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

From: shokhen <shokhen # - at - # post.tau.ac.il>
Subject: Re: CCL:CCL-Wanted hard-to-converge
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" <jkong # - at - # clark.isrv.com>
 > To: chemistry # - at - # www.ccl.net
 > Subject: CCL:Wanted hard-to-converge SCF jobs
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