e in /p5cecic/home/gaussian/g03/l301.exe at Fri Nov 20 21:22:18 2009.
Job cpu time: 0 days 0 hours 0 minutes .9 seconds.
File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 22 Scr= 2

-= This is automatically added to each message by the mailing script =-look up the X-Original-From: line in the mail header.

E-mail to subscribers: CHEMISTRY:_:ccl.net or use:
http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST:_:ccl.net or use
http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/