Subject: Re: CCL:CCL-Wanted hard-to-converge

From: shokhen <[email-masked]>
Date: Mon, 17 Mar 1997 11:27:44 -0800 (PST)

Dear Jing,
I have an example for you.
This is a rather big molecule cation-radical
with open shell. Try to deal with it. It can't converge in
the standard 64 SCF cycles in the GAUSSIAN-94, as also the convergence
was not achieved with the QC keyword.
Please find enclosed the input file.
I'll be obligated to you if you will
inform me about the trial with your procedure.

Regards,

Michael

%Chk=pt_0f_1
%NProc=4
%Mem=60000000
# UHF/3-21G* SCF=Direct FOpt TEST

Pyr isocianate protonated cat rad, gas phase, geom opt

   1  2 
 C
 C,1,R2
 C,1,R3,2,A3
 S,1,R4,2,A4,3,D4,0
 C,2,R5,1,A5,3,D5,0
 C,3,R6,1,A6,2,D6,0
 O,4,R7,1,A7,2,D7,0
 O,4,R8,1,A8,7,D8,0
 O,4,R9,1,A9,7,D9,0
 C,2,R10,1,A10,5,D10,0
 H,3,R11,1,A11,6,D11,0
 C,5,R12,2,A12,1,D12,0
 N,6,R13,3,A13,1,D13,0
 C,5,R14,2,A14,12,D14,0
 C,10,R15,2,A15,1,D15,0
 H,10,R16,2,A16,15,D16,0
 H,9,R17,4,A17,1,D17,0
 C,13,R18,6,A18,3,D18,0
 C,12,R19,5,A19,2,D19,0
 H,13,R20,6,A20,18,D20,0
 C,14,R21,5,A21,2,D21,0
 C,14,R22,5,A22,21,D22,0
 H,15,R23,10,A23,2,D23,0
 S,18,R24,13,A24,6,D24,0
 N,18,R25,13,A25,24,D25,0
 C,19,R26,12,A26,5,D26,0
 C,22,R27,14,A27,5,D27,0
 C,21,R28,14,A28,5,D28,0
 H,19,R29,12,A29,26,D29,0
 C,25,R30,18,A30,13,D30,0
 H,25,R31,18,A31,30,D31,0
 C,27,R32,22,A32,14,D32,0
 S,28,R33,21,A33,14,D33,0
 S,27,R34,22,A34,32,D34,0
 H,26,R35,19,A35,12,D35,0
 H,30,R36,25,A36,18,D36,0
 H,30,R37,25,A37,36,D37,0
 H,30,R38,25,A38,36,D38,0
 O,34,R39,27,A39,22,D39,0
 O,34,R40,27,A40,39,D40,0
 O,34,R41,27,A41,39,D41,0
 O,33,R42,28,A42,21,D42,0
 O,33,R43,28,A43,42,D43,0
 O,33,R44,28,A44,42,D44,0
 H,32,R45,27,A45,22,D45,0
 H,39,R46,34,A46,27,D46,0
 H,43,R47,33,A47,28,D47,0
      Variables:
 R2=1.39988945
 R3=1.37646617
 R4=1.74908286
 R5=1.40837715
 R6=1.37813716
 R7=1.4284314
 R8=1.42248064
 R9=1.5703628
 R10=1.44066958
 R11=1.06743236
 R12=1.41333103
 R13=1.42571305
 R14=1.43709267
 R15=1.33622208
 R16=1.06652946
 R17=0.97183004
 R18=1.36102401
 R19=1.43818785
 R20=0.99956635
 R21=1.41544082
 R22=1.41372084
 R23=1.0658105
 R24=1.68052873
 R25=1.3406868
 R26=1.33377627
 R27=1.40038872
 R28=1.39680695
 R29=1.06848646
 R30=1.46363307
 R31=0.99793849
 R32=1.37618315
 R33=1.75258566
 R34=1.75328494
 R35=1.0657566
 R36=1.08420652
 R37=1.0792926
 R38=1.08441344
 R39=1.57581826
 R40=1.42025493
 R41=1.43114491
 R42=1.43189153
 R43=1.57464178
 R44=1.42058369
 R45=1.06664937
 R46=0.97221398
 R47=0.97223177
 A3=120.88882401
 A4=123.09695717
 A5=118.4346945
 A6=120.90674462
 A7=107.68947141
 A8=110.56605537
 A9=102.03107254
 A10=123.20370864
 A11=119.46328092
 A12=119.9644186
 A13=119.51369507
 A14=120.30150705
 A15=121.57945668
 A16=118.8893716
 A17=116.76719995
 A18=124.33463307
 A19=118.71675525
 A20=116.11604882
 A21=119.84511757
 A22=119.639597
 A23=119.59411682
 A24=123.37755685
 A25=115.43043907
 A26=121.86014241
 A27=118.60961222
 A28=118.67901294
 A29=118.04281596
 A30=126.58690202
 A31=115.04783312
 A32=120.4092613
 A33=122.24790239
 A34=122.20464532
 A35=120.14757973
 A36=111.52267639
 A37=107.97596826
 A38=111.55628218
 A39=100.22726202
 A40=109.97257231
 A41=110.56962308
 A42=110.54671114
 A43=100.42762658
 A44=110.00463754
 A45=119.33812126
 A46=115.5534296
 A47=115.76362992
 D4=-178.75681124
 D5=1.71149446
 D6=-1.09499579
 D7=-178.31189078
 D8=134.11334979
 D9=-113.44927192
 D10=-179.58887623
 D11=-179.26453057
 D12=-0.63698952
 D13=177.49707379
 D14=179.64716184
 D15=-179.32731212
 D16=-177.51811636
 D17=93.72412598
 D18=72.02539331
 D19=177.8884304
 D20=-175.07285162
 D21=-179.54950805
 D22=179.8303903
 D23=-177.2164882
 D24=3.8359801
 D25=179.5629657
 D26=1.56412471
 D27=-179.48367525
 D28=-179.0327563
 D29=-177.96300944
 D30=0.66637613
 D31=179.7823309
 D32=-1.39227589
 D33=173.05438095
 D34=174.65654151
 D35=-176.95442161
 D36=61.07763504
 D37=118.61265483
 D38=-122.79084658
 D39=156.99637058
 D40=113.23518602
 D41=-112.13209682
 D42=44.92010408
 D43=112.33248246
 D44=-134.39424064
 D45=-179.16051015
 D46=-111.98411342
 D47=-109.37134732

On 14 Mar 1997, csg admin wrote:

Mail*Link=AE SMTP               CCL:Wanted hard-to-converge SCF jobs
> 
> Dear netters,
> 
>         We recently deviced some different ways to make the SCF (DFT and
> HF)  converge easier.  We are looking for real-world molecules which
> are hard to converge.  Thank you in advance.=20
> 
> Jing
> 
> 
> 
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> Date: Thu, 13 Mar 1997 12:29:50 -0500 (EST)
> From: "J. Kong" <[email-masked]>
> To: [email-masked]
> Subject: CCL:Wanted hard-to-converge SCF jobs
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