From owner-chemistry@ccl.net Fri May 17 11:37:00 2019 From: "Igors Mihailovs igorsm() cfi.lu.lv" To: CCL Subject: CCL:G: calculation of polarizability in G09 Message-Id: <-53733-190517100931-11014-rB9+XqN85PWl0pFcJ/iElQ|server.ccl.net> X-Original-From: Igors Mihailovs Content-Language: en-US Content-Type: multipart/alternative; boundary="------------96BDC5B20DEC8A53425CDD04" Date: Fri, 17 May 2019 17:09:18 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igorsm##cfi.lu.lv] This is a multi-part message in MIME format. --------------96BDC5B20DEC8A53425CDD04 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 8bit Dear Rafal, It looks like Your CPHF equation are diverging from the very beginning… Maybe You can try disabling FMM by adding IOp(10/63=1)to the route section. Or to play with various options for IOp(10/8) (like,IOp(10/8=3) or =1 or =-1)… With best wishes, Igors Mihialovs Research assistant ISSP UL On 5/16/19 1:40 AM, Rafal Gorniak edie]_[amu.edu.pl wrote: > Sent to CCL by: "Rafal Gorniak" [edie++amu.edu.pl] > Hi all, > I am interested in the calculation of polarizability in G09. I have issues with solving a linear eq. at CPHF . I tried simple basis set (sto-3g) basis set calculation checkpoint file moving to larger basis set DFT B3LYP but also get the same error. Any suggestions how to solve that problem? > > > #p wb97xd/6-31++g(d,p) CPHF=RdFreq geom=connectivity polar integral=(grid=ultrafine,acc2e=12) > (.....) > Cycle 3 Pass 1 IDiag 1: > E= -799.137840038369 Delta-E= -0.164694409092 Rises=F Damp=F > DIIS: error= 9.30D-03 at cycle 3 NSaved= 3. > NSaved= 3 IEnMin= 3 EnMin= -799.137840038369 IErMin= 3 ErrMin= 9.30D-03 > ErrMax= 9.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-02 BMatP= 9.70D-02 > IDIUse=3 WtCom= 9.07D-01 WtEn= 9.30D-02 > Coeff-Com: -0.175D+00 0.520D+00 0.656D+00 > Coeff-En: 0.000D+00 0.000D+00 0.100D+01 > Coeff: -0.159D+00 0.471D+00 0.688D+00 > Gap= 0.144 Goal= None Shift= 0.000 > RMSDP=8.61D-04 MaxDP=3.67D-02 DE=-1.65D-01 OVMax= 5.53D-02 > > Cycle 4 Pass 1 IDiag 1: > E= -799.165908417679 Delta-E= -0.028068379310 Rises=F Damp=F > DIIS: error= 4.22D-03 at cycle 4 NSaved= 4. > NSaved= 4 IEnMin= 4 EnMin= -799.165908417679 IErMin= 4 ErrMin= 4.22D-03 > ErrMax= 4.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-03 BMatP= 4.74D-02 > IDIUse=3 WtCom= 9.58D-01 WtEn= 4.22D-02 > Coeff-Com: -0.669D-01 0.140D+00 0.331D+00 0.596D+00 > Coeff-En: 0.000D+00 0.000D+00 0.122D-01 0.988D+00 > Coeff: -0.641D-01 0.134D+00 0.318D+00 0.613D+00 > Gap= 0.156 Goal= None Shift= 0.000 > RMSDP=3.10D-04 MaxDP=1.22D-02 DE=-2.81D-02 OVMax= 1.28D-02 > > Cycle 5 Pass 1 IDiag 1: > E= -799.169148309937 Delta-E= -0.003239892258 Rises=F Damp=F > DIIS: error= 7.31D-04 at cycle 5 NSaved= 5. > NSaved= 5 IEnMin= 5 EnMin= -799.169148309937 IErMin= 5 ErrMin= 7.31D-04 > ErrMax= 7.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-04 BMatP= 5.08D-03 > IDIUse=3 WtCom= 9.93D-01 WtEn= 7.31D-03 > Coeff-Com: -0.311D-01 0.608D-01 0.155D+00 0.333D+00 0.483D+00 > Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 > Coeff: -0.309D-01 0.603D-01 0.153D+00 0.331D+00 0.486D+00 > Gap= 0.157 Goal= None Shift= 0.000 > RMSDP=6.46D-05 MaxDP=2.70D-03 DE=-3.24D-03 OVMax= 3.81D-03 > > Cycle 6 Pass 1 IDiag 1: > E= -799.169304986942 Delta-E= -0.000156677005 Rises=F Damp=F > DIIS: error= 1.70D-04 at cycle 6 NSaved= 6. > NSaved= 6 IEnMin= 6 EnMin= -799.169304986942 IErMin= 6 ErrMin= 1.70D-04 > ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-06 BMatP= 2.29D-04 > IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 > Coeff-Com: 0.651D-03-0.248D-02-0.326D-02 0.152D-01 0.160D+00 0.830D+00 > Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 > Coeff: 0.650D-03-0.248D-02-0.325D-02 0.151D-01 0.160D+00 0.830D+00 > Gap= 0.157 Goal= None Shift= 0.000 > RMSDP=3.87D-05 MaxDP=8.15D-04 DE=-1.57D-04 OVMax= 1.25D-03 > > Cycle 7 Pass 1 IDiag 1: > E= -799.169311949231 Delta-E= -0.000006962289 Rises=F Damp=F > DIIS: error= 1.12D-04 at cycle 7 NSaved= 7. > NSaved= 7 IEnMin= 7 EnMin= -799.169311949231 IErMin= 7 ErrMin= 1.12D-04 > ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-06 BMatP= 9.20D-06 > IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 > Coeff-Com: 0.474D-02-0.993D-02-0.231D-01-0.365D-01 0.322D-01 0.497D+00 > Coeff-Com: 0.535D+00 > Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.343D-01 > Coeff-En: 0.966D+00 > Coeff: 0.474D-02-0.992D-02-0.231D-01-0.365D-01 0.322D-01 0.497D+00 > Coeff: 0.536D+00 > Gap= 0.157 Goal= None Shift= 0.000 > RMSDP=1.31D-05 MaxDP=3.13D-04 DE=-6.96D-06 OVMax= 4.95D-04 > > Cycle 8 Pass 1 IDiag 1: > E= -799.169315053941 Delta-E= -0.000003104710 Rises=F Damp=F > DIIS: error= 1.37D-05 at cycle 8 NSaved= 8. > NSaved= 8 IEnMin= 8 EnMin= -799.169315053941 IErMin= 8 ErrMin= 1.37D-05 > ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-08 BMatP= 3.84D-06 > IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 > Coeff-Com: 0.688D-03-0.134D-02-0.267D-02-0.666D-02-0.791D-02-0.179D-01 > Coeff-Com: 0.893D-01 0.947D+00 > Coeff: 0.688D-03-0.134D-02-0.267D-02-0.666D-02-0.791D-02-0.179D-01 > Coeff: 0.893D-01 0.947D+00 > Gap= 0.157 Goal= None Shift= 0.000 > RMSDP=5.72D-06 MaxDP=1.26D-04 DE=-3.10D-06 OVMax= 2.35D-04 > > Cycle 9 Pass 1 IDiag 1: > E= -799.169315256676 Delta-E= -0.000000202735 Rises=F Damp=F > DIIS: error= 8.08D-06 at cycle 9 NSaved= 9. > NSaved= 9 IEnMin= 9 EnMin= -799.169315256676 IErMin= 9 ErrMin= 8.08D-06 > ErrMax= 8.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 9.58D-08 > IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 > Coeff-Com: -0.237D-03 0.529D-03 0.140D-02 0.144D-02-0.432D-02-0.498D-01 > Coeff-Com: -0.239D-01 0.215D+00 0.860D+00 > Coeff: -0.237D-03 0.529D-03 0.140D-02 0.144D-02-0.432D-02-0.498D-01 > Coeff: -0.239D-01 0.215D+00 0.860D+00 > Gap= 0.157 Goal= None Shift= 0.000 > RMSDP=1.67D-06 MaxDP=3.74D-05 DE=-2.03D-07 OVMax= 1.26D-04 > > Cycle 10 Pass 1 IDiag 1: > E= -799.169315291027 Delta-E= -0.000000034351 Rises=F Damp=F > DIIS: error= 5.67D-06 at cycle 10 NSaved= 10. > NSaved=10 IEnMin=10 EnMin= -799.169315291027 IErMin=10 ErrMin= 5.67D-06 > ErrMax= 5.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-09 BMatP= 1.02D-08 > IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 > Coeff-Com: -0.282D-03 0.580D-03 0.134D-02 0.223D-02-0.137D-03-0.212D-01 > Coeff-Com: -0.288D-01-0.828D-01 0.426D+00 0.703D+00 > Coeff: -0.282D-03 0.580D-03 0.134D-02 0.223D-02-0.137D-03-0.212D-01 > Coeff: -0.288D-01-0.828D-01 0.426D+00 0.703D+00 > Gap= 0.157 Goal= None Shift= 0.000 > RMSDP=7.36D-07 MaxDP=1.68D-05 DE=-3.44D-08 OVMax= 7.99D-05 > > Cycle 11 Pass 1 IDiag 1: > E= -799.169315301569 Delta-E= -0.000000010541 Rises=F Damp=F > DIIS: error= 1.73D-06 at cycle 11 NSaved= 11. > NSaved=11 IEnMin=11 EnMin= -799.169315301569 IErMin=11 ErrMin= 1.73D-06 > ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-10 BMatP= 4.24D-09 > IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 > Coeff-Com: -0.643D-04 0.126D-03 0.224D-03 0.516D-03 0.670D-03 0.605D-03 > Coeff-Com: -0.566D-02-0.658D-01 0.624D-03 0.249D+00 0.819D+00 > Coeff: -0.643D-04 0.126D-03 0.224D-03 0.516D-03 0.670D-03 0.605D-03 > Coeff: -0.566D-02-0.658D-01 0.624D-03 0.249D+00 0.819D+00 > Gap= 0.157 Goal= None Shift= 0.000 > RMSDP=3.78D-07 MaxDP=1.09D-05 DE=-1.05D-08 OVMax= 4.73D-05 > > Cycle 12 Pass 1 IDiag 1: > E= -799.169315304306 Delta-E= -0.000000002738 Rises=F Damp=F > DIIS: error= 9.75D-07 at cycle 12 NSaved= 12. > NSaved=12 IEnMin=12 EnMin= -799.169315304306 IErMin=12 ErrMin= 9.75D-07 > ErrMax= 9.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 6.52D-10 > IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 > Coeff-Com: 0.495D-04-0.105D-03-0.294D-03-0.424D-03 0.349D-03 0.655D-02 > Coeff-Com: 0.559D-02-0.136D-01-0.137D+00-0.774D-01 0.494D+00 0.722D+00 > Coeff: 0.495D-04-0.105D-03-0.294D-03-0.424D-03 0.349D-03 0.655D-02 > Coeff: 0.559D-02-0.136D-01-0.137D+00-0.774D-01 0.494D+00 0.722D+00 > Gap= 0.157 Goal= None Shift= 0.000 > RMSDP=2.46D-07 MaxDP=7.66D-06 DE=-2.74D-09 OVMax= 3.44D-05 > > Cycle 13 Pass 1 IDiag 1: > E= -799.169315305285 Delta-E= -0.000000000979 Rises=F Damp=F > DIIS: error= 3.63D-07 at cycle 13 NSaved= 13. > NSaved=13 IEnMin=13 EnMin= -799.169315305285 IErMin=13 ErrMin= 3.63D-07 > ErrMax= 3.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-11 BMatP= 3.06D-10 > IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 > Coeff-Com: 0.122D-04-0.244D-04-0.485D-04-0.100D-03-0.655D-04 0.531D-03 > Coeff-Com: 0.135D-02 0.891D-02-0.121D-01-0.434D-01-0.109D+00 0.779D-01 > Coeff-Com: 0.108D+01 > Coeff: 0.122D-04-0.244D-04-0.485D-04-0.100D-03-0.655D-04 0.531D-03 > Coeff: 0.135D-02 0.891D-02-0.121D-01-0.434D-01-0.109D+00 0.779D-01 > Coeff: 0.108D+01 > Gap= 0.157 Goal= None Shift= 0.000 > RMSDP=1.23D-07 MaxDP=3.62D-06 DE=-9.79D-10 OVMax= 1.72D-05 > > Cycle 14 Pass 1 IDiag 1: > E= -799.169315305468 Delta-E= -0.000000000183 Rises=F Damp=F > DIIS: error= 1.95D-07 at cycle 14 NSaved= 14. > NSaved=14 IEnMin=14 EnMin= -799.169315305468 IErMin=14 ErrMin= 1.95D-07 > ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-12 BMatP= 1.98D-11 > IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 > Coeff-Com: -0.604D-05 0.128D-04 0.402D-04 0.562D-04-0.720D-04-0.841D-03 > Coeff-Com: -0.895D-03 0.271D-02 0.193D-01 0.121D-01-0.896D-01-0.931D-01 > Coeff-Com: 0.625D-01 0.109D+01 > Coeff: -0.604D-05 0.128D-04 0.402D-04 0.562D-04-0.720D-04-0.841D-03 > Coeff: -0.895D-03 0.271D-02 0.193D-01 0.121D-01-0.896D-01-0.931D-01 > Coeff: 0.625D-01 0.109D+01 > Gap= 0.157 Goal= None Shift= 0.000 > RMSDP=5.14D-08 MaxDP=1.10D-06 DE=-1.83D-10 OVMax= 7.11D-06 > > Cycle 15 Pass 1 IDiag 1: > E= -799.169315305487 Delta-E= -0.000000000019 Rises=F Damp=F > DIIS: error= 9.34D-08 at cycle 15 NSaved= 15. > NSaved=15 IEnMin=15 EnMin= -799.169315305487 IErMin=15 ErrMin= 9.34D-08 > ErrMax= 9.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-12 BMatP= 3.72D-12 > IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 > Coeff-Com: -0.503D-05 0.104D-04 0.281D-04 0.455D-04-0.308D-04-0.504D-03 > Coeff-Com: -0.720D-03 0.841D-05 0.115D-01 0.139D-01-0.282D-01-0.569D-01 > Coeff-Com: -0.159D+00 0.538D+00 0.681D+00 > Coeff: -0.503D-05 0.104D-04 0.281D-04 0.455D-04-0.308D-04-0.504D-03 > Coeff: -0.720D-03 0.841D-05 0.115D-01 0.139D-01-0.282D-01-0.569D-01 > Coeff: -0.159D+00 0.538D+00 0.681D+00 > Gap= 0.157 Goal= None Shift= 0.000 > RMSDP=1.79D-08 MaxDP=3.73D-07 DE=-1.86D-11 OVMax= 2.42D-06 > > Cycle 16 Pass 1 IDiag 1: > E= -799.169315305490 Delta-E= -0.000000000003 Rises=F Damp=F > DIIS: error= 5.05D-08 at cycle 16 NSaved= 16. > NSaved=16 IEnMin=16 EnMin= -799.169315305490 IErMin=16 ErrMin= 5.05D-08 > ErrMax= 5.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-13 BMatP= 1.63D-12 > IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 > Coeff-Com: 0.269D-06-0.658D-06-0.405D-05-0.274D-05 0.113D-04 0.104D-03 > Coeff-Com: 0.215D-04-0.870D-03-0.269D-02 0.124D-02 0.209D-01 0.142D-01 > Coeff-Com: -0.890D-01-0.197D+00 0.282D+00 0.971D+00 > Coeff: 0.269D-06-0.658D-06-0.405D-05-0.274D-05 0.113D-04 0.104D-03 > Coeff: 0.215D-04-0.870D-03-0.269D-02 0.124D-02 0.209D-01 0.142D-01 > Coeff: -0.890D-01-0.197D+00 0.282D+00 0.971D+00 > Gap= 0.157 Goal= None Shift= 0.000 > RMSDP=1.30D-08 MaxDP=3.15D-07 DE=-2.73D-12 OVMax= 1.79D-06 > > Cycle 17 Pass 1 IDiag 1: > E= -799.169315305491 Delta-E= -0.000000000001 Rises=F Damp=F > DIIS: error= 1.65D-08 at cycle 17 NSaved= 17. > NSaved=17 IEnMin=17 EnMin= -799.169315305491 IErMin=17 ErrMin= 1.65D-08 > ErrMax= 1.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-14 BMatP= 3.44D-13 > IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 > Coeff-Com: 0.756D-06-0.160D-05-0.496D-05-0.714D-05 0.889D-05 0.922D-04 > Coeff-Com: 0.109D-03-0.260D-03-0.229D-02-0.151D-02 0.998D-02 0.119D-01 > Coeff-Com: -0.377D-02-0.126D+00-0.184D-01 0.260D+00 0.870D+00 > Coeff: 0.756D-06-0.160D-05-0.496D-05-0.714D-05 0.889D-05 0.922D-04 > Coeff: 0.109D-03-0.260D-03-0.229D-02-0.151D-02 0.998D-02 0.119D-01 > Coeff: -0.377D-02-0.126D+00-0.184D-01 0.260D+00 0.870D+00 > Gap= 0.157 Goal= None Shift= 0.000 > RMSDP=4.00D-09 MaxDP=1.11D-07 DE=-1.36D-12 OVMax= 5.08D-07 > > SCF Done: E(RwB97XD) = -799.169315305 A.U. after 17 cycles > NFock= 17 Conv=0.40D-08 -V/T= 2.0070 > KE= 7.935881759155D+02 PE=-2.855775318387D+03 EE= 7.874571223704D+02 > Leave Link 502 at Wed May 8 14:51:40 2019, MaxMem= 6710886400 cpu: 149.0 > (Enter /opt/apps/gaussian/09.d.01/g09/l801.exe) > DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 > Range of M.O.s used for correlation: 1 206 > NBasis= 206 NAE= 42 NBE= 42 NFC= 0 NFV= 0 > NROrb= 206 NOA= 42 NOB= 42 NVA= 164 NVB= 164 > > **** Warning!!: The largest alpha MO coefficient is 0.12765132D+02 > > Leave Link 801 at Wed May 8 14:51:40 2019, MaxMem= 6710886400 cpu: 0.3 > (Enter /opt/apps/gaussian/09.d.01/g09/l1002.exe) > Minotr: Closed shell wavefunction. > Direct CPHF calculation. > Differentiating once with respect to electric field. > with respect to dipole field. > Electric field/nuclear overlap derivatives assumed to be zero. > Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. > NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. > MDV= 6710886094 using IRadAn= 1. > Generate precomputed XC quadrature information. > Keep R1 and R3 ints in memory in canonical form, NReq=913652918. > FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 > NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T > wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 > NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 > Symmetry not used in FoFCou. > Solving linear equations separately, MaxMat= 0. > Doing perturbations at frequencies 0.000000 0.260000 > There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 6. > LinEq1: Iter= 0 NonCon= 6 RMS=4.85D-01 Max=4.06D+01 NDo= 6 > AX will form 6 AO Fock derivatives at one time. > LinEq1: Iter= 1 NonCon= 6 RMS=1.45D+01 Max=1.12D+03 NDo= 6 > LinEq1: Iter= 2 NonCon= 6 RMS=3.46D+02 Max=2.01D+04 NDo= 6 > LinEq1: Iter= 3 NonCon= 6 RMS=9.58D+03 Max=7.06D+05 NDo= 6 > LinEq1: Iter= 4 NonCon= 6 RMS=2.57D+05 Max=1.48D+07 NDo= 6 > LinEq1: Iter= 5 NonCon= 6 RMS=3.52D+06 Max=2.29D+08 NDo= 6 > LinEq1: Iter= 6 NonCon= 6 RMS=4.47D+07 Max=3.34D+09 NDo= 6 > LinEq1: Iter= 7 NonCon= 6 RMS=7.86D+08 Max=5.23D+10 NDo= 6 > LinEq1: Iter= 8 NonCon= 6 RMS=8.74D+09 Max=4.98D+11 NDo= 6 > LinEq1: Iter= 9 NonCon= 6 RMS=9.72D+10 Max=7.36D+12 NDo= 6 > LinEq1: Iter= 10 NonCon= 6 RMS=1.34D+12 Max=8.03D+13 NDo= 6 > LinEq1: Iter= 11 NonCon= 6 RMS=9.71D+12 Max=5.03D+14 NDo= 6 > LinEq1: Iter= 12 NonCon= 6 RMS=7.88D+13 Max=4.36D+15 NDo= 6 > LinEq1: Iter= 13 NonCon= 6 RMS=6.53D+14 Max=3.25D+16 NDo= 6 > LinEq1: Iter= 14 NonCon= 6 RMS=3.79D+15 Max=2.29D+17 NDo= 6 > LinEq1: Iter= 15 NonCon= 6 RMS=2.76D+16 Max=1.25D+18 NDo= 6 > LinEq1: Iter= 16 NonCon= 6 RMS=1.61D+17 Max=8.43D+18 NDo= 6 > LinEq1: Iter= 17 NonCon= 6 RMS=7.59D+17 Max=4.02D+19 NDo= 6 > LinEq1: Iter= 18 NonCon= 6 RMS=3.69D+18 Max=1.84D+20 NDo= 6 > LinEq1: Iter= 19 NonCon= 6 RMS=1.93D+19 Max=1.37D+21 NDo= 6 > LinEq1: Iter= 20 NonCon= 6 RMS=1.47D+20 Max=8.99D+21 NDo= 6 > LinEq1: Iter= 21 NonCon= 6 RMS=7.49D+20 Max=5.45D+22 NDo= 6 > LinEq1: Iter= 22 NonCon= 3 RMS=4.42D+21 Max=1.96D+23 NDo= 6 > LinEq1: Iter= 23 NonCon= 3 RMS=1.29D+22 Max=8.82D+23 NDo= 3 > LinEq1: Iter= 24 NonCon= 3 RMS=6.80D+22 Max=3.53D+24 NDo= 3 > LinEq1: Iter= 25 NonCon= 3 RMS=2.17D+23 Max=1.01D+25 NDo= 3 > LinEq1: Iter= 26 NonCon= 3 RMS=6.08D+23 Max=3.56D+25 NDo= 3 > LinEq1: Iter= 27 NonCon= 3 RMS=1.52D+24 Max=9.12D+25 NDo= 3 > LinEq1: Iter= 28 NonCon= 3 RMS=6.42D+24 Max=4.61D+26 NDo= 3 > LinEq1: Iter= 29 NonCon= 3 RMS=2.12D+25 Max=1.13D+27 NDo= 3 > LinEq1: Iter= 30 NonCon= 3 RMS=6.23D+25 Max=3.09D+27 NDo= 3 > LinEq1: Iter= 31 NonCon= 3 RMS=1.46D+26 Max=9.87D+27 NDo= 3 > LinEq1: Iter= 32 NonCon= 3 RMS=4.20D+26 Max=2.55D+28 NDo= 3 > LinEq1: Iter= 33 NonCon= 3 RMS=7.45D+26 Max=3.97D+28 NDo= 3 > LinEq1: Iter= 34 NonCon= 3 RMS=1.69D+27 Max=8.33D+28 NDo= 3 > LinEq1: Iter= 35 NonCon= 3 RMS=3.74D+27 Max=2.11D+29 NDo= 3 > LinEq1: Iter= 36 NonCon= 3 RMS=6.91D+27 Max=3.53D+29 NDo= 3 > LinEq1: Iter= 37 NonCon= 3 RMS=1.68D+28 Max=9.24D+29 NDo= 3 > LinEq1: Iter= 38 NonCon= 3 RMS=2.99D+28 Max=1.23D+30 NDo= 3 > LinEq1: Iter= 39 NonCon= 3 RMS=4.02D+28 Max=1.94D+30 NDo= 3 > LinEq1: Iter= 40 NonCon= 3 RMS=6.46D+28 Max=3.09D+30 NDo= 3 > LinEq1: Iter= 41 NonCon= 3 RMS=9.54D+28 Max=3.82D+30 NDo= 3 > LinEq1: Iter= 42 NonCon= 3 RMS=1.29D+29 Max=4.15D+30 NDo= 3 > LinEq1: Iter= 43 NonCon= 3 RMS=1.50D+29 Max=5.33D+30 NDo= 3 > LinEq1: Iter= 44 NonCon= 3 RMS=1.88D+29 Max=8.67D+30 NDo= 3 > LinEq1: Iter= 45 NonCon= 3 RMS=2.17D+29 Max=7.94D+30 NDo= 3 > LinEq1: Iter= 46 NonCon= 3 RMS=2.35D+29 Max=1.05D+31 NDo= 3 > LinEq1: Iter= 47 NonCon= 3 RMS=3.22D+29 Max=1.41D+31 NDo= 3 > LinEq1: Iter= 48 NonCon= 3 RMS=4.41D+29 Max=2.60D+31 NDo= 3 > LinEq1: Iter= 49 NonCon= 3 RMS=5.42D+29 Max=2.76D+31 NDo= 3 > LinEq1: Iter= 50 NonCon= 3 RMS=7.38D+29 Max=3.02D+31 NDo= 3 > LinEq1: Iter= 51 NonCon= 3 RMS=8.58D+29 Max=3.63D+31 NDo= 3 > LinEq1: Iter= 52 NonCon= 3 RMS=1.01D+30 Max=4.17D+31 NDo= 3 > LinEq1: Iter= 53 NonCon= 3 RMS=1.45D+30 Max=6.02D+31 NDo= 3 > LinEq1: Iter= 54 NonCon= 3 RMS=1.74D+30 Max=5.87D+31 NDo= 3 > LinEq1: Iter= 55 NonCon= 3 RMS=2.04D+30 Max=8.18D+31 NDo= 3 > LinEq1: Iter= 56 NonCon= 3 RMS=2.56D+30 Max=1.10D+32 NDo= 3 > LinEq1: Iter= 57 NonCon= 3 RMS=3.17D+30 Max=1.73D+32 NDo= 3 > LinEq1: Iter= 58 NonCon= 3 RMS=4.72D+30 Max=2.24D+32 NDo= 3 > LinEq1: Iter= 59 NonCon= 3 RMS=4.50D+30 Max=1.29D+32 NDo= 3 > LinEq1: Iter= 60 NonCon= 3 RMS=3.95D+30 Max=1.90D+32 NDo= 3 > LinEq1: Iter= 61 NonCon= 3 RMS=4.53D+30 Max=2.02D+32 NDo= 3 > LinEq1: Iter= 62 NonCon= 3 RMS=5.01D+30 Max=2.24D+32 NDo= 3> > -- Yours faithfully, Igors Mihailovs Research assistant Laboratory of Organic Materials Institute of Solid State Physics University of Latvia --------------96BDC5B20DEC8A53425CDD04 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit Dear Rafal,

It looks like Your CPHF equation are diverging from the very beginning… Maybe You can try disabling FMM by adding IOp(10/63=1) to the route section. Or to play with various options for IOp(10/8) (like, IOp(10/8=3) or =1 or =-1)…

With best wishes,
Igors Mihialovs
Research assistant
ISSP UL

On 5/16/19 1:40 AM, Rafal Gorniak edie]_[amu.edu.pl wrote:
Sent to CCL by: "Rafal  Gorniak" [edie++amu.edu.pl]
Hi all,
 I am interested in the calculation of polarizability in G09. I have issues with solving a linear eq. at CPHF . I tried simple basis set (sto-3g) basis set calculation checkpoint file moving to larger basis set DFT B3LYP but also get the same error. Any suggestions how to solve that problem?


 #p wb97xd/6-31++g(d,p) CPHF=RdFreq geom=connectivity polar integral=(grid=ultrafine,acc2e=12)
(.....)
 Cycle   3  Pass 1  IDiag  1:
 E= -799.137840038369     Delta-E=       -0.164694409092 Rises=F Damp=F
 DIIS: error= 9.30D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -799.137840038369     IErMin= 3 ErrMin= 9.30D-03
 ErrMax= 9.30D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-02 BMatP= 9.70D-02
 IDIUse=3 WtCom= 9.07D-01 WtEn= 9.30D-02
 Coeff-Com: -0.175D+00 0.520D+00 0.656D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.159D+00 0.471D+00 0.688D+00
 Gap=     0.144 Goal=   None    Shift=    0.000
 RMSDP=8.61D-04 MaxDP=3.67D-02 DE=-1.65D-01 OVMax= 5.53D-02

 Cycle   4  Pass 1  IDiag  1:
 E= -799.165908417679     Delta-E=       -0.028068379310 Rises=F Damp=F
 DIIS: error= 4.22D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -799.165908417679     IErMin= 4 ErrMin= 4.22D-03
 ErrMax= 4.22D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-03 BMatP= 4.74D-02
 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.22D-02
 Coeff-Com: -0.669D-01 0.140D+00 0.331D+00 0.596D+00
 Coeff-En:   0.000D+00 0.000D+00 0.122D-01 0.988D+00
 Coeff:     -0.641D-01 0.134D+00 0.318D+00 0.613D+00
 Gap=     0.156 Goal=   None    Shift=    0.000
 RMSDP=3.10D-04 MaxDP=1.22D-02 DE=-2.81D-02 OVMax= 1.28D-02

 Cycle   5  Pass 1  IDiag  1:
 E= -799.169148309937     Delta-E=       -0.003239892258 Rises=F Damp=F
 DIIS: error= 7.31D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -799.169148309937     IErMin= 5 ErrMin= 7.31D-04
 ErrMax= 7.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-04 BMatP= 5.08D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.31D-03
 Coeff-Com: -0.311D-01 0.608D-01 0.155D+00 0.333D+00 0.483D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.309D-01 0.603D-01 0.153D+00 0.331D+00 0.486D+00
 Gap=     0.157 Goal=   None    Shift=    0.000
 RMSDP=6.46D-05 MaxDP=2.70D-03 DE=-3.24D-03 OVMax= 3.81D-03

 Cycle   6  Pass 1  IDiag  1:
 E= -799.169304986942     Delta-E=       -0.000156677005 Rises=F Damp=F
 DIIS: error= 1.70D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -799.169304986942     IErMin= 6 ErrMin= 1.70D-04
 ErrMax= 1.70D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-06 BMatP= 2.29D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03
 Coeff-Com:  0.651D-03-0.248D-02-0.326D-02 0.152D-01 0.160D+00 0.830D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.650D-03-0.248D-02-0.325D-02 0.151D-01 0.160D+00 0.830D+00
 Gap=     0.157 Goal=   None    Shift=    0.000
 RMSDP=3.87D-05 MaxDP=8.15D-04 DE=-1.57D-04 OVMax= 1.25D-03

 Cycle   7  Pass 1  IDiag  1:
 E= -799.169311949231     Delta-E=       -0.000006962289 Rises=F Damp=F
 DIIS: error= 1.12D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -799.169311949231     IErMin= 7 ErrMin= 1.12D-04
 ErrMax= 1.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-06 BMatP= 9.20D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03
 Coeff-Com:  0.474D-02-0.993D-02-0.231D-01-0.365D-01 0.322D-01 0.497D+00
 Coeff-Com:  0.535D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.343D-01
 Coeff-En:   0.966D+00
 Coeff:      0.474D-02-0.992D-02-0.231D-01-0.365D-01 0.322D-01 0.497D+00
 Coeff:      0.536D+00
 Gap=     0.157 Goal=   None    Shift=    0.000
 RMSDP=1.31D-05 MaxDP=3.13D-04 DE=-6.96D-06 OVMax= 4.95D-04

 Cycle   8  Pass 1  IDiag  1:
 E= -799.169315053941     Delta-E=       -0.000003104710 Rises=F Damp=F
 DIIS: error= 1.37D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -799.169315053941     IErMin= 8 ErrMin= 1.37D-05
 ErrMax= 1.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-08 BMatP= 3.84D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.688D-03-0.134D-02-0.267D-02-0.666D-02-0.791D-02-0.179D-01
 Coeff-Com:  0.893D-01 0.947D+00
 Coeff:      0.688D-03-0.134D-02-0.267D-02-0.666D-02-0.791D-02-0.179D-01
 Coeff:      0.893D-01 0.947D+00
 Gap=     0.157 Goal=   None    Shift=    0.000
 RMSDP=5.72D-06 MaxDP=1.26D-04 DE=-3.10D-06 OVMax= 2.35D-04

 Cycle   9  Pass 1  IDiag  1:
 E= -799.169315256676     Delta-E=       -0.000000202735 Rises=F Damp=F
 DIIS: error= 8.08D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -799.169315256676     IErMin= 9 ErrMin= 8.08D-06
 ErrMax= 8.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 9.58D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-03 0.529D-03 0.140D-02 0.144D-02-0.432D-02-0.498D-01
 Coeff-Com: -0.239D-01 0.215D+00 0.860D+00
 Coeff:     -0.237D-03 0.529D-03 0.140D-02 0.144D-02-0.432D-02-0.498D-01
 Coeff:     -0.239D-01 0.215D+00 0.860D+00
 Gap=     0.157 Goal=   None    Shift=    0.000
 RMSDP=1.67D-06 MaxDP=3.74D-05 DE=-2.03D-07 OVMax= 1.26D-04

 Cycle  10  Pass 1  IDiag  1:
 E= -799.169315291027     Delta-E=       -0.000000034351 Rises=F Damp=F
 DIIS: error= 5.67D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -799.169315291027     IErMin=10 ErrMin= 5.67D-06
 ErrMax= 5.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-09 BMatP= 1.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.282D-03 0.580D-03 0.134D-02 0.223D-02-0.137D-03-0.212D-01
 Coeff-Com: -0.288D-01-0.828D-01 0.426D+00 0.703D+00
 Coeff:     -0.282D-03 0.580D-03 0.134D-02 0.223D-02-0.137D-03-0.212D-01
 Coeff:     -0.288D-01-0.828D-01 0.426D+00 0.703D+00
 Gap=     0.157 Goal=   None    Shift=    0.000
 RMSDP=7.36D-07 MaxDP=1.68D-05 DE=-3.44D-08 OVMax= 7.99D-05

 Cycle  11  Pass 1  IDiag  1:
 E= -799.169315301569     Delta-E=       -0.000000010541 Rises=F Damp=F
 DIIS: error= 1.73D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -799.169315301569     IErMin=11 ErrMin= 1.73D-06
 ErrMax= 1.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-10 BMatP= 4.24D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.643D-04 0.126D-03 0.224D-03 0.516D-03 0.670D-03 0.605D-03
 Coeff-Com: -0.566D-02-0.658D-01 0.624D-03 0.249D+00 0.819D+00
 Coeff:     -0.643D-04 0.126D-03 0.224D-03 0.516D-03 0.670D-03 0.605D-03
 Coeff:     -0.566D-02-0.658D-01 0.624D-03 0.249D+00 0.819D+00
 Gap=     0.157 Goal=   None    Shift=    0.000
 RMSDP=3.78D-07 MaxDP=1.09D-05 DE=-1.05D-08 OVMax= 4.73D-05

 Cycle  12  Pass 1  IDiag  1:
 E= -799.169315304306     Delta-E=       -0.000000002738 Rises=F Damp=F
 DIIS: error= 9.75D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -799.169315304306     IErMin=12 ErrMin= 9.75D-07
 ErrMax= 9.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 6.52D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.495D-04-0.105D-03-0.294D-03-0.424D-03 0.349D-03 0.655D-02
 Coeff-Com:  0.559D-02-0.136D-01-0.137D+00-0.774D-01 0.494D+00 0.722D+00
 Coeff:      0.495D-04-0.105D-03-0.294D-03-0.424D-03 0.349D-03 0.655D-02
 Coeff:      0.559D-02-0.136D-01-0.137D+00-0.774D-01 0.494D+00 0.722D+00
 Gap=     0.157 Goal=   None    Shift=    0.000
 RMSDP=2.46D-07 MaxDP=7.66D-06 DE=-2.74D-09 OVMax= 3.44D-05

 Cycle  13  Pass 1  IDiag  1:
 E= -799.169315305285     Delta-E=       -0.000000000979 Rises=F Damp=F
 DIIS: error= 3.63D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -799.169315305285     IErMin=13 ErrMin= 3.63D-07
 ErrMax= 3.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-11 BMatP= 3.06D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-04-0.244D-04-0.485D-04-0.100D-03-0.655D-04 0.531D-03
 Coeff-Com:  0.135D-02 0.891D-02-0.121D-01-0.434D-01-0.109D+00 0.779D-01
 Coeff-Com:  0.108D+01
 Coeff:      0.122D-04-0.244D-04-0.485D-04-0.100D-03-0.655D-04 0.531D-03
 Coeff:      0.135D-02 0.891D-02-0.121D-01-0.434D-01-0.109D+00 0.779D-01
 Coeff:      0.108D+01
 Gap=     0.157 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=3.62D-06 DE=-9.79D-10 OVMax= 1.72D-05

 Cycle  14  Pass 1  IDiag  1:
 E= -799.169315305468     Delta-E=       -0.000000000183 Rises=F Damp=F
 DIIS: error= 1.95D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -799.169315305468     IErMin=14 ErrMin= 1.95D-07
 ErrMax= 1.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-12 BMatP= 1.98D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.604D-05 0.128D-04 0.402D-04 0.562D-04-0.720D-04-0.841D-03
 Coeff-Com: -0.895D-03 0.271D-02 0.193D-01 0.121D-01-0.896D-01-0.931D-01
 Coeff-Com:  0.625D-01 0.109D+01
 Coeff:     -0.604D-05 0.128D-04 0.402D-04 0.562D-04-0.720D-04-0.841D-03
 Coeff:     -0.895D-03 0.271D-02 0.193D-01 0.121D-01-0.896D-01-0.931D-01
 Coeff:      0.625D-01 0.109D+01
 Gap=     0.157 Goal=   None    Shift=    0.000
 RMSDP=5.14D-08 MaxDP=1.10D-06 DE=-1.83D-10 OVMax= 7.11D-06

 Cycle  15  Pass 1  IDiag  1:
 E= -799.169315305487     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 9.34D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -799.169315305487     IErMin=15 ErrMin= 9.34D-08
 ErrMax= 9.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-12 BMatP= 3.72D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.503D-05 0.104D-04 0.281D-04 0.455D-04-0.308D-04-0.504D-03
 Coeff-Com: -0.720D-03 0.841D-05 0.115D-01 0.139D-01-0.282D-01-0.569D-01
 Coeff-Com: -0.159D+00 0.538D+00 0.681D+00
 Coeff:     -0.503D-05 0.104D-04 0.281D-04 0.455D-04-0.308D-04-0.504D-03
 Coeff:     -0.720D-03 0.841D-05 0.115D-01 0.139D-01-0.282D-01-0.569D-01
 Coeff:     -0.159D+00 0.538D+00 0.681D+00
 Gap=     0.157 Goal=   None    Shift=    0.000
 RMSDP=1.79D-08 MaxDP=3.73D-07 DE=-1.86D-11 OVMax= 2.42D-06

 Cycle  16  Pass 1  IDiag  1:
 E= -799.169315305490     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 5.05D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -799.169315305490     IErMin=16 ErrMin= 5.05D-08
 ErrMax= 5.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-13 BMatP= 1.63D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.269D-06-0.658D-06-0.405D-05-0.274D-05 0.113D-04 0.104D-03
 Coeff-Com:  0.215D-04-0.870D-03-0.269D-02 0.124D-02 0.209D-01 0.142D-01
 Coeff-Com: -0.890D-01-0.197D+00 0.282D+00 0.971D+00
 Coeff:      0.269D-06-0.658D-06-0.405D-05-0.274D-05 0.113D-04 0.104D-03
 Coeff:      0.215D-04-0.870D-03-0.269D-02 0.124D-02 0.209D-01 0.142D-01
 Coeff:     -0.890D-01-0.197D+00 0.282D+00 0.971D+00
 Gap=     0.157 Goal=   None    Shift=    0.000
 RMSDP=1.30D-08 MaxDP=3.15D-07 DE=-2.73D-12 OVMax= 1.79D-06

 Cycle  17  Pass 1  IDiag  1:
 E= -799.169315305491     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.65D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -799.169315305491     IErMin=17 ErrMin= 1.65D-08
 ErrMax= 1.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-14 BMatP= 3.44D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.756D-06-0.160D-05-0.496D-05-0.714D-05 0.889D-05 0.922D-04
 Coeff-Com:  0.109D-03-0.260D-03-0.229D-02-0.151D-02 0.998D-02 0.119D-01
 Coeff-Com: -0.377D-02-0.126D+00-0.184D-01 0.260D+00 0.870D+00
 Coeff:      0.756D-06-0.160D-05-0.496D-05-0.714D-05 0.889D-05 0.922D-04
 Coeff:      0.109D-03-0.260D-03-0.229D-02-0.151D-02 0.998D-02 0.119D-01
 Coeff:     -0.377D-02-0.126D+00-0.184D-01 0.260D+00 0.870D+00
 Gap=     0.157 Goal=   None    Shift=    0.000
 RMSDP=4.00D-09 MaxDP=1.11D-07 DE=-1.36D-12 OVMax= 5.08D-07

 SCF Done:  E(RwB97XD) =  -799.169315305     A.U. after   17 cycles
            NFock= 17  Conv=0.40D-08     -V/T= 2.0070
 KE= 7.935881759155D+02 PE=-2.855775318387D+03 EE= 7.874571223704D+02
 Leave Link  502 at Wed May  8 14:51:40 2019, MaxMem=  6710886400 cpu:       149.0
 (Enter /opt/apps/gaussian/09.d.01/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   206
 NBasis=   206 NAE=    42 NBE=    42 NFC=     0 NFV=     0
 NROrb=    206 NOA=    42 NOB=    42 NVA=   164 NVB=   164

 **** Warning!!: The largest alpha MO coefficient is  0.12765132D+02

 Leave Link  801 at Wed May  8 14:51:40 2019, MaxMem=  6710886400 cpu:         0.3
 (Enter /opt/apps/gaussian/09.d.01/g09/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    6710886094 using IRadAn=       1.
 Generate precomputed XC quadrature information.
 Keep R1 and R3 ints in memory in canonical form, NReq=913652918.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
          Solving linear equations separately, MaxMat=       0.
          Doing perturbations at frequencies    0.000000    0.260000
          There are     6 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=     6.
 LinEq1:  Iter=  0 NonCon=     6 RMS=4.85D-01 Max=4.06D+01 NDo=     6
 AX will form     6 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     6 RMS=1.45D+01 Max=1.12D+03 NDo=     6
 LinEq1:  Iter=  2 NonCon=     6 RMS=3.46D+02 Max=2.01D+04 NDo=     6
 LinEq1:  Iter=  3 NonCon=     6 RMS=9.58D+03 Max=7.06D+05 NDo=     6
 LinEq1:  Iter=  4 NonCon=     6 RMS=2.57D+05 Max=1.48D+07 NDo=     6
 LinEq1:  Iter=  5 NonCon=     6 RMS=3.52D+06 Max=2.29D+08 NDo=     6
 LinEq1:  Iter=  6 NonCon=     6 RMS=4.47D+07 Max=3.34D+09 NDo=     6
 LinEq1:  Iter=  7 NonCon=     6 RMS=7.86D+08 Max=5.23D+10 NDo=     6
 LinEq1:  Iter=  8 NonCon=     6 RMS=8.74D+09 Max=4.98D+11 NDo=     6
 LinEq1:  Iter=  9 NonCon=     6 RMS=9.72D+10 Max=7.36D+12 NDo=     6
 LinEq1:  Iter= 10 NonCon=     6 RMS=1.34D+12 Max=8.03D+13 NDo=     6
 LinEq1:  Iter= 11 NonCon=     6 RMS=9.71D+12 Max=5.03D+14 NDo=     6
 LinEq1:  Iter= 12 NonCon=     6 RMS=7.88D+13 Max=4.36D+15 NDo=     6
 LinEq1:  Iter= 13 NonCon=     6 RMS=6.53D+14 Max=3.25D+16 NDo=     6
 LinEq1:  Iter= 14 NonCon=     6 RMS=3.79D+15 Max=2.29D+17 NDo=     6
 LinEq1:  Iter= 15 NonCon=     6 RMS=2.76D+16 Max=1.25D+18 NDo=     6
 LinEq1:  Iter= 16 NonCon=     6 RMS=1.61D+17 Max=8.43D+18 NDo=     6
 LinEq1:  Iter= 17 NonCon=     6 RMS=7.59D+17 Max=4.02D+19 NDo=     6
 LinEq1:  Iter= 18 NonCon=     6 RMS=3.69D+18 Max=1.84D+20 NDo=     6
 LinEq1:  Iter= 19 NonCon=     6 RMS=1.93D+19 Max=1.37D+21 NDo=     6
 LinEq1:  Iter= 20 NonCon=     6 RMS=1.47D+20 Max=8.99D+21 NDo=     6
 LinEq1:  Iter= 21 NonCon=     6 RMS=7.49D+20 Max=5.45D+22 NDo=     6
 LinEq1:  Iter= 22 NonCon=     3 RMS=4.42D+21 Max=1.96D+23 NDo=     6
 LinEq1:  Iter= 23 NonCon=     3 RMS=1.29D+22 Max=8.82D+23 NDo=     3
 LinEq1:  Iter= 24 NonCon=     3 RMS=6.80D+22 Max=3.53D+24 NDo=     3
 LinEq1:  Iter= 25 NonCon=     3 RMS=2.17D+23 Max=1.01D+25 NDo=     3
 LinEq1:  Iter= 26 NonCon=     3 RMS=6.08D+23 Max=3.56D+25 NDo=     3
 LinEq1:  Iter= 27 NonCon=     3 RMS=1.52D+24 Max=9.12D+25 NDo=     3
 LinEq1:  Iter= 28 NonCon=     3 RMS=6.42D+24 Max=4.61D+26 NDo=     3
 LinEq1:  Iter= 29 NonCon=     3 RMS=2.12D+25 Max=1.13D+27 NDo=     3
 LinEq1:  Iter= 30 NonCon=     3 RMS=6.23D+25 Max=3.09D+27 NDo=     3
 LinEq1:  Iter= 31 NonCon=     3 RMS=1.46D+26 Max=9.87D+27 NDo=     3
 LinEq1:  Iter= 32 NonCon=     3 RMS=4.20D+26 Max=2.55D+28 NDo=     3
 LinEq1:  Iter= 33 NonCon=     3 RMS=7.45D+26 Max=3.97D+28 NDo=     3
 LinEq1:  Iter= 34 NonCon=     3 RMS=1.69D+27 Max=8.33D+28 NDo=     3
 LinEq1:  Iter= 35 NonCon=     3 RMS=3.74D+27 Max=2.11D+29 NDo=     3
 LinEq1:  Iter= 36 NonCon=     3 RMS=6.91D+27 Max=3.53D+29 NDo=     3
 LinEq1:  Iter= 37 NonCon=     3 RMS=1.68D+28 Max=9.24D+29 NDo=     3
 LinEq1:  Iter= 38 NonCon=     3 RMS=2.99D+28 Max=1.23D+30 NDo=     3
 LinEq1:  Iter= 39 NonCon=     3 RMS=4.02D+28 Max=1.94D+30 NDo=     3
 LinEq1:  Iter= 40 NonCon=     3 RMS=6.46D+28 Max=3.09D+30 NDo=     3
 LinEq1:  Iter= 41 NonCon=     3 RMS=9.54D+28 Max=3.82D+30 NDo=     3
 LinEq1:  Iter= 42 NonCon=     3 RMS=1.29D+29 Max=4.15D+30 NDo=     3
 LinEq1:  Iter= 43 NonCon=     3 RMS=1.50D+29 Max=5.33D+30 NDo=     3
 LinEq1:  Iter= 44 NonCon=     3 RMS=1.88D+29 Max=8.67D+30 NDo=     3
 LinEq1:  Iter= 45 NonCon=     3 RMS=2.17D+29 Max=7.94D+30 NDo=     3
 LinEq1:  Iter= 46 NonCon=     3 RMS=2.35D+29 Max=1.05D+31 NDo=     3
 LinEq1:  Iter= 47 NonCon=     3 RMS=3.22D+29 Max=1.41D+31 NDo=     3
 LinEq1:  Iter= 48 NonCon=     3 RMS=4.41D+29 Max=2.60D+31 NDo=     3
 LinEq1:  Iter= 49 NonCon=     3 RMS=5.42D+29 Max=2.76D+31 NDo=     3
 LinEq1:  Iter= 50 NonCon=     3 RMS=7.38D+29 Max=3.02D+31 NDo=     3
 LinEq1:  Iter= 51 NonCon=     3 RMS=8.58D+29 Max=3.63D+31 NDo=     3
 LinEq1:  Iter= 52 NonCon=     3 RMS=1.01D+30 Max=4.17D+31 NDo=     3
 LinEq1:  Iter= 53 NonCon=     3 RMS=1.45D+30 Max=6.02D+31 NDo=     3
 LinEq1:  Iter= 54 NonCon=     3 RMS=1.74D+30 Max=5.87D+31 NDo=     3
 LinEq1:  Iter= 55 NonCon=     3 RMS=2.04D+30 Max=8.18D+31 NDo=     3
 LinEq1:  Iter= 56 NonCon=     3 RMS=2.56D+30 Max=1.10D+32 NDo=     3
 LinEq1:  Iter= 57 NonCon=     3 RMS=3.17D+30 Max=1.73D+32 NDo=     3
 LinEq1:  Iter= 58 NonCon=     3 RMS=4.72D+30 Max=2.24D+32 NDo=     3
 LinEq1:  Iter= 59 NonCon=     3 RMS=4.50D+30 Max=1.29D+32 NDo=     3
 LinEq1:  Iter= 60 NonCon=     3 RMS=3.95D+30 Max=1.90D+32 NDo=     3
 LinEq1:  Iter= 61 NonCon=     3 RMS=4.53D+30 Max=2.02D+32 NDo=     3
 LinEq1:  Iter= 62 NonCon=     3 RMS=5.01D+30 Max=2.24D+32 NDo=     3E-mail to subscribers: CHEMISTRY:_:ccl.net or use:
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-- 
Yours faithfully,
Igors Mihailovs
Research assistant
Laboratory of Organic Materials
Institute of Solid State Physics
University of Latvia
--------------96BDC5B20DEC8A53425CDD04-- From owner-chemistry@ccl.net Fri May 17 19:29:00 2019 From: "Mo Fateh mo.fateh],[yahoo.com" To: CCL Subject: CCL:G: Balanced basis sets for Iodo-benzene Message-Id: <-53734-190517192720-19702-q0DGXfFJR59UBiPgADu6Fw() server.ccl.net> X-Original-From: "Mo Fateh" Date: Fri, 17 May 2019 19:27:19 -0400 Sent to CCL by: "Mo Fateh" [mo.fateh+*+yahoo.com] Dear CCL subscribers, I want to optimize Iodo-benzene with correct method using Gaussian 09. M06-2x/mixed basis set will be used: 6-31G(d) for C & H atoms and SDD for I-atom. The question: These mixed basis sets are not balanced where SDD is not polarized and crossponds to 6-31G not to the polarized 6-31G(d). How can I add the polarized function to the SDD basis set? I have checked https://bse.pnl.gov/bse/portal but not found the SDD. With thanks Mo From owner-chemistry@ccl.net Fri May 17 21:40:00 2019 From: "Eric V. Patterson eric.patterson*stonybrook.edu" To: CCL Subject: CCL:G: Balanced basis sets for Iodo-benzene Message-Id: <-53735-190517213539-20629-LyfSOwUtV2vChj9+FXN97g/a\server.ccl.net> X-Original-From: "Eric V. Patterson" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Fri, 17 May 2019 21:35:31 -0400 Mime-Version: 1.0 (Mac OS X Mail 12.4 \(3445.104.8\)) Sent to CCL by: "Eric V. Patterson" [eric.patterson::stonybrook.edu] You might consider def2-SVP. That will give you what you’re looking for (ECP on idoine with DZP) without having to mix and match. I don’t recall if it’s available in G09, but it can be obtained from EMSL, along with the rest of the def2 family. Cheers, Eric > On May 17, 2019, at 7:27 PM, Mo Fateh mo.fateh],[yahoo.com wrote: > > > Sent to CCL by: "Mo Fateh" [mo.fateh+*+yahoo.com] > Dear CCL subscribers, > > I want to optimize Iodo-benzene with correct method using Gaussian 09. > > M06-2x/mixed basis set will be used: 6-31G(d) for C & H atoms and SDD for > I-atom. > > The question: These mixed basis sets are not balanced where SDD is not > polarized and crossponds to 6-31G not to the polarized 6-31G(d). How can I > add the polarized function to the SDD basis set? I have checked > https://bse.pnl.gov/bse/portal but not found the SDD. > > With thanks > Mo> >