diff --git a/arc/testing/trsh/gaussian/l123_deltax.out b/arc/testing/trsh/gaussian/l123_deltax.out new file mode 100644 index 0000000000..21379120a0 --- /dev/null +++ b/arc/testing/trsh/gaussian/l123_deltax.out @@ -0,0 +1,37120 @@ + Entering Gaussian System, Link 0=/Local/ce_dana/g09/g09 + Initial command: + /Local/ce_dana/g09/l1.exe "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323138.inp" -scrdir="/storage/ce_dana/ronnp/scratch/g09/atsqE4/" + Entering Link 1 = /Local/ce_dana/g09/l1.exe PID= 3323139. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 8-Aug-2024 + ****************************************** + %mem=7168mb + %NProcShared=10 + Will use up to 10 processors via shared memory. + ---------------------------------------------------------------------- + #P irc=(CalcAll, maxpoints=50, stepsize=7) guess=mix wb97xd/6-311++g(3 + df,3pd) IOp(2/9=2000) + ---------------------------------------------------------------------- + 1/10=4,14=-1,18=10,26=3,38=1,39=7,42=50,44=3,71=1/1,23; + 2/9=2000,12=2,17=6,18=5,29=1,40=1/2; + 3/5=4,6=6,7=1616,11=2,16=1,25=1,30=1,71=2,74=-58,140=1/1,2,3; + 4/13=-1/1; + 5/5=2,38=5/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1,13=1/2; + 6/7=2,8=2,9=2,10=2,18=1,28=1/1; + 7/10=1,25=1/1,2,3,16; + 1/10=4,14=-1,18=10,26=3,39=7,42=50,44=3,71=1/23(2); + 2/9=2000,29=1/2; + 99/5=20/99; + 2/9=2000,29=1/2; + 3/5=4,6=6,7=1616,11=2,16=1,25=1,30=1,71=2,74=-58,140=1/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1,13=1/2; + 7/10=1,25=1/1,2,3,16; + 1/10=4,14=-1,18=10,26=3,39=7,42=50,44=3,71=1/23(-8); + 2/9=2000,29=1/2; + 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; + 99/5=20/99; + Leave Link 1 at Thu Aug 8 17:40:34 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l101.exe) + --- + TS1 + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 1.34836 -0.55517 0.04233 + H 1.59171 -1.01487 1.00012 + H 1.80406 -1.00486 -0.84064 + N 1.1507 0.80107 0.07511 + H 1.31623 1.25508 -0.83247 + H -0.08687 1.01309 0.23597 + C -1.35593 0.51789 0.04205 + H -1.71582 1.03105 -0.85399 + H -1.79152 0.83999 0.9933 + O -1.14494 -0.81045 -0.08213 + H 0.03231 -1.01965 -0.0773 + + NAtoms= 11 NQM= 11 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 1 1 14 1 1 12 1 1 16 + AtmWgt= 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 + NucSpn= 0 1 1 2 1 1 0 1 1 0 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 0.4037610 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 + AtZNuc= 6.0000000 1.0000000 1.0000000 7.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 8.0000000 + + Atom 11 + IAtWgt= 1 + AtmWgt= 1.0078250 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 2.7928460 + AtZNuc= 1.0000000 + Leave Link 101 at Thu Aug 8 17:40:34 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + ------------------------------------------------------------------------ + INPUT DATA FOR L123 + ------------------------------------------------------------------------ + GENERAL PARAMETERS: + Follow reaction path in both directions. + Maximum points per path = 50 + Step size = 0.070 bohr + Integration scheme = HPC + Redo corrector integration= Yes + DWI Weight Power = 2 + DWI will use Hessian update vectors when possible. + Max correction cycles = 20 + Initial Hessian = CalcFC + Hessian evaluation = Analytic at all predictor steps + = Update at all corrector steps + Hessian updating method = Bofill + ------------------------------------------------------------------------ + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 17:40:34 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.348355 -0.555174 0.042330 + 2 1 0 1.591706 -1.014866 1.000122 + 3 1 0 1.804059 -1.004862 -0.840635 + 4 7 0 1.150700 0.801069 0.075108 + 5 1 0 1.316225 1.255077 -0.832474 + 6 1 0 -0.086866 1.013087 0.235973 + 7 6 0 -1.355930 0.517892 0.042053 + 8 1 0 -1.715815 1.031049 -0.853985 + 9 1 0 -1.791520 0.839986 0.993300 + 10 8 0 -1.144944 -0.810451 -0.082132 + 11 1 0 0.032310 -1.019646 -0.077297 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.089909 0.000000 + 3 H 1.090648 1.852992 0.000000 + 4 N 1.370962 2.085128 2.127640 0.000000 + 5 H 2.010802 2.930348 2.312006 1.028215 0.000000 + 6 H 2.134666 2.741190 2.967625 1.265859 1.780113 + 7 C 2.909403 3.457716 3.617105 2.522791 2.906656 + 8 H 3.564915 4.308500 4.066279 3.022087 3.040381 + 9 H 3.565057 3.858334 4.437902 3.082410 3.628199 + 10 O 2.509422 2.949968 3.051187 2.809217 3.299511 + 11 H 1.400721 1.895408 1.929248 2.142201 2.719025 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.375989 0.000000 + 8 H 1.960053 1.093495 0.000000 + 9 H 1.873327 1.094694 1.858682 0.000000 + 10 O 2.132138 1.350715 2.076722 2.073296 0.000000 + 11 H 2.060181 2.074965 2.804378 2.816161 1.195706 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.3333050 4.9556120 3.8548941 + Leave Link 202 at Thu Aug 8 17:40:34 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.8408099003 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037708592 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.8370390411 Hartrees. + Leave Link 301 at Thu Aug 8 17:40:34 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.24D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 17:40:34 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 17:40:35 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.397205563972 + JPrj=0 DoOrth=F DoCkMO=T. + Mixing orbitals, IMix= 1 IMixAn= 0 NRI=1 NE= 17 Coef= 7.07106781D-01 7.07106781D-01 + Leave Link 401 at Thu Aug 8 17:40:36 2024, MaxMem= 939524096 cpu: 16.4 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.019661799075 + DIIS: error= 6.76D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.019661799075 IErMin= 1 ErrMin= 6.76D-02 + ErrMax= 6.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-01 BMatP= 5.02D-01 + IDIUse=3 WtCom= 3.24D-01 WtEn= 6.76D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.075 Goal= None Shift= 0.000 + GapD= 0.075 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=3.75D-03 MaxDP=1.38D-01 OVMax= 5.44D-01 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 8.36D-04 CP: 9.51D-01 + E= -210.078298235097 Delta-E= -0.058636436021 Rises=F Damp=T + DIIS: error= 4.87D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.078298235097 IErMin= 2 ErrMin= 4.87D-02 + ErrMax= 4.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-01 BMatP= 5.02D-01 + IDIUse=3 WtCom= 5.13D-01 WtEn= 4.87D-01 + Coeff-Com: -0.166D+01 0.266D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.853D+00 0.185D+01 + Gap= 0.256 Goal= None Shift= 0.000 + RMSDP=2.74D-03 MaxDP=8.79D-02 DE=-5.86D-02 OVMax= 1.16D-01 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.10D-03 CP: 8.05D-01 3.00D+00 + E= -210.268844757288 Delta-E= -0.190546522192 Rises=F Damp=F + DIIS: error= 4.33D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.268844757288 IErMin= 3 ErrMin= 4.33D-03 + ErrMax= 4.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-03 BMatP= 2.40D-01 + IDIUse=3 WtCom= 9.57D-01 WtEn= 4.33D-02 + Coeff-Com: -0.157D+00 0.240D+00 0.917D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.150D+00 0.230D+00 0.920D+00 + Gap= 0.299 Goal= None Shift= 0.000 + RMSDP=5.92D-04 MaxDP=2.11D-02 DE=-1.91D-01 OVMax= 1.13D-01 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 4.86D-04 CP: 7.82D-01 3.00D+00 1.25D+00 + E= -210.284211424886 Delta-E= -0.015366667597 Rises=F Damp=F + DIIS: error= 2.42D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.284211424886 IErMin= 4 ErrMin= 2.42D-03 + ErrMax= 2.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-03 BMatP= 3.57D-03 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02 + Coeff-Com: 0.116D+00-0.154D+00 0.285D+00 0.754D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.113D+00-0.151D+00 0.278D+00 0.760D+00 + Gap= 0.320 Goal= None Shift= 0.000 + RMSDP=2.52D-04 MaxDP=9.53D-03 DE=-1.54D-02 OVMax= 3.82D-02 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.59D-04 CP: 7.77D-01 3.00D+00 1.37D+00 1.30D+00 + E= -210.288821603787 Delta-E= -0.004610178902 Rises=F Damp=F + DIIS: error= 1.52D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.288821603787 IErMin= 5 ErrMin= 1.52D-03 + ErrMax= 1.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-04 BMatP= 2.19D-03 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02 + Coeff-Com: 0.188D+00-0.261D+00-0.194D+00 0.414D+00 0.853D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.185D+00-0.257D+00-0.191D+00 0.408D+00 0.856D+00 + Gap= 0.327 Goal= None Shift= 0.000 + RMSDP=2.55D-04 MaxDP=1.69D-02 DE=-4.61D-03 OVMax= 3.69D-02 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.05D-04 CP: 7.72D-01 3.00D+00 1.46D+00 1.69D+00 1.46D+00 + E= -210.291377865582 Delta-E= -0.002556261794 Rises=F Damp=F + DIIS: error= 5.26D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.291377865582 IErMin= 6 ErrMin= 5.26D-04 + ErrMax= 5.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 8.14D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.26D-03 + Coeff-Com: 0.464D-01-0.637D-01-0.954D-01-0.512D-01 0.261D+00 0.902D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.462D-01-0.633D-01-0.949D-01-0.509D-01 0.260D+00 0.903D+00 + Gap= 0.327 Goal= None Shift= 0.000 + RMSDP=1.08D-04 MaxDP=6.45D-03 DE=-2.56D-03 OVMax= 1.92D-02 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.93D-05 CP: 7.71D-01 3.00D+00 1.48D+00 1.84D+00 1.79D+00 + CP: 1.28D+00 + E= -210.291754236634 Delta-E= -0.000376371052 Rises=F Damp=F + DIIS: error= 2.64D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.291754236634 IErMin= 7 ErrMin= 2.64D-04 + ErrMax= 2.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-05 BMatP= 1.07D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.64D-03 + Coeff-Com: -0.143D-01 0.197D-01-0.596D-02-0.113D+00-0.481D-01 0.433D+00 + Coeff-Com: 0.728D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.142D-01 0.197D-01-0.594D-02-0.113D+00-0.480D-01 0.432D+00 + Coeff: 0.729D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.88D-05 MaxDP=1.83D-03 DE=-3.76D-04 OVMax= 4.83D-03 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.54D-05 CP: 7.70D-01 3.00D+00 1.49D+00 1.89D+00 1.91D+00 + CP: 1.47D+00 1.09D+00 + E= -210.291805930713 Delta-E= -0.000051694080 Rises=F Damp=F + DIIS: error= 6.58D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.291805930713 IErMin= 8 ErrMin= 6.58D-05 + ErrMax= 6.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 3.00D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.399D-02 0.539D-02 0.543D-02-0.142D-01-0.295D-01 0.198D-01 + Coeff-Com: 0.222D+00 0.795D+00 + Coeff: -0.399D-02 0.539D-02 0.543D-02-0.142D-01-0.295D-01 0.198D-01 + Coeff: 0.222D+00 0.795D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=7.69D-06 MaxDP=2.87D-04 DE=-5.17D-05 OVMax= 8.94D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 4.79D-06 CP: 7.70D-01 3.00D+00 1.49D+00 1.89D+00 1.91D+00 + CP: 1.49D+00 1.22D+00 1.12D+00 + E= -210.291808589626 Delta-E= -0.000002658912 Rises=F Damp=F + DIIS: error= 3.50D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.291808589626 IErMin= 9 ErrMin= 3.50D-05 + ErrMax= 3.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-07 BMatP= 2.08D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.558D-03-0.702D-03 0.257D-02 0.964D-02-0.689D-02-0.490D-01 + Coeff-Com: -0.281D-01 0.240D+00 0.832D+00 + Coeff: 0.558D-03-0.702D-03 0.257D-02 0.964D-02-0.689D-02-0.490D-01 + Coeff: -0.281D-01 0.240D+00 0.832D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.71D-06 MaxDP=1.13D-04 DE=-2.66D-06 OVMax= 5.30D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.93D-06 CP: 7.70D-01 3.00D+00 1.49D+00 1.89D+00 1.92D+00 + CP: 1.50D+00 1.27D+00 1.24D+00 1.08D+00 + E= -210.291809088989 Delta-E= -0.000000499363 Rises=F Damp=F + DIIS: error= 8.57D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.291809088989 IErMin=10 ErrMin= 8.57D-06 + ErrMax= 8.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 2.61D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.288D-03-0.403D-03-0.312D-03 0.985D-03-0.383D-04 0.137D-02 + Coeff-Com: -0.154D-01-0.449D-01 0.539D-01 0.100D+01 + Coeff: 0.288D-03-0.403D-03-0.312D-03 0.985D-03-0.383D-04 0.137D-02 + Coeff: -0.154D-01-0.449D-01 0.539D-01 0.100D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.20D-06 MaxDP=6.79D-05 DE=-4.99D-07 OVMax= 2.18D-04 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 5.91D-07 CP: 7.70D-01 3.00D+00 1.49D+00 1.89D+00 1.92D+00 + CP: 1.50D+00 1.27D+00 1.28D+00 1.21D+00 1.34D+00 + E= -210.291809145768 Delta-E= -0.000000056780 Rises=F Damp=F + DIIS: error= 4.14D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.291809145768 IErMin=11 ErrMin= 4.14D-06 + ErrMax= 4.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 1.60D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.162D-03 0.214D-03-0.513D-03-0.143D-02 0.111D-02 0.875D-02 + Coeff-Com: 0.221D-02-0.484D-01-0.127D+00 0.118D+00 0.105D+01 + Coeff: -0.162D-03 0.214D-03-0.513D-03-0.143D-02 0.111D-02 0.875D-02 + Coeff: 0.221D-02-0.484D-01-0.127D+00 0.118D+00 0.105D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=6.05D-07 MaxDP=3.65D-05 DE=-5.68D-08 OVMax= 1.12D-04 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 2.22D-07 CP: 7.70D-01 3.00D+00 1.49D+00 1.89D+00 1.91D+00 + CP: 1.50D+00 1.27D+00 1.29D+00 1.26D+00 1.52D+00 + CP: 1.39D+00 + E= -210.291809158196 Delta-E= -0.000000012428 Rises=F Damp=F + DIIS: error= 1.33D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.291809158196 IErMin=12 ErrMin= 1.33D-06 + ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 2.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.630D-04 0.847D-04 0.630D-04 0.219D-03-0.109D-03-0.149D-02 + Coeff-Com: 0.111D-02 0.720D-02 0.103D-01-0.951D-01-0.153D+00 0.123D+01 + Coeff: -0.630D-04 0.847D-04 0.630D-04 0.219D-03-0.109D-03-0.149D-02 + Coeff: 0.111D-02 0.720D-02 0.103D-01-0.951D-01-0.153D+00 0.123D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=2.04D-07 MaxDP=7.21D-06 DE=-1.24D-08 OVMax= 3.99D-05 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 7.69D-08 CP: 7.70D-01 3.00D+00 1.49D+00 1.89D+00 1.91D+00 + CP: 1.50D+00 1.27D+00 1.29D+00 1.26D+00 1.55D+00 + CP: 1.56D+00 1.56D+00 + E= -210.291809159706 Delta-E= -0.000000001510 Rises=F Damp=F + DIIS: error= 3.36D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -210.291809159706 IErMin=13 ErrMin= 3.36D-07 + ErrMax= 3.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-11 BMatP= 2.97D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-05 0.166D-05 0.161D-04 0.806D-04-0.120D-03-0.563D-03 + Coeff-Com: 0.631D-03 0.403D-02 0.104D-01-0.260D-01-0.123D+00 0.209D+00 + Coeff-Com: 0.926D+00 + Coeff: -0.135D-05 0.166D-05 0.161D-04 0.806D-04-0.120D-03-0.563D-03 + Coeff: 0.631D-03 0.403D-02 0.104D-01-0.260D-01-0.123D+00 0.209D+00 + Coeff: 0.926D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=5.73D-08 MaxDP=1.43D-06 DE=-1.51D-09 OVMax= 1.09D-05 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 2.01D-08 CP: 7.70D-01 3.00D+00 1.49D+00 1.89D+00 1.91D+00 + CP: 1.50D+00 1.27D+00 1.29D+00 1.26D+00 1.56D+00 + CP: 1.60D+00 1.74D+00 1.26D+00 + E= -210.291809159805 Delta-E= -0.000000000099 Rises=F Damp=F + DIIS: error= 8.98D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -210.291809159805 IErMin=14 ErrMin= 8.98D-08 + ErrMax= 8.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-12 BMatP= 2.84D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.230D-05 0.316D-05-0.518D-05-0.397D-04 0.265D-04 0.154D-03 + Coeff-Com: 0.493D-04-0.113D-02-0.207D-02 0.822D-02 0.242D-01-0.106D+00 + Coeff-Com: -0.967D-01 0.117D+01 + Coeff: -0.230D-05 0.316D-05-0.518D-05-0.397D-04 0.265D-04 0.154D-03 + Coeff: 0.493D-04-0.113D-02-0.207D-02 0.822D-02 0.242D-01-0.106D+00 + Coeff: -0.967D-01 0.117D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.74D-08 MaxDP=6.24D-07 DE=-9.94D-11 OVMax= 2.23D-06 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 6.13D-09 CP: 7.70D-01 3.00D+00 1.49D+00 1.89D+00 1.91D+00 + CP: 1.50D+00 1.27D+00 1.29D+00 1.26D+00 1.55D+00 + CP: 1.61D+00 1.78D+00 1.38D+00 1.34D+00 + E= -210.291809159812 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 2.15D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -210.291809159812 IErMin=15 ErrMin= 2.15D-08 + ErrMax= 2.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-13 BMatP= 2.39D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.953D-06 0.129D-05-0.117D-05 0.748D-07 0.956D-05-0.651D-05 + Coeff-Com: -0.345D-04-0.167D-03-0.174D-03 0.155D-02 0.386D-02-0.103D-01 + Coeff-Com: -0.274D-01-0.495D-01 0.108D+01 + Coeff: -0.953D-06 0.129D-05-0.117D-05 0.748D-07 0.956D-05-0.651D-05 + Coeff: -0.345D-04-0.167D-03-0.174D-03 0.155D-02 0.386D-02-0.103D-01 + Coeff: -0.274D-01-0.495D-01 0.108D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.28D-09 MaxDP=9.10D-08 DE=-6.42D-12 OVMax= 2.92D-07 + + SCF Done: E(RwB97XD) = -210.291809160 A.U. after 15 cycles + NFock= 15 Conv=0.33D-08 -V/T= 2.0055 + KE= 2.091380138172D+02 PE=-7.492915332327D+02 EE= 2.010246712146D+02 + Leave Link 502 at Thu Aug 8 17:41:56 2024, MaxMem= 939524096 cpu: 769.6 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.21792590D+02 + + Leave Link 801 at Thu Aug 8 17:41:56 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 17:41:57 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 17:41:57 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 17:42:52 2024, MaxMem= 939524096 cpu: 548.4 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 8.94D-02 1.06D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 1.46D-02 3.57D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 3.50D-04 4.04D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 4.39D-06 2.69D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 3.68D-08 3.09D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 3.13D-10 2.50D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 2.81D-12 2.65D-07. + 10 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.18D-14 1.79D-08. + 2 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 7.00D-16 3.31D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.11D-15 + Solved reduced A of dimension 222 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 17:46:24 2024, MaxMem= 939524096 cpu: 2085.9 + (Enter /Local/ce_dana/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Alpha occ. eigenvalues -- -19.26218 -14.46506 -10.34002 -10.32115 -1.11753 + Alpha occ. eigenvalues -- -1.00779 -0.77572 -0.72572 -0.61700 -0.58800 + Alpha occ. eigenvalues -- -0.54963 -0.52636 -0.52265 -0.44753 -0.38737 + Alpha occ. eigenvalues -- -0.36258 -0.33090 + Alpha virt. eigenvalues -- -0.00595 0.03928 0.05476 0.06126 0.07512 + Alpha virt. eigenvalues -- 0.08274 0.10107 0.10530 0.11822 0.12874 + Alpha virt. eigenvalues -- 0.15084 0.15955 0.16253 0.16750 0.17152 + Alpha virt. eigenvalues -- 0.19609 0.21803 0.23498 0.23774 0.24314 + Alpha virt. eigenvalues -- 0.25361 0.26870 0.27780 0.28391 0.29726 + Alpha virt. eigenvalues -- 0.31508 0.32038 0.32974 0.34638 0.35469 + Alpha virt. eigenvalues -- 0.37771 0.38818 0.40008 0.40569 0.43356 + Alpha virt. eigenvalues -- 0.43896 0.45428 0.45693 0.47760 0.50676 + Alpha virt. eigenvalues -- 0.53033 0.53852 0.56088 0.57963 0.59317 + Alpha virt. eigenvalues -- 0.59577 0.61217 0.62475 0.64283 0.64814 + Alpha virt. eigenvalues -- 0.66024 0.66744 0.67691 0.68459 0.70282 + Alpha virt. eigenvalues -- 0.70847 0.72082 0.76088 0.79984 0.81191 + Alpha virt. eigenvalues -- 0.81773 0.82831 0.85021 0.86331 0.88363 + Alpha virt. eigenvalues -- 0.89658 0.91924 0.92330 0.92827 0.94703 + Alpha virt. eigenvalues -- 0.96303 0.98223 1.00013 1.00670 1.01846 + Alpha virt. eigenvalues -- 1.03526 1.07261 1.08418 1.10384 1.12100 + Alpha virt. eigenvalues -- 1.13441 1.15607 1.20313 1.23235 1.27745 + Alpha virt. eigenvalues -- 1.29864 1.32472 1.34270 1.39750 1.44547 + Alpha virt. eigenvalues -- 1.46819 1.53946 1.55726 1.57272 1.60037 + Alpha virt. eigenvalues -- 1.63610 1.72513 1.75164 1.78540 1.78812 + Alpha virt. eigenvalues -- 1.80949 1.82000 1.90101 1.92027 1.94516 + Alpha virt. eigenvalues -- 1.96115 1.97958 2.01011 2.05105 2.06633 + Alpha virt. eigenvalues -- 2.10595 2.12168 2.13400 2.21344 2.24265 + Alpha virt. eigenvalues -- 2.25039 2.30962 2.34122 2.35574 2.39185 + Alpha virt. eigenvalues -- 2.41200 2.45217 2.47601 2.57371 2.59061 + Alpha virt. eigenvalues -- 2.64555 2.66939 2.69745 2.70612 2.74418 + Alpha virt. eigenvalues -- 2.77029 2.79608 2.80577 2.82799 2.84448 + Alpha virt. eigenvalues -- 2.88487 2.91423 2.97885 3.00852 3.04891 + Alpha virt. eigenvalues -- 3.07233 3.10291 3.12026 3.14521 3.16313 + Alpha virt. eigenvalues -- 3.18157 3.21446 3.23641 3.26516 3.29171 + Alpha virt. eigenvalues -- 3.31484 3.36282 3.36596 3.39039 3.40298 + Alpha virt. eigenvalues -- 3.42353 3.46376 3.48377 3.51576 3.53516 + Alpha virt. eigenvalues -- 3.54374 3.58610 3.63777 3.66837 3.69645 + Alpha virt. eigenvalues -- 3.73029 3.75468 3.81678 3.85450 3.95257 + Alpha virt. eigenvalues -- 3.97291 3.98776 3.99999 4.04137 4.12273 + Alpha virt. eigenvalues -- 4.18373 4.21467 4.24706 4.27552 4.34633 + Alpha virt. eigenvalues -- 4.37087 4.41162 4.46146 4.49632 4.53342 + Alpha virt. eigenvalues -- 4.59438 4.64556 4.68030 4.70079 4.73879 + Alpha virt. eigenvalues -- 4.77508 4.81838 4.83336 4.85520 4.88150 + Alpha virt. eigenvalues -- 4.90503 4.96378 4.99168 5.06926 5.15407 + Alpha virt. eigenvalues -- 5.23563 5.27593 5.32072 5.43163 5.48473 + Alpha virt. eigenvalues -- 5.50549 5.56380 5.60358 5.64778 5.72612 + Alpha virt. eigenvalues -- 5.75632 5.81221 5.89510 6.03949 6.29826 + Alpha virt. eigenvalues -- 6.38947 6.47663 6.52416 6.91153 7.19635 + Alpha virt. eigenvalues -- 7.58238 7.60185 7.66568 7.71438 7.92690 + Alpha virt. eigenvalues -- 7.93820 8.05353 8.21579 8.28790 8.40528 + Alpha virt. eigenvalues -- 8.42972 8.43500 8.48183 8.49624 8.55848 + Alpha virt. eigenvalues -- 8.59993 8.60414 8.64882 8.66111 8.72852 + Alpha virt. eigenvalues -- 8.73705 8.77964 8.97678 9.02624 9.41468 + Alpha virt. eigenvalues -- 9.67034 9.68411 9.69289 9.71876 9.87430 + Alpha virt. eigenvalues -- 9.98534 10.75226 10.85657 10.97500 11.56791 + Alpha virt. eigenvalues -- 11.72266 14.59006 14.67231 14.75324 15.10744 + Alpha virt. eigenvalues -- 15.37337 25.93268 26.05796 36.78706 50.41776 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.786505 0.468125 0.418196 0.158594 -0.042736 -0.035316 + 2 H 0.468125 0.758752 -0.094215 -0.105595 0.010018 0.000305 + 3 H 0.418196 -0.094215 0.779316 -0.056990 -0.023098 0.004942 + 4 N 0.158594 -0.105595 -0.056990 7.693227 0.277597 0.146743 + 5 H -0.042736 0.010018 -0.023098 0.277597 0.525207 -0.022475 + 6 H -0.035316 0.000305 0.004942 0.146743 -0.022475 0.586231 + 7 C -0.011814 0.006159 -0.001181 -0.142026 0.009520 0.107244 + 8 H 0.000871 -0.002224 -0.000085 -0.008499 -0.001568 -0.034317 + 9 H 0.000455 0.000568 -0.000892 0.002593 -0.001246 -0.000727 + 10 O -0.136465 -0.007034 0.000407 -0.057312 -0.004118 -0.011564 + 11 H 0.019220 -0.025299 -0.006514 -0.002489 -0.005428 -0.019684 + 7 8 9 10 11 + 1 C -0.011814 0.000871 0.000455 -0.136465 0.019220 + 2 H 0.006159 -0.002224 0.000568 -0.007034 -0.025299 + 3 H -0.001181 -0.000085 -0.000892 0.000407 -0.006514 + 4 N -0.142026 -0.008499 0.002593 -0.057312 -0.002489 + 5 H 0.009520 -0.001568 -0.001246 -0.004118 -0.005428 + 6 H 0.107244 -0.034317 -0.000727 -0.011564 -0.019684 + 7 C 4.578808 0.446245 0.408628 0.267329 -0.045977 + 8 H 0.446245 0.810525 -0.112867 -0.064101 -0.001950 + 9 H 0.408628 -0.112867 0.805574 -0.078974 0.004133 + 10 O 0.267329 -0.064101 -0.078974 8.588673 0.199355 + 11 H -0.045977 -0.001950 0.004133 0.199355 0.502247 + Mulliken charges: + 1 + 1 C 0.374364 + 2 H -0.009560 + 3 H -0.019886 + 4 N -0.905844 + 5 H 0.278327 + 6 H 0.278619 + 7 C 0.377066 + 8 H -0.032030 + 9 H -0.027247 + 10 O -0.696196 + 11 H 0.382387 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.344918 + 4 N -0.348898 + 7 C 0.317789 + 10 O -0.313809 + APT charges: + 1 + 1 C -0.321515 + 2 H 0.281108 + 3 H 0.273200 + 4 N -1.104519 + 5 H 0.577304 + 6 H 0.338831 + 7 C -0.375711 + 8 H 0.289068 + 9 H 0.291977 + 10 O -0.579660 + 11 H 0.329916 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.232793 + 4 N -0.188385 + 7 C 0.205335 + 10 O -0.249743 + Electronic spatial extent (au): = 345.7535 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.0032 Y= 1.0459 Z= -0.9419 Tot= 1.7284 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -27.1864 YY= -26.8234 ZZ= -25.2208 + XY= -4.4810 XZ= -2.4772 YZ= -2.0989 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7762 YY= -0.4132 ZZ= 1.1893 + XY= -4.4810 XZ= -2.4772 YZ= -2.0989 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -2.8261 YYY= -0.8745 ZZZ= -1.2206 XYY= 1.6378 + XXY= 1.4564 XXZ= -2.9450 XZZ= 0.3131 YZZ= 0.3369 + YYZ= -2.9667 XYZ= -2.7688 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -295.5562 YYYY= -120.6488 ZZZZ= -41.8835 XXXY= -5.3364 + XXXZ= -7.3068 YYYX= 0.4938 YYYZ= -4.7589 ZZZX= -2.8879 + ZZZY= -3.0535 XXYY= -69.2215 XXZZ= -50.0368 YYZZ= -25.7668 + XXYZ= -4.2364 YYXZ= -4.1930 ZZXY= -1.8950 + N-N= 1.288370390411D+02 E-N=-7.492915338459D+02 KE= 2.091380138172D+02 + Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 + Approx polarizability: 79.798 -6.211 59.743 0.034 0.350 40.636 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Aug 8 17:46:24 2024, MaxMem= 939524096 cpu: 1.3 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 17:46:24 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 17:46:24 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 17:48:41 2024, MaxMem= 939524096 cpu: 1364.7 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.94679701D-01 4.11487268D-01-3.70571184D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.002780523 0.020367417 -0.003244341 + 2 1 -0.001090881 0.001450017 -0.001767823 + 3 1 -0.002367836 0.001867325 0.001727650 + 4 7 0.003620722 -0.014635978 0.001115068 + 5 1 -0.004813418 -0.009017724 0.006205351 + 6 1 0.000078534 -0.004961206 -0.004604207 + 7 6 0.012213107 -0.038455207 -0.003652721 + 8 1 0.001659805 -0.001315142 0.001415076 + 9 1 0.001561023 -0.001049591 -0.001452755 + 10 8 0.003544187 0.035870884 0.003979242 + 11 1 -0.011624720 0.009879204 0.000279459 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.038455207 RMS 0.011106006 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.238736D+00 + 2 -0.191009D+00 0.516029D+00 + 3 -0.559991D-01 -0.252946D-01 0.636720D+00 + 4 -0.414079D-01 0.452928D-01 -0.556918D-01 0.474401D-01 + 5 0.309996D-01 -0.825713D-01 0.852572D-01 -0.338804D-01 0.106646D+00 + 6 -0.473197D-01 0.931447D-01 -0.273511D+00 0.565988D-01 -0.103881D+00 + 7 -0.794552D-01 0.628480D-01 0.100636D+00 0.379839D-02 -0.400427D-02 + 8 0.503967D-01 -0.845975D-01 -0.740829D-01 -0.639708D-02 0.580803D-02 + 9 0.945570D-01 -0.799402D-01 -0.240239D+00 0.122914D-01 -0.100019D-01 + 10 -0.100997D+00 0.982902D-03 0.177166D-01 0.310142D-02 0.620392D-02 + 11 0.832026D-01 -0.290830D+00 -0.188194D-01 -0.817210D-02 -0.250730D-01 + 12 0.107970D-01 0.306076D-01 -0.105067D+00 -0.711620D-03 0.297266D-01 + 13 0.812567D-03 0.429316D-02 -0.242168D-02 0.723961D-02 0.475244D-02 + 14 -0.304641D-02 -0.189455D-01 0.389253D-01 -0.158324D-03 -0.506827D-02 + 15 -0.272851D-03 -0.983399D-02 -0.606790D-03 -0.896076D-04 0.163754D-02 + 16 0.354460D-01 0.895931D-01 -0.472308D-03 -0.101502D-01 -0.144494D-02 + 17 0.192649D-01 -0.790154D-02 -0.728813D-02 -0.620318D-03 -0.105844D-02 + 18 0.760433D-03 -0.359187D-02 -0.780907D-03 -0.388780D-03 0.469885D-03 + 19 -0.358374D-01 -0.362151D-01 -0.157976D-02 0.401213D-02 -0.323698D-04 + 20 -0.493289D-01 -0.767462D-01 -0.299433D-02 0.132330D-01 0.255013D-02 + 21 -0.718029D-02 -0.155745D-01 0.305594D-02 0.150491D-02 0.901187D-03 + 22 0.557925D-02 0.934953D-02 -0.170855D-02 -0.246769D-02 -0.513010D-03 + 23 0.192881D-02 0.436646D-02 0.479253D-04 -0.958884D-03 -0.236311D-03 + 24 -0.539689D-03 -0.103232D-02 -0.239657D-04 0.398069D-03 -0.122312D-03 + 25 0.576894D-02 0.102652D-01 0.220221D-02 -0.126174D-02 -0.177014D-03 + 26 0.184318D-02 0.474405D-02 0.198835D-03 -0.532143D-03 -0.222563D-03 + 27 0.161965D-02 0.373921D-02 0.401730D-03 -0.535615D-03 -0.907522D-04 + 28 -0.920792D-01 -0.796031D-01 -0.668844D-02 0.104206D-01 0.323818D-02 + 29 0.651561D-01 0.591625D-01 0.375027D-02 -0.115564D-01 -0.224315D-02 + 30 0.389394D-02 0.558873D-02 -0.235525D-02 -0.129874D-02 -0.378771D-03 + 31 0.634338D-01 0.842027D-01 0.400720D-02 -0.207247D-01 -0.514218D-02 + 32 -0.940747D-02 -0.227098D-01 0.299795D-03 0.374986D-02 0.146862D-02 + 33 -0.316342D-03 0.218722D-02 -0.175926D-01 -0.120769D-01 -0.351715D-02 + 6 7 8 9 10 + 6 0.280152D+00 + 7 -0.768236D-02 0.834344D-01 + 8 0.826830D-02 -0.571286D-01 0.100859D+00 + 9 -0.144470D-01 -0.102917D+00 0.905572D-01 0.245695D+00 + 10 -0.875295D-03 0.120604D-01 0.223550D-01 0.304287D-02 0.172020D+00 + 11 0.360196D-02 -0.818120D-02 -0.237472D-01 -0.238913D-02 0.194814D-01 + 12 0.953685D-02 -0.133104D-02 -0.267182D-01 0.550011D-02 -0.762196D-01 + 13 -0.130641D-02 -0.507613D-02 -0.751097D-03 -0.180951D-02 -0.489152D-01 + 14 -0.177027D-02 -0.364201D-03 0.219609D-02 -0.337905D-03 -0.111274D-01 + 15 0.154194D-02 -0.406489D-03 -0.582666D-03 0.275075D-02 0.673469D-01 + 16 0.171419D-02 -0.926058D-02 -0.637176D-02 -0.509473D-02 0.300670D-01 + 17 0.270868D-03 0.135953D-02 -0.288667D-02 0.710973D-03 0.548619D-02 + 18 -0.336054D-03 0.905492D-03 -0.165785D-02 0.497993D-04 0.432746D-02 + 19 -0.220407D-03 0.438182D-02 0.137720D-02 0.125071D-02 -0.822568D-01 + 20 -0.790055D-03 0.783581D-02 0.374435D-02 0.284106D-02 -0.757930D-01 + 21 -0.622248D-03 0.277367D-02 0.801784D-03 0.937740D-03 -0.277904D-01 + 22 0.323096D-03 -0.119973D-03 -0.135201D-03 -0.162393D-03 0.542660D-02 + 23 -0.148544D-03 -0.197050D-03 -0.197692D-03 -0.457975D-04 0.282638D-02 + 24 -0.449418D-04 0.165302D-03 0.000000D+00 0.664253D-04 -0.727825D-03 + 25 0.252639D-03 -0.151368D-02 -0.717785D-03 -0.748763D-03 0.107763D-01 + 26 0.276327D-04 -0.689811D-03 -0.379474D-03 -0.756121D-04 0.473898D-02 + 27 0.102647D-03 -0.700182D-03 -0.766617D-04 -0.248638D-03 0.436358D-02 + 28 -0.101192D-02 0.696471D-02 0.331931D-02 0.256158D-02 -0.414118D-01 + 29 0.434331D-03 -0.530684D-02 -0.222160D-02 -0.127120D-02 0.377098D-01 + 30 0.139757D-02 -0.806209D-03 0.362135D-04 0.849240D-03 0.611590D-02 + 31 -0.472579D-03 -0.152142D-01 -0.594669D-02 -0.297142D-02 0.401293D-01 + 32 0.842523D-03 0.382868D-02 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22 -0.150945D-01 0.427719D-02 -0.103189D-01 -0.611918D-01 0.546046D-01 + 23 -0.452812D-02 0.223926D-02 -0.460002D-02 0.403500D-01 -0.849832D-01 + 24 0.163134D-02 0.595220D-03 -0.251797D-02 -0.677999D-01 0.904174D-01 + 25 -0.219192D-01 0.875614D-03 0.122661D-01 -0.737536D-01 0.453890D-01 + 26 -0.691061D-02 0.899136D-03 0.432538D-02 0.303106D-01 -0.529280D-01 + 27 -0.378461D-02 -0.957390D-04 -0.264482D-03 0.891015D-01 -0.477099D-01 + 28 0.379581D-01 -0.119023D-01 -0.185213D-02 -0.118478D+00 -0.960011D-02 + 29 -0.811923D-01 -0.217530D-01 0.205913D-02 0.680434D-01 -0.234580D+00 + 30 -0.666870D-02 -0.320432D-02 -0.167020D-02 0.578416D-02 -0.141500D-01 + 31 -0.782929D-01 0.219687D-03 0.223876D-02 0.352135D-01 0.113517D+00 + 32 0.753565D-02 -0.230711D-02 0.518977D-03 0.207758D-01 -0.174093D-01 + 33 -0.194837D-02 -0.820580D-03 0.287714D-02 0.341196D-02 0.132982D-02 + 21 22 23 24 25 + 21 0.616847D+00 + 22 -0.735556D-01 0.644085D-01 + 23 0.881634D-01 -0.508685D-01 0.113523D+00 + 24 -0.244956D+00 0.761201D-01 -0.102868D+00 0.247146D+00 + 25 0.100096D+00 0.606154D-02 -0.297859D-02 -0.110644D-01 0.791658D-01 + 26 -0.459378D-01 -0.577876D-02 0.536687D-02 0.947181D-02 -0.399888D-01 + 27 -0.256833D+00 0.119118D-01 -0.531571D-02 -0.155246D-01 -0.100891D+00 + 28 -0.556251D-02 0.777236D-02 0.214025D-01 -0.613237D-03 0.862725D-02 + 29 -0.761140D-02 -0.509216D-02 -0.353863D-01 0.376844D-02 -0.558241D-02 + 30 -0.895693D-01 0.486540D-03 0.236945D-01 0.146457D-01 -0.205737D-02 + 31 0.174413D-01 -0.102080D-01 -0.721950D-02 0.297503D-02 -0.114079D-01 + 32 -0.110357D-02 0.184893D-02 -0.207384D-02 -0.683833D-03 0.154747D-02 + 33 -0.157855D-02 -0.136661D-02 0.178505D-02 -0.281563D-03 0.133513D-02 + 26 27 28 29 30 + 26 0.761435D-01 + 27 0.649820D-01 0.264988D+00 + 28 0.239541D-01 0.576514D-02 0.163584D+00 + 29 -0.285954D-01 -0.132307D-01 0.215146D-01 0.361374D+00 + 30 -0.304075D-01 0.738104D-02 0.386409D-02 0.268828D-01 0.807071D-01 + 31 -0.693339D-02 -0.603415D-02 0.175403D-01 -0.823588D-01 -0.762708D-02 + 32 -0.196697D-02 0.542654D-03 -0.130637D-01 -0.332079D-01 -0.204147D-02 + 33 -0.259837D-02 -0.784135D-03 0.402914D-03 -0.388912D-02 -0.162159D-01 + 31 32 33 + 31 -0.187463D-01 + 32 -0.445602D-02 0.893365D-01 + 33 -0.121498D-02 0.409767D-02 0.414344D-01 + Leave Link 716 at Thu Aug 8 17:48:41 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + ******** Start new reaction path calculation ******** + Current Structure is TS -> form Hessian eigenvectors. + Diagonalizing Hessian. + Supplied step size of 0.0700 bohr. + Integration on MW PES will use step size of 0.0771 sqrt(amu)*bohr. + Point Number: 0 Path Number: 1 + Calculating another point on the path. + Point Number 1 in FORWARD path direction. + Using LQA Reaction Path Following. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 17:48:42 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.368618 -0.535215 0.036284 + 2 1 0 1.605248 -0.998235 0.994174 + 3 1 0 1.818610 -0.988990 -0.847734 + 4 7 0 1.170452 0.817277 0.069043 + 5 1 0 1.333566 1.271665 -0.839259 + 6 1 0 -0.092333 1.029804 0.228192 + 7 6 0 -1.335995 0.538167 0.036435 + 8 1 0 -1.701279 1.047052 -0.859624 + 9 1 0 -1.778153 0.855596 0.985921 + 10 8 0 -1.125458 -0.794314 -0.088385 + 11 1 0 0.025059 -1.001231 -0.084090 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.089924 0.000000 + 3 H 1.090822 1.854247 0.000000 + 4 N 1.367325 2.083506 2.126779 0.000000 + 5 H 2.008138 2.930483 2.312120 1.028634 0.000000 + 6 H 2.149533 2.753443 2.980746 1.290397 1.797537 + 7 C 2.909825 3.453795 3.614622 2.522150 2.903690 + 8 H 3.567981 4.307306 4.066353 3.026889 3.043214 + 9 H 3.569080 3.857999 4.438636 3.088108 3.631418 + 10 O 2.510595 2.944533 3.046645 2.809486 3.298315 + 11 H 1.427169 1.913023 1.949391 2.154611 2.729199 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.350989 0.000000 + 8 H 1.942253 1.093306 0.000000 + 9 H 1.856473 1.094435 1.857041 0.000000 + 10 O 2.120135 1.354774 2.077741 2.074210 0.000000 + 11 H 2.058252 2.058334 2.788756 2.800768 1.168984 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.3324395 4.9547853 3.8543191 + Leave Link 202 at Thu Aug 8 17:48:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.8524878590 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037741746 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.8487136844 Hartrees. + Leave Link 301 at Thu Aug 8 17:48:42 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.24D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 17:48:42 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 17:48:42 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= 0.033124 0.033336 -0.011666 + Rot= 1.000000 0.000021 0.000022 0.000003 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.397363100266 + Leave Link 401 at Thu Aug 8 17:48:44 2024, MaxMem= 939524096 cpu: 16.1 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.291669535535 + DIIS: error= 1.72D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.291669535535 IErMin= 1 ErrMin= 1.72D-03 + ErrMax= 1.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-04 BMatP= 6.10D-04 + IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.31D-04 MaxDP=4.34D-03 OVMax= 1.91D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.30D-04 CP: 1.00D+00 + E= -210.292477295358 Delta-E= -0.000807759822 Rises=F Damp=F + DIIS: error= 8.14D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.292477295358 IErMin= 2 ErrMin= 8.14D-04 + ErrMax= 8.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 6.10D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.14D-03 + Coeff-Com: 0.220D+00 0.780D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.218D+00 0.782D+00 + Gap= 0.327 Goal= None Shift= 0.000 + RMSDP=5.76D-05 MaxDP=2.77D-03 DE=-8.08D-04 OVMax= 5.66D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.74D-05 CP: 1.00D+00 1.03D+00 + E= -210.292587639978 Delta-E= -0.000110344621 Rises=F Damp=F + DIIS: error= 5.57D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.292587639978 IErMin= 3 ErrMin= 5.57D-04 + ErrMax= 5.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 1.77D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.57D-03 + Coeff-Com: -0.717D-01 0.443D+00 0.629D+00 + Coeff-En: 0.000D+00 0.230D+00 0.770D+00 + Coeff: -0.713D-01 0.441D+00 0.630D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=3.03D-05 MaxDP=1.45D-03 DE=-1.10D-04 OVMax= 5.05D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.81D-05 CP: 1.00D+00 1.11D+00 9.11D-01 + E= -210.292697642642 Delta-E= -0.000110002664 Rises=F Damp=F + DIIS: error= 1.72D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.292697642642 IErMin= 4 ErrMin= 1.72D-04 + ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-06 BMatP= 1.04D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 + Coeff-Com: -0.249D-01 0.656D-02 0.177D+00 0.841D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.249D-01 0.655D-02 0.177D+00 0.842D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=1.39D-05 MaxDP=4.87D-04 DE=-1.10D-04 OVMax= 2.71D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 9.35D-06 CP: 1.00D+00 1.12D+00 1.03D+00 1.26D+00 + E= -210.292707533022 Delta-E= -0.000009890380 Rises=F Damp=F + DIIS: error= 1.36D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.292707533022 IErMin= 5 ErrMin= 1.36D-04 + ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-06 BMatP= 6.17D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 + Coeff-Com: -0.932D-03-0.106D+00-0.298D-01 0.500D+00 0.637D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.930D-03-0.106D+00-0.297D-01 0.499D+00 0.638D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=8.57D-06 MaxDP=4.12D-04 DE=-9.89D-06 OVMax= 8.01D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.86D-06 CP: 1.00D+00 1.13D+00 1.11D+00 1.47D+00 1.03D+00 + E= -210.292711605115 Delta-E= -0.000004072093 Rises=F Damp=F + DIIS: error= 1.89D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.292711605115 IErMin= 6 ErrMin= 1.89D-05 + ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-08 BMatP= 2.83D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.558D-02-0.335D-01-0.409D-01-0.311D-01 0.485D-01 0.105D+01 + Coeff: 0.558D-02-0.335D-01-0.409D-01-0.311D-01 0.485D-01 0.105D+01 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=4.96D-06 MaxDP=2.17D-04 DE=-4.07D-06 OVMax= 7.74D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.14D-06 CP: 1.00D+00 1.13D+00 1.15D+00 1.60D+00 1.25D+00 + CP: 1.42D+00 + E= -210.292712097327 Delta-E= -0.000000492212 Rises=F Damp=F + DIIS: error= 6.34D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.292712097327 IErMin= 7 ErrMin= 6.34D-06 + ErrMax= 6.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-09 BMatP= 9.48D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D-02 0.136D-01 0.132D-01-0.268D-01-0.784D-01-0.149D+00 + Coeff-Com: 0.123D+01 + Coeff: -0.109D-02 0.136D-01 0.132D-01-0.268D-01-0.784D-01-0.149D+00 + Coeff: 0.123D+01 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=1.29D-06 MaxDP=7.54D-05 DE=-4.92D-07 OVMax= 1.85D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.53D-07 CP: 1.00D+00 1.13D+00 1.16D+00 1.62D+00 1.31D+00 + CP: 1.62D+00 1.36D+00 + E= -210.292712134543 Delta-E= -0.000000037216 Rises=F Damp=F + DIIS: error= 1.89D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.292712134543 IErMin= 8 ErrMin= 1.89D-06 + ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-10 BMatP= 8.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.583D-03 0.455D-02 0.482D-02 0.309D-03-0.184D-01-0.100D+00 + Coeff-Com: 0.143D+00 0.966D+00 + Coeff: -0.583D-03 0.455D-02 0.482D-02 0.309D-03-0.184D-01-0.100D+00 + Coeff: 0.143D+00 0.966D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=2.78D-07 MaxDP=1.64D-05 DE=-3.72D-08 OVMax= 4.48D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.14D-07 CP: 1.00D+00 1.13D+00 1.16D+00 1.62D+00 1.32D+00 + CP: 1.65D+00 1.46D+00 1.36D+00 + E= -210.292712137652 Delta-E= -0.000000003109 Rises=F Damp=F + DIIS: error= 6.12D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.292712137652 IErMin= 9 ErrMin= 6.12D-07 + ErrMax= 6.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 8.23D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.399D-04-0.131D-02-0.106D-02 0.591D-02 0.845D-02-0.351D-03 + Coeff-Com: -0.187D+00 0.282D+00 0.893D+00 + Coeff: 0.399D-04-0.131D-02-0.106D-02 0.591D-02 0.845D-02-0.351D-03 + Coeff: -0.187D+00 0.282D+00 0.893D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=1.07D-07 MaxDP=4.96D-06 DE=-3.11D-09 OVMax= 1.62D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.50D-08 CP: 1.00D+00 1.13D+00 1.16D+00 1.62D+00 1.32D+00 + CP: 1.65D+00 1.48D+00 1.56D+00 1.30D+00 + E= -210.292712138087 Delta-E= -0.000000000435 Rises=F Damp=F + DIIS: error= 2.77D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.292712138087 IErMin=10 ErrMin= 2.77D-07 + ErrMax= 2.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 1.51D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.709D-04-0.988D-03-0.809D-03 0.229D-02 0.500D-02 0.950D-02 + Coeff-Com: -0.858D-01 0.108D-01 0.369D+00 0.691D+00 + Coeff: 0.709D-04-0.988D-03-0.809D-03 0.229D-02 0.500D-02 0.950D-02 + Coeff: -0.858D-01 0.108D-01 0.369D+00 0.691D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=2.64D-08 MaxDP=1.07D-06 DE=-4.35D-10 OVMax= 3.54D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.51D-08 CP: 1.00D+00 1.13D+00 1.16D+00 1.62D+00 1.32D+00 + CP: 1.65D+00 1.48D+00 1.59D+00 1.44D+00 1.15D+00 + E= -210.292712138133 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 7.17D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.292712138133 IErMin=11 ErrMin= 7.17D-08 + ErrMax= 7.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-12 BMatP= 2.85D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.184D-04-0.142D-03-0.821D-04-0.189D-03 0.353D-03 0.333D-02 + Coeff-Com: 0.150D-02-0.454D-01-0.113D-01 0.225D+00 0.827D+00 + Coeff: 0.184D-04-0.142D-03-0.821D-04-0.189D-03 0.353D-03 0.333D-02 + Coeff: 0.150D-02-0.454D-01-0.113D-01 0.225D+00 0.827D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=1.32D-08 MaxDP=4.55D-07 DE=-4.55D-11 OVMax= 1.26D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 5.17D-09 CP: 1.00D+00 1.13D+00 1.16D+00 1.62D+00 1.32D+00 + CP: 1.65D+00 1.48D+00 1.60D+00 1.51D+00 1.29D+00 + CP: 1.05D+00 + E= -210.292712138135 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.90D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.292712138135 IErMin=12 ErrMin= 1.90D-08 + ErrMax= 1.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-13 BMatP= 2.78D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.454D-05 0.817D-04 0.681D-04-0.276D-03-0.411D-03-0.594D-03 + Coeff-Com: 0.898D-02-0.892D-02-0.385D-01-0.394D-01 0.124D+00 0.955D+00 + Coeff: -0.454D-05 0.817D-04 0.681D-04-0.276D-03-0.411D-03-0.594D-03 + Coeff: 0.898D-02-0.892D-02-0.385D-01-0.394D-01 0.124D+00 0.955D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=4.05D-09 MaxDP=1.08D-07 DE=-1.99D-12 OVMax= 3.55D-07 + + SCF Done: E(RwB97XD) = -210.292712138 A.U. after 12 cycles + NFock= 12 Conv=0.40D-08 -V/T= 2.0055 + KE= 2.091464682767D+02 PE=-7.493218494578D+02 EE= 2.010339553585D+02 + Leave Link 502 at Thu Aug 8 17:49:47 2024, MaxMem= 939524096 cpu: 608.9 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.20073012D+02 + + Leave Link 801 at Thu Aug 8 17:49:47 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 17:49:47 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 17:49:47 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 17:50:40 2024, MaxMem= 939524096 cpu: 522.8 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.03D-02 1.04D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 1.56D-02 3.79D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 3.68D-04 4.02D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 4.59D-06 2.96D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 3.84D-08 3.39D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 3.06D-10 2.88D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 2.64D-12 2.70D-07. + 9 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 1.99D-14 1.79D-08. + 2 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.08D-16 3.63D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 + Solved reduced A of dimension 221 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 17:54:06 2024, MaxMem= 939524096 cpu: 2030.8 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 17:54:06 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 17:54:06 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 17:56:25 2024, MaxMem= 939524096 cpu: 1381.6 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 4.49625674D-01 3.74493995D-01-3.73714900D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.002830744 0.027351311 -0.003059982 + 2 1 -0.002419438 0.001151255 -0.001742726 + 3 1 -0.003409044 0.001373401 0.001478031 + 4 7 0.008363845 -0.020395787 0.001176002 + 5 1 -0.005116441 -0.009330738 0.006034808 + 6 1 -0.006421204 -0.005173309 -0.004999581 + 7 6 0.016438980 -0.030617798 -0.002085240 + 8 1 0.000597564 -0.001785136 0.001547727 + 9 1 0.000177860 -0.001627991 -0.001806640 + 10 8 0.007114706 0.029103343 0.003358874 + 11 1 -0.018157571 0.009951448 0.000098726 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.030617798 RMS 0.011123170 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.232235D+00 + 2 -0.190466D+00 0.518827D+00 + 3 -0.562517D-01 -0.257078D-01 0.637308D+00 + 4 -0.406987D-01 0.448696D-01 -0.540088D-01 0.458655D-01 + 5 0.305572D-01 -0.834372D-01 0.861468D-01 -0.333744D-01 0.107501D+00 + 6 -0.452768D-01 0.941352D-01 -0.274159D+00 0.542125D-01 -0.105021D+00 + 7 -0.786165D-01 0.622451D-01 0.993994D-01 0.383346D-02 -0.369210D-02 + 8 0.501599D-01 -0.853527D-01 -0.748305D-01 -0.618813D-02 0.602720D-02 + 9 0.927844D-01 -0.805938D-01 -0.241006D+00 0.120095D-01 -0.101527D-01 + 10 -0.101553D+00 0.842184D-03 0.169373D-01 0.283080D-02 0.582974D-02 + 11 0.846612D-01 -0.295732D+00 -0.194023D-01 -0.827511D-02 -0.251629D-01 + 12 0.103791D-01 0.309220D-01 -0.108035D+00 -0.114494D-02 0.297557D-01 + 13 0.818466D-03 0.453268D-02 -0.212246D-02 0.797353D-02 0.482206D-02 + 14 -0.278501D-02 -0.192007D-01 0.392135D-01 0.409794D-05 -0.508445D-02 + 15 0.298843D-04 -0.101943D-01 -0.572737D-03 0.553855D-04 0.164352D-02 + 16 0.351305D-01 0.895555D-01 -0.516906D-03 -0.101897D-01 -0.167833D-02 + 17 0.180174D-01 -0.699171D-02 -0.675611D-02 -0.720383D-03 -0.100716D-02 + 18 0.812804D-03 -0.321706D-02 -0.528289D-03 -0.402928D-03 0.421261D-03 + 19 -0.352723D-01 -0.360349D-01 -0.148142D-02 0.392167D-02 0.454782D-04 + 20 -0.478563D-01 -0.755643D-01 -0.293906D-02 0.130880D-01 0.261909D-02 + 21 -0.721528D-02 -0.157823D-01 0.306372D-02 0.154354D-02 0.903254D-03 + 22 0.546072D-02 0.922836D-02 -0.160212D-02 -0.244104D-02 -0.524081D-03 + 23 0.177870D-02 0.417784D-02 0.883513D-04 -0.927575D-03 -0.231847D-03 + 24 -0.508569D-03 -0.992532D-03 -0.288492D-04 0.383298D-03 -0.118646D-03 + 25 0.572130D-02 0.102795D-01 0.211709D-02 -0.130166D-02 -0.200691D-03 + 26 0.171229D-02 0.460706D-02 0.144054D-03 -0.532457D-03 -0.223268D-03 + 27 0.158999D-02 0.373482D-02 0.371386D-03 -0.537359D-03 -0.970321D-04 + 28 -0.903871D-01 -0.787071D-01 -0.665980D-02 0.103818D-01 0.324758D-02 + 29 0.639361D-01 0.581740D-01 0.378110D-02 -0.114913D-01 -0.229504D-02 + 30 0.393313D-02 0.562556D-02 -0.260955D-02 -0.135487D-02 -0.411362D-03 + 31 0.671625D-01 0.836549D-01 0.418948D-02 -0.201757D-01 -0.503248D-02 + 32 -0.971544D-02 -0.195069D-01 0.262001D-03 0.354767D-02 0.129410D-02 + 33 -0.276986D-03 0.207016D-02 -0.138040D-01 -0.107552D-01 -0.306964D-02 + 6 7 8 9 10 + 6 0.280559D+00 + 7 -0.736484D-02 0.810566D-01 + 8 0.847634D-02 -0.569376D-01 0.101788D+00 + 9 -0.144136D-01 -0.101236D+00 0.916030D-01 0.246334D+00 + 10 -0.102261D-02 0.128829D-01 0.221148D-01 0.340167D-02 0.163735D+00 + 11 0.360762D-02 -0.754297D-02 -0.242220D-01 -0.251493D-02 0.195772D-01 + 12 0.953434D-02 -0.960301D-03 -0.269383D-01 0.569405D-02 -0.723135D-01 + 13 -0.129035D-02 -0.562302D-02 -0.949521D-03 -0.197476D-02 -0.488240D-01 + 14 -0.179325D-02 -0.473776D-03 0.215969D-02 -0.332666D-03 -0.114056D-01 + 15 0.154941D-02 -0.497417D-03 -0.597712D-03 0.278531D-02 0.649439D-01 + 16 0.169437D-02 -0.878135D-02 -0.643628D-02 -0.493007D-02 0.395074D-01 + 17 0.264962D-03 0.133248D-02 -0.262192D-02 0.660550D-03 0.480536D-02 + 18 -0.314659D-03 0.904199D-03 -0.154031D-02 0.350305D-04 0.356678D-02 + 19 -0.225735D-03 0.425464D-02 0.144771D-02 0.121735D-02 -0.833585D-01 + 20 -0.719262D-03 0.746808D-02 0.375837D-02 0.271390D-02 -0.750701D-01 + 21 -0.614967D-03 0.274776D-02 0.857882D-03 0.937406D-03 -0.277403D-01 + 22 0.313943D-03 -0.809724D-04 -0.132250D-03 -0.153680D-03 0.533445D-02 + 23 -0.157753D-03 -0.173484D-03 -0.191246D-03 -0.358687D-04 0.272618D-02 + 24 -0.435520D-04 0.156646D-03 0.282837D-05 0.613356D-04 -0.770804D-03 + 25 0.255289D-03 -0.144854D-02 -0.722967D-03 -0.731638D-03 0.106543D-01 + 26 0.208744D-04 -0.649895D-03 -0.373075D-03 -0.617150D-04 0.462043D-02 + 27 0.101983D-03 -0.680748D-03 -0.841844D-04 -0.241506D-03 0.440670D-02 + 28 -0.878499D-03 0.684637D-02 0.334557D-02 0.245017D-02 -0.411142D-01 + 29 0.342414D-03 -0.507153D-02 -0.219858D-02 -0.115218D-02 0.375502D-01 + 30 0.141734D-02 -0.766839D-03 0.591856D-04 0.886473D-03 0.610030D-02 + 31 -0.417224D-03 -0.143236D-01 -0.570123D-02 -0.283720D-02 0.399052D-01 + 32 0.844001D-03 0.349560D-02 0.122630D-02 -0.133537D-03 -0.115902D-01 + 33 -0.361614D-02 0.829784D-02 0.299184D-02 -0.107255D-02 0.249056D-02 + 11 12 13 14 15 + 11 0.496863D+00 + 12 -0.145980D+00 0.441690D+00 + 13 -0.183909D-01 0.460390D-01 0.539402D-01 + 14 -0.103240D+00 0.110186D+00 0.174434D-01 0.125634D+00 + 15 0.155850D+00 -0.326004D+00 -0.583286D-01 -0.145562D+00 0.323986D+00 + 16 -0.635001D-01 0.207380D-01 -0.841987D-02 -0.237339D-02 -0.630264D-02 + 17 -0.309610D-01 0.643047D-02 -0.702793D-02 0.180762D-02 0.808888D-03 + 18 0.807531D-02 -0.227880D-01 0.176004D-01 -0.293161D-02 -0.371324D-02 + 19 0.526426D-01 0.163906D-02 0.328804D-02 0.822295D-03 0.409490D-02 + 20 0.564912D-01 0.461202D-02 -0.905643D-04 0.118851D-02 0.266549D-02 + 21 0.997080D-02 -0.467781D-02 0.328884D-02 0.173115D-02 0.299045D-02 + 22 -0.769470D-02 -0.165263D-02 -0.189746D-03 0.140241D-03 0.182118D-04 + 23 -0.271106D-02 -0.820562D-03 0.218411D-03 0.200945D-03 0.171363D-03 + 24 0.461155D-03 0.126524D-02 -0.524565D-03 -0.640682D-05 0.162222D-03 + 25 -0.812781D-02 -0.388992D-03 -0.456332D-03 -0.373191D-03 -0.112638D-02 + 26 -0.281382D-02 0.232854D-03 0.193298D-04 -0.146607D-03 -0.283916D-03 + 27 -0.263729D-02 0.899036D-03 -0.790895D-03 -0.116090D-03 -0.192924D-03 + 28 0.387647D-01 0.298613D-02 -0.963619D-03 0.112754D-02 0.161589D-03 + 29 -0.591762D-01 -0.677046D-02 -0.114158D-02 -0.213543D-02 -0.411350D-02 + 30 -0.546126D-02 0.546782D-02 -0.162007D-02 -0.558896D-03 -0.724683D-03 + 31 -0.821140D-01 -0.532106D-02 -0.154370D-02 -0.212662D-02 -0.304889D-02 + 32 -0.933522D-02 -0.163030D-02 0.564611D-03 -0.118334D-02 -0.387892D-03 + 33 -0.196957D-02 -0.304525D-02 -0.276605D-03 0.170145D-03 -0.265667D-03 + 16 17 18 19 20 + 16 -0.102902D-01 + 17 -0.609910D-02 0.877465D-01 + 18 -0.175792D-01 0.660654D-03 0.575987D-01 + 19 0.401146D-01 -0.218403D-02 -0.682928D-02 0.287834D+00 + 20 0.739954D-01 -0.254931D-01 -0.316054D-02 -0.173649D+00 0.425126D+00 + 21 0.174182D-01 0.170512D-02 -0.288949D-01 -0.287948D-01 -0.329501D-01 + 22 -0.151370D-01 0.467675D-02 -0.115633D-01 -0.626750D-01 0.544356D-01 + 23 -0.450295D-02 0.254628D-02 -0.512602D-02 0.403725D-01 -0.845163D-01 + 24 0.154116D-02 0.600347D-03 -0.257237D-02 -0.695564D-01 0.898347D-01 + 25 -0.224847D-01 0.891223D-03 0.134640D-01 -0.753123D-01 0.451774D-01 + 26 -0.709487D-02 0.106481D-02 0.484571D-02 0.300744D-01 -0.524869D-01 + 27 -0.379882D-02 -0.441959D-04 -0.792798D-04 0.911089D-01 -0.469996D-01 + 28 0.379743D-01 -0.131554D-01 -0.185215D-02 -0.117260D+00 -0.811832D-02 + 29 -0.797324D-01 -0.239062D-01 0.152776D-02 0.638333D-01 -0.232994D+00 + 30 -0.657106D-02 -0.358501D-02 -0.161345D-02 0.533666D-02 -0.142315D-01 + 31 -0.774239D-01 -0.536329D-03 0.187872D-02 0.344652D-01 0.110620D+00 + 32 0.786645D-02 -0.218416D-02 0.444843D-03 0.226299D-01 -0.181292D-01 + 33 -0.169310D-02 -0.745671D-03 0.287040D-02 0.349085D-02 0.117387D-02 + 21 22 23 24 25 + 21 0.615751D+00 + 22 -0.746634D-01 0.666248D-01 + 23 0.873566D-01 -0.510556D-01 0.112668D+00 + 24 -0.244602D+00 0.779882D-01 -0.101800D+00 0.247138D+00 + 25 0.101490D+00 0.590041D-02 -0.316179D-02 -0.113336D-01 0.819912D-01 + 26 -0.449955D-01 -0.606026D-02 0.515678D-02 0.926375D-02 -0.397968D-01 + 27 -0.255837D+00 0.121592D-01 -0.511424D-02 -0.155943D-01 -0.102942D+00 + 28 -0.562690D-02 0.726490D-02 0.216494D-01 -0.302797D-03 0.814908D-02 + 29 -0.760512D-02 -0.488970D-02 -0.348128D-01 0.347954D-02 -0.556869D-02 + 30 -0.860572D-01 0.491098D-03 0.234658D-01 0.145196D-01 -0.213701D-02 + 31 0.175528D-01 -0.100615D-01 -0.692379D-02 0.292747D-02 -0.114129D-01 + 32 -0.119182D-02 0.187571D-02 -0.228644D-02 -0.724886D-03 0.160370D-02 + 33 -0.205888D-02 -0.133556D-02 0.197220D-02 -0.304867D-03 0.133347D-02 + 26 27 28 29 30 + 26 0.755008D-01 + 27 0.636604D-01 0.264077D+00 + 28 0.243637D-01 0.548583D-02 0.180674D+00 + 29 -0.281243D-01 -0.128720D-01 0.191181D-01 0.364528D+00 + 30 -0.300177D-01 0.733799D-02 0.413312D-02 0.273843D-01 0.786837D-01 + 31 -0.665591D-02 -0.600105D-02 -0.156545D-02 -0.765424D-01 -0.754446D-02 + 32 -0.216153D-02 0.569318D-03 -0.116358D-01 -0.370594D-01 -0.226906D-02 + 33 -0.280879D-02 -0.842344D-03 0.103303D-03 -0.400190D-02 -0.173081D-01 + 31 32 33 + 31 -0.502605D-02 + 32 -0.864222D-02 0.893258D-01 + 33 -0.137854D-02 0.421734D-02 0.394474D-01 + Leave Link 716 at Thu Aug 8 17:56:25 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 1 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000367758 + Cycle 3 NS= 96 Truncation Error = 0.000000613 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000002227 at pt -1 + Maximum DWI gradient std dev = 0.005230793 at pt -1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.292712 + Old End Point Energy = -210.292712 + Corrected End Point Energy = -210.293216 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.077136 + New End-Start Dist. = 0.066110 + New End-Old End Dist. = 0.039630 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 17:56:25 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.367797 -0.534802 0.036084 + 2 1 0 1.606347 -0.996876 0.992988 + 3 1 0 1.818484 -0.987070 -0.846420 + 4 7 0 1.170160 0.817061 0.069172 + 5 1 0 1.330819 1.266347 -0.835868 + 6 1 0 -0.083386 1.026747 0.225631 + 7 6 0 -1.335792 0.534931 0.036032 + 8 1 0 -1.698609 1.046804 -0.858896 + 9 1 0 -1.775059 0.855684 0.985446 + 10 8 0 -1.125654 -0.792090 -0.088151 + 11 1 0 0.026662 -0.994659 -0.083641 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.089075 0.000000 + 3 H 1.089255 1.851626 0.000000 + 4 N 1.366635 2.081842 2.124505 0.000000 + 5 H 2.001451 2.922808 2.305605 1.023116 0.000000 + 6 H 2.140162 2.745739 2.970162 1.280556 1.784423 + 7 C 2.907528 3.452300 3.611739 2.522001 2.899309 + 8 H 3.564451 4.304513 4.062849 3.023892 3.037460 + 9 H 3.565430 3.855638 4.434527 3.084699 3.623853 + 10 O 2.509767 2.945272 3.046463 2.808003 3.290973 + 11 H 1.422830 1.911685 1.947438 2.147852 2.716398 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.358805 0.000000 + 8 H 1.945648 1.092953 0.000000 + 9 H 1.862348 1.094178 1.855793 0.000000 + 10 O 2.119658 1.349282 2.074574 2.071110 0.000000 + 11 H 2.047886 2.051888 2.783011 2.795159 1.169994 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.3916416 4.9583134 3.8605074 + Leave Link 202 at Thu Aug 8 17:56:25 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 129.0410257640 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037749462 Hartrees. + Nuclear repulsion after empirical dispersion term = 129.0372508178 Hartrees. + Leave Link 301 at Thu Aug 8 17:56:25 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.23D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 17:56:26 2024, MaxMem= 939524096 cpu: 1.6 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 17:56:26 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= 0.000399 0.000039 0.000047 + Rot= 1.000000 0.000018 -0.000006 0.000030 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.395949724753 + Leave Link 401 at Thu Aug 8 17:56:27 2024, MaxMem= 939524096 cpu: 15.7 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.293122399060 + DIIS: error= 3.86D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.293122399060 IErMin= 1 ErrMin= 3.86D-04 + ErrMax= 3.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-05 BMatP= 7.55D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.86D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + RMSDP=4.55D-05 MaxDP=3.15D-03 OVMax= 4.99D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 4.46D-05 CP: 1.00D+00 + E= -210.293196634068 Delta-E= -0.000074235008 Rises=F Damp=F + DIIS: error= 1.97D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.293196634068 IErMin= 2 ErrMin= 1.97D-04 + ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 7.55D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 + Coeff-Com: 0.147D+00 0.853D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.147D+00 0.853D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=1.68D-05 MaxDP=1.21D-03 DE=-7.42D-05 OVMax= 1.64D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.66D-05 CP: 1.00D+00 1.06D+00 + E= -210.293204280577 Delta-E= -0.000007646509 Rises=F Damp=F + DIIS: error= 1.52D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.293204280577 IErMin= 3 ErrMin= 1.52D-04 + ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-06 BMatP= 1.32D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 + Coeff-Com: -0.417D-01 0.448D+00 0.593D+00 + Coeff-En: 0.000D+00 0.261D+00 0.739D+00 + Coeff: -0.416D-01 0.448D+00 0.593D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=7.99D-06 MaxDP=4.79D-04 DE=-7.65D-06 OVMax= 1.35D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 7.08D-06 CP: 1.00D+00 1.11D+00 8.18D-01 + E= -210.293212973758 Delta-E= -0.000008693181 Rises=F Damp=F + DIIS: error= 4.31D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.293212973758 IErMin= 4 ErrMin= 4.31D-05 + ErrMax= 4.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-07 BMatP= 8.46D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.213D-01 0.370D-01 0.189D+00 0.795D+00 + Coeff: -0.213D-01 0.370D-01 0.189D+00 0.795D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=3.62D-06 MaxDP=1.61D-04 DE=-8.69D-06 OVMax= 5.70D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.44D-06 CP: 1.00D+00 1.11D+00 9.33D-01 1.26D+00 + E= -210.293213718524 Delta-E= -0.000000744766 Rises=F Damp=F + DIIS: error= 3.33D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.293213718524 IErMin= 5 ErrMin= 3.33D-05 + ErrMax= 3.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 5.10D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.174D-02-0.947D-01-0.239D-01 0.451D+00 0.669D+00 + Coeff: -0.174D-02-0.947D-01-0.239D-01 0.451D+00 0.669D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=2.27D-06 MaxDP=1.09D-04 DE=-7.45D-07 OVMax= 2.77D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.14D-06 CP: 1.00D+00 1.11D+00 9.95D-01 1.50D+00 1.06D+00 + E= -210.293213997734 Delta-E= -0.000000279210 Rises=F Damp=F + DIIS: error= 6.16D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.293213997734 IErMin= 6 ErrMin= 6.16D-06 + ErrMax= 6.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 2.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.403D-02-0.423D-01-0.411D-01-0.113D-01 0.180D+00 0.911D+00 + Coeff: 0.403D-02-0.423D-01-0.411D-01-0.113D-01 0.180D+00 0.911D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=1.28D-06 MaxDP=6.47D-05 DE=-2.79D-07 OVMax= 2.08D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 4.00D-07 CP: 1.00D+00 1.11D+00 1.02D+00 1.63D+00 1.28D+00 + CP: 1.30D+00 + E= -210.293214041137 Delta-E= -0.000000043403 Rises=F Damp=F + DIIS: error= 2.09D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.293214041137 IErMin= 7 ErrMin= 2.09D-06 + ErrMax= 2.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-09 BMatP= 1.38D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.864D-03 0.209D-02-0.348D-02-0.598D-01-0.525D-01 0.196D+00 + Coeff-Com: 0.917D+00 + Coeff: 0.864D-03 0.209D-02-0.348D-02-0.598D-01-0.525D-01 0.196D+00 + Coeff: 0.917D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=4.69D-07 MaxDP=2.94D-05 DE=-4.34D-08 OVMax= 6.17D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.28D-07 CP: 1.00D+00 1.11D+00 1.03D+00 1.67D+00 1.37D+00 + CP: 1.52D+00 1.18D+00 + E= -210.293214046183 Delta-E= -0.000000005046 Rises=F Damp=F + DIIS: error= 7.41D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.293214046183 IErMin= 8 ErrMin= 7.41D-07 + ErrMax= 7.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 1.75D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.451D-03 0.715D-02 0.673D-02-0.680D-02-0.355D-01-0.971D-01 + Coeff-Com: 0.158D+00 0.968D+00 + Coeff: -0.451D-03 0.715D-02 0.673D-02-0.680D-02-0.355D-01-0.971D-01 + Coeff: 0.158D+00 0.968D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=1.34D-07 MaxDP=6.34D-06 DE=-5.05D-09 OVMax= 2.33D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 5.40D-08 CP: 1.00D+00 1.11D+00 1.03D+00 1.67D+00 1.40D+00 + CP: 1.58D+00 1.34D+00 1.21D+00 + E= -210.293214046812 Delta-E= -0.000000000629 Rises=F Damp=F + DIIS: error= 3.29D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.293214046812 IErMin= 9 ErrMin= 3.29D-07 + ErrMax= 3.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-11 BMatP= 1.60D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.175D-03 0.130D-02 0.148D-02 0.299D-02-0.586D-02-0.340D-01 + Coeff-Com: -0.595D-01 0.172D+00 0.922D+00 + Coeff: -0.175D-03 0.130D-02 0.148D-02 0.299D-02-0.586D-02-0.340D-01 + Coeff: -0.595D-01 0.172D+00 0.922D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=4.47D-08 MaxDP=2.42D-06 DE=-6.29D-10 OVMax= 5.84D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.87D-08 CP: 1.00D+00 1.11D+00 1.03D+00 1.68D+00 1.40D+00 + CP: 1.59D+00 1.37D+00 1.36D+00 1.27D+00 + E= -210.293214046891 Delta-E= -0.000000000079 Rises=F Damp=F + DIIS: error= 1.34D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.293214046891 IErMin=10 ErrMin= 1.34D-07 + ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-12 BMatP= 2.50D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.300D-04-0.111D-02-0.756D-03 0.374D-02 0.596D-02 0.779D-02 + Coeff-Com: -0.656D-01-0.122D+00 0.447D+00 0.725D+00 + Coeff: 0.300D-04-0.111D-02-0.756D-03 0.374D-02 0.596D-02 0.779D-02 + Coeff: -0.656D-01-0.122D+00 0.447D+00 0.725D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=1.60D-08 MaxDP=4.77D-07 DE=-7.94D-11 OVMax= 2.39D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 9.52D-09 CP: 1.00D+00 1.11D+00 1.03D+00 1.68D+00 1.40D+00 + CP: 1.59D+00 1.37D+00 1.39D+00 1.46D+00 1.11D+00 + E= -210.293214046902 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 3.45D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.293214046902 IErMin=11 ErrMin= 3.45D-08 + ErrMax= 3.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-13 BMatP= 8.17D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.207D-04-0.310D-03-0.225D-03 0.360D-04 0.151D-02 0.486D-02 + Coeff-Com: -0.405D-02-0.368D-01-0.408D-01 0.126D+00 0.950D+00 + Coeff: 0.207D-04-0.310D-03-0.225D-03 0.360D-04 0.151D-02 0.486D-02 + Coeff: -0.405D-02-0.368D-01-0.408D-01 0.126D+00 0.950D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=5.49D-09 MaxDP=1.96D-07 DE=-1.10D-11 OVMax= 7.57D-07 + + SCF Done: E(RwB97XD) = -210.293214047 A.U. after 11 cycles + NFock= 11 Conv=0.55D-08 -V/T= 2.0053 + KE= 2.091760133819D+02 PE=-7.497085286066D+02 EE= 2.012020503600D+02 + Leave Link 502 at Thu Aug 8 17:57:19 2024, MaxMem= 939524096 cpu: 498.6 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.20891972D+02 + + Leave Link 801 at Thu Aug 8 17:57:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Thu Aug 8 17:57:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 17:57:19 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Thu Aug 8 17:57:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Thu Aug 8 17:57:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Thu Aug 8 17:57:19 2024, MaxMem= 939524096 cpu: 1.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 17:57:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 17:57:41 2024, MaxMem= 939524096 cpu: 215.6 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 4.31029460D-01 3.79069158D-01-3.74362595D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.001521401 0.024837675 -0.002372033 + 2 1 -0.002049438 0.000863268 -0.001282751 + 3 1 -0.002869548 0.001047801 0.000685909 + 4 7 0.006147088 -0.019775158 0.004116672 + 5 1 -0.004152183 -0.006991894 0.002453015 + 6 1 -0.005229577 -0.004593406 -0.004384606 + 7 6 0.014651776 -0.029298769 -0.002253918 + 8 1 0.000679552 -0.001524312 0.001147757 + 9 1 0.000484881 -0.001356982 -0.001414930 + 10 8 0.006311851 0.028093999 0.003208628 + 11 1 -0.015495803 0.008697778 0.000096257 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.029298769 RMS 0.010251969 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Thu Aug 8 17:57:41 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0000019022 + Magnitude of corrector gradient = 0.0590278730 + Magnitude of analytic gradient = 0.0588930753 + Magnitude of difference = 0.0002382831 + Angle between gradients (degrees)= 0.1909 + Pt 1 Step number 2 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000367377 + Cycle 3 NS= 96 Truncation Error = 0.000000626 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000630 at pt 62 + Maximum DWI gradient std dev = 0.003014457 at pt 19 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.292712 + Old End Point Energy = -210.293214 + Corrected End Point Energy = -210.293214 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.066110 + New End-Start Dist. = 0.066113 + New End-Old End Dist. = 0.000115 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 1 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.367800 -0.534798 0.036084 + 2 1 1.606342 -0.996875 0.992985 + 3 1 1.818480 -0.987069 -0.846419 + 4 7 1.170163 0.817058 0.069174 + 5 1 1.330813 1.266342 -0.835887 + 6 1 -0.083416 1.026746 0.225627 + 7 6 -1.335791 0.534928 0.036032 + 8 1 -1.698611 1.046801 -0.858893 + 9 1 -1.775063 0.855681 0.985441 + 10 8 -1.125659 -0.792087 -0.088150 + 11 1 0.026693 -0.994665 -0.083641 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.06611 + NET REACTION COORDINATE UP TO THIS POINT = 0.06611 + # OF POINTS ALONG THE PATH = 1 + # OF STEPS = 2 + + Calculating another point on the path. + Point Number 2 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 17:57:41 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.368259 -0.531447 0.035850 + 2 1 0 1.602593 -0.996097 0.991484 + 3 1 0 1.813813 -0.986136 -0.846254 + 4 7 0 1.170944 0.814694 0.069757 + 5 1 0 1.325115 1.257435 -0.834867 + 6 1 0 -0.095154 1.020342 0.219410 + 7 6 0 -1.333831 0.531858 0.035829 + 8 1 0 -1.698309 1.044392 -0.857455 + 9 1 0 -1.775052 0.853481 0.983441 + 10 8 0 -1.124956 -0.789815 -0.087886 + 11 1 0 0.001422 -0.983016 -0.083643 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088140 0.000000 + 3 H 1.087827 1.849863 0.000000 + 4 N 1.360948 2.077225 2.120223 0.000000 + 5 H 1.990003 2.913925 2.296207 1.018889 0.000000 + 6 H 2.140869 2.746719 2.967448 1.291392 1.784623 + 7 C 2.903775 3.445360 3.604170 2.520922 2.890428 + 8 H 3.561614 4.298618 4.056867 3.024086 3.031005 + 9 H 3.563195 3.850907 4.428535 3.084674 3.616692 + 10 O 2.509618 2.940597 3.041386 2.805433 3.279033 + 11 H 1.444450 1.928682 1.966303 2.150134 2.708528 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.344113 0.000000 + 8 H 1.931404 1.092471 0.000000 + 9 H 1.853009 1.093657 1.852360 0.000000 + 10 O 2.105134 1.343783 2.070092 2.066588 0.000000 + 11 H 2.028451 2.022874 2.756493 2.768980 1.142835 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.4941062 4.9631264 3.8710383 + Leave Link 202 at Thu Aug 8 17:57:41 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 129.3718680659 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037800278 Hartrees. + Nuclear repulsion after empirical dispersion term = 129.3680880381 Hartrees. + Leave Link 301 at Thu Aug 8 17:57:41 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.21D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 17:57:42 2024, MaxMem= 939524096 cpu: 1.6 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 17:57:42 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001405 -0.000175 -0.000190 + Rot= 1.000000 0.000088 -0.000012 0.000050 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.394022301513 + Leave Link 401 at Thu Aug 8 17:57:43 2024, MaxMem= 939524096 cpu: 16.5 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.294635762889 + DIIS: error= 1.38D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.294635762889 IErMin= 1 ErrMin= 1.38D-03 + ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-04 BMatP= 4.58D-04 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.573 Goal= None Shift= 0.000 + GapD= 0.573 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.19D-04 MaxDP=7.64D-03 OVMax= 1.31D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.16D-04 CP: 1.00D+00 + E= -210.295096034482 Delta-E= -0.000460271594 Rises=F Damp=F + DIIS: error= 5.49D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.295096034482 IErMin= 2 ErrMin= 5.49D-04 + ErrMax= 5.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 4.58D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.49D-03 + Coeff-Com: 0.254D+00 0.746D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.253D+00 0.747D+00 + Gap= 0.328 Goal= None Shift= 0.000 + RMSDP=4.73D-05 MaxDP=3.07D-03 DE=-4.60D-04 OVMax= 3.91D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.64D-05 CP: 1.00D+00 1.07D+00 + E= -210.295169172155 Delta-E= -0.000073137673 Rises=F Damp=F + DIIS: error= 4.01D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.295169172155 IErMin= 3 ErrMin= 4.01D-04 + ErrMax= 4.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-05 BMatP= 1.39D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03 + Coeff-Com: -0.590D-01 0.412D+00 0.647D+00 + Coeff-En: 0.000D+00 0.248D+00 0.752D+00 + Coeff: -0.588D-01 0.412D+00 0.647D+00 + Gap= 0.327 Goal= None Shift= 0.000 + RMSDP=2.30D-05 MaxDP=1.27D-03 DE=-7.31D-05 OVMax= 3.38D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.13D-05 CP: 1.00D+00 1.12D+00 8.77D-01 + E= -210.295232659865 Delta-E= -0.000063487710 Rises=F Damp=F + DIIS: error= 1.15D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.295232659865 IErMin= 4 ErrMin= 1.15D-04 + ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-06 BMatP= 6.83D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 + Coeff-Com: -0.261D-01 0.456D-01 0.201D+00 0.779D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.260D-01 0.456D-01 0.201D+00 0.780D+00 + Gap= 0.327 Goal= None Shift= 0.000 + RMSDP=8.92D-06 MaxDP=3.28D-04 DE=-6.35D-05 OVMax= 1.62D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.62D-06 CP: 1.00D+00 1.13D+00 9.62D-01 1.21D+00 + E= -210.295237462090 Delta-E= -0.000004802224 Rises=F Damp=F + DIIS: error= 8.52D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.295237462090 IErMin= 5 ErrMin= 8.52D-05 + ErrMax= 8.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 3.41D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.622D-03-0.854D-01-0.430D-01 0.428D+00 0.701D+00 + Coeff: -0.622D-03-0.854D-01-0.430D-01 0.428D+00 0.701D+00 + Gap= 0.327 Goal= None Shift= 0.000 + RMSDP=6.38D-06 MaxDP=3.56D-04 DE=-4.80D-06 OVMax= 6.20D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.99D-06 CP: 1.00D+00 1.13D+00 1.03D+00 1.43D+00 1.08D+00 + E= -210.295239421117 Delta-E= -0.000001959027 Rises=F Damp=F + DIIS: error= 1.30D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.295239421117 IErMin= 6 ErrMin= 1.30D-05 + ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-08 BMatP= 1.30D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.501D-02-0.360D-01-0.480D-01-0.143D-01 0.128D+00 0.965D+00 + Coeff: 0.501D-02-0.360D-01-0.480D-01-0.143D-01 0.128D+00 0.965D+00 + Gap= 0.327 Goal= None Shift= 0.000 + RMSDP=3.33D-06 MaxDP=1.41D-04 DE=-1.96D-06 OVMax= 5.22D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.76D-07 CP: 1.00D+00 1.13D+00 1.05D+00 1.54D+00 1.31D+00 + CP: 1.37D+00 + E= -210.295239671562 Delta-E= -0.000000250445 Rises=F Damp=F + DIIS: error= 5.52D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.295239671562 IErMin= 7 ErrMin= 5.52D-06 + ErrMax= 5.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-09 BMatP= 6.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.781D-03 0.892D-03-0.343D-02-0.385D-01-0.584D-01 0.208D+00 + Coeff-Com: 0.890D+00 + Coeff: 0.781D-03 0.892D-03-0.343D-02-0.385D-01-0.584D-01 0.208D+00 + Coeff: 0.890D+00 + Gap= 0.327 Goal= None Shift= 0.000 + RMSDP=8.93D-07 MaxDP=4.00D-05 DE=-2.50D-07 OVMax= 1.21D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.06D-07 CP: 1.00D+00 1.13D+00 1.06D+00 1.56D+00 1.37D+00 + CP: 1.55D+00 1.13D+00 + E= -210.295239695227 Delta-E= -0.000000023665 Rises=F Damp=F + DIIS: error= 1.85D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.295239695227 IErMin= 8 ErrMin= 1.85D-06 + ErrMax= 1.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 8.91D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.666D-03 0.654D-02 0.803D-02-0.407D-02-0.381D-01-0.114D+00 + Coeff-Com: 0.167D+00 0.975D+00 + Coeff: -0.666D-03 0.654D-02 0.803D-02-0.407D-02-0.381D-01-0.114D+00 + Coeff: 0.167D+00 0.975D+00 + Gap= 0.327 Goal= None Shift= 0.000 + RMSDP=3.66D-07 MaxDP=2.52D-05 DE=-2.37D-08 OVMax= 5.75D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.36D-07 CP: 1.00D+00 1.13D+00 1.06D+00 1.56D+00 1.39D+00 + CP: 1.62D+00 1.30D+00 1.26D+00 + E= -210.295239699135 Delta-E= -0.000000003908 Rises=F Damp=F + DIIS: error= 5.82D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.295239699135 IErMin= 9 ErrMin= 5.82D-07 + ErrMax= 5.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-11 BMatP= 1.03D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.204D-04-0.721D-03-0.480D-03 0.501D-02 0.728D-02-0.106D-01 + Coeff-Com: -0.110D+00-0.113D+00 0.122D+01 + Coeff: -0.204D-04-0.721D-03-0.480D-03 0.501D-02 0.728D-02-0.106D-01 + Coeff: -0.110D+00-0.113D+00 0.122D+01 + Gap= 0.327 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=6.56D-06 DE=-3.91D-09 OVMax= 1.77D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.20D-08 CP: 1.00D+00 1.13D+00 1.06D+00 1.56D+00 1.39D+00 + CP: 1.63D+00 1.34D+00 1.44D+00 1.48D+00 + E= -210.295239699558 Delta-E= -0.000000000424 Rises=F Damp=F + DIIS: error= 1.98D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.295239699558 IErMin=10 ErrMin= 1.98D-07 + ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-11 BMatP= 8.42D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.646D-04-0.102D-02-0.102D-02 0.277D-02 0.707D-02 0.860D-02 + Coeff-Com: -0.600D-01-0.140D+00 0.534D+00 0.649D+00 + Coeff: 0.646D-04-0.102D-02-0.102D-02 0.277D-02 0.707D-02 0.860D-02 + Coeff: -0.600D-01-0.140D+00 0.534D+00 0.649D+00 + Gap= 0.327 Goal= None Shift= 0.000 + RMSDP=2.56D-08 MaxDP=8.15D-07 DE=-4.24D-10 OVMax= 2.98D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.58D-08 CP: 1.00D+00 1.13D+00 1.06D+00 1.56D+00 1.39D+00 + CP: 1.63D+00 1.34D+00 1.46D+00 1.59D+00 1.18D+00 + E= -210.295239699589 Delta-E= -0.000000000031 Rises=F Damp=F + DIIS: error= 7.31D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.295239699589 IErMin=11 ErrMin= 7.31D-08 + ErrMax= 7.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-12 BMatP= 2.25D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.182D-04-0.164D-03-0.171D-03-0.104D-03 0.720D-03 0.344D-02 + Coeff-Com: 0.198D-03-0.205D-01-0.526D-01 0.196D+00 0.874D+00 + Coeff: 0.182D-04-0.164D-03-0.171D-03-0.104D-03 0.720D-03 0.344D-02 + Coeff: 0.198D-03-0.205D-01-0.526D-01 0.196D+00 0.874D+00 + Gap= 0.327 Goal= None Shift= 0.000 + RMSDP=1.13D-08 MaxDP=2.82D-07 DE=-3.08D-11 OVMax= 1.38D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.09D-09 CP: 1.00D+00 1.13D+00 1.06D+00 1.56D+00 1.39D+00 + CP: 1.63D+00 1.34D+00 1.46D+00 1.63D+00 1.37D+00 + CP: 1.11D+00 + E= -210.295239699585 Delta-E= 0.000000000004 Rises=F Damp=F + DIIS: error= 1.93D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -210.295239699589 IErMin=12 ErrMin= 1.93D-08 + ErrMax= 1.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-13 BMatP= 2.22D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.204D-05 0.602D-04 0.614D-04-0.268D-03-0.447D-03-0.230D-03 + Coeff-Com: 0.556D-02 0.874D-02-0.609D-01-0.242D-01 0.172D+00 0.899D+00 + Coeff: -0.204D-05 0.602D-04 0.614D-04-0.268D-03-0.447D-03-0.230D-03 + Coeff: 0.556D-02 0.874D-02-0.609D-01-0.242D-01 0.172D+00 0.899D+00 + Gap= 0.327 Goal= None Shift= 0.000 + RMSDP=3.29D-09 MaxDP=7.54D-08 DE= 4.32D-12 OVMax= 2.92D-07 + + SCF Done: E(RwB97XD) = -210.295239700 A.U. after 12 cycles + NFock= 12 Conv=0.33D-08 -V/T= 2.0051 + KE= 2.092334211660D+02 PE=-7.503944900055D+02 EE= 2.014977411017D+02 + Leave Link 502 at Thu Aug 8 17:58:40 2024, MaxMem= 939524096 cpu: 542.8 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19887788D+02 + + Leave Link 801 at Thu Aug 8 17:58:40 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 17:58:40 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 17:58:40 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 17:59:34 2024, MaxMem= 939524096 cpu: 536.6 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.04D-02 1.03D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 1.54D-02 3.77D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 3.58D-04 3.73D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 4.30D-06 3.02D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 3.60D-08 3.11D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 2.82D-10 2.79D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 2.35D-12 2.30D-07. + 10 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 1.75D-14 1.71D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 4.67D-16 3.21D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.55D-15 + Solved reduced A of dimension 221 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 18:02:57 2024, MaxMem= 939524096 cpu: 2004.7 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 18:02:58 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 18:02:58 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 18:05:16 2024, MaxMem= 939524096 cpu: 1373.2 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 4.59308563D-01 3.46150093D-01-3.79334524D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.005914915 0.027251002 -0.001325882 + 2 1 -0.002880299 0.000187455 -0.000739932 + 3 1 -0.003298512 0.000217055 -0.000352125 + 4 7 0.008305329 -0.022921664 0.006034739 + 5 1 -0.003444368 -0.004937769 -0.000635430 + 6 1 -0.010296289 -0.003801696 -0.003786593 + 7 6 0.015905513 -0.017888599 -0.000839490 + 8 1 -0.000324065 -0.001647170 0.000781449 + 9 1 -0.000525239 -0.001533935 -0.001243598 + 10 8 0.007922864 0.018617505 0.002219768 + 11 1 -0.017279850 0.006457816 -0.000112906 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.027251002 RMS 0.009434721 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.229825D+00 + 2 -0.193598D+00 0.536712D+00 + 3 -0.576972D-01 -0.252152D-01 0.643627D+00 + 4 -0.407182D-01 0.448644D-01 -0.541328D-01 0.449313D-01 + 5 0.305980D-01 -0.846414D-01 0.877244D-01 -0.337381D-01 0.108885D+00 + 6 -0.451580D-01 0.959910D-01 -0.276737D+00 0.538927D-01 -0.107136D+00 + 7 -0.785931D-01 0.629687D-01 0.100864D+00 0.392297D-02 -0.351947D-02 + 8 0.509891D-01 -0.866151D-01 -0.771827D-01 -0.607822D-02 0.621399D-02 + 9 0.939665D-01 -0.832065D-01 -0.245246D+00 0.119052D-01 -0.102948D-01 + 10 -0.101103D+00 0.288184D-02 0.166268D-01 0.272422D-02 0.576049D-02 + 11 0.869688D-01 -0.310702D+00 -0.203427D-01 -0.818141D-02 -0.254266D-01 + 12 0.101378D-01 0.311689D-01 -0.109175D+00 -0.130566D-02 0.302177D-01 + 13 0.107125D-02 0.483410D-02 -0.221435D-02 0.837942D-02 0.492521D-02 + 14 -0.264067D-02 -0.204117D-01 0.404351D-01 0.136975D-03 -0.515995D-02 + 15 0.200220D-03 -0.104063D-01 -0.661956D-03 0.804186D-04 0.163826D-02 + 16 0.344545D-01 0.902236D-01 -0.175346D-03 -0.100515D-01 -0.172923D-02 + 17 0.178726D-01 -0.712099D-02 -0.663159D-02 -0.750778D-03 -0.969096D-03 + 18 0.651723D-03 -0.315485D-02 -0.281883D-03 -0.350116D-03 0.426581D-03 + 19 -0.352086D-01 -0.359051D-01 -0.152718D-02 0.376933D-02 0.425467D-04 + 20 -0.478535D-01 -0.752051D-01 -0.315238D-02 0.130427D-01 0.260325D-02 + 21 -0.707714D-02 -0.153438D-01 0.329086D-02 0.147574D-02 0.900525D-03 + 22 0.548168D-02 0.927254D-02 -0.156249D-02 -0.245354D-02 -0.526560D-03 + 23 0.168463D-02 0.404457D-02 0.107671D-03 -0.909056D-03 -0.219414D-03 + 24 -0.503669D-03 -0.978150D-03 -0.591858D-04 0.374996D-03 -0.120462D-03 + 25 0.570086D-02 0.101819D-01 0.212635D-02 -0.127708D-02 -0.197516D-03 + 26 0.159449D-02 0.441829D-02 0.131537D-03 -0.503209D-03 -0.211130D-03 + 27 0.156121D-02 0.365473D-02 0.348618D-03 -0.522194D-03 -0.988785D-04 + 28 -0.902261D-01 -0.777130D-01 -0.666985D-02 0.103095D-01 0.320028D-02 + 29 0.639977D-01 0.573351D-01 0.392986D-02 -0.114591D-01 -0.227659D-02 + 30 0.400516D-02 0.564104D-02 -0.279545D-02 -0.140431D-02 -0.440938D-03 + 31 0.693162D-01 0.819891D-01 0.436192D-02 -0.195364D-01 -0.481564D-02 + 32 -0.961314D-02 -0.178138D-01 0.196000D-03 0.357580D-02 0.120219D-02 + 33 -0.867760D-04 0.184916D-02 -0.123102D-01 -0.100139D-01 -0.281688D-02 + 6 7 8 9 10 + 6 0.282967D+00 + 7 -0.725603D-02 0.799756D-01 + 8 0.870883D-02 -0.580544D-01 0.103136D+00 + 9 -0.145965D-01 -0.102421D+00 0.943896D-01 0.250520D+00 + 10 -0.109624D-02 0.135264D-01 0.221206D-01 0.365253D-02 0.160960D+00 + 11 0.365009D-02 -0.720645D-02 -0.245852D-01 -0.250630D-02 0.177357D-01 + 12 0.964232D-02 -0.763837D-03 -0.273082D-01 0.587314D-02 -0.736067D-01 + 13 -0.128388D-02 -0.597127D-02 -0.106293D-02 -0.206826D-02 -0.458923D-01 + 14 -0.180316D-02 -0.536666D-03 0.222076D-02 -0.347016D-03 -0.121127D-01 + 15 0.159007D-02 -0.494082D-03 -0.702422D-03 0.288393D-02 0.661303D-01 + 16 0.168114D-02 -0.872572D-02 -0.639735D-02 -0.493511D-02 0.393550D-01 + 17 0.267751D-03 0.130777D-02 -0.254808D-02 0.617190D-03 0.481893D-02 + 18 -0.315340D-03 0.864279D-03 -0.152560D-02 -0.432921D-05 0.349428D-02 + 19 -0.232391D-03 0.421918D-02 0.145341D-02 0.121445D-02 -0.842519D-01 + 20 -0.692105D-03 0.742235D-02 0.371858D-02 0.269646D-02 -0.751433D-01 + 21 -0.616137D-03 0.268204D-02 0.836046D-03 0.900921D-03 -0.271826D-01 + 22 0.312922D-03 -0.719336D-04 -0.127210D-03 -0.153713D-03 0.544966D-02 + 23 -0.159945D-03 -0.166872D-03 -0.182634D-03 -0.351218D-04 0.271724D-02 + 24 -0.399546D-04 0.160155D-03 0.513767D-05 0.603382D-04 -0.795081D-03 + 25 0.252643D-03 -0.143344D-02 -0.718859D-03 -0.726607D-03 0.105799D-01 + 26 0.204195D-04 -0.634662D-03 -0.360334D-03 -0.581241D-04 0.452032D-02 + 27 0.983621D-04 -0.668209D-03 -0.826313D-04 -0.232629D-03 0.434495D-02 + 28 -0.862532D-03 0.677246D-02 0.330661D-02 0.240437D-02 -0.408455D-01 + 29 0.305880D-03 -0.501218D-02 -0.215084D-02 -0.112686D-02 0.378727D-01 + 30 0.142469D-02 -0.732637D-03 0.817142D-04 0.905559D-03 0.611722D-02 + 31 -0.250364D-03 -0.136211D-01 -0.543080D-02 -0.283790D-02 0.394976D-01 + 32 0.846805D-03 0.343186D-02 0.115250D-02 -0.128488D-03 -0.111718D-01 + 33 -0.341763D-02 0.776564D-02 0.278028D-02 -0.106397D-02 0.231453D-02 + 11 12 13 14 15 + 11 0.509218D+00 + 12 -0.154736D+00 0.464198D+00 + 13 -0.192447D-01 0.478053D-01 0.510992D-01 + 14 -0.102917D+00 0.118611D+00 0.179302D-01 0.126501D+00 + 15 0.165836D+00 -0.348845D+00 -0.600426D-01 -0.155316D+00 0.346754D+00 + 16 -0.639429D-01 0.208263D-01 -0.894130D-02 -0.236696D-02 -0.591839D-02 + 17 -0.295508D-01 0.637783D-02 -0.702531D-02 0.182940D-02 0.838563D-03 + 18 0.795103D-02 -0.216720D-01 0.176627D-01 -0.281814D-02 -0.366310D-02 + 19 0.527963D-01 0.123454D-02 0.342406D-02 0.848222D-03 0.399267D-02 + 20 0.564997D-01 0.440447D-02 0.863813D-04 0.120550D-02 0.258696D-02 + 21 0.952860D-02 -0.460200D-02 0.326657D-02 0.177602D-02 0.295417D-02 + 22 -0.782496D-02 -0.163731D-02 -0.224788D-03 0.157990D-03 0.220329D-04 + 23 -0.265622D-02 -0.803382D-03 0.210167D-03 0.207733D-03 0.174558D-03 + 24 0.467922D-03 0.124252D-02 -0.528508D-03 -0.426080D-05 0.159817D-03 + 25 -0.809189D-02 -0.363019D-03 -0.473912D-03 -0.380127D-03 -0.111940D-02 + 26 -0.268722D-02 0.251854D-03 0.103102D-04 -0.143676D-03 -0.276910D-03 + 27 -0.259105D-02 0.892790D-03 -0.790915D-03 -0.118532D-03 -0.180098D-03 + 28 0.386571D-01 0.296658D-02 -0.917007D-03 0.109867D-02 0.118468D-03 + 29 -0.589683D-01 -0.670595D-02 -0.122648D-02 -0.220782D-02 -0.405544D-02 + 30 -0.547748D-02 0.541613D-02 -0.161206D-02 -0.588144D-03 -0.724355D-03 + 31 -0.816655D-01 -0.529407D-02 -0.155334D-02 -0.213501D-02 -0.296959D-02 + 32 -0.822486D-02 -0.147823D-02 0.563028D-03 -0.112459D-02 -0.317347D-03 + 33 -0.178077D-02 -0.297172D-02 -0.194002D-03 0.173694D-03 -0.267372D-03 + 16 17 18 19 20 + 16 -0.669338D-02 + 17 -0.603166D-02 0.886372D-01 + 18 -0.178258D-01 0.633416D-03 0.573619D-01 + 19 0.382536D-01 -0.156573D-02 -0.637385D-02 0.290440D+00 + 20 0.727507D-01 -0.262045D-01 -0.312083D-02 -0.179595D+00 0.459346D+00 + 21 0.169324D-01 0.190219D-02 -0.304315D-01 -0.293064D-01 -0.290132D-01 + 22 -0.154291D-01 0.480793D-02 -0.120430D-01 -0.625930D-01 0.545799D-01 + 23 -0.446882D-02 0.261328D-02 -0.521485D-02 0.404700D-01 -0.855124D-01 + 24 0.140174D-02 0.585438D-03 -0.257781D-02 -0.697269D-01 0.902845D-01 + 25 -0.224606D-01 0.953642D-03 0.139167D-01 -0.754081D-01 0.451576D-01 + 26 -0.693527D-02 0.110010D-02 0.500762D-02 0.301015D-01 -0.536641D-01 + 27 -0.373400D-02 -0.182855D-04 -0.244268D-04 0.913081D-01 -0.478244D-01 + 28 0.376342D-01 -0.137423D-01 -0.201396D-02 -0.115648D+00 -0.206647D-02 + 29 -0.797363D-01 -0.252540D-01 0.148397D-02 0.665299D-01 -0.262340D+00 + 30 -0.671108D-02 -0.375702D-02 -0.141293D-02 0.573322D-02 -0.170909D-01 + 31 -0.773957D-01 -0.645139D-03 0.201704D-02 0.330026D-01 0.111618D+00 + 32 0.863431D-02 -0.253259D-02 0.331645D-03 0.248236D-01 -0.204473D-01 + 33 -0.154181D-02 -0.815483D-03 0.302136D-02 0.368372D-02 0.921395D-03 + 21 22 23 24 25 + 21 0.614478D+00 + 22 -0.746728D-01 0.668208D-01 + 23 0.874782D-01 -0.516720D-01 0.114143D+00 + 24 -0.244273D+00 0.783637D-01 -0.102575D+00 0.246934D+00 + 25 0.101269D+00 0.586523D-02 -0.316537D-02 -0.114195D-01 0.821868D-01 + 26 -0.455102D-01 -0.608235D-02 0.519074D-02 0.932742D-02 -0.403911D-01 + 27 -0.255742D+00 0.122469D-01 -0.507976D-02 -0.160138D-01 -0.103262D+00 + 28 -0.468745D-02 0.728310D-02 0.220391D-01 -0.328496D-03 0.809221D-02 + 29 -0.110044D-01 -0.453421D-02 -0.352464D-01 0.371406D-02 -0.507687D-02 + 30 -0.843657D-01 0.361348D-03 0.239674D-01 0.149669D-01 -0.192898D-02 + 31 0.173006D-01 -0.101281D-01 -0.673909D-02 0.300152D-02 -0.113718D-01 + 32 -0.154993D-02 0.194887D-02 -0.238231D-02 -0.706744D-03 0.172866D-02 + 33 -0.159367D-02 -0.123750D-02 0.214014D-02 -0.400173D-03 0.125445D-02 + 26 27 28 29 30 + 26 0.769386D-01 + 27 0.647218D-01 0.264197D+00 + 28 0.247113D-01 0.551044D-02 0.201098D+00 + 29 -0.283707D-01 -0.131394D-01 0.106110D-01 0.396925D+00 + 30 -0.306536D-01 0.763876D-02 0.364432D-02 0.306769D-01 0.756797D-01 + 31 -0.639130D-02 -0.599449D-02 -0.235537D-01 -0.719662D-01 -0.747221D-02 + 32 -0.221057D-02 0.576410D-03 -0.101023D-01 -0.374451D-01 -0.235902D-02 + 33 -0.296178D-02 -0.981860D-03 -0.818950D-04 -0.407864D-02 -0.167333D-01 + 31 32 33 + 31 0.153437D-01 + 32 -0.138189D-01 0.898264D-01 + 33 -0.186247D-02 0.458890D-02 0.367186D-01 + Leave Link 716 at Thu Aug 8 18:05:16 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 2 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000115178 + Cycle 3 NS= 96 Truncation Error = 0.000000170 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000001845 at pt 15 + Maximum DWI gradient std dev = 0.003446158 at pt 15 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.295240 + Old End Point Energy = -210.295240 + Corrected End Point Energy = -210.295231 + Predictor End-Start Dist. = 0.076782 + Old End-Start Dist. = 0.076782 + New End-Start Dist. = 0.076440 + New End-Old End Dist. = 0.000407 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 2 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.368260 -0.531457 0.035851 + 2 1 1.602604 -0.996098 0.991490 + 3 1 1.813822 -0.986137 -0.846260 + 4 7 1.170942 0.814699 0.069761 + 5 1 1.325110 1.257461 -0.834928 + 6 1 -0.095148 1.020348 0.219414 + 7 6 -1.333835 0.531876 0.035830 + 8 1 -1.698315 1.044398 -0.857459 + 9 1 -1.775052 0.853489 0.983446 + 10 8 -1.124963 -0.789825 -0.087888 + 11 1 0.001592 -0.983074 -0.083646 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07644 + NET REACTION COORDINATE UP TO THIS POINT = 0.14255 + # OF POINTS ALONG THE PATH = 2 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 3 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 3 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 18:05:16 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.369261 -0.528036 0.035734 + 2 1 0 1.597859 -0.996187 0.990632 + 3 1 0 1.808676 -0.986273 -0.847139 + 4 7 0 1.171954 0.812223 0.070371 + 5 1 0 1.320364 1.250986 -0.836384 + 6 1 0 -0.113558 1.015362 0.214284 + 7 6 0 -1.331833 0.530401 0.035818 + 8 1 0 -1.699517 1.041906 -0.856459 + 9 1 0 -1.776627 0.851118 0.981668 + 10 8 0 -1.124191 -0.788574 -0.087732 + 11 1 0 -0.024660 -0.975141 -0.083955 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.087774 0.000000 + 3 H 1.087442 1.849849 0.000000 + 4 N 1.355147 2.073312 2.117033 0.000000 + 5 H 1.981893 2.909429 2.289955 1.018206 0.000000 + 6 H 2.147721 2.752816 2.971219 1.309396 1.793196 + 7 C 2.901069 3.438785 3.597598 2.519835 2.883423 + 8 H 3.560636 4.293980 4.052285 3.026073 3.027176 + 9 H 3.562789 3.847047 4.424357 3.086439 3.613386 + 10 O 2.510065 2.935222 3.036032 2.803539 3.270494 + 11 H 1.468756 1.946214 1.985874 2.156473 2.707560 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.323341 0.000000 + 8 H 1.913756 1.092240 0.000000 + 9 H 1.838927 1.093313 1.849611 0.000000 + 10 O 2.089683 1.340923 2.067027 2.063463 0.000000 + 11 H 2.014684 1.997425 2.733201 2.745936 1.115253 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.5699634 4.9659536 3.8787010 + Leave Link 202 at Thu Aug 8 18:05:16 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 129.6181108827 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037846786 Hartrees. + Nuclear repulsion after empirical dispersion term = 129.6143262041 Hartrees. + Leave Link 301 at Thu Aug 8 18:05:16 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.19D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 18:05:16 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 18:05:16 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001708 -0.000234 -0.000254 + Rot= 1.000000 0.000090 -0.000015 0.000029 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.392921957091 + Leave Link 401 at Thu Aug 8 18:05:18 2024, MaxMem= 939524096 cpu: 15.6 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.296607078897 + DIIS: error= 1.22D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.296607078897 IErMin= 1 ErrMin= 1.22D-03 + ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-04 BMatP= 5.65D-04 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.573 Goal= None Shift= 0.000 + GapD= 0.573 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.35D-04 MaxDP=8.75D-03 OVMax= 1.61D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.34D-04 CP: 1.00D+00 + E= -210.297240159303 Delta-E= -0.000633080405 Rises=F Damp=F + DIIS: error= 7.23D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.297240159303 IErMin= 2 ErrMin= 7.23D-04 + ErrMax= 7.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 5.65D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.23D-03 + Coeff-Com: 0.243D+00 0.757D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.242D+00 0.758D+00 + Gap= 0.330 Goal= None Shift= 0.000 + RMSDP=5.34D-05 MaxDP=3.18D-03 DE=-6.33D-04 OVMax= 4.49D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.29D-05 CP: 1.00D+00 1.04D+00 + E= -210.297336458314 Delta-E= -0.000096299011 Rises=F Damp=F + DIIS: error= 5.11D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.297336458314 IErMin= 3 ErrMin= 5.11D-04 + ErrMax= 5.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-05 BMatP= 1.69D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.11D-03 + Coeff-Com: -0.628D-01 0.417D+00 0.646D+00 + Coeff-En: 0.000D+00 0.231D+00 0.769D+00 + Coeff: -0.625D-01 0.416D+00 0.646D+00 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=2.65D-05 MaxDP=1.44D-03 DE=-9.63D-05 OVMax= 4.11D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.51D-05 CP: 1.00D+00 1.09D+00 8.93D-01 + E= -210.297420531873 Delta-E= -0.000084073559 Rises=F Damp=F + DIIS: error= 1.40D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.297420531873 IErMin= 4 ErrMin= 1.40D-04 + ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-06 BMatP= 8.55D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 + Coeff-Com: -0.233D-01 0.139D-01 0.168D+00 0.841D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.233D-01 0.139D-01 0.168D+00 0.841D+00 + Gap= 0.330 Goal= None Shift= 0.000 + RMSDP=1.13D-05 MaxDP=3.31D-04 DE=-8.41D-05 OVMax= 2.11D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.68D-06 CP: 1.00D+00 1.10D+00 9.92D-01 1.26D+00 + E= -210.297427173558 Delta-E= -0.000006641685 Rises=F Damp=F + DIIS: error= 9.73D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.297427173558 IErMin= 5 ErrMin= 9.73D-05 + ErrMax= 9.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 4.15D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.114D-02-0.893D-01-0.371D-01 0.469D+00 0.658D+00 + Coeff: -0.114D-02-0.893D-01-0.371D-01 0.469D+00 0.658D+00 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=7.10D-06 MaxDP=3.89D-04 DE=-6.64D-06 OVMax= 6.38D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.39D-06 CP: 1.00D+00 1.09D+00 1.06D+00 1.46D+00 1.05D+00 + E= -210.297429729322 Delta-E= -0.000002555764 Rises=F Damp=F + DIIS: error= 1.46D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.297429729322 IErMin= 6 ErrMin= 1.46D-05 + ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-08 BMatP= 1.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.512D-02-0.343D-01-0.449D-01-0.247D-01 0.116D+00 0.983D+00 + Coeff: 0.512D-02-0.343D-01-0.449D-01-0.247D-01 0.116D+00 0.983D+00 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=4.04D-06 MaxDP=1.71D-04 DE=-2.56D-06 OVMax= 6.22D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.06D-06 CP: 1.00D+00 1.09D+00 1.09D+00 1.57D+00 1.28D+00 + CP: 1.37D+00 + E= -210.297430070237 Delta-E= -0.000000340915 Rises=F Damp=F + DIIS: error= 5.30D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.297430070237 IErMin= 7 ErrMin= 5.30D-06 + ErrMax= 5.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-09 BMatP= 8.22D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.574D-03 0.207D-02-0.955D-03-0.345D-01-0.542D-01 0.161D+00 + Coeff-Com: 0.926D+00 + Coeff: 0.574D-03 0.207D-02-0.955D-03-0.345D-01-0.542D-01 0.161D+00 + Coeff: 0.926D+00 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=9.56D-07 MaxDP=4.88D-05 DE=-3.41D-07 OVMax= 1.35D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.44D-07 CP: 1.00D+00 1.09D+00 1.09D+00 1.59D+00 1.34D+00 + CP: 1.53D+00 1.18D+00 + E= -210.297430097426 Delta-E= -0.000000027189 Rises=F Damp=F + DIIS: error= 2.08D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.297430097426 IErMin= 8 ErrMin= 2.08D-06 + ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 9.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.725D-03 0.711D-02 0.819D-02-0.700D-02-0.450D-01-0.119D+00 + Coeff-Com: 0.288D+00 0.868D+00 + Coeff: -0.725D-03 0.711D-02 0.819D-02-0.700D-02-0.450D-01-0.119D+00 + Coeff: 0.288D+00 0.868D+00 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=4.02D-07 MaxDP=2.40D-05 DE=-2.72D-08 OVMax= 5.69D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.53D-07 CP: 1.00D+00 1.09D+00 1.09D+00 1.60D+00 1.36D+00 + CP: 1.60D+00 1.34D+00 1.22D+00 + E= -210.297430102711 Delta-E= -0.000000005285 Rises=F Damp=F + DIIS: error= 8.33D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.297430102711 IErMin= 9 ErrMin= 8.33D-07 + ErrMax= 8.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 1.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.243D-03 0.155D-02 0.222D-02 0.371D-02-0.637D-02-0.481D-01 + Coeff-Com: -0.276D-01 0.210D+00 0.865D+00 + Coeff: -0.243D-03 0.155D-02 0.222D-02 0.371D-02-0.637D-02-0.481D-01 + Coeff: -0.276D-01 0.210D+00 0.865D+00 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=1.15D-07 MaxDP=7.13D-06 DE=-5.28D-09 OVMax= 1.93D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 6.68D-08 CP: 1.00D+00 1.09D+00 1.09D+00 1.60D+00 1.36D+00 + CP: 1.61D+00 1.38D+00 1.38D+00 1.29D+00 + E= -210.297430103341 Delta-E= -0.000000000630 Rises=F Damp=F + DIIS: error= 3.89D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.297430103341 IErMin=10 ErrMin= 3.89D-07 + ErrMax= 3.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-11 BMatP= 2.15D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.626D-04-0.109D-02-0.104D-02 0.338D-02 0.748D-02 0.747D-02 + Coeff-Com: -0.840D-01-0.135D+00 0.387D+00 0.815D+00 + Coeff: 0.626D-04-0.109D-02-0.104D-02 0.338D-02 0.748D-02 0.747D-02 + Coeff: -0.840D-01-0.135D+00 0.387D+00 0.815D+00 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=5.79D-08 MaxDP=1.91D-06 DE=-6.30D-10 OVMax= 7.76D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.61D-08 CP: 1.00D+00 1.09D+00 1.09D+00 1.60D+00 1.36D+00 + CP: 1.61D+00 1.38D+00 1.47D+00 1.52D+00 1.21D+00 + E= -210.297430103483 Delta-E= -0.000000000143 Rises=F Damp=F + DIIS: error= 5.95D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.297430103483 IErMin=11 ErrMin= 5.95D-08 + ErrMax= 5.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 6.98D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.244D-04-0.240D-03-0.228D-03 0.785D-04 0.119D-02 0.424D-02 + Coeff-Com: -0.460D-02-0.281D-01-0.154D-01 0.678D-01 0.975D+00 + Coeff: 0.244D-04-0.240D-03-0.228D-03 0.785D-04 0.119D-02 0.424D-02 + Coeff: -0.460D-02-0.281D-01-0.154D-01 0.678D-01 0.975D+00 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=1.51D-08 MaxDP=2.86D-07 DE=-1.43D-10 OVMax= 1.45D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.92D-09 CP: 1.00D+00 1.09D+00 1.09D+00 1.60D+00 1.36D+00 + CP: 1.61D+00 1.38D+00 1.47D+00 1.56D+00 1.35D+00 + CP: 1.26D+00 + E= -210.297430103493 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 2.49D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.297430103493 IErMin=12 ErrMin= 2.49D-08 + ErrMax= 2.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-13 BMatP= 1.60D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.196D-05 0.616D-04 0.642D-04-0.307D-03-0.446D-03-0.204D-03 + Coeff-Com: 0.698D-02 0.733D-02-0.402D-01-0.660D-01 0.164D+00 0.928D+00 + Coeff: -0.196D-05 0.616D-04 0.642D-04-0.307D-03-0.446D-03-0.204D-03 + Coeff: 0.698D-02 0.733D-02-0.402D-01-0.660D-01 0.164D+00 0.928D+00 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=4.44D-09 MaxDP=1.07D-07 DE=-9.38D-12 OVMax= 4.26D-07 + + SCF Done: E(RwB97XD) = -210.297430103 A.U. after 12 cycles + NFock= 12 Conv=0.44D-08 -V/T= 2.0049 + KE= 2.092811088574D+02 PE=-7.509117147332D+02 EE= 2.017188495682D+02 + Leave Link 502 at Thu Aug 8 18:06:17 2024, MaxMem= 939524096 cpu: 567.5 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.21766443D+02 + + Leave Link 801 at Thu Aug 8 18:06:17 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 18:06:17 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 18:06:17 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 18:07:10 2024, MaxMem= 939524096 cpu: 523.1 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.09D-02 1.03D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 1.60D-02 3.88D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 3.69D-04 3.67D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 4.32D-06 3.20D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 3.59D-08 3.19D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 2.62D-10 2.80D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 1.99D-12 2.26D-07. + 10 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 1.60D-14 1.62D-08. + 2 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 4.02D-16 3.58D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 + Solved reduced A of dimension 222 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 18:10:37 2024, MaxMem= 939524096 cpu: 2037.3 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 18:10:37 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 18:10:37 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 18:12:56 2024, MaxMem= 939524096 cpu: 1379.4 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 4.98059637D-01 3.09716262D-01-3.84329148D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.011205213 0.030596708 -0.000656403 + 2 1 -0.003871114 -0.000298424 -0.000507684 + 3 1 -0.004023620 -0.000394509 -0.000846946 + 4 7 0.011895594 -0.025907189 0.005852237 + 5 1 -0.003321298 -0.004314404 -0.001297599 + 6 1 -0.015879080 -0.003245664 -0.003495893 + 7 6 0.017825681 -0.006914671 0.000668401 + 8 1 -0.001417387 -0.001898884 0.000658883 + 9 1 -0.001759244 -0.001841061 -0.001305855 + 10 8 0.008726696 0.009520853 0.001266487 + 11 1 -0.019381442 0.004697244 -0.000335629 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.030596708 RMS 0.009838365 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.226798D+00 + 2 -0.193113D+00 0.549330D+00 + 3 -0.577919D-01 -0.253432D-01 0.645029D+00 + 4 -0.405481D-01 0.442160D-01 -0.527208D-01 0.436550D-01 + 5 0.301247D-01 -0.858228D-01 0.887076D-01 -0.333884D-01 0.110093D+00 + 6 -0.435307D-01 0.971251D-01 -0.277471D+00 0.519751D-01 -0.108503D+00 + 7 -0.779117D-01 0.623451D-01 0.998079D-01 0.401330D-02 -0.323127D-02 + 8 0.507259D-01 -0.876008D-01 -0.781517D-01 -0.586939D-02 0.642206D-02 + 9 0.925322D-01 -0.842321D-01 -0.246640D+00 0.116552D-01 -0.104368D-01 + 10 -0.100597D+00 0.478832D-02 0.159190D-01 0.243027D-02 0.548092D-02 + 11 0.884928D-01 -0.323305D+00 -0.212494D-01 -0.804845D-02 -0.255755D-01 + 12 0.968863D-02 0.311665D-01 -0.111289D+00 -0.167046D-02 0.304243D-01 + 13 0.118091D-02 0.507583D-02 -0.206966D-02 0.902321D-02 0.499145D-02 + 14 -0.237867D-02 -0.211194D-01 0.410988D-01 0.316519D-03 -0.519052D-02 + 15 0.432968D-03 -0.106579D-01 -0.796881D-03 0.186190D-03 0.165668D-02 + 16 0.330698D-01 0.892879D-01 -0.504821D-04 -0.986730D-02 -0.185724D-02 + 17 0.169825D-01 -0.643959D-02 -0.618536D-02 -0.821583D-03 -0.919912D-03 + 18 0.625896D-03 -0.282105D-02 -0.296273D-04 -0.337082D-03 0.402795D-03 + 19 -0.342560D-01 -0.352857D-01 -0.151371D-02 0.358409D-02 0.794685D-04 + 20 -0.459989D-01 -0.733220D-01 -0.318639D-02 0.127519D-01 0.258261D-02 + 21 -0.687072D-02 -0.150939D-01 0.335914D-02 0.143576D-02 0.887262D-03 + 22 0.532086D-02 0.909608D-02 -0.146586D-02 -0.241447D-02 -0.526632D-03 + 23 0.150841D-02 0.381067D-02 0.141461D-03 -0.868121D-03 -0.206697D-03 + 24 -0.463985D-03 -0.928381D-03 -0.747227D-04 0.358018D-03 -0.120147D-03 + 25 0.554958D-02 0.100255D-01 0.206503D-02 -0.126837D-02 -0.203978D-03 + 26 0.141901D-02 0.419315D-02 0.893117D-04 -0.479193D-03 -0.201893D-03 + 27 0.148553D-02 0.356351D-02 0.315359D-03 -0.507822D-03 -0.101443D-03 + 28 -0.873635D-01 -0.756017D-01 -0.657154D-02 0.100685D-01 0.312250D-02 + 29 0.622782D-01 0.555252D-01 0.398852D-02 -0.112515D-01 -0.224855D-02 + 30 0.400250D-02 0.560866D-02 -0.303658D-02 -0.144861D-02 -0.471652D-03 + 31 0.687573D-01 0.791661D-01 0.439212D-02 -0.186761D-01 -0.459150D-02 + 32 -0.100404D-01 -0.152502D-01 0.902733D-04 0.344229D-02 0.106793D-02 + 33 -0.110490D-03 0.161275D-02 -0.936538D-02 -0.892549D-02 -0.244573D-02 + 6 7 8 9 10 + 6 0.283487D+00 + 7 -0.698473D-02 0.777946D-01 + 8 0.892711D-02 -0.579697D-01 0.104268D+00 + 9 -0.146362D-01 -0.101087D+00 0.957364D-01 0.251802D+00 + 10 -0.121981D-02 0.143085D-01 0.218916D-01 0.397622D-02 0.156712D+00 + 11 0.369933D-02 -0.649917D-02 -0.249990D-01 -0.258231D-02 0.148650D-01 + 12 0.966896D-02 -0.390382D-03 -0.276006D-01 0.605355D-02 -0.701125D-01 + 13 -0.125542D-02 -0.646663D-02 -0.122918D-02 -0.220885D-02 -0.453170D-01 + 14 -0.181124D-02 -0.649702D-03 0.219435D-02 -0.337541D-03 -0.118761D-01 + 15 0.162882D-02 -0.544875D-03 -0.763331D-03 0.297308D-02 0.632929D-01 + 16 0.164047D-02 -0.824996D-02 -0.632476D-02 -0.477454D-02 0.427996D-01 + 17 0.262529D-03 0.126507D-02 -0.234405D-02 0.558006D-03 0.448565D-02 + 18 -0.301576D-03 0.830434D-03 -0.144163D-02 -0.325544D-04 0.307562D-02 + 19 -0.230010D-03 0.406620D-02 0.147277D-02 0.117364D-02 -0.844176D-01 + 20 -0.613211D-03 0.707293D-02 0.364396D-02 0.257283D-02 -0.738802D-01 + 21 -0.605771D-03 0.261445D-02 0.845815D-03 0.875011D-03 -0.266162D-01 + 22 0.302567D-03 -0.357005D-04 -0.118452D-03 -0.146163D-03 0.537036D-02 + 23 -0.167427D-03 -0.145349D-03 -0.171433D-03 -0.271214D-04 0.261158D-02 + 24 -0.364570D-04 0.155022D-03 0.767713D-05 0.552173D-04 -0.823050D-03 + 25 0.249707D-03 -0.137006D-02 -0.709690D-03 -0.707379D-03 0.103546D-01 + 26 0.153288D-04 -0.596552D-03 -0.345116D-03 -0.454097D-04 0.434657D-02 + 27 0.942492D-04 -0.643074D-03 -0.824332D-04 -0.220620D-03 0.429244D-02 + 28 -0.751999D-03 0.656358D-02 0.324377D-02 0.227612D-02 -0.398477D-01 + 29 0.211467D-03 -0.477424D-02 -0.207136D-02 -0.101943D-02 0.374011D-01 + 30 0.143539D-02 -0.685281D-03 0.110162D-03 0.938573D-03 0.607613D-02 + 31 -0.195243D-03 -0.127121D-01 -0.511289D-02 -0.268995D-02 0.382041D-01 + 32 0.853929D-03 0.318280D-02 0.100375D-02 -0.186529D-03 -0.101144D-01 + 33 -0.326346D-02 0.692710D-02 0.241255D-02 -0.116848D-02 0.213921D-02 + 11 12 13 14 15 + 11 0.516202D+00 + 12 -0.153311D+00 0.467014D+00 + 13 -0.193904D-01 0.467123D-01 0.498638D-01 + 14 -0.101483D+00 0.117676D+00 0.173524D-01 0.125836D+00 + 15 0.166058D+00 -0.352383D+00 -0.578216D-01 -0.155306D+00 0.350049D+00 + 16 -0.635174D-01 0.190913D-01 -0.855229D-02 -0.239587D-02 -0.553786D-02 + 17 -0.269007D-01 0.581052D-02 -0.655908D-02 0.171992D-02 0.784582D-03 + 18 0.720535D-02 -0.192668D-01 0.165681D-01 -0.257198D-02 -0.342415D-02 + 19 0.516031D-01 0.988900D-03 0.331287D-02 0.851618D-03 0.380992D-02 + 20 0.550541D-01 0.427881D-02 0.805565D-04 0.118473D-02 0.242617D-02 + 21 0.919574D-02 -0.410508D-02 0.306444D-02 0.178121D-02 0.294121D-02 + 22 -0.769593D-02 -0.158125D-02 -0.257527D-03 0.172084D-03 0.527859D-04 + 23 -0.251803D-02 -0.750904D-03 0.188702D-03 0.210223D-03 0.181021D-03 + 24 0.453577D-03 0.118700D-02 -0.514862D-03 -0.207368D-05 0.156699D-03 + 25 -0.789301D-02 -0.429160D-03 -0.423798D-03 -0.376690D-03 -0.110425D-02 + 26 -0.252522D-02 0.227891D-03 0.261613D-04 -0.140011D-03 -0.274551D-03 + 27 -0.252858D-02 0.840547D-03 -0.770510D-03 -0.120138D-03 -0.169176D-03 + 28 0.373678D-01 0.292105D-02 -0.926454D-03 0.105592D-02 0.405228D-04 + 29 -0.572766D-01 -0.668951D-02 -0.112180D-02 -0.220202D-02 -0.389089D-02 + 30 -0.540222D-02 0.531980D-02 -0.155458D-02 -0.607988D-03 -0.713560D-03 + 31 -0.792843D-01 -0.521839D-02 -0.143701D-02 -0.207155D-02 -0.280678D-02 + 32 -0.667347D-02 -0.123181D-02 0.585333D-03 -0.101065D-02 -0.213752D-03 + 33 -0.153835D-02 -0.303893D-02 -0.149355D-03 0.201044D-03 -0.261936D-03 + 16 17 18 19 20 + 16 -0.166999D-02 + 17 -0.339916D-02 0.900551D-01 + 18 -0.159920D-01 0.115667D-02 0.575582D-01 + 19 0.294472D-01 -0.191804D-02 -0.633253D-02 0.301135D+00 + 20 0.684302D-01 -0.291996D-01 -0.299817D-02 -0.178736D+00 0.478412D+00 + 21 0.159902D-01 0.193784D-02 -0.337461D-01 -0.290516D-01 -0.266197D-01 + 22 -0.155060D-01 0.516270D-02 -0.131575D-01 -0.636993D-01 0.541951D-01 + 23 -0.439514D-02 0.286731D-02 -0.561000D-02 0.403434D-01 -0.856230D-01 + 24 0.123894D-02 0.589292D-03 -0.263935D-02 -0.707585D-01 0.898105D-01 + 25 -0.227046D-01 0.102029D-02 0.149834D-01 -0.765702D-01 0.447243D-01 + 26 -0.693064D-02 0.124974D-02 0.543201D-02 0.298239D-01 -0.540101D-01 + 27 -0.362530D-02 0.315920D-04 0.105111D-03 0.924411D-01 -0.476888D-01 + 28 0.366044D-01 -0.150781D-01 -0.211288D-02 -0.113548D+00 0.310580D-02 + 29 -0.778421D-01 -0.275536D-01 0.101070D-02 0.647039D-01 -0.276885D+00 + 30 -0.666501D-02 -0.412990D-02 -0.126500D-02 0.559612D-02 -0.186300D-01 + 31 -0.753709D-01 -0.114027D-02 0.184868D-02 0.309455D-01 0.108255D+00 + 32 0.894418D-02 -0.253451D-02 0.235316D-03 0.270620D-01 -0.218380D-01 + 33 -0.131567D-02 -0.815775D-03 0.304180D-02 0.387661D-02 0.647929D-03 + 21 22 23 24 25 + 21 0.612511D+00 + 22 -0.751964D-01 0.684314D-01 + 23 0.867160D-01 -0.519361D-01 0.114197D+00 + 24 -0.243460D+00 0.796090D-01 -0.101972D+00 0.246411D+00 + 25 0.101750D+00 0.578867D-02 -0.326813D-02 -0.116357D-01 0.841324D-01 + 26 -0.450623D-01 -0.625327D-02 0.506888D-02 0.920929D-02 -0.404372D-01 + 27 -0.254755D+00 0.124472D-01 -0.492280D-02 -0.162401D-01 -0.104538D+00 + 28 -0.406007D-02 0.687344D-02 0.223215D-01 -0.129351D-03 0.765339D-02 + 29 -0.128471D-01 -0.407077D-02 -0.350650D-01 0.366744D-02 -0.467488D-02 + 30 -0.813577D-01 0.304613D-03 0.240752D-01 0.151081D-01 -0.185538D-02 + 31 0.169397D-01 -0.987182D-02 -0.636067D-02 0.296447D-02 -0.111416D-01 + 32 -0.174082D-02 0.197524D-02 -0.256952D-02 -0.714800D-03 0.179348D-02 + 33 -0.165711D-02 -0.116899D-02 0.233692D-02 -0.467655D-03 0.122152D-02 + 26 27 28 29 30 + 26 0.772277D-01 + 27 0.642915D-01 0.263352D+00 + 28 0.250704D-01 0.528913D-02 0.230206D+00 + 29 -0.281516D-01 -0.130240D-01 0.247729D-02 0.415186D+00 + 30 -0.307199D-01 0.776803D-02 0.347194D-02 0.327082D-01 0.720082D-01 + 31 -0.598922D-02 -0.587065D-02 -0.562830D-01 -0.631252D-01 -0.724243D-02 + 32 -0.236556D-02 0.581539D-03 -0.708519D-02 -0.392574D-01 -0.254061D-02 + 33 -0.316328D-02 -0.109009D-02 -0.372923D-03 -0.411531D-02 -0.162053D-01 + 31 32 33 + 31 0.475857D-01 + 32 -0.197453D-01 0.894277D-01 + 33 -0.212153D-02 0.486726D-02 0.334765D-01 + Leave Link 716 at Thu Aug 8 18:12:56 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 3 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000077646 + Cycle 3 NS= 96 Truncation Error = 0.000000111 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000002980 at pt 14 + Maximum DWI gradient std dev = 0.003932427 at pt 13 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.297430 + Old End Point Energy = -210.297430 + Corrected End Point Energy = -210.297424 + Predictor End-Start Dist. = 0.076913 + Old End-Start Dist. = 0.076913 + New End-Start Dist. = 0.076709 + New End-Old End Dist. = 0.000336 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 3 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.369263 -0.528034 0.035734 + 2 1 1.597859 -0.996186 0.990628 + 3 1 1.808674 -0.986269 -0.847136 + 4 7 1.171957 0.812222 0.070371 + 5 1 1.320355 1.250978 -0.836379 + 6 1 -0.113556 1.015368 0.214284 + 7 6 -1.331835 0.530397 0.035818 + 8 1 -1.699520 1.041905 -0.856458 + 9 1 -1.776627 0.851118 0.981666 + 10 8 -1.124203 -0.788569 -0.087732 + 11 1 -0.024495 -0.975168 -0.083958 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07671 + NET REACTION COORDINATE UP TO THIS POINT = 0.21926 + # OF POINTS ALONG THE PATH = 3 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 4 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 3 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 18:12:56 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.370680 -0.524704 0.035693 + 2 1 0 1.592535 -0.996786 0.990090 + 3 1 0 1.803300 -0.987071 -0.848370 + 4 7 0 1.173178 0.809806 0.070868 + 5 1 0 1.316285 1.245872 -0.838105 + 6 1 0 -0.136217 1.011646 0.210082 + 7 6 0 -1.329900 0.530186 0.035960 + 8 1 0 -1.701902 1.039414 -0.855670 + 9 1 0 -1.779554 0.848656 0.979979 + 10 8 0 -1.123517 -0.788149 -0.087667 + 11 1 0 -0.049522 -0.970233 -0.084491 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.087637 0.000000 + 3 H 1.087433 1.850527 0.000000 + 4 N 1.349505 2.069929 2.114432 0.000000 + 5 H 1.975202 2.906566 2.285460 1.018266 0.000000 + 6 H 2.159056 2.762390 2.979416 1.332154 1.806467 + 7 C 2.899298 3.432585 3.591804 2.518890 2.877237 + 8 H 3.561146 4.290252 4.048845 3.029402 3.025292 + 9 H 3.563954 3.844054 4.421493 3.089760 3.612123 + 10 O 2.511103 2.929510 3.030593 2.802392 3.263899 + 11 H 1.493290 1.962596 2.004182 2.165103 2.710072 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.298846 0.000000 + 8 H 1.894193 1.092110 0.000000 + 9 H 1.822049 1.093061 1.847167 0.000000 + 10 O 2.074290 1.340107 2.065030 2.061404 0.000000 + 11 H 2.005526 1.976141 2.713625 2.726621 1.089325 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.6253584 4.9669154 3.8836876 + Leave Link 202 at Thu Aug 8 18:12:56 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 129.8037920553 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037885757 Hartrees. + Nuclear repulsion after empirical dispersion term = 129.8000034796 Hartrees. + Leave Link 301 at Thu Aug 8 18:12:56 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.18D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 18:12:56 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 18:12:56 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001865 -0.000281 -0.000246 + Rot= 1.000000 0.000075 -0.000007 0.000009 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.392448900862 + Leave Link 401 at Thu Aug 8 18:12:58 2024, MaxMem= 939524096 cpu: 16.2 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.299041698786 + DIIS: error= 1.20D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.299041698786 IErMin= 1 ErrMin= 1.20D-03 + ErrMax= 1.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-04 BMatP= 6.15D-04 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.43D-04 MaxDP=9.32D-03 OVMax= 1.71D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.43D-04 CP: 1.00D+00 + E= -210.299763233355 Delta-E= -0.000721534569 Rises=F Damp=F + DIIS: error= 7.87D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.299763233355 IErMin= 2 ErrMin= 7.87D-04 + ErrMax= 7.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 6.15D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.87D-03 + Coeff-Com: 0.220D+00 0.780D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.219D+00 0.781D+00 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=5.51D-05 MaxDP=3.07D-03 DE=-7.22D-04 OVMax= 4.56D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.47D-05 CP: 1.00D+00 1.04D+00 + E= -210.299862886825 Delta-E= -0.000099653470 Rises=F Damp=F + DIIS: error= 5.37D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.299862886825 IErMin= 3 ErrMin= 5.37D-04 + ErrMax= 5.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-05 BMatP= 1.68D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.37D-03 + Coeff-Com: -0.619D-01 0.426D+00 0.636D+00 + Coeff-En: 0.000D+00 0.219D+00 0.781D+00 + Coeff: -0.616D-01 0.425D+00 0.637D+00 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=2.74D-05 MaxDP=1.52D-03 DE=-9.97D-05 OVMax= 4.30D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.61D-05 CP: 1.00D+00 1.08D+00 8.96D-01 + E= -210.299952395300 Delta-E= -0.000089508474 Rises=F Damp=F + DIIS: error= 1.51D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.299952395300 IErMin= 4 ErrMin= 1.51D-04 + ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-06 BMatP= 8.98D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 + Coeff-Com: -0.213D-01-0.120D-02 0.153D+00 0.869D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.213D-01-0.120D-02 0.153D+00 0.869D+00 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=1.22D-05 MaxDP=3.85D-04 DE=-8.95D-05 OVMax= 2.26D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.88D-06 CP: 1.00D+00 1.09D+00 1.00D+00 1.27D+00 + E= -210.299959766299 Delta-E= -0.000007370999 Rises=F Damp=F + DIIS: error= 9.46D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.299959766299 IErMin= 5 ErrMin= 9.46D-05 + ErrMax= 9.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-06 BMatP= 4.35D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.159D-02-0.899D-01-0.305D-01 0.477D+00 0.645D+00 + Coeff: -0.159D-02-0.899D-01-0.305D-01 0.477D+00 0.645D+00 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=7.08D-06 MaxDP=3.67D-04 DE=-7.37D-06 OVMax= 6.20D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.48D-06 CP: 1.00D+00 1.08D+00 1.07D+00 1.46D+00 1.04D+00 + E= -210.299962367007 Delta-E= -0.000002600709 Rises=F Damp=F + DIIS: error= 1.62D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.299962367007 IErMin= 6 ErrMin= 1.62D-05 + ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-08 BMatP= 1.82D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.494D-02-0.341D-01-0.426D-01-0.277D-01 0.129D+00 0.971D+00 + Coeff: 0.494D-02-0.341D-01-0.426D-01-0.277D-01 0.129D+00 0.971D+00 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=4.16D-06 MaxDP=1.63D-04 DE=-2.60D-06 OVMax= 6.45D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.09D-06 CP: 1.00D+00 1.08D+00 1.10D+00 1.58D+00 1.28D+00 + CP: 1.34D+00 + E= -210.299962732921 Delta-E= -0.000000365914 Rises=F Damp=F + DIIS: error= 5.05D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.299962732921 IErMin= 7 ErrMin= 5.05D-06 + ErrMax= 5.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 9.32D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.803D-03 0.385D-03-0.288D-02-0.341D-01-0.431D-01 0.198D+00 + Coeff-Com: 0.881D+00 + Coeff: 0.803D-03 0.385D-03-0.288D-02-0.341D-01-0.431D-01 0.198D+00 + Coeff: 0.881D+00 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=9.41D-07 MaxDP=5.31D-05 DE=-3.66D-07 OVMax= 1.35D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.64D-07 CP: 1.00D+00 1.08D+00 1.10D+00 1.59D+00 1.33D+00 + CP: 1.50D+00 1.19D+00 + E= -210.299962761165 Delta-E= -0.000000028244 Rises=F Damp=F + DIIS: error= 2.36D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.299962761165 IErMin= 8 ErrMin= 2.36D-06 + ErrMax= 2.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-09 BMatP= 1.15D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.692D-03 0.758D-02 0.810D-02-0.102D-01-0.535D-01-0.109D+00 + Coeff-Com: 0.375D+00 0.782D+00 + Coeff: -0.692D-03 0.758D-02 0.810D-02-0.102D-01-0.535D-01-0.109D+00 + Coeff: 0.375D+00 0.782D+00 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=4.35D-07 MaxDP=2.18D-05 DE=-2.82D-08 OVMax= 5.99D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.72D-07 CP: 1.00D+00 1.08D+00 1.11D+00 1.60D+00 1.36D+00 + CP: 1.57D+00 1.34D+00 1.17D+00 + E= -210.299962768307 Delta-E= -0.000000007142 Rises=F Damp=F + DIIS: error= 9.99D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.299962768307 IErMin= 9 ErrMin= 9.99D-07 + ErrMax= 9.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-10 BMatP= 3.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.297D-03 0.206D-02 0.270D-02 0.364D-02-0.101D-01-0.585D-01 + Coeff-Com: -0.185D-01 0.189D+00 0.890D+00 + Coeff: -0.297D-03 0.206D-02 0.270D-02 0.364D-02-0.101D-01-0.585D-01 + Coeff: -0.185D-01 0.189D+00 0.890D+00 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=1.45D-07 MaxDP=9.59D-06 DE=-7.14D-09 OVMax= 2.40D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 7.58D-08 CP: 1.00D+00 1.08D+00 1.11D+00 1.60D+00 1.36D+00 + CP: 1.58D+00 1.39D+00 1.37D+00 1.28D+00 + E= -210.299962769271 Delta-E= -0.000000000964 Rises=F Damp=F + DIIS: error= 3.49D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.299962769271 IErMin=10 ErrMin= 3.49D-07 + ErrMax= 3.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-11 BMatP= 2.94D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.564D-04-0.105D-02-0.940D-03 0.332D-02 0.732D-02 0.689D-02 + Coeff-Com: -0.784D-01-0.119D+00 0.239D+00 0.942D+00 + Coeff: 0.564D-04-0.105D-02-0.940D-03 0.332D-02 0.732D-02 0.689D-02 + Coeff: -0.784D-01-0.119D+00 0.239D+00 0.942D+00 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=6.44D-08 MaxDP=1.91D-06 DE=-9.64D-10 OVMax= 8.62D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.92D-08 CP: 1.00D+00 1.08D+00 1.11D+00 1.60D+00 1.36D+00 + CP: 1.58D+00 1.40D+00 1.46D+00 1.49D+00 1.30D+00 + E= -210.299962769413 Delta-E= -0.000000000142 Rises=F Damp=F + DIIS: error= 6.33D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.299962769413 IErMin=11 ErrMin= 6.33D-08 + ErrMax= 6.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-12 BMatP= 4.86D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.261D-04-0.275D-03-0.248D-03 0.151D-03 0.145D-02 0.451D-02 + Coeff-Com: -0.585D-02-0.276D-01-0.264D-01 0.109D+00 0.945D+00 + Coeff: 0.261D-04-0.275D-03-0.248D-03 0.151D-03 0.145D-02 0.451D-02 + Coeff: -0.585D-02-0.276D-01-0.264D-01 0.109D+00 0.945D+00 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=1.58D-08 MaxDP=3.29D-07 DE=-1.42D-10 OVMax= 1.51D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 5.46D-09 CP: 1.00D+00 1.08D+00 1.11D+00 1.60D+00 1.36D+00 + CP: 1.58D+00 1.40D+00 1.47D+00 1.52D+00 1.44D+00 + CP: 1.24D+00 + E= -210.299962769421 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 2.57D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.299962769421 IErMin=12 ErrMin= 2.57D-08 + ErrMax= 2.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-13 BMatP= 2.07D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.166D-05 0.620D-04 0.631D-04-0.327D-03-0.462D-03-0.171D-03 + Coeff-Com: 0.723D-02 0.699D-02-0.308D-01-0.792D-01 0.163D+00 0.933D+00 + Coeff: -0.166D-05 0.620D-04 0.631D-04-0.327D-03-0.462D-03-0.171D-03 + Coeff: 0.723D-02 0.699D-02-0.308D-01-0.792D-01 0.163D+00 0.933D+00 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=4.97D-09 MaxDP=1.21D-07 DE=-8.13D-12 OVMax= 4.72D-07 + + SCF Done: E(RwB97XD) = -210.299962769 A.U. after 12 cycles + NFock= 12 Conv=0.50D-08 -V/T= 2.0047 + KE= 2.093258345350D+02 PE=-7.513119078527D+02 EE= 2.018861070687D+02 + Leave Link 502 at Thu Aug 8 18:13:55 2024, MaxMem= 939524096 cpu: 550.0 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.22174013D+02 + + Leave Link 801 at Thu Aug 8 18:13:55 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 18:13:55 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 18:13:55 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 18:14:48 2024, MaxMem= 939524096 cpu: 526.7 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.13D-02 1.03D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 1.67D-02 4.03D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 3.88D-04 3.54D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 4.44D-06 3.39D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 3.67D-08 3.24D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 2.72D-10 2.62D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 2.08D-12 2.58D-07. + 9 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 1.66D-14 1.89D-08. + InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 + Solved reduced A of dimension 219 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 18:18:13 2024, MaxMem= 939524096 cpu: 2014.8 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 18:18:13 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 18:18:13 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 18:20:23 2024, MaxMem= 939524096 cpu: 1299.1 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 5.40819621D-01 2.73351752D-01-3.88974350D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.016499667 0.034369425 -0.000160798 + 2 1 -0.004854273 -0.000671372 -0.000400596 + 3 1 -0.004782396 -0.000904467 -0.001141587 + 4 7 0.016062099 -0.029058149 0.005399504 + 5 1 -0.003359111 -0.004081058 -0.001463090 + 6 1 -0.021079327 -0.002788367 -0.003370597 + 7 6 0.019650344 0.002644402 0.002092451 + 8 1 -0.002503678 -0.002186233 0.000645600 + 9 1 -0.003063104 -0.002200329 -0.001477896 + 10 8 0.008164397 0.001612070 0.000409066 + 11 1 -0.020734618 0.003264079 -0.000532057 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.034369425 RMS 0.011096588 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.224998D+00 + 2 -0.191106D+00 0.561953D+00 + 3 -0.575643D-01 -0.255241D-01 0.645798D+00 + 4 -0.404945D-01 0.432540D-01 -0.509147D-01 0.424226D-01 + 5 0.294716D-01 -0.870615D-01 0.896082D-01 -0.328293D-01 0.111299D+00 + 6 -0.415885D-01 0.981204D-01 -0.277855D+00 0.497397D-01 -0.109726D+00 + 7 -0.772041D-01 0.613753D-01 0.982350D-01 0.413604D-02 -0.292058D-02 + 8 0.502229D-01 -0.886284D-01 -0.789848D-01 -0.563807D-02 0.663102D-02 + 9 0.906242D-01 -0.850552D-01 -0.247613D+00 0.113852D-01 -0.105773D-01 + 10 -0.997910D-01 0.734055D-02 0.151313D-01 0.201447D-02 0.513926D-02 + 11 0.893993D-01 -0.336209D+00 -0.221225D-01 -0.780472D-02 -0.256872D-01 + 12 0.917312D-02 0.311448D-01 -0.113510D+00 -0.207472D-02 0.305808D-01 + 13 0.126632D-02 0.531015D-02 -0.190529D-02 0.972043D-02 0.505017D-02 + 14 -0.212066D-02 -0.217457D-01 0.416713D-01 0.510947D-03 -0.520788D-02 + 15 0.670736D-03 -0.109650D-01 -0.926784D-03 0.313706D-03 0.167959D-02 + 16 0.307928D-01 0.870252D-01 0.523310D-04 -0.956218D-02 -0.195853D-02 + 17 0.159975D-01 -0.554803D-02 -0.568606D-02 -0.903990D-03 -0.870167D-03 + 18 0.675202D-03 -0.242800D-02 0.186630D-03 -0.336569D-03 0.373917D-03 + 19 -0.327481D-01 -0.341351D-01 -0.146299D-02 0.335642D-02 0.112413D-03 + 20 -0.433095D-01 -0.705166D-01 -0.315139D-02 0.122973D-01 0.252290D-02 + 21 -0.655196D-02 -0.147609D-01 0.334798D-02 0.138230D-02 0.863559D-03 + 22 0.507067D-02 0.878476D-02 -0.135740D-02 -0.234669D-02 -0.519725D-03 + 23 0.130784D-02 0.352895D-02 0.175114D-03 -0.816613D-03 -0.191880D-03 + 24 -0.411872D-03 -0.862902D-03 -0.855863D-04 0.337090D-03 -0.119741D-03 + 25 0.530712D-02 0.975547D-02 0.197842D-02 -0.124964D-02 -0.207492D-03 + 26 0.122084D-02 0.392988D-02 0.411363D-04 -0.451548D-03 -0.191366D-03 + 27 0.138189D-02 0.344197D-02 0.280492D-03 -0.489019D-03 -0.102393D-03 + 28 -0.832086D-01 -0.725748D-01 -0.638455D-02 0.968953D-02 0.300288D-02 + 29 0.595025D-01 0.530726D-01 0.399707D-02 -0.108963D-01 -0.218279D-02 + 30 0.393656D-02 0.552452D-02 -0.326219D-02 -0.147624D-02 -0.497597D-03 + 31 0.660114D-01 0.749704D-01 0.419209D-02 -0.176865D-01 -0.434068D-02 + 32 -0.105864D-01 -0.127757D-01 -0.240377D-04 0.327828D-02 0.939332D-03 + 33 -0.345106D-03 0.136439D-02 -0.636052D-02 -0.786684D-02 -0.208286D-02 + 6 7 8 9 10 + 6 0.283661D+00 + 7 -0.668209D-02 0.754855D-01 + 8 0.914081D-02 -0.576370D-01 0.105404D+00 + 9 -0.146460D-01 -0.993198D-01 0.969111D-01 0.252644D+00 + 10 -0.133240D-02 0.150956D-01 0.215839D-01 0.427940D-02 0.153239D+00 + 11 0.374724D-02 -0.563826D-02 -0.253755D-01 -0.266969D-02 0.110470D-01 + 12 0.968666D-02 0.452706D-04 -0.278813D-01 0.624332D-02 -0.663367D-01 + 13 -0.121372D-02 -0.699801D-02 -0.140708D-02 -0.235398D-02 -0.449441D-01 + 14 -0.181825D-02 -0.773667D-03 0.216058D-02 -0.326243D-03 -0.116630D-01 + 15 0.166471D-02 -0.612368D-03 -0.813557D-03 0.305609D-02 0.600900D-01 + 16 0.157311D-02 -0.760262D-02 -0.616821D-02 -0.454202D-02 0.445518D-01 + 17 0.254599D-03 0.120696D-02 -0.212316D-02 0.496504D-03 0.433779D-02 + 18 -0.282319D-03 0.791463D-03 -0.134038D-02 -0.571162D-04 0.276189D-02 + 19 -0.220865D-03 0.385283D-02 0.146967D-02 0.111226D-02 -0.836029D-01 + 20 -0.514594D-03 0.659833D-02 0.351914D-02 0.240685D-02 -0.716761D-01 + 21 -0.587952D-03 0.252907D-02 0.852516D-03 0.845759D-03 -0.258574D-01 + 22 0.288174D-03 0.817788D-05 -0.105695D-03 -0.135724D-03 0.517824D-02 + 23 -0.175860D-03 -0.120149D-03 -0.158329D-03 -0.172519D-04 0.245935D-02 + 24 -0.326982D-04 0.148119D-03 0.993120D-05 0.490181D-04 -0.844038D-03 + 25 0.244474D-03 -0.128599D-02 -0.691943D-03 -0.680555D-03 0.999282D-02 + 26 0.889262D-05 -0.550314D-03 -0.326659D-03 -0.298112D-04 0.412013D-02 + 27 0.888181D-04 -0.611893D-03 -0.805074D-04 -0.206681D-03 0.421164D-02 + 28 -0.617707D-03 0.627300D-02 0.313857D-02 0.211599D-02 -0.383272D-01 + 29 0.979179D-04 -0.444802D-02 -0.195512D-02 -0.883000D-03 0.362859D-01 + 30 0.144234D-02 -0.634018D-03 0.139887D-03 0.972545D-03 0.597354D-02 + 31 -0.190208D-03 -0.117603D-01 -0.476708D-02 -0.248499D-02 0.365930D-01 + 32 0.865003D-03 0.290748D-02 0.852245D-03 -0.256009D-03 -0.897484D-02 + 33 -0.313901D-02 0.611125D-02 0.204625D-02 -0.128841D-02 0.192272D-02 + 11 12 13 14 15 + 11 0.523432D+00 + 12 -0.151189D+00 0.467753D+00 + 13 -0.195805D-01 0.455239D-01 0.486691D-01 + 14 -0.100196D+00 0.116166D+00 0.167587D-01 0.125235D+00 + 15 0.165661D+00 -0.354008D+00 -0.552805D-01 -0.154628D+00 0.351403D+00 + 16 -0.618959D-01 0.171848D-01 -0.799065D-02 -0.239643D-02 -0.512523D-02 + 17 -0.240140D-01 0.514326D-02 -0.599903D-02 0.159770D-02 0.716781D-03 + 18 0.636667D-02 -0.166411D-01 0.152538D-01 -0.231915D-02 -0.314711D-02 + 19 0.495825D-01 0.783145D-03 0.314622D-02 0.837287D-03 0.359397D-02 + 20 0.527927D-01 0.411657D-02 0.303709D-04 0.114774D-02 0.224215D-02 + 21 0.880118D-02 -0.352614D-02 0.283075D-02 0.176389D-02 0.291565D-02 + 22 -0.743228D-02 -0.150204D-02 -0.287530D-03 0.184715D-03 0.863266D-04 + 23 -0.233856D-02 -0.685982D-03 0.165612D-03 0.210983D-03 0.186973D-03 + 24 0.425254D-03 0.112185D-02 -0.497537D-03 0.000000D+00 0.153485D-03 + 25 -0.757363D-02 -0.507937D-03 -0.358624D-03 -0.367079D-03 -0.108225D-02 + 26 -0.233204D-02 0.196549D-03 0.473048D-04 -0.134821D-03 -0.271290D-03 + 27 -0.243924D-02 0.780561D-03 -0.745912D-03 -0.120071D-03 -0.157966D-03 + 28 0.353835D-01 0.283594D-02 -0.942443D-03 0.100592D-02 -0.458976D-04 + 29 -0.548546D-01 -0.661366D-02 -0.979529D-03 -0.216768D-02 -0.369376D-02 + 30 -0.527276D-02 0.520467D-02 -0.148570D-02 -0.622651D-03 -0.697203D-03 + 31 -0.754871D-01 -0.512486D-02 -0.128077D-02 -0.197673D-02 -0.260851D-02 + 32 -0.521807D-02 -0.977653D-03 0.603778D-03 -0.900040D-03 -0.114834D-03 + 33 -0.130774D-02 -0.310496D-02 -0.125887D-03 0.232419D-03 -0.256173D-03 + 16 17 18 19 20 + 16 0.906521D-02 + 17 0.289020D-03 0.918551D-01 + 18 -0.136668D-01 0.190862D-02 0.578151D-01 + 19 0.161910D-01 -0.318949D-02 -0.662558D-02 0.316075D+00 + 20 0.619598D-01 -0.329874D-01 -0.298472D-02 -0.174862D+00 0.493691D+00 + 21 0.144608D-01 0.181826D-02 -0.372968D-01 -0.281973D-01 -0.244934D-01 + 22 -0.154542D-01 0.559302D-02 -0.144451D-01 -0.652740D-01 0.535569D-01 + 23 -0.429297D-02 0.317767D-02 -0.608040D-02 0.401357D-01 -0.855358D-01 + 24 0.105703D-02 0.606680D-03 -0.272837D-02 -0.720240D-01 0.891095D-01 + 25 -0.228857D-01 0.110642D-02 0.162274D-01 -0.782099D-01 0.440325D-01 + 26 -0.692567D-02 0.143893D-02 0.592281D-02 0.294237D-01 -0.541738D-01 + 27 -0.346999D-02 0.861431D-04 0.242597D-03 0.937809D-01 -0.473104D-01 + 28 0.348809D-01 -0.165434D-01 -0.216070D-02 -0.111299D+00 0.849841D-02 + 29 -0.747595D-01 -0.299713D-01 0.453565D-03 0.613264D-01 -0.287628D+00 + 30 -0.648984D-02 -0.453926D-02 -0.112007D-02 0.528750D-02 -0.198063D-01 + 31 -0.719864D-01 -0.189482D-02 0.152504D-02 0.285124D-01 0.102874D+00 + 32 0.912320D-02 -0.255541D-02 0.127052D-03 0.292994D-01 -0.228317D-01 + 33 -0.103421D-02 -0.805536D-03 0.302864D-02 0.397294D-02 0.385794D-03 + 21 22 23 24 25 + 21 0.610503D+00 + 22 -0.758775D-01 0.704441D-01 + 23 0.857658D-01 -0.520952D-01 0.113890D+00 + 24 -0.242555D+00 0.811044D-01 -0.101055D+00 0.245852D+00 + 25 0.102351D+00 0.575513D-02 -0.337391D-02 -0.118801D-01 0.865829D-01 + 26 -0.443925D-01 -0.643869D-02 0.491731D-02 0.904920D-02 -0.403116D-01 + 27 -0.253530D+00 0.126811D-01 -0.473584D-02 -0.164228D-01 -0.106056D+00 + 28 -0.341213D-02 0.633616D-02 0.225413D-01 0.122918D-03 0.708371D-02 + 29 -0.143497D-01 -0.349990D-02 -0.347278D-01 0.356114D-02 -0.418786D-02 + 30 -0.783034D-01 0.273890D-03 0.240952D-01 0.151772D-01 -0.180078D-02 + 31 0.163421D-01 -0.943012D-02 -0.591094D-02 0.288797D-02 -0.107318D-01 + 32 -0.186869D-02 0.197206D-02 -0.277284D-02 -0.725028D-03 0.181911D-02 + 33 -0.181232D-02 -0.111611D-02 0.252697D-02 -0.528648D-03 0.120615D-02 + 26 27 28 29 30 + 26 0.772168D-01 + 27 0.634888D-01 0.262257D+00 + 28 0.253897D-01 0.499233D-02 0.265835D+00 + 29 -0.278019D-01 -0.128094D-01 -0.711715D-02 0.429271D+00 + 30 -0.306539D-01 0.785443D-02 0.331130D-02 0.343819D-01 0.678515D-01 + 31 -0.552384D-02 -0.567502D-02 -0.963205D-01 -0.512264D-01 -0.689621D-02 + 32 -0.254235D-02 0.580980D-03 -0.272499D-02 -0.410549D-01 -0.274892D-02 + 33 -0.335984D-02 -0.118615D-02 -0.757489D-03 -0.414197D-02 -0.151198D-01 + 31 32 33 + 31 0.880796D-01 + 32 -0.267171D-01 0.888594D-01 + 33 -0.196741D-02 0.514213D-02 0.297673D-01 + Leave Link 716 at Thu Aug 8 18:20:23 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 4 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000050116 + Cycle 3 NS= 96 Truncation Error = 0.000000084 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000003689 at pt 14 + Maximum DWI gradient std dev = 0.003438350 at pt 25 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.299963 + Old End Point Energy = -210.299963 + Corrected End Point Energy = -210.299960 + Predictor End-Start Dist. = 0.077028 + Old End-Start Dist. = 0.077028 + New End-Start Dist. = 0.076933 + New End-Old End Dist. = 0.000335 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 4 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.370685 -0.524694 0.035693 + 2 1 1.592520 -0.996786 0.990084 + 3 1 1.803284 -0.987070 -0.848370 + 4 7 1.173183 0.809800 0.070870 + 5 1 1.316269 1.245854 -0.838105 + 6 1 -0.136247 1.011650 0.210076 + 7 6 -1.329900 0.530181 0.035960 + 8 1 -1.701912 1.039406 -0.855667 + 9 1 -1.779564 0.848649 0.979972 + 10 8 -1.123529 -0.788144 -0.087667 + 11 1 -0.049371 -0.970251 -0.084492 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07693 + NET REACTION COORDINATE UP TO THIS POINT = 0.29620 + # OF POINTS ALONG THE PATH = 4 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 5 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 3 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 18:20:23 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.372397 -0.521423 0.035696 + 2 1 0 1.586818 -0.997673 0.989692 + 3 1 0 1.797764 -0.988285 -0.849717 + 4 7 0 1.174589 0.807434 0.071271 + 5 1 0 1.312618 1.241526 -0.839713 + 6 1 0 -0.161368 1.008870 0.206478 + 7 6 0 -1.328055 0.530790 0.036207 + 8 1 0 -1.705152 1.036906 -0.854962 + 9 1 0 -1.783540 0.846089 0.978276 + 10 8 0 -1.123009 -0.788268 -0.087665 + 11 1 0 -0.072302 -0.967352 -0.085153 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.087611 0.000000 + 3 H 1.087591 1.851489 0.000000 + 4 N 1.343970 2.066843 2.112149 0.000000 + 5 H 1.969240 2.904466 2.282000 1.018519 0.000000 + 6 H 2.173337 2.774129 2.990380 1.357806 1.822438 + 7 C 2.898205 3.426633 3.586530 2.518132 2.871504 + 8 H 3.562719 4.287111 4.046214 3.033723 3.024737 + 9 H 3.566298 3.841731 4.419528 3.094298 3.612153 + 10 O 2.512662 2.923646 3.025169 2.801871 3.258514 + 11 H 1.516777 1.977091 2.020432 2.174643 2.714131 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.272286 0.000000 + 8 H 1.873689 1.092034 0.000000 + 9 H 1.803778 1.092875 1.844808 0.000000 + 10 O 2.059363 1.340634 2.063709 2.060013 0.000000 + 11 H 1.999608 1.958589 2.697379 2.710680 1.065862 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.6673938 4.9662371 3.8866152 + Leave Link 202 at Thu Aug 8 18:20:23 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 129.9495875709 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037916397 Hartrees. + Nuclear repulsion after empirical dispersion term = 129.9457959312 Hartrees. + Leave Link 301 at Thu Aug 8 18:20:24 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.18D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 18:20:24 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 18:20:24 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001932 -0.000313 -0.000233 + Rot= 1.000000 0.000065 0.000001 -0.000008 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.392447780223 + Leave Link 401 at Thu Aug 8 18:20:26 2024, MaxMem= 939524096 cpu: 16.9 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.301917888452 + DIIS: error= 1.56D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.301917888452 IErMin= 1 ErrMin= 1.56D-03 + ErrMax= 1.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-04 BMatP= 6.16D-04 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.577 Goal= None Shift= 0.000 + GapD= 0.577 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.46D-04 MaxDP=9.41D-03 OVMax= 1.70D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.45D-04 CP: 1.00D+00 + E= -210.302656123715 Delta-E= -0.000738235263 Rises=F Damp=F + DIIS: error= 7.73D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.302656123715 IErMin= 2 ErrMin= 7.73D-04 + ErrMax= 7.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 6.16D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.73D-03 + Coeff-Com: 0.193D+00 0.807D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.191D+00 0.809D+00 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=5.38D-05 MaxDP=2.85D-03 DE=-7.38D-04 OVMax= 4.43D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.33D-05 CP: 1.00D+00 1.05D+00 + E= -210.302747808160 Delta-E= -0.000091684445 Rises=F Damp=F + DIIS: error= 5.13D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.302747808160 IErMin= 3 ErrMin= 5.13D-04 + ErrMax= 5.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-05 BMatP= 1.48D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.13D-03 + Coeff-Com: -0.591D-01 0.434D+00 0.625D+00 + Coeff-En: 0.000D+00 0.203D+00 0.797D+00 + Coeff: -0.588D-01 0.433D+00 0.626D+00 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=2.67D-05 MaxDP=1.54D-03 DE=-9.17D-05 OVMax= 4.13D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.54D-05 CP: 1.00D+00 1.09D+00 8.98D-01 + E= -210.302831204908 Delta-E= -0.000083396748 Rises=F Damp=F + DIIS: error= 1.68D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.302831204908 IErMin= 4 ErrMin= 1.68D-04 + ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-06 BMatP= 8.40D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 + Coeff-Com: -0.200D-01-0.842D-02 0.150D+00 0.879D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.200D-01-0.841D-02 0.149D+00 0.879D+00 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=1.21D-05 MaxDP=3.80D-04 DE=-8.34D-05 OVMax= 2.22D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.63D-06 CP: 1.00D+00 1.10D+00 1.01D+00 1.28D+00 + E= -210.302838456906 Delta-E= -0.000007251998 Rises=F Damp=F + DIIS: error= 8.01D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.302838456906 IErMin= 5 ErrMin= 8.01D-05 + ErrMax= 8.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-06 BMatP= 4.21D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D-02-0.892D-01-0.243D-01 0.468D+00 0.647D+00 + Coeff: -0.186D-02-0.892D-01-0.243D-01 0.468D+00 0.647D+00 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=6.72D-06 MaxDP=3.28D-04 DE=-7.25D-06 OVMax= 5.91D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.37D-06 CP: 1.00D+00 1.09D+00 1.08D+00 1.46D+00 1.04D+00 + E= -210.302840797814 Delta-E= -0.000002340908 Rises=F Damp=F + DIIS: error= 1.71D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.302840797814 IErMin= 6 ErrMin= 1.71D-05 + ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-08 BMatP= 1.63D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.466D-02-0.346D-01-0.408D-01-0.248D-01 0.150D+00 0.945D+00 + Coeff: 0.466D-02-0.346D-01-0.408D-01-0.248D-01 0.150D+00 0.945D+00 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=3.93D-06 MaxDP=1.40D-04 DE=-2.34D-06 OVMax= 6.21D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.07D-06 CP: 1.00D+00 1.09D+00 1.11D+00 1.56D+00 1.28D+00 + CP: 1.31D+00 + E= -210.302841141796 Delta-E= -0.000000343982 Rises=F Damp=F + DIIS: error= 6.17D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.302841141796 IErMin= 7 ErrMin= 6.17D-06 + ErrMax= 6.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 9.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.114D-02-0.216D-02-0.612D-02-0.360D-01-0.290D-01 0.262D+00 + Coeff-Com: 0.810D+00 + Coeff: 0.114D-02-0.216D-02-0.612D-02-0.360D-01-0.290D-01 0.262D+00 + Coeff: 0.810D+00 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=8.93D-07 MaxDP=5.22D-05 DE=-3.44D-07 OVMax= 1.27D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.72D-07 CP: 1.00D+00 1.09D+00 1.11D+00 1.58D+00 1.33D+00 + CP: 1.46D+00 1.16D+00 + E= -210.302841170469 Delta-E= -0.000000028673 Rises=F Damp=F + DIIS: error= 2.60D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.302841170469 IErMin= 8 ErrMin= 2.60D-06 + ErrMax= 2.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-09 BMatP= 1.42D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.651D-03 0.772D-02 0.783D-02-0.109D-01-0.581D-01-0.103D+00 + Coeff-Com: 0.349D+00 0.808D+00 + Coeff: -0.651D-03 0.772D-02 0.783D-02-0.109D-01-0.581D-01-0.103D+00 + Coeff: 0.349D+00 0.808D+00 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=4.73D-07 MaxDP=2.18D-05 DE=-2.87D-08 OVMax= 6.68D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.84D-07 CP: 1.00D+00 1.09D+00 1.12D+00 1.59D+00 1.36D+00 + CP: 1.54D+00 1.33D+00 1.17D+00 + E= -210.302841178733 Delta-E= -0.000000008265 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.302841178733 IErMin= 9 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 3.78D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.279D-03 0.193D-02 0.249D-02 0.400D-02-0.102D-01-0.566D-01 + Coeff-Com: -0.333D-01 0.139D+00 0.953D+00 + Coeff: -0.279D-03 0.193D-02 0.249D-02 0.400D-02-0.102D-01-0.566D-01 + Coeff: -0.333D-01 0.139D+00 0.953D+00 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=1.55D-07 MaxDP=9.79D-06 DE=-8.26D-09 OVMax= 2.55D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 7.28D-08 CP: 1.00D+00 1.09D+00 1.12D+00 1.59D+00 1.37D+00 + CP: 1.55D+00 1.38D+00 1.38D+00 1.31D+00 + E= -210.302841179748 Delta-E= -0.000000001015 Rises=F Damp=F + DIIS: error= 3.14D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.302841179748 IErMin=10 ErrMin= 3.14D-07 + ErrMax= 3.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-11 BMatP= 2.68D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.520D-04-0.102D-02-0.865D-03 0.315D-02 0.735D-02 0.667D-02 + Coeff-Com: -0.653D-01-0.119D+00 0.203D+00 0.967D+00 + Coeff: 0.520D-04-0.102D-02-0.865D-03 0.315D-02 0.735D-02 0.667D-02 + Coeff: -0.653D-01-0.119D+00 0.203D+00 0.967D+00 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=6.18D-08 MaxDP=1.95D-06 DE=-1.01D-09 OVMax= 8.17D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.86D-08 CP: 1.00D+00 1.09D+00 1.12D+00 1.59D+00 1.37D+00 + CP: 1.55D+00 1.39D+00 1.46D+00 1.51D+00 1.32D+00 + E= -210.302841179881 Delta-E= -0.000000000133 Rises=F Damp=F + DIIS: error= 6.60D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.302841179881 IErMin=11 ErrMin= 6.60D-08 + ErrMax= 6.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 3.71D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.259D-04-0.287D-03-0.247D-03 0.161D-03 0.162D-02 0.454D-02 + Coeff-Com: -0.467D-02-0.270D-01-0.372D-01 0.141D+00 0.922D+00 + Coeff: 0.259D-04-0.287D-03-0.247D-03 0.161D-03 0.162D-02 0.454D-02 + Coeff: -0.467D-02-0.270D-01-0.372D-01 0.141D+00 0.922D+00 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=1.55D-08 MaxDP=3.59D-07 DE=-1.33D-10 OVMax= 1.48D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 5.64D-09 CP: 1.00D+00 1.09D+00 1.12D+00 1.59D+00 1.37D+00 + CP: 1.55D+00 1.38D+00 1.46D+00 1.54D+00 1.47D+00 + CP: 1.23D+00 + E= -210.302841179884 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.45D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.302841179884 IErMin=12 ErrMin= 2.45D-08 + ErrMax= 2.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-13 BMatP= 2.27D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.138D-05 0.624D-04 0.608D-04-0.337D-03-0.484D-03-0.140D-03 + Coeff-Com: 0.673D-02 0.787D-02-0.316D-01-0.809D-01 0.171D+00 0.928D+00 + Coeff: -0.138D-05 0.624D-04 0.608D-04-0.337D-03-0.484D-03-0.140D-03 + Coeff: 0.673D-02 0.787D-02-0.316D-01-0.809D-01 0.171D+00 0.928D+00 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=5.03D-09 MaxDP=1.20D-07 DE=-2.61D-12 OVMax= 4.76D-07 + + SCF Done: E(RwB97XD) = -210.302841180 A.U. after 12 cycles + NFock= 12 Conv=0.50D-08 -V/T= 2.0045 + KE= 2.093704580470D+02 PE=-7.516369369056D+02 EE= 2.020178417474D+02 + Leave Link 502 at Thu Aug 8 18:21:23 2024, MaxMem= 939524096 cpu: 555.6 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.22285320D+02 + + Leave Link 801 at Thu Aug 8 18:21:23 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 18:21:24 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 18:21:24 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 18:22:15 2024, MaxMem= 939524096 cpu: 511.2 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.16D-02 1.02D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 1.75D-02 4.19D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 4.12D-04 3.31D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 4.68D-06 3.57D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 3.87D-08 3.27D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 2.89D-10 2.34D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 2.22D-12 2.73D-07. + 10 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 1.77D-14 2.01D-08. + InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 + Solved reduced A of dimension 220 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 18:25:46 2024, MaxMem= 939524096 cpu: 2072.9 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 18:25:46 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 18:25:46 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 18:28:06 2024, MaxMem= 939524096 cpu: 1394.7 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 5.83283888D-01 2.39040909D-01-3.93250180D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.021359378 0.037948350 0.000232425 + 2 1 -0.005739211 -0.000963055 -0.000355660 + 3 1 -0.005471414 -0.001335890 -0.001331976 + 4 7 0.020350240 -0.031948935 0.004941654 + 5 1 -0.003431460 -0.003982886 -0.001488092 + 6 1 -0.025206720 -0.002256077 -0.003276966 + 7 6 0.020755676 0.010475809 0.003319929 + 8 1 -0.003517142 -0.002462082 0.000676728 + 9 1 -0.004330164 -0.002561555 -0.001690873 + 10 8 0.006186606 -0.004884159 -0.000337442 + 11 1 -0.020955789 0.001970479 -0.000689727 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.037948350 RMS 0.012563245 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.224158D+00 + 2 -0.188085D+00 0.575121D+00 + 3 -0.571925D-01 -0.257156D-01 0.646272D+00 + 4 -0.405767D-01 0.420295D-01 -0.488620D-01 0.412979D-01 + 5 0.286796D-01 -0.883474D-01 0.904590D-01 -0.321230D-01 0.112514D+00 + 6 -0.394866D-01 0.990211D-01 -0.278026D+00 0.473508D-01 -0.110849D+00 + 7 -0.765326D-01 0.601668D-01 0.963614D-01 0.429116D-02 -0.260334D-02 + 8 0.495593D-01 -0.897238D-01 -0.797795D-01 -0.539666D-02 0.683450D-02 + 9 0.884836D-01 -0.857984D-01 -0.248351D+00 0.111132D-01 -0.107147D-01 + 10 -0.986332D-01 0.106745D-01 0.143373D-01 0.149035D-02 0.475944D-02 + 11 0.898541D-01 -0.349641D+00 -0.229506D-01 -0.745606D-02 -0.257767D-01 + 12 0.863311D-02 0.311116D-01 -0.115634D+00 -0.248919D-02 0.307109D-01 + 13 0.133837D-02 0.552054D-02 -0.175983D-02 0.104266D-01 0.510043D-02 + 14 -0.188107D-02 -0.223323D-01 0.421888D-01 0.710545D-03 -0.521431D-02 + 15 0.903319D-03 -0.113095D-01 -0.105577D-02 0.452850D-03 0.170624D-02 + 16 0.281900D-01 0.833239D-01 0.100431D-03 -0.912855D-02 -0.201466D-02 + 17 0.147285D-01 -0.454905D-02 -0.514073D-02 -0.982625D-03 -0.817869D-03 + 18 0.680432D-03 -0.200813D-02 0.384167D-03 -0.339635D-03 0.345419D-03 + 19 -0.309501D-01 -0.323906D-01 -0.136444D-02 0.308658D-02 0.134294D-03 + 20 -0.400201D-01 -0.671196D-01 -0.308250D-02 0.117114D-01 0.242508D-02 + 21 -0.614152D-02 -0.143246D-01 0.327593D-02 0.131297D-02 0.830534D-03 + 22 0.475930D-02 0.835754D-02 -0.124376D-02 -0.225496D-02 -0.505836D-03 + 23 0.110107D-02 0.322104D-02 0.207039D-03 -0.758162D-03 -0.175357D-03 + 24 -0.352583D-03 -0.788999D-03 -0.932306D-04 0.313313D-03 -0.119516D-03 + 25 0.499584D-02 0.936116D-02 0.187433D-02 -0.121763D-02 -0.206360D-03 + 26 0.101563D-02 0.363992D-02 -0.819237D-05 -0.420489D-03 -0.179466D-03 + 27 0.126002D-02 0.329462D-02 0.246196D-03 -0.466118D-03 -0.101612D-03 + 28 -0.782856D-01 -0.688405D-01 -0.613495D-02 0.920654D-02 0.284903D-02 + 29 0.559248D-01 0.501962D-01 0.395968D-02 -0.104160D-01 -0.208000D-02 + 30 0.381591D-02 0.539486D-02 -0.344564D-02 -0.148314D-02 -0.517343D-03 + 31 0.615364D-01 0.698821D-01 0.388401D-02 -0.166213D-01 -0.406958D-02 + 32 -0.108769D-01 -0.104652D-01 -0.137378D-03 0.310142D-02 0.817936D-03 + 33 -0.603265D-03 0.112301D-02 -0.357166D-02 -0.690311D-02 -0.175007D-02 + 6 7 8 9 10 + 6 0.283633D+00 + 7 -0.636621D-02 0.731795D-01 + 8 0.934647D-02 -0.571523D-01 0.106561D+00 + 9 -0.146420D-01 -0.973451D-01 0.980117D-01 0.253241D+00 + 10 -0.142575D-02 0.158645D-01 0.212197D-01 0.454017D-02 0.151108D+00 + 11 0.379257D-02 -0.467014D-02 -0.256958D-01 -0.275608D-02 0.629116D-02 + 12 0.970211D-02 0.517980D-03 -0.281523D-01 0.643644D-02 -0.627191D-01 + 13 -0.115778D-02 -0.753609D-02 -0.158481D-02 -0.249229D-02 -0.446343D-01 + 14 -0.182335D-02 -0.901342D-03 0.212746D-02 -0.313838D-03 -0.114972D-01 + 15 0.169931D-02 -0.690766D-03 -0.856447D-03 0.313426D-02 0.568223D-01 + 16 0.148045D-02 -0.682866D-02 -0.591938D-02 -0.424989D-02 0.440000D-01 + 17 0.242252D-03 0.112911D-02 -0.190321D-02 0.433635D-03 0.409873D-02 + 18 -0.260658D-03 0.742118D-03 -0.123225D-02 -0.799815D-04 0.254373D-02 + 19 -0.206064D-03 0.358784D-02 0.143664D-02 0.103161D-02 -0.817902D-01 + 20 -0.400858D-03 0.603558D-02 0.334717D-02 0.221008D-02 -0.685540D-01 + 21 -0.563818D-03 0.242441D-02 0.851308D-03 0.810943D-03 -0.248720D-01 + 22 0.270639D-03 0.561708D-04 -0.890624D-04 -0.123150D-03 0.488608D-02 + 23 -0.184633D-03 -0.934714D-04 -0.143812D-03 -0.645000D-05 0.227222D-02 + 24 -0.287322D-04 0.140738D-03 0.118763D-04 0.424033D-04 -0.859083D-03 + 25 0.236560D-03 -0.118637D-02 -0.665167D-03 -0.647229D-03 0.949559D-02 + 26 0.152086D-05 -0.498849D-03 -0.305358D-03 -0.123804D-04 0.384705D-02 + 27 0.820955D-04 -0.576440D-03 -0.766940D-04 -0.191311D-03 0.409995D-02 + 28 -0.470677D-03 0.592988D-02 0.299640D-02 0.193573D-02 -0.364254D-01 + 29 -0.275326D-04 -0.406035D-02 -0.180726D-02 -0.727532D-03 0.344770D-01 + 30 0.144433D-02 -0.582807D-03 0.168870D-03 0.100461D-02 0.580291D-02 + 31 -0.225444D-03 -0.108254D-01 -0.440468D-02 -0.224672D-02 0.346382D-01 + 32 0.881314D-03 0.264824D-02 0.709021D-03 -0.326026D-03 -0.758863D-02 + 33 -0.303890D-02 0.537472D-02 0.170698D-02 -0.140522D-02 0.172947D-02 + 11 12 13 14 15 + 11 0.531532D+00 + 12 -0.149030D+00 0.467662D+00 + 13 -0.197723D-01 0.443849D-01 0.474615D-01 + 14 -0.990984D-01 0.114655D+00 0.161830D-01 0.124771D+00 + 15 0.165216D+00 -0.354939D+00 -0.527054D-01 -0.153874D+00 0.352079D+00 + 16 -0.590039D-01 0.153317D-01 -0.734159D-02 -0.235422D-02 -0.467953D-02 + 17 -0.212068D-01 0.449278D-02 -0.543004D-02 0.146957D-02 0.642552D-03 + 18 0.550868D-02 -0.139795D-01 0.138657D-01 -0.207782D-02 -0.286815D-02 + 19 0.468212D-01 0.603679D-03 0.294367D-02 0.804431D-03 0.335265D-02 + 20 0.500670D-01 0.392151D-02 -0.487586D-04 0.109984D-02 0.204613D-02 + 21 0.834955D-02 -0.292170D-02 0.258469D-02 0.172614D-02 0.287030D-02 + 22 -0.706566D-02 -0.140635D-02 -0.314709D-03 0.194890D-03 0.118570D-03 + 23 -0.213769D-02 -0.614129D-03 0.142643D-03 0.210003D-03 0.191299D-03 + 24 0.388291D-03 0.105103D-02 -0.477851D-03 0.416714D-05 0.150736D-03 + 25 -0.714888D-02 -0.586822D-03 -0.287248D-03 -0.352891D-03 -0.105391D-02 + 26 -0.212042D-02 0.162608D-03 0.710600D-04 -0.128359D-03 -0.266711D-03 + 27 -0.232840D-02 0.718702D-03 -0.718802D-03 -0.118467D-03 -0.146014D-03 + 28 0.328650D-01 0.270045D-02 -0.959318D-03 0.951505D-03 -0.132586D-03 + 29 -0.519666D-01 -0.648156D-02 -0.810961D-03 -0.210706D-02 -0.347029D-02 + 30 -0.510455D-02 0.507746D-02 -0.141198D-02 -0.632425D-03 -0.675153D-03 + 31 -0.707146D-01 -0.497048D-02 -0.109689D-02 -0.185758D-02 -0.238754D-02 + 32 -0.395548D-02 -0.775791D-03 0.629236D-03 -0.797048D-03 -0.253008D-04 + 33 -0.108514D-02 -0.317265D-02 -0.111486D-03 0.266091D-03 -0.249041D-03 + 16 17 18 19 20 + 16 0.251687D-01 + 17 0.565278D-02 0.940972D-01 + 18 -0.108226D-01 0.277851D-02 0.579714D-01 + 19 -0.819507D-03 -0.597038D-02 -0.744327D-02 0.334659D+00 + 20 0.530335D-01 -0.374733D-01 -0.314763D-02 -0.167970D+00 0.506089D+00 + 21 0.122633D-01 0.148469D-02 -0.407291D-01 -0.266926D-01 -0.224806D-01 + 22 -0.152666D-01 0.608710D-02 -0.158207D-01 -0.672346D-01 0.526956D-01 + 23 -0.416764D-02 0.353130D-02 -0.658967D-02 0.398605D-01 -0.853137D-01 + 24 0.867928D-03 0.638735D-03 -0.284170D-02 -0.734258D-01 0.882442D-01 + 25 -0.229360D-01 0.122666D-02 0.175740D-01 -0.802843D-01 0.430860D-01 + 26 -0.689954D-02 0.166255D-02 0.645128D-02 0.289171D-01 -0.542209D-01 + 27 -0.327759D-02 0.141077D-03 0.375204D-03 0.952256D-01 -0.467468D-01 + 28 0.326633D-01 -0.182033D-01 -0.218678D-02 -0.109174D+00 0.139454D-01 + 29 -0.706155D-01 -0.324445D-01 -0.127908D-03 0.567682D-01 -0.295423D+00 + 30 -0.620563D-02 -0.496207D-02 -0.970553D-03 0.485064D-02 -0.206959D-01 + 31 -0.677011D-01 -0.233658D-02 0.120689D-02 0.259748D-01 0.960851D-01 + 32 0.896469D-02 -0.236593D-02 0.995137D-04 0.315884D-01 -0.234780D-01 + 33 -0.808621D-03 -0.751426D-03 0.299895D-02 0.406792D-02 0.132334D-03 + 21 22 23 24 25 + 21 0.608445D+00 + 22 -0.766572D-01 0.727143D-01 + 23 0.847072D-01 -0.521669D-01 0.113346D+00 + 24 -0.241591D+00 0.827433D-01 -0.999424D-01 0.245275D+00 + 25 0.102985D+00 0.578135D-02 -0.346605D-02 -0.121333D-01 0.893779D-01 + 26 -0.435795D-01 -0.661646D-02 0.475384D-02 0.886745D-02 -0.400503D-01 + 27 -0.252122D+00 0.129352D-01 -0.453184D-02 -0.165832D-01 -0.107708D+00 + 28 -0.275073D-02 0.574598D-02 0.227158D-01 0.396292D-03 0.645116D-02 + 29 -0.156138D-01 -0.284993D-02 -0.343158D-01 0.343109D-02 -0.361094D-02 + 30 -0.754377D-01 0.264273D-03 0.240642D-01 0.152004D-01 -0.175121D-02 + 31 0.155440D-01 -0.887232D-02 -0.544001D-02 0.278699D-02 -0.101904D-01 + 32 -0.195091D-02 0.195873D-02 -0.297587D-02 -0.734887D-03 0.182679D-02 + 33 -0.203660D-02 -0.108080D-02 0.269944D-02 -0.581684D-03 0.121112D-02 + 26 27 28 29 30 + 26 0.770072D-01 + 27 0.624361D-01 0.260980D+00 + 28 0.256724D-01 0.465907D-02 0.304200D+00 + 29 -0.273837D-01 -0.125446D-01 -0.177636D-01 0.439775D+00 + 30 -0.305125D-01 0.790813D-02 0.312575D-02 0.357492D-01 0.632094D-01 + 31 -0.503757D-02 -0.543264D-02 -0.139353D+00 -0.370428D-01 -0.642470D-02 + 32 -0.272530D-02 0.576583D-03 0.281191D-02 -0.424436D-01 -0.295230D-02 + 33 -0.353963D-02 -0.126730D-02 -0.114157D-02 -0.414677D-02 -0.133152D-01 + 31 32 33 + 31 0.132511D+00 + 32 -0.350639D-01 0.876795D-01 + 33 -0.173436D-02 0.534518D-02 0.256393D-01 + Leave Link 716 at Thu Aug 8 18:28:06 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 5 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000031301 + Cycle 3 NS= 96 Truncation Error = 0.000000054 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000004242 at pt 28 + Maximum DWI gradient std dev = 0.003249520 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.302841 + Old End Point Energy = -210.302841 + Corrected End Point Energy = -210.302840 + Predictor End-Start Dist. = 0.077077 + Old End-Start Dist. = 0.077077 + New End-Start Dist. = 0.077029 + New End-Old End Dist. = 0.000283 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 5 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.372403 -0.521412 0.035696 + 2 1 1.586797 -0.997675 0.989685 + 3 1 1.797744 -0.988286 -0.849718 + 4 7 1.174596 0.807427 0.071272 + 5 1 1.312603 1.241508 -0.839714 + 6 1 -0.161382 1.008886 0.206475 + 7 6 -1.328055 0.530786 0.036207 + 8 1 -1.705164 1.036897 -0.854958 + 9 1 -1.783554 0.846079 0.978268 + 10 8 -1.123020 -0.788263 -0.087665 + 11 1 -0.072188 -0.967380 -0.085154 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07703 + NET REACTION COORDINATE UP TO THIS POINT = 0.37322 + # OF POINTS ALONG THE PATH = 5 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 6 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 3 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 18:28:06 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.374354 -0.518134 0.035729 + 2 1 0 1.580753 -0.998745 0.989351 + 3 1 0 1.792047 -0.989792 -0.851106 + 4 7 0 1.176188 0.805068 0.071609 + 5 1 0 1.309185 1.237608 -0.841185 + 6 1 0 -0.187885 1.006938 0.203285 + 7 6 0 -1.326311 0.531926 0.036526 + 8 1 0 -1.709093 1.034344 -0.854272 + 9 1 0 -1.788417 0.843382 0.976497 + 10 8 0 -1.122705 -0.788741 -0.087707 + 11 1 0 -0.092853 -0.965969 -0.085899 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.087650 0.000000 + 3 H 1.087844 1.852567 0.000000 + 4 N 1.338440 2.063896 2.110026 0.000000 + 5 H 1.963633 2.902738 2.279159 1.018809 0.000000 + 6 H 2.189637 2.787247 3.003132 1.385202 1.839930 + 7 C 2.897623 3.420797 3.581574 2.517606 2.866044 + 8 H 3.565100 4.284330 4.044146 3.038860 3.025144 + 9 H 3.569578 3.839909 4.418187 3.099866 3.613104 + 10 O 2.514710 2.917677 3.019765 2.801877 3.253907 + 11 H 1.538846 1.989521 2.034443 2.184456 2.718809 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.244773 0.000000 + 8 H 1.852904 1.092001 0.000000 + 9 H 1.785024 1.092745 1.842409 0.000000 + 10 O 2.045245 1.342032 2.062792 2.059011 0.000000 + 11 H 1.996252 1.944247 2.684005 2.697660 1.044992 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7009978 4.9640255 3.8879133 + Leave Link 202 at Thu Aug 8 18:28:06 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 130.0684518985 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037940906 Hartrees. + Nuclear repulsion after empirical dispersion term = 130.0646578079 Hartrees. + Leave Link 301 at Thu Aug 8 18:28:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.17D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 18:28:07 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 18:28:07 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001959 -0.000339 -0.000224 + Rot= 1.000000 0.000059 0.000007 -0.000022 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.392778560646 + Leave Link 401 at Thu Aug 8 18:28:09 2024, MaxMem= 939524096 cpu: 15.8 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.305099883994 + DIIS: error= 1.24D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.305099883994 IErMin= 1 ErrMin= 1.24D-03 + ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-04 BMatP= 5.93D-04 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.580 Goal= None Shift= 0.000 + GapD= 0.580 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.45D-04 MaxDP=9.06D-03 OVMax= 1.62D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.45D-04 CP: 1.00D+00 + E= -210.305815114558 Delta-E= -0.000715230564 Rises=F Damp=F + DIIS: error= 7.23D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.305815114558 IErMin= 2 ErrMin= 7.23D-04 + ErrMax= 7.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 5.93D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.23D-03 + Coeff-Com: 0.163D+00 0.837D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.162D+00 0.838D+00 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=5.11D-05 MaxDP=2.60D-03 DE=-7.15D-04 OVMax= 4.13D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.03D-05 CP: 1.00D+00 1.06D+00 + E= -210.305895285374 Delta-E= -0.000080170815 Rises=F Damp=F + DIIS: error= 4.66D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.305895285374 IErMin= 3 ErrMin= 4.66D-04 + ErrMax= 4.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-05 BMatP= 1.23D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.66D-03 + Coeff-Com: -0.554D-01 0.441D+00 0.615D+00 + Coeff-En: 0.000D+00 0.177D+00 0.823D+00 + Coeff: -0.551D-01 0.439D+00 0.616D+00 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=2.51D-05 MaxDP=1.52D-03 DE=-8.02D-05 OVMax= 3.78D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.38D-05 CP: 1.00D+00 1.10D+00 9.01D-01 + E= -210.305967072210 Delta-E= -0.000071786836 Rises=F Damp=F + DIIS: error= 1.70D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.305967072210 IErMin= 4 ErrMin= 1.70D-04 + ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-06 BMatP= 7.32D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 + Coeff-Com: -0.189D-01-0.125D-01 0.151D+00 0.880D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.188D-01-0.125D-01 0.151D+00 0.880D+00 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=1.15D-05 MaxDP=3.45D-04 DE=-7.18D-05 OVMax= 2.07D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.15D-06 CP: 1.00D+00 1.11D+00 1.02D+00 1.27D+00 + E= -210.305973750730 Delta-E= -0.000006678520 Rises=F Damp=F + DIIS: error= 6.60D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.305973750730 IErMin= 5 ErrMin= 6.60D-05 + ErrMax= 6.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 3.89D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.194D-02-0.880D-01-0.187D-01 0.453D+00 0.655D+00 + Coeff: -0.194D-02-0.880D-01-0.187D-01 0.453D+00 0.655D+00 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=6.19D-06 MaxDP=2.84D-04 DE=-6.68D-06 OVMax= 5.55D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.16D-06 CP: 1.00D+00 1.11D+00 1.09D+00 1.45D+00 1.05D+00 + E= -210.305975726524 Delta-E= -0.000001975794 Rises=F Damp=F + DIIS: error= 1.73D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.305975726524 IErMin= 6 ErrMin= 1.73D-05 + ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-08 BMatP= 1.37D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.432D-02-0.350D-01-0.392D-01-0.199D-01 0.173D+00 0.916D+00 + Coeff: 0.432D-02-0.350D-01-0.392D-01-0.199D-01 0.173D+00 0.916D+00 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=3.54D-06 MaxDP=1.16D-04 DE=-1.98D-06 OVMax= 5.73D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.03D-06 CP: 1.00D+00 1.11D+00 1.12D+00 1.55D+00 1.28D+00 + CP: 1.27D+00 + E= -210.305976026913 Delta-E= -0.000000300389 Rises=F Damp=F + DIIS: error= 6.68D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.305976026913 IErMin= 7 ErrMin= 6.68D-06 + ErrMax= 6.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 9.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.132D-02-0.385D-02-0.835D-02-0.376D-01-0.171D-01 0.305D+00 + Coeff-Com: 0.761D+00 + Coeff: 0.132D-02-0.385D-02-0.835D-02-0.376D-01-0.171D-01 0.305D+00 + Coeff: 0.761D+00 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=8.40D-07 MaxDP=4.88D-05 DE=-3.00D-07 OVMax= 1.19D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.66D-07 CP: 1.00D+00 1.11D+00 1.12D+00 1.56D+00 1.34D+00 + CP: 1.43D+00 1.13D+00 + E= -210.305976055095 Delta-E= -0.000000028183 Rises=F Damp=F + DIIS: error= 2.57D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.305976055095 IErMin= 8 ErrMin= 2.57D-06 + ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-09 BMatP= 1.59D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.601D-03 0.767D-02 0.742D-02-0.112D-01-0.610D-01-0.966D-01 + Coeff-Com: 0.304D+00 0.850D+00 + Coeff: -0.601D-03 0.767D-02 0.742D-02-0.112D-01-0.610D-01-0.966D-01 + Coeff: 0.304D+00 0.850D+00 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=4.77D-07 MaxDP=2.10D-05 DE=-2.82D-08 OVMax= 6.96D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.84D-07 CP: 1.00D+00 1.11D+00 1.12D+00 1.57D+00 1.37D+00 + CP: 1.51D+00 1.32D+00 1.18D+00 + E= -210.305976063202 Delta-E= -0.000000008107 Rises=F Damp=F + DIIS: error= 9.71D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.305976063202 IErMin= 9 ErrMin= 9.71D-07 + ErrMax= 9.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-10 BMatP= 3.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.259D-03 0.184D-02 0.234D-02 0.414D-02-0.103D-01-0.546D-01 + Coeff-Com: -0.423D-01 0.117D+00 0.982D+00 + Coeff: -0.259D-03 0.184D-02 0.234D-02 0.414D-02-0.103D-01-0.546D-01 + Coeff: -0.423D-01 0.117D+00 0.982D+00 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=1.51D-07 MaxDP=9.15D-06 DE=-8.11D-09 OVMax= 2.52D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 6.73D-08 CP: 1.00D+00 1.11D+00 1.12D+00 1.57D+00 1.37D+00 + CP: 1.52D+00 1.37D+00 1.39D+00 1.33D+00 + E= -210.305976064163 Delta-E= -0.000000000961 Rises=F Damp=F + DIIS: error= 2.88D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.305976064163 IErMin=10 ErrMin= 2.88D-07 + ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-11 BMatP= 2.37D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.488D-04-0.101D-02-0.810D-03 0.303D-02 0.752D-02 0.657D-02 + Coeff-Com: -0.548D-01-0.123D+00 0.176D+00 0.987D+00 + Coeff: 0.488D-04-0.101D-02-0.810D-03 0.303D-02 0.752D-02 0.657D-02 + Coeff: -0.548D-01-0.123D+00 0.176D+00 0.987D+00 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=5.87D-08 MaxDP=1.94D-06 DE=-9.61D-10 OVMax= 7.79D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.72D-08 CP: 1.00D+00 1.11D+00 1.12D+00 1.57D+00 1.37D+00 + CP: 1.52D+00 1.37D+00 1.46D+00 1.53D+00 1.35D+00 + E= -210.305976064280 Delta-E= -0.000000000117 Rises=F Damp=F + DIIS: error= 6.64D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.305976064280 IErMin=11 ErrMin= 6.64D-08 + ErrMax= 6.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-12 BMatP= 2.96D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.246D-04-0.284D-03-0.235D-03 0.139D-03 0.170D-02 0.444D-02 + Coeff-Com: -0.293D-02-0.267D-01-0.459D-01 0.155D+00 0.915D+00 + Coeff: 0.246D-04-0.284D-03-0.235D-03 0.139D-03 0.170D-02 0.444D-02 + Coeff: -0.293D-02-0.267D-01-0.459D-01 0.155D+00 0.915D+00 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=1.47D-08 MaxDP=3.61D-07 DE=-1.17D-10 OVMax= 1.41D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 5.54D-09 CP: 1.00D+00 1.11D+00 1.12D+00 1.57D+00 1.37D+00 + CP: 1.52D+00 1.37D+00 1.47D+00 1.55D+00 1.50D+00 + CP: 1.22D+00 + E= -210.305976064282 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.32D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.305976064282 IErMin=12 ErrMin= 2.32D-08 + ErrMax= 2.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-13 BMatP= 2.19D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D-05 0.626D-04 0.575D-04-0.343D-03-0.503D-03-0.107D-03 + Coeff-Com: 0.618D-02 0.866D-02-0.322D-01-0.820D-01 0.181D+00 0.919D+00 + Coeff: -0.112D-05 0.626D-04 0.575D-04-0.343D-03-0.503D-03-0.107D-03 + Coeff: 0.618D-02 0.866D-02-0.322D-01-0.820D-01 0.181D+00 0.919D+00 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=4.81D-09 MaxDP=1.12D-07 DE=-1.76D-12 OVMax= 4.56D-07 + + SCF Done: E(RwB97XD) = -210.305976064 A.U. after 12 cycles + NFock= 12 Conv=0.48D-08 -V/T= 2.0042 + KE= 2.094159907142D+02 PE=-7.519120050113D+02 EE= 2.021253804249D+02 + Leave Link 502 at Thu Aug 8 18:29:08 2024, MaxMem= 939524096 cpu: 568.4 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.22297666D+02 + + Leave Link 801 at Thu Aug 8 18:29:08 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 18:29:08 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 18:29:08 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 18:30:00 2024, MaxMem= 939524096 cpu: 510.2 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.17D-02 1.01D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 1.82D-02 4.35D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 4.44D-04 3.07D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 5.04D-06 3.80D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 4.20D-08 3.43D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 3.19D-10 2.35D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 2.47D-12 2.82D-07. + 8 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 1.89D-14 2.05D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 4.02D-16 2.97D-09. + InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 + Solved reduced A of dimension 219 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 18:33:33 2024, MaxMem= 939524096 cpu: 2099.9 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 18:33:33 2024, MaxMem= 939524096 cpu: 2.4 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 18:33:33 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 18:36:03 2024, MaxMem= 939524096 cpu: 1493.5 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 6.23217462D-01 2.07730879D-01-3.97184424D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.025571430 0.040914755 0.000558035 + 2 1 -0.006480279 -0.001186735 -0.000349659 + 3 1 -0.006050509 -0.001690319 -0.001447984 + 4 7 0.024395306 -0.034265556 0.004508302 + 5 1 -0.003486376 -0.003926632 -0.001459199 + 6 1 -0.027853879 -0.001525122 -0.003125082 + 7 6 0.020686989 0.016523555 0.004284167 + 8 1 -0.004419636 -0.002705992 0.000722985 + 9 1 -0.005495966 -0.002898510 -0.001910799 + 10 8 0.002983965 -0.010021243 -0.000975519 + 11 1 -0.019851044 0.000781800 -0.000805248 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.040914755 RMS 0.013833540 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.223608D+00 + 2 -0.184625D+00 0.590406D+00 + 3 -0.568172D-01 -0.258321D-01 0.646541D+00 + 4 -0.407735D-01 0.405695D-01 -0.466273D-01 0.402939D-01 + 5 0.277709D-01 -0.896933D-01 0.912707D-01 -0.313000D-01 0.113755D+00 + 6 -0.372857D-01 0.998525D-01 -0.278036D+00 0.448712D-01 -0.111896D+00 + 7 -0.758870D-01 0.588402D-01 0.942689D-01 0.447298D-02 -0.228939D-02 + 8 0.487678D-01 -0.908983D-01 -0.805600D-01 -0.515133D-02 0.702939D-02 + 9 0.862017D-01 -0.864968D-01 -0.248914D+00 0.108437D-01 -0.108492D-01 + 10 -0.969816D-01 0.147897D-01 0.135846D-01 0.880713D-03 0.435936D-02 + 11 0.903109D-01 -0.365005D+00 -0.238054D-01 -0.700783D-02 -0.258473D-01 + 12 0.810273D-02 0.309432D-01 -0.117533D+00 -0.289235D-02 0.308324D-01 + 13 0.140773D-02 0.576628D-02 -0.165173D-02 0.111154D-01 0.513935D-02 + 14 -0.166014D-02 -0.228811D-01 0.426732D-01 0.910318D-03 -0.521135D-02 + 15 0.112714D-02 -0.116537D-01 -0.119250D-02 0.594579D-03 0.173634D-02 + 16 0.255051D-01 0.786887D-01 0.155665D-03 -0.858773D-02 -0.202972D-02 + 17 0.137658D-01 -0.331396D-02 -0.457351D-02 -0.105580D-02 -0.772168D-03 + 18 0.732000D-03 -0.153133D-02 0.552745D-03 -0.343533D-03 0.317730D-03 + 19 -0.289898D-01 -0.304794D-01 -0.126574D-02 0.278549D-02 0.146915D-03 + 20 -0.364583D-01 -0.625462D-01 -0.293789D-02 0.110222D-01 0.228549D-02 + 21 -0.567312D-02 -0.137271D-01 0.315744D-02 0.122661D-02 0.789183D-03 + 22 0.440255D-02 0.788132D-02 -0.112836D-02 -0.214522D-02 -0.486484D-03 + 23 0.899919D-03 0.289231D-02 0.235358D-03 -0.695711D-03 -0.157471D-03 + 24 -0.290101D-03 -0.709806D-03 -0.982015D-04 0.287991D-03 -0.119568D-03 + 25 0.462717D-02 0.891470D-02 0.176197D-02 -0.117275D-02 -0.200950D-03 + 26 0.814738D-03 0.332107D-02 -0.569657D-04 -0.386546D-03 -0.166167D-03 + 27 0.112862D-02 0.312302D-02 0.213522D-03 -0.439839D-03 -0.992680D-04 + 28 -0.728095D-01 -0.650441D-01 -0.587588D-02 0.866006D-02 0.267196D-02 + 29 0.521406D-01 0.461497D-01 0.383257D-02 -0.983528D-02 -0.193702D-02 + 30 0.367662D-02 0.514121D-02 -0.358422D-02 -0.146952D-02 -0.530167D-03 + 31 0.558910D-01 0.646985D-01 0.359516D-02 -0.155294D-01 -0.378195D-02 + 32 -0.117267D-01 -0.843183D-02 -0.246064D-03 0.293046D-02 0.715383D-03 + 33 -0.902665D-03 0.890867D-03 -0.110735D-02 -0.605154D-02 -0.145225D-02 + 6 7 8 9 10 + 6 0.283456D+00 + 7 -0.604357D-02 0.709098D-01 + 8 0.954273D-02 -0.565521D-01 0.107748D+00 + 9 -0.146345D-01 -0.952360D-01 0.990692D-01 0.253660D+00 + 10 -0.150164D-02 0.166140D-01 0.208168D-01 0.475163D-02 0.150780D+00 + 11 0.383665D-02 -0.368931D-02 -0.259529D-01 -0.284521D-02 0.783872D-03 + 12 0.971865D-02 0.100132D-02 -0.284153D-01 0.662559D-02 -0.593560D-01 + 13 -0.108614D-02 -0.805826D-02 -0.175453D-02 -0.261588D-02 -0.443378D-01 + 14 -0.182553D-02 -0.102766D-02 0.209768D-02 -0.299910D-03 -0.113356D-01 + 15 0.173477D-02 -0.773889D-03 -0.894943D-03 0.321011D-02 0.535862D-01 + 16 0.137149D-02 -0.596836D-02 -0.559792D-02 -0.391699D-02 0.416068D-01 + 17 0.229903D-03 0.107236D-02 -0.169511D-02 0.377597D-03 0.428781D-02 + 18 -0.236950D-03 0.692500D-03 -0.112390D-02 -0.992067D-04 0.243205D-02 + 19 -0.187891D-03 0.326949D-02 0.137794D-02 0.934214D-03 -0.788471D-01 + 20 -0.275721D-03 0.546884D-02 0.313291D-02 0.199942D-02 -0.646733D-01 + 21 -0.534867D-03 0.230731D-02 0.840487D-03 0.770948D-03 -0.236619D-01 + 22 0.251146D-03 0.106838D-03 -0.696896D-04 -0.109101D-03 0.451736D-02 + 23 -0.193285D-03 -0.679267D-04 -0.128411D-03 0.443322D-05 0.205923D-02 + 24 -0.246863D-04 0.133926D-03 0.136203D-04 0.358430D-04 -0.868543D-03 + 25 0.226478D-03 -0.107390D-02 -0.630874D-03 -0.608606D-03 0.888632D-02 + 26 -0.631576D-05 -0.445717D-03 -0.281857D-03 0.585180D-05 0.353500D-02 + 27 0.743604D-04 -0.538855D-03 -0.712147D-04 -0.175117D-03 0.395760D-02 + 28 -0.317579D-03 0.554791D-02 0.282770D-02 0.174266D-02 -0.339589D-01 + 29 -0.160326D-03 -0.368285D-02 -0.163180D-02 -0.567870D-03 0.322917D-01 + 30 0.144124D-02 -0.537994D-03 0.196471D-03 0.103293D-02 0.559662D-02 + 31 -0.297808D-03 -0.993350D-02 -0.403382D-02 -0.198741D-02 0.308406D-01 + 32 0.895317D-03 0.237357D-02 0.580017D-03 -0.397489D-03 -0.691452D-02 + 33 -0.295854D-02 0.472633D-02 0.140292D-02 -0.151256D-02 0.147939D-02 + 11 12 13 14 15 + 11 0.542056D+00 + 12 -0.146875D+00 0.467176D+00 + 13 -0.199577D-01 0.432666D-01 0.462649D-01 + 14 -0.981786D-01 0.113257D+00 0.156035D-01 0.124433D+00 + 15 0.164815D+00 -0.355561D+00 -0.501651D-01 -0.153177D+00 0.352485D+00 + 16 -0.550236D-01 0.136544D-01 -0.663500D-02 -0.226401D-02 -0.421009D-02 + 17 -0.186446D-01 0.384442D-02 -0.484788D-02 0.135736D-02 0.579881D-03 + 18 0.462168D-02 -0.114325D-01 0.125037D-01 -0.185352D-02 -0.260548D-02 + 19 0.439609D-01 0.463337D-03 0.270778D-02 0.753359D-03 0.309395D-02 + 20 0.462895D-01 0.361911D-02 -0.965779D-04 0.106288D-02 0.185920D-02 + 21 0.779862D-02 -0.234237D-02 0.234417D-02 0.167342D-02 0.280504D-02 + 22 -0.666289D-02 -0.130486D-02 -0.336644D-03 0.203088D-03 0.147852D-03 + 23 -0.191994D-02 -0.538243D-03 0.119594D-03 0.207035D-03 0.193215D-03 + 24 0.344524D-03 0.977181D-03 -0.456680D-03 0.836966D-05 0.148778D-03 + 25 -0.669848D-02 -0.663856D-03 -0.211099D-03 -0.334112D-03 -0.101958D-02 + 26 -0.188935D-02 0.130501D-03 0.946108D-04 -0.121388D-03 -0.261256D-03 + 27 -0.219759D-02 0.658836D-03 -0.690815D-03 -0.115821D-03 -0.133217D-03 + 28 0.305475D-01 0.255714D-02 -0.977360D-03 0.895809D-03 -0.215071D-03 + 29 -0.478580D-01 -0.620412D-02 -0.673764D-03 -0.204125D-02 -0.324103D-02 + 30 -0.481231D-02 0.494877D-02 -0.134111D-02 -0.639301D-03 -0.648880D-03 + 31 -0.665632D-01 -0.482849D-02 -0.939640D-03 -0.174459D-02 -0.216596D-02 + 32 -0.305018D-02 -0.594442D-03 0.607063D-03 -0.724083D-03 0.441338D-04 + 33 -0.881194D-03 -0.323677D-02 -0.106990D-03 0.298587D-03 -0.243160D-03 + 16 17 18 19 20 + 16 0.452531D-01 + 17 0.120802D-01 0.964042D-01 + 18 -0.759748D-02 0.384899D-02 0.580036D-01 + 19 -0.216199D-01 -0.100975D-01 -0.874350D-02 0.357182D+00 + 20 0.419318D-01 -0.424221D-01 -0.351921D-02 -0.158466D+00 0.516926D+00 + 21 0.938443D-02 0.890870D-03 -0.438201D-01 -0.245449D-01 -0.204228D-01 + 22 -0.149641D-01 0.666102D-02 -0.172218D-01 -0.695186D-01 0.516740D-01 + 23 -0.404546D-02 0.390898D-02 -0.711681D-02 0.395274D-01 -0.849911D-01 + 24 0.681211D-03 0.692315D-03 -0.297493D-02 -0.748961D-01 0.872356D-01 + 25 -0.228396D-01 0.142488D-02 0.189811D-01 -0.827575D-01 0.419513D-01 + 26 -0.686387D-02 0.190680D-02 0.700004D-02 0.283175D-01 -0.542000D-01 + 27 -0.306256D-02 0.191556D-03 0.498849D-03 0.967089D-01 -0.460270D-01 + 28 0.305377D-01 -0.197305D-01 -0.218281D-02 -0.106963D+00 0.189415D-01 + 29 -0.655536D-01 -0.350048D-01 -0.757714D-03 0.518588D-01 -0.301628D+00 + 30 -0.582625D-02 -0.540385D-02 -0.843296D-03 0.436236D-02 -0.214254D-01 + 31 -0.622879D-01 -0.356035D-02 0.747859D-03 0.227508D-01 0.887051D-01 + 32 0.867749D-02 -0.172453D-02 0.114027D-03 0.331006D-01 -0.239099D-01 + 33 -0.633832D-03 -0.678174D-03 0.295717D-02 0.407536D-02 -0.105246D-03 + 21 22 23 24 25 + 21 0.606196D+00 + 22 -0.774892D-01 0.751479D-01 + 23 0.835654D-01 -0.521632D-01 0.112635D+00 + 24 -0.240560D+00 0.844540D-01 -0.986903D-01 0.244666D+00 + 25 0.103602D+00 0.587156D-02 -0.353786D-02 -0.123833D-01 0.924155D-01 + 26 -0.426592D-01 -0.677599D-02 0.458783D-02 0.867514D-02 -0.396774D-01 + 27 -0.250545D+00 0.132000D-01 -0.431765D-02 -0.167360D-01 -0.109424D+00 + 28 -0.211049D-02 0.514143D-02 0.228614D-01 0.670249D-03 0.578913D-02 + 29 -0.167504D-01 -0.217961D-02 -0.338758D-01 0.329795D-02 -0.300449D-02 + 30 -0.728589D-01 0.265094D-03 0.240047D-01 0.151944D-01 -0.170117D-02 + 31 0.146149D-01 -0.822305D-02 -0.495743D-02 0.266732D-02 -0.953481D-02 + 32 -0.199856D-02 0.191838D-02 -0.315802D-02 -0.747837D-03 0.179336D-02 + 33 -0.226904D-02 -0.106482D-02 0.285314D-02 -0.628604D-03 0.122892D-02 + 26 27 28 29 30 + 26 0.766695D-01 + 27 0.612005D-01 0.259542D+00 + 28 0.259279D-01 0.431698D-02 0.344387D+00 + 29 -0.269322D-01 -0.122584D-01 -0.284505D-01 0.448146D+00 + 30 -0.303295D-01 0.793675D-02 0.293371D-02 0.369657D-01 0.582113D-01 + 31 -0.454027D-02 -0.515593D-02 -0.185354D+00 -0.229110D-01 -0.595837D-02 + 32 -0.289430D-02 0.571922D-03 0.855133D-02 -0.433867D-01 -0.316748D-02 + 33 -0.369879D-02 -0.133540D-02 -0.151892D-02 -0.415632D-02 -0.108301D-01 + 31 32 33 + 31 0.182320D+00 + 32 -0.413110D-01 0.859842D-01 + 33 -0.123124D-02 0.552647D-02 0.211643D-01 + Leave Link 716 at Thu Aug 8 18:36:03 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 6 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000029057 + Cycle 3 NS= 96 Truncation Error = 0.000000051 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000004392 at pt 19 + Maximum DWI gradient std dev = 0.002965310 at pt 47 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.305976 + Old End Point Energy = -210.305976 + Corrected End Point Energy = -210.305975 + Predictor End-Start Dist. = 0.077095 + Old End-Start Dist. = 0.077095 + New End-Start Dist. = 0.077062 + New End-Old End Dist. = 0.000316 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 6 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.374361 -0.518122 0.035729 + 2 1 1.580727 -0.998748 0.989344 + 3 1 1.792021 -0.989795 -0.851107 + 4 7 1.176195 0.805059 0.071610 + 5 1 1.309169 1.237588 -0.841186 + 6 1 -0.187899 1.006967 0.203283 + 7 6 -1.326313 0.531925 0.036526 + 8 1 -1.709109 1.034332 -0.854267 + 9 1 -1.788436 0.843370 0.976486 + 10 8 -1.122716 -0.788738 -0.087706 + 11 1 -0.092724 -0.965991 -0.085900 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07706 + NET REACTION COORDINATE UP TO THIS POINT = 0.45029 + # OF POINTS ALONG THE PATH = 6 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 7 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 3 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 18:36:03 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.376544 -0.514770 0.035785 + 2 1 0 1.574295 -0.999961 0.989015 + 3 1 0 1.786059 -0.991543 -0.852521 + 4 7 0 1.177988 0.802661 0.071905 + 5 1 0 1.305854 1.233893 -0.842554 + 6 1 0 -0.215104 1.005885 0.200408 + 7 6 0 -1.324697 0.533434 0.036898 + 8 1 0 -1.713682 1.031669 -0.853565 + 9 1 0 -1.794153 0.840478 0.974582 + 10 8 0 -1.122633 -0.789466 -0.087781 + 11 1 0 -0.110982 -0.965699 -0.086705 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.087734 0.000000 + 3 H 1.088165 1.853691 0.000000 + 4 N 1.332798 2.060970 2.107957 0.000000 + 5 H 1.958136 2.901174 2.276678 1.019091 0.000000 + 6 H 2.207450 2.801297 3.017123 1.413689 1.858244 + 7 C 2.897487 3.414964 3.576789 2.517367 2.860747 + 8 H 3.568180 4.281754 4.042471 3.044781 3.026320 + 9 H 3.573704 3.838472 4.417299 3.106425 3.614804 + 10 O 2.517263 2.911567 3.014324 2.802361 3.249802 + 11 H 1.559191 1.999627 2.045948 2.194014 2.723406 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.217022 0.000000 + 8 H 1.832283 1.092004 0.000000 + 9 H 1.766381 1.092665 1.839878 0.000000 + 10 O 2.032228 1.344038 2.062110 2.058221 0.000000 + 11 H 1.995099 1.932817 2.673238 2.687317 1.026888 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7293044 4.9602520 3.8878011 + Leave Link 202 at Thu Aug 8 18:36:03 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 130.1668564609 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037959934 Hartrees. + Nuclear repulsion after empirical dispersion term = 130.1630604675 Hartrees. + Leave Link 301 at Thu Aug 8 18:36:03 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.17D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 18:36:04 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 18:36:04 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001968 -0.000360 -0.000218 + Rot= 1.000000 0.000055 0.000011 -0.000034 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.393345217569 + Leave Link 401 at Thu Aug 8 18:36:06 2024, MaxMem= 939524096 cpu: 17.5 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.308438289544 + DIIS: error= 1.18D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.308438289544 IErMin= 1 ErrMin= 1.18D-03 + ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-04 BMatP= 5.57D-04 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.584 Goal= None Shift= 0.000 + GapD= 0.584 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.41D-04 MaxDP=8.24D-03 OVMax= 1.51D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.41D-04 CP: 1.00D+00 + E= -210.309107016826 Delta-E= -0.000668727282 Rises=F Damp=F + DIIS: error= 6.55D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.309107016826 IErMin= 2 ErrMin= 6.55D-04 + ErrMax= 6.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-05 BMatP= 5.57D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.55D-03 + Coeff-Com: 0.129D+00 0.871D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.129D+00 0.871D+00 + Gap= 0.344 Goal= None Shift= 0.000 + RMSDP=4.74D-05 MaxDP=2.30D-03 DE=-6.69D-04 OVMax= 3.75D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.61D-05 CP: 1.00D+00 1.08D+00 + E= -210.309175129419 Delta-E= -0.000068112593 Rises=F Damp=F + DIIS: error= 4.03D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.309175129419 IErMin= 3 ErrMin= 4.03D-04 + ErrMax= 4.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-05 BMatP= 9.64D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03 + Coeff-Com: -0.512D-01 0.445D+00 0.606D+00 + Coeff-En: 0.000D+00 0.127D+00 0.873D+00 + Coeff: -0.510D-01 0.444D+00 0.607D+00 + Gap= 0.344 Goal= None Shift= 0.000 + RMSDP=2.28D-05 MaxDP=1.47D-03 DE=-6.81D-05 OVMax= 3.35D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.16D-05 CP: 1.00D+00 1.12D+00 9.06D-01 + E= -210.309232617947 Delta-E= -0.000057488528 Rises=F Damp=F + DIIS: error= 1.54D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.309232617947 IErMin= 4 ErrMin= 1.54D-04 + ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-06 BMatP= 5.93D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 + Coeff-Com: -0.176D-01-0.172D-01 0.157D+00 0.878D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.176D-01-0.172D-01 0.157D+00 0.878D+00 + Gap= 0.344 Goal= None Shift= 0.000 + RMSDP=1.06D-05 MaxDP=3.18D-04 DE=-5.75D-05 OVMax= 1.87D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.52D-06 CP: 1.00D+00 1.13D+00 1.04D+00 1.27D+00 + E= -210.309238514393 Delta-E= -0.000005896446 Rises=F Damp=F + DIIS: error= 6.46D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.309238514393 IErMin= 5 ErrMin= 6.46D-05 + ErrMax= 6.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 3.49D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.180D-02-0.869D-01-0.128D-01 0.434D+00 0.668D+00 + Coeff: -0.180D-02-0.869D-01-0.128D-01 0.434D+00 0.668D+00 + Gap= 0.344 Goal= None Shift= 0.000 + RMSDP=5.56D-06 MaxDP=2.39D-04 DE=-5.90D-06 OVMax= 5.13D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.89D-06 CP: 1.00D+00 1.13D+00 1.10D+00 1.43D+00 1.06D+00 + E= -210.309240091638 Delta-E= -0.000001577245 Rises=F Damp=F + DIIS: error= 1.70D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.309240091638 IErMin= 6 ErrMin= 1.70D-05 + ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-08 BMatP= 1.08D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.395D-02-0.350D-01-0.374D-01-0.148D-01 0.199D+00 0.885D+00 + Coeff: 0.395D-02-0.350D-01-0.374D-01-0.148D-01 0.199D+00 0.885D+00 + Gap= 0.344 Goal= None Shift= 0.000 + RMSDP=3.07D-06 MaxDP=1.05D-04 DE=-1.58D-06 OVMax= 5.12D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.64D-07 CP: 1.00D+00 1.13D+00 1.13D+00 1.52D+00 1.29D+00 + CP: 1.23D+00 + E= -210.309240339761 Delta-E= -0.000000248123 Rises=F Damp=F + DIIS: error= 6.64D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.309240339761 IErMin= 7 ErrMin= 6.64D-06 + ErrMax= 6.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 8.49D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D-02-0.465D-02-0.962D-02-0.385D-01-0.724D-02 0.326D+00 + Coeff-Com: 0.733D+00 + Coeff: 0.135D-02-0.465D-02-0.962D-02-0.385D-01-0.724D-02 0.326D+00 + Coeff: 0.733D+00 + Gap= 0.344 Goal= None Shift= 0.000 + RMSDP=7.80D-07 MaxDP=4.41D-05 DE=-2.48D-07 OVMax= 1.10D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.47D-07 CP: 1.00D+00 1.13D+00 1.13D+00 1.54D+00 1.34D+00 + CP: 1.39D+00 1.11D+00 + E= -210.309240365994 Delta-E= -0.000000026234 Rises=F Damp=F + DIIS: error= 2.41D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.309240365994 IErMin= 8 ErrMin= 2.41D-06 + ErrMax= 2.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-09 BMatP= 1.60D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.548D-03 0.758D-02 0.694D-02-0.116D-01-0.638D-01-0.895D-01 + Coeff-Com: 0.270D+00 0.881D+00 + Coeff: -0.548D-03 0.758D-02 0.694D-02-0.116D-01-0.638D-01-0.895D-01 + Coeff: 0.270D+00 0.881D+00 + Gap= 0.344 Goal= None Shift= 0.000 + RMSDP=4.53D-07 MaxDP=1.89D-05 DE=-2.62D-08 OVMax= 6.83D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.76D-07 CP: 1.00D+00 1.13D+00 1.14D+00 1.55D+00 1.37D+00 + CP: 1.47D+00 1.30D+00 1.20D+00 + E= -210.309240373175 Delta-E= -0.000000007181 Rises=F Damp=F + DIIS: error= 8.68D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.309240373175 IErMin= 9 ErrMin= 8.68D-07 + ErrMax= 8.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 2.84D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.238D-03 0.177D-02 0.224D-02 0.408D-02-0.110D-01-0.525D-01 + Coeff-Com: -0.464D-01 0.110D+00 0.992D+00 + Coeff: -0.238D-03 0.177D-02 0.224D-02 0.408D-02-0.110D-01-0.525D-01 + Coeff: -0.464D-01 0.110D+00 0.992D+00 + Gap= 0.344 Goal= None Shift= 0.000 + RMSDP=1.41D-07 MaxDP=8.21D-06 DE=-7.18D-09 OVMax= 2.39D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 6.13D-08 CP: 1.00D+00 1.13D+00 1.14D+00 1.55D+00 1.37D+00 + CP: 1.49D+00 1.35D+00 1.41D+00 1.34D+00 + E= -210.309240374019 Delta-E= -0.000000000844 Rises=F Damp=F + DIIS: error= 2.60D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.309240374019 IErMin=10 ErrMin= 2.60D-07 + ErrMax= 2.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-11 BMatP= 2.04D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.455D-04-0.100D-02-0.754D-03 0.299D-02 0.783D-02 0.625D-02 + Coeff-Com: -0.486D-01-0.128D+00 0.159D+00 0.100D+01 + Coeff: 0.455D-04-0.100D-02-0.754D-03 0.299D-02 0.783D-02 0.625D-02 + Coeff: -0.486D-01-0.128D+00 0.159D+00 0.100D+01 + Gap= 0.344 Goal= None Shift= 0.000 + RMSDP=5.51D-08 MaxDP=1.90D-06 DE=-8.44D-10 OVMax= 7.48D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.55D-08 CP: 1.00D+00 1.13D+00 1.14D+00 1.55D+00 1.38D+00 + CP: 1.49D+00 1.36D+00 1.48D+00 1.53D+00 1.36D+00 + E= -210.309240374115 Delta-E= -0.000000000096 Rises=F Damp=F + DIIS: error= 6.52D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.309240374115 IErMin=11 ErrMin= 6.52D-08 + ErrMax= 6.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 2.45D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.229D-04-0.279D-03-0.221D-03 0.121D-03 0.180D-02 0.429D-02 + Coeff-Com: -0.163D-02-0.268D-01-0.522D-01 0.161D+00 0.914D+00 + Coeff: 0.229D-04-0.279D-03-0.221D-03 0.121D-03 0.180D-02 0.429D-02 + Coeff: -0.163D-02-0.268D-01-0.522D-01 0.161D+00 0.914D+00 + Gap= 0.344 Goal= None Shift= 0.000 + RMSDP=1.37D-08 MaxDP=3.43D-07 DE=-9.57D-11 OVMax= 1.33D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 5.26D-09 CP: 1.00D+00 1.13D+00 1.14D+00 1.55D+00 1.38D+00 + CP: 1.49D+00 1.35D+00 1.48D+00 1.56D+00 1.52D+00 + CP: 1.22D+00 + E= -210.309240374125 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 2.16D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.309240374125 IErMin=12 ErrMin= 2.16D-08 + ErrMax= 2.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-13 BMatP= 1.99D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.907D-06 0.630D-04 0.530D-04-0.349D-03-0.521D-03-0.729D-04 + Coeff-Com: 0.584D-02 0.909D-02-0.322D-01-0.826D-01 0.186D+00 0.915D+00 + Coeff: -0.907D-06 0.630D-04 0.530D-04-0.349D-03-0.521D-03-0.729D-04 + Coeff: 0.584D-02 0.909D-02-0.322D-01-0.826D-01 0.186D+00 0.915D+00 + Gap= 0.344 Goal= None Shift= 0.000 + RMSDP=4.50D-09 MaxDP=1.06D-07 DE=-1.01D-11 OVMax= 4.31D-07 + + SCF Done: E(RwB97XD) = -210.309240374 A.U. after 12 cycles + NFock= 12 Conv=0.45D-08 -V/T= 2.0040 + KE= 2.094622803886D+02 PE=-7.521488643488D+02 EE= 2.022142831186D+02 + Leave Link 502 at Thu Aug 8 18:37:05 2024, MaxMem= 939524096 cpu: 569.9 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.22780132D+02 + + Leave Link 801 at Thu Aug 8 18:37:05 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 18:37:05 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 18:37:05 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 18:37:59 2024, MaxMem= 939524096 cpu: 538.2 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.19D-02 9.76D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 1.89D-02 4.51D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 4.80D-04 3.13D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 5.47D-06 4.02D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 4.59D-08 3.55D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 3.48D-10 2.35D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 2.69D-12 2.84D-07. + 7 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.04D-14 2.18D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 5.72D-16 3.36D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.11D-15 + Solved reduced A of dimension 218 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 18:41:44 2024, MaxMem= 939524096 cpu: 2213.1 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 18:41:45 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 18:41:45 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 18:44:07 2024, MaxMem= 939524096 cpu: 1420.2 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 6.59244470D-01 1.79880521D-01-4.00808248D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.029099250 0.042959896 0.000835578 + 2 1 -0.007046245 -0.001347251 -0.000371608 + 3 1 -0.006497867 -0.001963987 -0.001499527 + 4 7 0.027975597 -0.035728882 0.004090488 + 5 1 -0.003496503 -0.003868704 -0.001395128 + 6 1 -0.028671167 -0.000559093 -0.002855492 + 7 6 0.019138853 0.020748097 0.004931345 + 8 1 -0.005185918 -0.002906811 0.000767722 + 9 1 -0.006516148 -0.003195313 -0.002117269 + 10 8 -0.001010627 -0.013883417 -0.001503872 + 11 1 -0.017789225 -0.000254535 -0.000882236 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.042959896 RMS 0.014725800 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.222835D+00 + 2 -0.180850D+00 0.606174D+00 + 3 -0.564421D-01 -0.259757D-01 0.646561D+00 + 4 -0.410465D-01 0.389305D-01 -0.442275D-01 0.394007D-01 + 5 0.267543D-01 -0.910817D-01 0.920553D-01 -0.303722D-01 0.115044D+00 + 6 -0.350049D-01 0.100621D+00 -0.277907D+00 0.423156D-01 -0.112889D+00 + 7 -0.752114D-01 0.573162D-01 0.919724D-01 0.467694D-02 -0.198333D-02 + 8 0.478624D-01 -0.921446D-01 -0.813322D-01 -0.490577D-02 0.721391D-02 + 9 0.838128D-01 -0.871799D-01 -0.249318D+00 0.105756D-01 -0.109820D-01 + 10 -0.953925D-01 0.197420D-01 0.129170D-01 0.216604D-03 0.396377D-02 + 11 0.904730D-01 -0.380533D+00 -0.245746D-01 -0.650233D-02 -0.259323D-01 + 12 0.757557D-02 0.308359D-01 -0.119108D+00 -0.327344D-02 0.309537D-01 + 13 0.147896D-02 0.591671D-02 -0.159405D-02 0.117780D-01 0.516667D-02 + 14 -0.145959D-02 -0.234515D-01 0.431381D-01 0.111029D-02 -0.519895D-02 + 15 0.134284D-02 -0.120073D-01 -0.134668D-02 0.732267D-03 0.177028D-02 + 16 0.226532D-01 0.730328D-01 0.172477D-03 -0.796890D-02 -0.200455D-02 + 17 0.126518D-01 -0.242487D-02 -0.408069D-02 -0.111507D-02 -0.724974D-03 + 18 0.741919D-03 -0.116007D-02 0.663221D-03 -0.342864D-03 0.294408D-03 + 19 -0.271913D-01 -0.278677D-01 -0.112976D-02 0.246252D-02 0.148325D-03 + 20 -0.327059D-01 -0.585060D-01 -0.280688D-02 0.102896D-01 0.212995D-02 + 21 -0.516496D-02 -0.130819D-01 0.299301D-02 0.112309D-02 0.742278D-03 + 22 0.403353D-02 0.730901D-02 -0.102013D-02 -0.202270D-02 -0.462124D-03 + 23 0.716685D-03 0.257960D-02 0.260336D-03 -0.632382D-03 -0.139145D-03 + 24 -0.230484D-03 -0.638171D-03 -0.100565D-03 0.263196D-03 -0.119650D-03 + 25 0.423701D-02 0.833117D-02 0.163939D-02 -0.111515D-02 -0.190293D-03 + 26 0.628756D-03 0.301180D-02 -0.102645D-03 -0.350994D-03 -0.152195D-03 + 27 0.996828D-03 0.294473D-02 0.184632D-03 -0.410750D-03 -0.957991D-04 + 28 -0.676850D-01 -0.608586D-01 -0.559395D-02 0.808034D-02 0.248021D-02 + 29 0.479784D-01 0.427866D-01 0.372935D-02 -0.920409D-02 -0.177765D-02 + 30 0.348720D-02 0.494272D-02 -0.367235D-02 -0.144322D-02 -0.538731D-03 + 31 0.512892D-01 0.589978D-01 0.330620D-02 -0.144618D-01 -0.350081D-02 + 32 -0.120500D-01 -0.640990D-02 -0.310422D-03 0.275246D-02 0.618558D-03 + 33 -0.111473D-02 0.699083D-03 0.105109D-02 -0.531197D-02 -0.119069D-02 + 6 7 8 9 10 + 6 0.283156D+00 + 7 -0.571587D-02 0.686587D-01 + 8 0.972952D-02 -0.558474D-01 0.108977D+00 + 9 -0.146301D-01 -0.930076D-01 0.100098D+00 0.253924D+00 + 10 -0.157050D-02 0.173250D-01 0.203891D-01 0.490973D-02 0.151525D+00 + 11 0.389335D-02 -0.261777D-02 -0.261577D-01 -0.292467D-02 -0.582808D-02 + 12 0.974043D-02 0.149228D-02 -0.286743D-01 0.680689D-02 -0.562822D-01 + 13 -0.998647D-03 -0.856252D-02 -0.190997D-02 -0.272153D-02 -0.440633D-01 + 14 -0.182431D-02 -0.115400D-02 0.207260D-02 -0.284885D-03 -0.111416D-01 + 15 0.177250D-02 -0.858774D-03 -0.930600D-03 0.328573D-02 0.504062D-01 + 16 0.125374D-02 -0.508932D-02 -0.521692D-02 -0.356196D-02 0.365694D-01 + 17 0.215468D-03 0.991225D-03 -0.150595D-02 0.322395D-03 0.455950D-02 + 18 -0.213274D-03 0.632619D-03 -0.101972D-02 -0.116243D-03 0.234428D-02 + 19 -0.168079D-03 0.294451D-02 0.129743D-02 0.828865D-03 -0.752642D-01 + 20 -0.152368D-03 0.484700D-02 0.289788D-02 0.177553D-02 -0.600624D-01 + 21 -0.502562D-03 0.217926D-02 0.822206D-03 0.727867D-03 -0.222592D-01 + 22 0.230637D-03 0.152808D-03 -0.489324D-04 -0.952014D-04 0.408016D-02 + 23 -0.201150D-03 -0.432444D-04 -0.113015D-03 0.149600D-04 0.183748D-02 + 24 -0.209483D-04 0.127317D-03 0.151726D-04 0.293209D-04 -0.873368D-03 + 25 0.214592D-03 -0.960840D-03 -0.591170D-03 -0.567698D-03 0.817639D-02 + 26 -0.138215D-04 -0.391313D-03 -0.257273D-03 0.242355D-04 0.320266D-02 + 27 0.659990D-04 -0.500308D-03 -0.646640D-04 -0.158894D-03 0.379253D-02 + 28 -0.165947D-03 0.516483D-02 0.263966D-02 0.154740D-02 -0.317468D-01 + 29 -0.290064D-03 -0.324799D-02 -0.143975D-02 -0.399392D-03 0.295994D-01 + 30 0.143504D-02 -0.490913D-03 0.222682D-03 0.105947D-02 0.531612D-02 + 31 -0.390617D-03 -0.909862D-02 -0.366842D-02 -0.172039D-02 0.285742D-01 + 32 0.911953D-03 0.213061D-02 0.456893D-03 -0.464602D-03 -0.626202D-02 + 33 -0.289587D-02 0.416962D-02 0.113363D-02 -0.161064D-02 0.129940D-02 + 11 12 13 14 15 + 11 0.553157D+00 + 12 -0.144930D+00 0.466391D+00 + 13 -0.199728D-01 0.421313D-01 0.450833D-01 + 14 -0.973638D-01 0.111986D+00 0.149838D-01 0.124198D+00 + 15 0.164483D+00 -0.356014D+00 -0.476682D-01 -0.152560D+00 0.352778D+00 + 16 -0.500954D-01 0.122213D-01 -0.594581D-02 -0.215487D-02 -0.374380D-02 + 17 -0.157729D-01 0.325079D-02 -0.430324D-02 0.125756D-02 0.537376D-03 + 18 0.386968D-02 -0.907141D-02 0.112067D-01 -0.165431D-02 -0.236732D-02 + 19 0.402730D-01 0.290475D-03 0.247102D-02 0.694403D-03 0.283196D-02 + 20 0.430891D-01 0.336754D-02 -0.212433D-03 0.100150D-02 0.165858D-02 + 21 0.724144D-02 -0.180044D-02 0.212018D-02 0.160996D-02 0.272108D-02 + 22 -0.616437D-02 -0.119390D-02 -0.355820D-03 0.209088D-03 0.173991D-03 + 23 -0.171101D-02 -0.463380D-03 0.996271D-04 0.203389D-03 0.193605D-03 + 24 0.304905D-03 0.902682D-03 -0.436920D-03 0.125384D-04 0.147206D-03 + 25 -0.612600D-02 -0.723922D-03 -0.139551D-03 -0.313165D-03 -0.980212D-03 + 26 -0.166806D-02 0.985954D-04 0.119286D-03 -0.113317D-03 -0.254490D-03 + 27 -0.205974D-02 0.600663D-03 -0.663620D-03 -0.112678D-03 -0.119777D-03 + 28 0.278448D-01 0.237469D-02 -0.975045D-03 0.847824D-03 -0.280071D-03 + 29 -0.446050D-01 -0.596645D-02 -0.494550D-03 -0.195247D-02 -0.300652D-02 + 30 -0.460185D-02 0.480552D-02 -0.126023D-02 -0.639285D-03 -0.616301D-03 + 31 -0.612840D-01 -0.461218D-02 -0.769260D-03 -0.162224D-02 -0.195620D-02 + 32 -0.250221D-02 -0.458935D-03 0.606935D-03 -0.653171D-03 0.116190D-03 + 33 -0.701677D-03 -0.325354D-02 -0.114917D-03 0.328548D-03 -0.240570D-03 + 16 17 18 19 20 + 16 0.721709D-01 + 17 0.201853D-01 0.985786D-01 + 18 -0.375110D-02 0.520376D-02 0.578599D-01 + 19 -0.469138D-01 -0.161534D-01 -0.107381D-01 0.383551D+00 + 20 0.283484D-01 -0.478375D-01 -0.423797D-02 -0.145952D+00 0.525219D+00 + 21 0.562781D-02 -0.617286D-05 -0.463744D-01 -0.215860D-01 -0.183312D-01 + 22 -0.145793D-01 0.723109D-02 -0.186240D-01 -0.720399D-01 0.505037D-01 + 23 -0.393116D-02 0.429801D-02 -0.764937D-02 0.391518D-01 -0.845442D-01 + 24 0.500925D-03 0.763491D-03 -0.312670D-02 -0.764053D-01 0.860864D-01 + 25 -0.226206D-01 0.160893D-02 0.203899D-01 -0.855500D-01 0.406145D-01 + 26 -0.681975D-02 0.216370D-02 0.756146D-02 0.276378D-01 -0.540967D-01 + 27 -0.283459D-02 0.235377D-03 0.613952D-03 0.982077D-01 -0.451492D-01 + 28 0.285517D-01 -0.210754D-01 -0.219181D-02 -0.105333D+00 0.238161D-01 + 29 -0.597268D-01 -0.367252D-01 -0.124124D-02 0.461147D-01 -0.305530D+00 + 30 -0.538269D-02 -0.577575D-02 -0.749317D-03 0.376849D-02 -0.219211D-01 + 31 -0.568275D-01 -0.458070D-02 0.332534D-03 0.208634D-01 0.805138D-01 + 32 0.838310D-02 -0.130651D-02 0.333719D-04 0.346561D-01 -0.238235D-01 + 33 -0.502119D-03 -0.666045D-03 0.288163D-02 0.409981D-02 -0.289308D-03 + 21 22 23 24 25 + 21 0.603579D+00 + 22 -0.783512D-01 0.776799D-01 + 23 0.823533D-01 -0.520946D-01 0.111789D+00 + 24 -0.239461D+00 0.861983D-01 -0.973245D-01 0.244022D+00 + 25 0.104190D+00 0.601120D-02 -0.358744D-02 -0.126237D-01 0.956202D-01 + 26 -0.416413D-01 -0.691244D-02 0.442259D-02 0.847833D-02 -0.392068D-01 + 27 -0.248801D+00 0.134698D-01 -0.409730D-02 -0.168916D-01 -0.111167D+00 + 28 -0.147012D-02 0.455004D-02 0.229848D-01 0.929623D-03 0.512918D-02 + 29 -0.177377D-01 -0.142142D-02 -0.334478D-01 0.318135D-02 -0.226443D-02 + 30 -0.705991D-01 0.279038D-03 0.239295D-01 0.151697D-01 -0.163365D-02 + 31 0.135909D-01 -0.750989D-02 -0.450150D-02 0.255037D-02 -0.878786D-02 + 32 -0.197104D-02 0.185099D-02 -0.333772D-02 -0.759788D-03 0.172471D-02 + 33 -0.248310D-02 -0.106730D-02 0.298401D-02 -0.670385D-03 0.126206D-02 + 26 27 28 29 30 + 26 0.762429D-01 + 27 0.598141D-01 0.257955D+00 + 28 0.261588D-01 0.398456D-02 0.385331D+00 + 29 -0.264884D-01 -0.119763D-01 -0.395455D-01 0.453191D+00 + 30 -0.301272D-01 0.794361D-02 0.266458D-02 0.378922D-01 0.531775D-01 + 31 -0.406598D-02 -0.487504D-02 -0.231067D+00 -0.778761D-02 -0.530472D-02 + 32 -0.306503D-02 0.561413D-03 0.147074D-01 -0.440116D-01 -0.338316D-02 + 33 -0.383723D-02 -0.139277D-02 -0.179897D-02 -0.418536D-02 -0.795368D-02 + 31 32 33 + 31 0.227795D+00 + 32 -0.485003D-01 0.840342D-01 + 33 -0.920884D-03 0.572503D-02 0.165678D-01 + Leave Link 716 at Thu Aug 8 18:44:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 7 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000027898 + Cycle 3 NS= 96 Truncation Error = 0.000000058 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000004470 at pt 28 + Maximum DWI gradient std dev = 0.002770045 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.309240 + Old End Point Energy = -210.309240 + Corrected End Point Energy = -210.309240 + Predictor End-Start Dist. = 0.077100 + Old End-Start Dist. = 0.077100 + New End-Start Dist. = 0.077073 + New End-Old End Dist. = 0.000275 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 7 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.376554 -0.514758 0.035785 + 2 1 1.574269 -0.999963 0.989008 + 3 1 1.786033 -0.991546 -0.852522 + 4 7 1.177995 0.802653 0.071906 + 5 1 1.305838 1.233875 -0.842555 + 6 1 -0.215083 1.005918 0.200411 + 7 6 -1.324701 0.533432 0.036898 + 8 1 -1.713699 1.031656 -0.853560 + 9 1 -1.794175 0.840465 0.974571 + 10 8 -1.122644 -0.789465 -0.087782 + 11 1 -0.110885 -0.965718 -0.086707 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07707 + NET REACTION COORDINATE UP TO THIS POINT = 0.52736 + # OF POINTS ALONG THE PATH = 7 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 8 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 3 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 18:44:07 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.378996 -0.511277 0.035862 + 2 1 0 1.567374 -1.001303 0.988649 + 3 1 0 1.779698 -0.993520 -0.853962 + 4 7 0 1.180017 0.800183 0.072172 + 5 1 0 1.302535 1.230239 -0.843852 + 6 1 0 -0.242224 1.005883 0.197858 + 7 6 0 -1.323267 0.535212 0.037310 + 8 1 0 -1.718941 1.028819 -0.852820 + 9 1 0 -1.800795 0.837307 0.972479 + 10 8 0 -1.122817 -0.790391 -0.087885 + 11 1 0 -0.126864 -0.966365 -0.087573 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.087849 0.000000 + 3 H 1.088534 1.854820 0.000000 + 4 N 1.326965 2.057991 2.105875 0.000000 + 5 H 1.952593 2.899651 2.274398 1.019342 0.000000 + 6 H 2.226291 2.815811 3.031848 1.442525 1.876639 + 7 C 2.897821 3.409066 3.572083 2.517509 2.855580 + 8 H 3.571955 4.279284 4.041080 3.051531 3.028195 + 9 H 3.578687 3.837357 4.416757 3.114028 3.617196 + 10 O 2.520374 2.905260 3.008775 2.803317 3.246037 + 11 H 1.577959 2.007465 2.055010 2.203213 2.727674 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.189941 0.000000 + 8 H 1.812496 1.092033 0.000000 + 9 H 1.748599 1.092628 1.837142 0.000000 + 10 O 2.020814 1.346505 2.061556 2.057529 0.000000 + 11 H 1.996131 1.923983 2.664783 2.679364 1.011380 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7541280 4.9547447 3.8863081 + Leave Link 202 at Thu Aug 8 18:44:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 130.2472981666 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037977174 Hartrees. + Nuclear repulsion after empirical dispersion term = 130.2435004492 Hartrees. + Leave Link 301 at Thu Aug 8 18:44:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.17D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 18:44:08 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 18:44:08 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001969 -0.000377 -0.000215 + Rot= 1.000000 0.000053 0.000015 -0.000044 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.394048187575 + Leave Link 401 at Thu Aug 8 18:44:10 2024, MaxMem= 939524096 cpu: 17.1 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.311781904441 + DIIS: error= 1.10D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.311781904441 IErMin= 1 ErrMin= 1.10D-03 + ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-04 BMatP= 5.18D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.588 Goal= None Shift= 0.000 + GapD= 0.588 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.36D-04 MaxDP=7.10D-03 OVMax= 1.38D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.36D-04 CP: 1.00D+00 + E= -210.312389872350 Delta-E= -0.000607967908 Rises=F Damp=F + DIIS: error= 5.79D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.312389872350 IErMin= 2 ErrMin= 5.79D-04 + ErrMax= 5.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-05 BMatP= 5.18D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.79D-03 + Coeff-Com: 0.956D-01 0.904D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.951D-01 0.905D+00 + Gap= 0.349 Goal= None Shift= 0.000 + RMSDP=4.32D-05 MaxDP=1.99D-03 DE=-6.08D-04 OVMax= 3.32D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.13D-05 CP: 1.00D+00 1.09D+00 + E= -210.312447157818 Delta-E= -0.000057285469 Rises=F Damp=F + DIIS: error= 3.33D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.312447157818 IErMin= 3 ErrMin= 3.33D-04 + ErrMax= 3.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-05 BMatP= 7.25D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.33D-03 + Coeff-Com: -0.465D-01 0.445D+00 0.602D+00 + Coeff-En: 0.000D+00 0.378D-01 0.962D+00 + Coeff: -0.464D-01 0.443D+00 0.603D+00 + Gap= 0.349 Goal= None Shift= 0.000 + RMSDP=2.01D-05 MaxDP=1.38D-03 DE=-5.73D-05 OVMax= 2.89D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.90D-05 CP: 1.00D+00 1.13D+00 9.14D-01 + E= -210.312490172166 Delta-E= -0.000043014348 Rises=F Damp=F + DIIS: error= 1.34D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.312490172166 IErMin= 4 ErrMin= 1.34D-04 + ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-06 BMatP= 4.48D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 + Coeff-Com: -0.160D-01-0.240D-01 0.165D+00 0.875D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.159D-01-0.239D-01 0.165D+00 0.875D+00 + Gap= 0.349 Goal= None Shift= 0.000 + RMSDP=9.53D-06 MaxDP=2.95D-04 DE=-4.30D-05 OVMax= 1.63D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.77D-06 CP: 1.00D+00 1.14D+00 1.05D+00 1.25D+00 + E= -210.312495184282 Delta-E= -0.000005012116 Rises=F Damp=F + DIIS: error= 5.86D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.312495184282 IErMin= 5 ErrMin= 5.86D-05 + ErrMax= 5.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-07 BMatP= 3.04D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.147D-02-0.854D-01-0.693D-02 0.408D+00 0.686D+00 + Coeff: -0.147D-02-0.854D-01-0.693D-02 0.408D+00 0.686D+00 + Gap= 0.349 Goal= None Shift= 0.000 + RMSDP=4.86D-06 MaxDP=1.93D-04 DE=-5.01D-06 OVMax= 4.67D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.57D-06 CP: 1.00D+00 1.14D+00 1.12D+00 1.41D+00 1.07D+00 + E= -210.312496366550 Delta-E= -0.000001182268 Rises=F Damp=F + DIIS: error= 1.63D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.312496366550 IErMin= 6 ErrMin= 1.63D-05 + ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-08 BMatP= 7.99D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.355D-02-0.345D-01-0.357D-01-0.115D-01 0.230D+00 0.848D+00 + Coeff: 0.355D-02-0.345D-01-0.357D-01-0.115D-01 0.230D+00 0.848D+00 + Gap= 0.349 Goal= None Shift= 0.000 + RMSDP=2.57D-06 MaxDP=8.94D-05 DE=-1.18D-06 OVMax= 4.41D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 8.79D-07 CP: 1.00D+00 1.14D+00 1.15D+00 1.50D+00 1.30D+00 + CP: 1.19D+00 + E= -210.312496561877 Delta-E= -0.000000195327 Rises=F Damp=F + DIIS: error= 6.17D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.312496561877 IErMin= 7 ErrMin= 6.17D-06 + ErrMax= 6.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 7.60D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.129D-02-0.477D-02-0.103D-01-0.391D-01 0.301D-02 0.331D+00 + Coeff-Com: 0.719D+00 + Coeff: 0.129D-02-0.477D-02-0.103D-01-0.391D-01 0.301D-02 0.331D+00 + Coeff: 0.719D+00 + Gap= 0.349 Goal= None Shift= 0.000 + RMSDP=7.06D-07 MaxDP=3.84D-05 DE=-1.95D-07 OVMax= 9.92D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.18D-07 CP: 1.00D+00 1.14D+00 1.15D+00 1.52D+00 1.35D+00 + CP: 1.34D+00 1.10D+00 + E= -210.312496584564 Delta-E= -0.000000022688 Rises=F Damp=F + DIIS: error= 2.17D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.312496584564 IErMin= 8 ErrMin= 2.17D-06 + ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-09 BMatP= 1.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.495D-03 0.744D-02 0.643D-02-0.120D-01-0.671D-01-0.812D-01 + Coeff-Com: 0.251D+00 0.896D+00 + Coeff: -0.495D-03 0.744D-02 0.643D-02-0.120D-01-0.671D-01-0.812D-01 + Coeff: 0.251D+00 0.896D+00 + Gap= 0.349 Goal= None Shift= 0.000 + RMSDP=4.11D-07 MaxDP=1.61D-05 DE=-2.27D-08 OVMax= 6.38D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.61D-07 CP: 1.00D+00 1.14D+00 1.15D+00 1.52D+00 1.38D+00 + CP: 1.43D+00 1.29D+00 1.22D+00 + E= -210.312496590479 Delta-E= -0.000000005915 Rises=F Damp=F + DIIS: error= 7.81D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.312496590479 IErMin= 9 ErrMin= 7.81D-07 + ErrMax= 7.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 2.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.214D-03 0.168D-02 0.215D-02 0.397D-02-0.122D-01-0.495D-01 + Coeff-Com: -0.485D-01 0.107D+00 0.996D+00 + Coeff: -0.214D-03 0.168D-02 0.215D-02 0.397D-02-0.122D-01-0.495D-01 + Coeff: -0.485D-01 0.107D+00 0.996D+00 + Gap= 0.349 Goal= None Shift= 0.000 + RMSDP=1.27D-07 MaxDP=7.16D-06 DE=-5.91D-09 OVMax= 2.19D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.49D-08 CP: 1.00D+00 1.14D+00 1.15D+00 1.52D+00 1.39D+00 + CP: 1.44D+00 1.34D+00 1.42D+00 1.34D+00 + E= -210.312496591177 Delta-E= -0.000000000698 Rises=F Damp=F + DIIS: error= 2.31D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.312496591177 IErMin=10 ErrMin= 2.31D-07 + ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-11 BMatP= 1.68D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.415D-04-0.100D-02-0.687D-03 0.301D-02 0.824D-02 0.562D-02 + Coeff-Com: -0.462D-01-0.131D+00 0.153D+00 0.101D+01 + Coeff: 0.415D-04-0.100D-02-0.687D-03 0.301D-02 0.824D-02 0.562D-02 + Coeff: -0.462D-01-0.131D+00 0.153D+00 0.101D+01 + Gap= 0.349 Goal= None Shift= 0.000 + RMSDP=5.06D-08 MaxDP=1.80D-06 DE=-6.98D-10 OVMax= 7.13D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.35D-08 CP: 1.00D+00 1.14D+00 1.15D+00 1.52D+00 1.39D+00 + CP: 1.44D+00 1.34D+00 1.49D+00 1.54D+00 1.37D+00 + E= -210.312496591266 Delta-E= -0.000000000089 Rises=F Damp=F + DIIS: error= 6.30D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.312496591266 IErMin=11 ErrMin= 6.30D-08 + ErrMax= 6.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 2.03D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.210D-04-0.273D-03-0.208D-03 0.109D-03 0.194D-02 0.409D-02 + Coeff-Com: -0.818D-03-0.273D-01-0.564D-01 0.163D+00 0.916D+00 + Coeff: 0.210D-04-0.273D-03-0.208D-03 0.109D-03 0.194D-02 0.409D-02 + Coeff: -0.818D-03-0.273D-01-0.564D-01 0.163D+00 0.916D+00 + Gap= 0.349 Goal= None Shift= 0.000 + RMSDP=1.26D-08 MaxDP=3.28D-07 DE=-8.86D-11 OVMax= 1.23D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.85D-09 CP: 1.00D+00 1.14D+00 1.15D+00 1.52D+00 1.39D+00 + CP: 1.44D+00 1.34D+00 1.49D+00 1.56D+00 1.53D+00 + CP: 1.23D+00 + E= -210.312496591268 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.96D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.312496591268 IErMin=12 ErrMin= 1.96D-08 + ErrMax= 1.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-13 BMatP= 1.74D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.698D-06 0.630D-04 0.467D-04-0.354D-03-0.535D-03-0.253D-04 + Coeff-Com: 0.573D-02 0.915D-02-0.324D-01-0.823D-01 0.185D+00 0.916D+00 + Coeff: -0.698D-06 0.630D-04 0.467D-04-0.354D-03-0.535D-03-0.253D-04 + Coeff: 0.573D-02 0.915D-02-0.324D-01-0.823D-01 0.185D+00 0.916D+00 + Gap= 0.349 Goal= None Shift= 0.000 + RMSDP=4.13D-09 MaxDP=9.64D-08 DE=-2.33D-12 OVMax= 4.08D-07 + + SCF Done: E(RwB97XD) = -210.312496591 A.U. after 12 cycles + NFock= 12 Conv=0.41D-08 -V/T= 2.0038 + KE= 2.095086542717D+02 PE=-7.523509865304D+02 EE= 2.022863352183D+02 + Leave Link 502 at Thu Aug 8 18:45:11 2024, MaxMem= 939524096 cpu: 588.9 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.22831294D+02 + + Leave Link 801 at Thu Aug 8 18:45:11 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 18:45:11 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 18:45:11 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 18:46:06 2024, MaxMem= 939524096 cpu: 541.1 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.20D-02 9.36D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 1.96D-02 4.67D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 5.22D-04 3.34D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 5.95D-06 4.26D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 5.01D-08 3.76D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 3.83D-10 2.38D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 2.96D-12 2.85D-07. + 6 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.25D-14 2.23D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.20D-16 3.02D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 + Solved reduced A of dimension 217 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 18:49:42 2024, MaxMem= 939524096 cpu: 2123.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 18:49:42 2024, MaxMem= 939524096 cpu: 2.4 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 18:49:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 18:52:09 2024, MaxMem= 939524096 cpu: 1458.3 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 6.90620299D-01 1.55548011D-01-4.04162184D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.031905927 0.043886372 0.001077198 + 2 1 -0.007417798 -0.001446972 -0.000413959 + 3 1 -0.006804701 -0.002153593 -0.001494148 + 4 7 0.030915541 -0.036180031 0.003675411 + 5 1 -0.003445516 -0.003783034 -0.001302206 + 6 1 -0.027483511 0.000752838 -0.002420372 + 7 6 0.015942559 0.023201551 0.005234954 + 8 1 -0.005796052 -0.003059083 0.000800430 + 9 1 -0.007354322 -0.003441608 -0.002298412 + 10 8 -0.005425694 -0.016546961 -0.001920543 + 11 1 -0.015036432 -0.001229480 -0.000938353 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.043886372 RMS 0.015169397 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.222676D+00 + 2 -0.177203D+00 0.624796D+00 + 3 -0.560396D-01 -0.260098D-01 0.646333D+00 + 4 -0.413668D-01 0.370861D-01 -0.416568D-01 0.385968D-01 + 5 0.256238D-01 -0.925440D-01 0.928257D-01 -0.293414D-01 0.116405D+00 + 6 -0.326421D-01 0.101344D+00 -0.277665D+00 0.396728D-01 -0.113852D+00 + 7 -0.744590D-01 0.557144D-01 0.894777D-01 0.489331D-02 -0.168981D-02 + 8 0.468472D-01 -0.934727D-01 -0.821035D-01 -0.466152D-02 0.738804D-02 + 9 0.813323D-01 -0.878458D-01 -0.249579D+00 0.103033D-01 -0.111152D-01 + 10 -0.932124D-01 0.251205D-01 0.123442D-01 -0.499733D-03 0.356318D-02 + 11 0.909679D-01 -0.398510D+00 -0.253869D-01 -0.591095D-02 -0.260183D-01 + 12 0.709901D-02 0.305863D-01 -0.120313D+00 -0.362033D-02 0.310852D-01 + 13 0.156354D-02 0.611125D-02 -0.159446D-02 0.123967D-01 0.517835D-02 + 14 -0.127917D-02 -0.240097D-01 0.435926D-01 0.130758D-02 -0.517817D-02 + 15 0.154600D-02 -0.123208D-01 -0.152417D-02 0.856450D-03 0.180697D-02 + 16 0.196147D-01 0.671479D-01 0.177733D-03 -0.726518D-02 -0.192815D-02 + 17 0.114270D-01 -0.138846D-02 -0.359890D-02 -0.116350D-02 -0.682270D-03 + 18 0.670022D-03 -0.762078D-03 0.726760D-03 -0.340602D-03 0.274668D-03 + 19 -0.247889D-01 -0.254279D-01 -0.987178D-03 0.212815D-02 0.136702D-03 + 20 -0.293765D-01 -0.536374D-01 -0.263083D-02 0.951008D-02 0.194988D-02 + 21 -0.468195D-02 -0.123233D-01 0.281605D-02 0.100837D-02 0.690816D-03 + 22 0.368085D-02 0.674204D-02 -0.914308D-03 -0.189358D-02 -0.435222D-03 + 23 0.557231D-03 0.226314D-02 0.281049D-03 -0.569527D-03 -0.120548D-03 + 24 -0.175349D-03 -0.567535D-03 -0.101309D-03 0.239030D-03 -0.119800D-03 + 25 0.385812D-02 0.774729D-02 0.151787D-02 -0.104921D-02 -0.176455D-03 + 26 0.463862D-03 0.268683D-02 -0.145999D-03 -0.313943D-03 -0.137432D-03 + 27 0.872996D-03 0.275626D-02 0.157924D-03 -0.380657D-03 -0.914502D-04 + 28 -0.626107D-01 -0.569056D-01 -0.531730D-02 0.749696D-02 0.228188D-02 + 29 0.438948D-01 0.387077D-01 0.356409D-02 -0.852446D-02 -0.159343D-02 + 30 0.328799D-02 0.465835D-02 -0.371607D-02 -0.140199D-02 -0.542731D-03 + 31 0.450445D-01 0.538674D-01 0.299210D-02 -0.134374D-01 -0.321287D-02 + 32 -0.119229D-01 -0.489181D-02 -0.387478D-03 0.258161D-02 0.531649D-03 + 33 -0.126940D-02 0.483883D-03 0.286474D-02 -0.467957D-02 -0.962109D-03 + 6 7 8 9 10 + 6 0.282754D+00 + 7 -0.538108D-02 0.664027D-01 + 8 0.990781D-02 -0.550414D-01 0.110257D+00 + 9 -0.146332D-01 -0.906536D-01 0.101113D+00 0.254056D+00 + 10 -0.163526D-02 0.180439D-01 0.199450D-01 0.502761D-02 0.152189D+00 + 11 0.396441D-02 -0.159186D-02 -0.263130D-01 -0.301455D-02 -0.127607D-01 + 12 0.977023D-02 0.196854D-02 -0.289308D-01 0.697558D-02 -0.535045D-01 + 13 -0.892263D-03 -0.903253D-02 -0.204760D-02 -0.280291D-02 -0.437617D-01 + 14 -0.181864D-02 -0.127680D-02 0.205260D-02 -0.267832D-03 -0.108950D-01 + 15 0.181372D-02 -0.938986D-03 -0.964336D-03 0.336329D-02 0.472573D-01 + 16 0.113133D-02 -0.424809D-02 -0.479598D-02 -0.321115D-02 0.310328D-01 + 17 0.199041D-03 0.934121D-03 -0.133300D-02 0.277205D-03 0.428042D-02 + 18 -0.189984D-03 0.575742D-03 -0.922401D-03 -0.128802D-03 0.236079D-02 + 19 -0.147080D-03 0.262050D-02 0.120200D-02 0.721044D-03 -0.708027D-01 + 20 -0.335800D-04 0.425977D-02 0.263910D-02 0.155659D-02 -0.552856D-01 + 21 -0.470177D-03 0.204571D-02 0.795223D-03 0.681685D-03 -0.207834D-01 + 22 0.210243D-03 0.198174D-03 -0.269699D-04 -0.814260D-04 0.360004D-02 + 23 -0.207972D-03 -0.208425D-04 -0.973696D-04 0.246392D-04 0.161003D-02 + 24 -0.175106D-04 0.122110D-03 0.167650D-04 0.234242D-04 -0.879070D-03 + 25 0.202287D-03 -0.843401D-03 -0.547131D-03 -0.524889D-03 0.740530D-02 + 26 -0.205243D-04 -0.338363D-03 -0.231715D-03 0.419871D-04 0.285759D-02 + 27 0.577088D-04 -0.462031D-03 -0.572311D-04 -0.142993D-03 0.361832D-02 + 28 -0.214528D-04 0.478414D-02 0.244335D-02 0.135672D-02 -0.293166D-01 + 29 -0.414855D-03 -0.285978D-02 -0.123766D-02 -0.241874D-03 0.267296D-01 + 30 0.142553D-02 -0.452247D-03 0.247111D-03 0.108164D-02 0.499608D-02 + 31 -0.497442D-03 -0.835970D-02 -0.331692D-02 -0.146706D-02 0.253223D-01 + 32 0.931897D-03 0.191057D-02 0.349098D-03 -0.527997D-03 -0.516508D-02 + 33 -0.284575D-02 0.369807D-02 0.898621D-03 -0.169733D-02 0.119803D-02 + 11 12 13 14 15 + 11 0.567267D+00 + 12 -0.143007D+00 0.465450D+00 + 13 -0.199245D-01 0.409206D-01 0.439661D-01 + 14 -0.966689D-01 0.110837D+00 0.143072D-01 0.124052D+00 + 15 0.164191D+00 -0.356379D+00 -0.452031D-01 -0.152027D+00 0.353047D+00 + 16 -0.452112D-01 0.110261D-01 -0.533521D-02 -0.200869D-02 -0.324855D-02 + 17 -0.136188D-01 0.266962D-02 -0.379356D-02 0.116975D-02 0.501747D-03 + 18 0.309395D-02 -0.699361D-02 0.100279D-01 -0.148112D-02 -0.216222D-02 + 19 0.368952D-01 0.153798D-03 0.223476D-02 0.621574D-03 0.255931D-02 + 20 0.391397D-01 0.303941D-02 -0.272353D-03 0.957578D-03 0.148221D-02 + 21 0.662692D-02 -0.131154D-02 0.191470D-02 0.153916D-02 0.262265D-02 + 22 -0.568593D-02 -0.108746D-02 -0.370248D-03 0.213431D-03 0.195761D-03 + 23 -0.149609D-02 -0.390302D-03 0.796118D-04 0.198115D-03 0.191501D-03 + 24 0.263285D-03 0.828999D-03 -0.416374D-03 0.173626D-04 0.146528D-03 + 25 -0.558849D-02 -0.779088D-03 -0.686739D-04 -0.289639D-03 -0.937421D-03 + 26 -0.143530D-02 0.700605D-04 0.141513D-03 -0.105609D-03 -0.247970D-03 + 27 -0.191532D-02 0.546344D-03 -0.637076D-03 -0.109124D-03 -0.106205D-03 + 28 0.254467D-01 0.220250D-02 -0.972086D-03 0.798808D-03 -0.335937D-03 + 29 -0.405912D-01 -0.562202D-02 -0.372675D-03 -0.186982D-02 -0.278365D-02 + 30 -0.431768D-02 0.466869D-02 -0.118901D-02 -0.638826D-03 -0.581828D-03 + 31 -0.566362D-01 -0.437913D-02 -0.620649D-03 -0.149936D-02 -0.175077D-02 + 32 -0.175526D-02 -0.337545D-03 0.592699D-03 -0.598243D-03 0.170901D-03 + 33 -0.497543D-03 -0.324237D-02 -0.127983D-03 0.356318D-03 -0.239460D-03 + 16 17 18 19 20 + 16 0.102761D+00 + 17 0.304592D-01 0.102178D+00 + 18 0.488667D-03 0.687963D-02 0.574030D-01 + 19 -0.751475D-01 -0.244673D-01 -0.134809D-01 0.413510D+00 + 20 0.128648D-01 -0.535570D-01 -0.526883D-02 -0.131439D+00 0.532546D+00 + 21 0.118999D-02 -0.125534D-02 -0.481798D-01 -0.179340D-01 -0.160512D-01 + 22 -0.141023D-01 0.784470D-02 -0.199695D-01 -0.747427D-01 0.492552D-01 + 23 -0.383035D-02 0.470387D-02 -0.817818D-02 0.387577D-01 -0.840051D-01 + 24 0.342042D-03 0.845241D-03 -0.328528D-02 -0.779437D-01 0.848241D-01 + 25 -0.222574D-01 0.185841D-02 0.217726D-01 -0.886269D-01 0.391558D-01 + 26 -0.677272D-02 0.243534D-02 0.812692D-02 0.268977D-01 -0.539530D-01 + 27 -0.262619D-02 0.280332D-03 0.725253D-03 0.997223D-01 -0.441370D-01 + 28 0.264130D-01 -0.227523D-01 -0.223630D-02 -0.103819D+00 0.279831D-01 + 29 -0.537302D-01 -0.386608D-01 -0.173617D-02 0.403562D-01 -0.308234D+00 + 30 -0.487619D-02 -0.613210D-02 -0.702278D-03 0.315309D-02 -0.222993D-01 + 31 -0.514662D-01 -0.462710D-02 0.131592D-03 0.174343D-01 0.733449D-01 + 32 0.780545D-02 -0.124628D-02 -0.263970D-04 0.364674D-01 -0.238456D-01 + 33 -0.393789D-03 -0.666479D-03 0.278700D-02 0.418327D-02 -0.481525D-03 + 21 22 23 24 25 + 21 0.600430D+00 + 22 -0.792503D-01 0.802672D-01 + 23 0.810774D-01 -0.519739D-01 0.110833D+00 + 24 -0.238317D+00 0.879537D-01 -0.958666D-01 0.243356D+00 + 25 0.104758D+00 0.620637D-02 -0.361282D-02 -0.128485D-01 0.989516D-01 + 26 -0.405330D-01 -0.702248D-02 0.426196D-02 0.828078D-02 -0.386521D-01 + 27 -0.246908D+00 0.137405D-01 -0.387303D-02 -0.170571D-01 -0.112915D+00 + 28 -0.899529D-03 0.400224D-02 0.231020D-01 0.116646D-02 0.450114D-02 + 29 -0.186141D-01 -0.697763D-03 -0.330454D-01 0.307769D-02 -0.154864D-02 + 30 -0.686513D-01 0.285321D-03 0.238462D-01 0.151282D-01 -0.155225D-02 + 31 0.126328D-01 -0.684600D-02 -0.409911D-02 0.243968D-02 -0.807701D-02 + 32 -0.195259D-02 0.178684D-02 -0.349584D-02 -0.771284D-03 0.165371D-02 + 33 -0.271322D-02 -0.108255D-02 0.309516D-02 -0.705057D-03 0.130711D-02 + 26 27 28 29 30 + 26 0.757569D-01 + 27 0.582978D-01 0.256235D+00 + 28 0.263793D-01 0.367934D-02 0.425692D+00 + 29 -0.260589D-01 -0.117050D-01 -0.505690D-01 0.456706D+00 + 30 -0.299153D-01 0.792936D-02 0.233848D-02 0.386686D-01 0.483175D-01 + 31 -0.364043D-02 -0.461228D-02 -0.276171D+00 0.732185D-02 -0.458928D-02 + 32 -0.321909D-02 0.553809D-03 0.217918D-01 -0.441222D-01 -0.357447D-02 + 33 -0.395481D-02 -0.143701D-02 -0.193297D-02 -0.419266D-02 -0.489941D-02 + 31 32 33 + 31 0.277176D+00 + 32 -0.575022D-01 0.822935D-01 + 33 -0.900211D-03 0.592115D-02 0.121279D-01 + Leave Link 716 at Thu Aug 8 18:52:09 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 8 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000026391 + Cycle 3 NS= 96 Truncation Error = 0.000000060 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000004296 at pt 29 + Maximum DWI gradient std dev = 0.003064413 at pt 36 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.312497 + Old End Point Energy = -210.312497 + Corrected End Point Energy = -210.312496 + Predictor End-Start Dist. = 0.077101 + Old End-Start Dist. = 0.077101 + New End-Start Dist. = 0.077070 + New End-Old End Dist. = 0.000330 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 8 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.379007 -0.511264 0.035862 + 2 1 1.567344 -1.001306 0.988641 + 3 1 1.779668 -0.993524 -0.853963 + 4 7 1.180025 0.800174 0.072173 + 5 1 1.302518 1.230220 -0.843852 + 6 1 -0.242175 1.005943 0.197866 + 7 6 -1.323274 0.535212 0.037310 + 8 1 -1.718963 1.028804 -0.852814 + 9 1 -1.800822 0.837291 0.972465 + 10 8 -1.122828 -0.790390 -0.087885 + 11 1 -0.126763 -0.966403 -0.087578 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07707 + NET REACTION COORDINATE UP TO THIS POINT = 0.60443 + # OF POINTS ALONG THE PATH = 8 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 9 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 18:52:09 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.381759 -0.507606 0.035961 + 2 1 0 1.559883 -1.002775 0.988218 + 3 1 0 1.772824 -0.995730 -0.855436 + 4 7 0 1.182321 0.797603 0.072421 + 5 1 0 1.299156 1.226531 -0.845101 + 6 1 0 -0.268416 1.007349 0.195714 + 7 6 0 -1.322108 0.537205 0.037751 + 8 1 0 -1.724957 1.025718 -0.852021 + 9 1 0 -1.808463 0.833780 0.970121 + 10 8 0 -1.123287 -0.791488 -0.088016 + 11 1 0 -0.140480 -0.967995 -0.088529 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.087986 0.000000 + 3 H 1.088938 1.855924 0.000000 + 4 N 1.320861 2.054896 2.103724 0.000000 + 5 H 1.946875 2.898076 2.272204 1.019546 0.000000 + 6 H 2.245815 2.830431 3.046950 1.470998 1.894365 + 7 C 2.898712 3.403058 3.567391 2.518169 2.850548 + 8 H 3.576490 4.276849 4.039893 3.059231 3.030781 + 9 H 3.584618 3.836538 4.416490 3.122814 3.620301 + 10 O 2.524127 2.898677 3.003017 2.804778 3.242500 + 11 H 1.595202 2.012916 2.061468 2.212023 2.731464 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.164583 0.000000 + 8 H 1.794323 1.092074 0.000000 + 9 H 1.732506 1.092618 1.834126 0.000000 + 10 O 2.011745 1.349359 2.061055 2.056846 0.000000 + 11 H 1.999786 1.917763 2.658642 2.673817 0.998531 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7764027 4.9472108 3.8833179 + Leave Link 202 at Thu Aug 8 18:52:09 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 130.3079926940 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037995228 Hartrees. + Nuclear repulsion after empirical dispersion term = 130.3041931712 Hartrees. + Leave Link 301 at Thu Aug 8 18:52:09 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.16D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 18:52:09 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 18:52:09 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001962 -0.000392 -0.000213 + Rot= 1.000000 0.000052 0.000018 -0.000050 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.394836632375 + Leave Link 401 at Thu Aug 8 18:52:11 2024, MaxMem= 939524096 cpu: 16.7 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.315002773777 + DIIS: error= 1.02D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.315002773777 IErMin= 1 ErrMin= 1.02D-03 + ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-04 BMatP= 4.74D-04 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.591 Goal= None Shift= 0.000 + GapD= 0.591 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.28D-04 MaxDP=5.60D-03 OVMax= 1.23D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.28D-04 CP: 1.00D+00 + E= -210.315536537111 Delta-E= -0.000533763334 Rises=F Damp=F + DIIS: error= 4.96D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.315536537111 IErMin= 2 ErrMin= 4.96D-04 + ErrMax= 4.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-05 BMatP= 4.74D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.96D-03 + Coeff-Com: 0.620D-01 0.938D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.617D-01 0.938D+00 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=3.84D-05 MaxDP=1.66D-03 DE=-5.34D-04 OVMax= 2.87D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.59D-05 CP: 1.00D+00 1.11D+00 + E= -210.315583958566 Delta-E= -0.000047421455 Rises=F Damp=F + DIIS: error= 2.68D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.315583958566 IErMin= 3 ErrMin= 2.68D-04 + ErrMax= 2.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-05 BMatP= 5.15D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03 + Coeff-Com: -0.415D-01 0.437D+00 0.605D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.414D-01 0.436D+00 0.606D+00 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=1.71D-05 MaxDP=1.25D-03 DE=-4.74D-05 OVMax= 2.43D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.62D-05 CP: 1.00D+00 1.14D+00 9.29D-01 + E= -210.315613281511 Delta-E= -0.000029322944 Rises=F Damp=F + DIIS: error= 1.12D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.315613281511 IErMin= 4 ErrMin= 1.12D-04 + ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-06 BMatP= 3.06D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 + Coeff-Com: -0.140D-01-0.343D-01 0.178D+00 0.871D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.140D-01-0.343D-01 0.177D+00 0.871D+00 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=8.36D-06 MaxDP=2.63D-04 DE=-2.93D-05 OVMax= 1.35D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 4.89D-06 CP: 1.00D+00 1.15D+00 1.08D+00 1.24D+00 + E= -210.315617343913 Delta-E= -0.000004062403 Rises=F Damp=F + DIIS: error= 4.88D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.315617343913 IErMin= 5 ErrMin= 4.88D-05 + ErrMax= 4.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-07 BMatP= 2.54D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.819D-03-0.833D-01-0.218D-02 0.368D+00 0.718D+00 + Coeff: -0.819D-03-0.833D-01-0.218D-02 0.368D+00 0.718D+00 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=4.15D-06 MaxDP=1.73D-04 DE=-4.06D-06 OVMax= 4.19D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.21D-06 CP: 1.00D+00 1.16D+00 1.15D+00 1.39D+00 1.10D+00 + E= -210.315618150150 Delta-E= -0.000000806236 Rises=F Damp=F + DIIS: error= 1.49D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.315618150150 IErMin= 6 ErrMin= 1.49D-05 + ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-08 BMatP= 5.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.312D-02-0.331D-01-0.338D-01-0.107D-01 0.274D+00 0.801D+00 + Coeff: 0.312D-02-0.331D-01-0.338D-01-0.107D-01 0.274D+00 0.801D+00 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=2.03D-06 MaxDP=6.67D-05 DE=-8.06D-07 OVMax= 3.58D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.68D-07 CP: 1.00D+00 1.16D+00 1.17D+00 1.47D+00 1.32D+00 + CP: 1.13D+00 + E= -210.315618291749 Delta-E= -0.000000141600 Rises=F Damp=F + DIIS: error= 5.29D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.315618291749 IErMin= 7 ErrMin= 5.29D-06 + ErrMax= 5.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 6.54D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.114D-02-0.431D-02-0.106D-01-0.394D-01 0.165D-01 0.324D+00 + Coeff-Com: 0.712D+00 + Coeff: 0.114D-02-0.431D-02-0.106D-01-0.394D-01 0.165D-01 0.324D+00 + Coeff: 0.712D+00 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=6.13D-07 MaxDP=3.20D-05 DE=-1.42D-07 OVMax= 8.53D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.79D-07 CP: 1.00D+00 1.16D+00 1.18D+00 1.48D+00 1.37D+00 + CP: 1.29D+00 1.08D+00 + E= -210.315618309440 Delta-E= -0.000000017691 Rises=F Damp=F + DIIS: error= 1.87D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.315618309440 IErMin= 8 ErrMin= 1.87D-06 + ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 1.17D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.439D-03 0.723D-02 0.585D-02-0.126D-01-0.720D-01-0.697D-01 + Coeff-Com: 0.250D+00 0.892D+00 + Coeff: -0.439D-03 0.723D-02 0.585D-02-0.126D-01-0.720D-01-0.697D-01 + Coeff: 0.250D+00 0.892D+00 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=3.52D-07 MaxDP=1.29D-05 DE=-1.77D-08 OVMax= 5.61D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.41D-07 CP: 1.00D+00 1.16D+00 1.18D+00 1.49D+00 1.41D+00 + CP: 1.37D+00 1.27D+00 1.22D+00 + E= -210.315618313881 Delta-E= -0.000000004441 Rises=F Damp=F + DIIS: error= 6.89D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.315618313881 IErMin= 9 ErrMin= 6.89D-07 + ErrMax= 6.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 1.68D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.183D-03 0.154D-02 0.205D-02 0.381D-02-0.139D-01-0.451D-01 + Coeff-Com: -0.495D-01 0.105D+00 0.997D+00 + Coeff: -0.183D-03 0.154D-02 0.205D-02 0.381D-02-0.139D-01-0.451D-01 + Coeff: -0.495D-01 0.105D+00 0.997D+00 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=1.10D-07 MaxDP=6.01D-06 DE=-4.44D-09 OVMax= 1.93D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.78D-08 CP: 1.00D+00 1.16D+00 1.18D+00 1.49D+00 1.41D+00 + CP: 1.39D+00 1.32D+00 1.42D+00 1.34D+00 + E= -210.315618314419 Delta-E= -0.000000000538 Rises=F Damp=F + DIIS: error= 2.02D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.315618314419 IErMin=10 ErrMin= 2.02D-07 + ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 1.30D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.371D-04-0.991D-03-0.598D-03 0.308D-02 0.877D-02 0.452D-02 + Coeff-Com: -0.477D-01-0.133D+00 0.157D+00 0.101D+01 + Coeff: 0.371D-04-0.991D-03-0.598D-03 0.308D-02 0.877D-02 0.452D-02 + Coeff: -0.477D-01-0.133D+00 0.157D+00 0.101D+01 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=4.50D-08 MaxDP=1.64D-06 DE=-5.38D-10 OVMax= 6.66D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.09D-08 CP: 1.00D+00 1.16D+00 1.18D+00 1.49D+00 1.41D+00 + CP: 1.39D+00 1.33D+00 1.49D+00 1.53D+00 1.37D+00 + E= -210.315618314490 Delta-E= -0.000000000071 Rises=F Damp=F + DIIS: error= 5.95D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.315618314490 IErMin=11 ErrMin= 5.95D-08 + ErrMax= 5.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-12 BMatP= 1.63D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.188D-04-0.262D-03-0.192D-03 0.101D-03 0.214D-02 0.380D-02 + Coeff-Com: -0.403D-03-0.278D-01-0.598D-01 0.161D+00 0.922D+00 + Coeff: 0.188D-04-0.262D-03-0.192D-03 0.101D-03 0.214D-02 0.380D-02 + Coeff: -0.403D-03-0.278D-01-0.598D-01 0.161D+00 0.922D+00 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=1.14D-08 MaxDP=3.05D-07 DE=-7.12D-11 OVMax= 1.11D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.33D-09 CP: 1.00D+00 1.16D+00 1.18D+00 1.49D+00 1.41D+00 + CP: 1.39D+00 1.33D+00 1.50D+00 1.56D+00 1.54D+00 + CP: 1.24D+00 + E= -210.315618314488 Delta-E= 0.000000000002 Rises=F Damp=F + DIIS: error= 1.72D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -210.315618314490 IErMin=12 ErrMin= 1.72D-08 + ErrMax= 1.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-13 BMatP= 1.42D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.523D-06 0.625D-04 0.374D-04-0.357D-03-0.547D-03 0.538D-04 + Coeff-Com: 0.595D-02 0.877D-02-0.328D-01-0.813D-01 0.182D+00 0.918D+00 + Coeff: -0.523D-06 0.625D-04 0.374D-04-0.357D-03-0.547D-03 0.538D-04 + Coeff: 0.595D-02 0.877D-02-0.328D-01-0.813D-01 0.182D+00 0.918D+00 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=3.70D-09 MaxDP=8.70D-08 DE= 1.93D-12 OVMax= 3.73D-07 + + SCF Done: E(RwB97XD) = -210.315618314 A.U. after 12 cycles + NFock= 12 Conv=0.37D-08 -V/T= 2.0036 + KE= 2.095535766436D+02 PE=-7.525130175805D+02 EE= 2.023396294512D+02 + Leave Link 502 at Thu Aug 8 18:53:13 2024, MaxMem= 939524096 cpu: 595.6 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.22551079D+02 + + Leave Link 801 at Thu Aug 8 18:53:13 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 18:53:13 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 18:53:13 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 18:54:08 2024, MaxMem= 939524096 cpu: 543.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.22D-02 9.54D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.03D-02 4.82D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 5.67D-04 3.56D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 6.43D-06 4.46D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 5.40D-08 3.93D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 4.13D-10 2.53D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.19D-12 2.82D-07. + 7 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.43D-14 2.31D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.85D-16 3.12D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 + Solved reduced A of dimension 218 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 18:57:45 2024, MaxMem= 939524096 cpu: 2130.4 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 18:57:45 2024, MaxMem= 939524096 cpu: 2.5 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 18:57:45 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 19:00:12 2024, MaxMem= 939524096 cpu: 1460.9 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.16905683D-01 1.34768124D-01-4.07312213D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.033928051 0.043510655 0.001288826 + 2 1 -0.007570296 -0.001484152 -0.000469158 + 3 1 -0.006964678 -0.002254819 -0.001438930 + 4 7 0.033142261 -0.035498691 0.003252669 + 5 1 -0.003324941 -0.003650512 -0.001184891 + 6 1 -0.024502911 0.002341087 -0.001828681 + 7 6 0.011210897 0.023992783 0.005206056 + 8 1 -0.006231280 -0.003156646 0.000810038 + 9 1 -0.007976847 -0.003626641 -0.002440610 + 10 8 -0.009734017 -0.018114212 -0.002221002 + 11 1 -0.011976239 -0.002058850 -0.000974317 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.043510655 RMS 0.015178284 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.222504D+00 + 2 -0.173444D+00 0.645213D+00 + 3 -0.555990D-01 -0.259796D-01 0.645824D+00 + 4 -0.417005D-01 0.350767D-01 -0.388916D-01 0.378542D-01 + 5 0.243735D-01 -0.940715D-01 0.935955D-01 -0.282027D-01 0.117853D+00 + 6 -0.301814D-01 0.102034D+00 -0.277324D+00 0.369206D-01 -0.114804D+00 + 7 -0.735721D-01 0.539840D-01 0.867640D-01 0.511213D-02 -0.141276D-02 + 8 0.457205D-01 -0.948714D-01 -0.828801D-01 -0.442076D-02 0.755122D-02 + 9 0.787541D-01 -0.885142D-01 -0.249711D+00 0.100203D-01 -0.112511D-01 + 10 -0.907755D-01 0.309299D-01 0.118951D-01 -0.121305D-02 0.318265D-02 + 11 0.916991D-01 -0.417706D+00 -0.261924D-01 -0.529148D-02 -0.261350D-01 + 12 0.664142D-02 0.303256D-01 -0.121082D+00 -0.392011D-02 0.312339D-01 + 13 0.167803D-02 0.625501D-02 -0.166365D-02 0.129653D-01 0.517216D-02 + 14 -0.111355D-02 -0.245970D-01 0.440416D-01 0.150229D-02 -0.514902D-02 + 15 0.173931D-02 -0.126047D-01 -0.173164D-02 0.959376D-03 0.184588D-02 + 16 0.165735D-01 0.611431D-01 0.171156D-03 -0.652976D-02 -0.181708D-02 + 17 0.102921D-01 -0.638810D-03 -0.317325D-02 -0.118887D-02 -0.640974D-03 + 18 0.638066D-03 -0.460007D-03 0.738046D-03 -0.338047D-03 0.257600D-03 + 19 -0.224590D-01 -0.228266D-01 -0.844061D-03 0.178623D-02 0.112743D-03 + 20 -0.261773D-01 -0.491609D-01 -0.246083D-02 0.873277D-02 0.176125D-02 + 21 -0.420596D-02 -0.115476D-01 0.263798D-02 0.885302D-03 0.636693D-03 + 22 0.334261D-02 0.616129D-02 -0.815128D-03 -0.176200D-02 -0.406348D-03 + 23 0.413363D-03 0.197540D-02 0.298928D-03 -0.509773D-03 -0.102317D-03 + 24 -0.125655D-03 -0.509947D-03 -0.100712D-03 0.217219D-03 -0.119699D-03 + 25 0.348824D-02 0.711990D-02 0.139677D-02 -0.975383D-03 -0.158914D-03 + 26 0.311838D-03 0.238259D-02 -0.184772D-03 -0.276812D-03 -0.122345D-03 + 27 0.756473D-03 0.257690D-02 0.134278D-03 -0.351052D-03 -0.866560D-04 + 28 -0.577009D-01 -0.530504D-01 -0.504016D-02 0.692275D-02 0.207940D-02 + 29 0.400053D-01 0.350124D-01 0.339755D-02 -0.784414D-02 -0.140238D-02 + 30 0.307715D-02 0.439798D-02 -0.372003D-02 -0.135361D-02 -0.544868D-03 + 31 0.386222D-01 0.486510D-01 0.262656D-02 -0.124598D-01 -0.292260D-02 + 32 -0.120810D-01 -0.353747D-02 -0.462659D-03 0.242283D-02 0.458052D-03 + 33 -0.149454D-02 0.281713D-03 0.433476D-02 -0.414834D-02 -0.763214D-03 + 6 7 8 9 10 + 6 0.282266D+00 + 7 -0.503853D-02 0.641032D-01 + 8 0.100779D-01 -0.541250D-01 0.111597D+00 + 9 -0.146474D-01 -0.881513D-01 0.102126D+00 0.254071D+00 + 10 -0.170554D-02 0.187697D-01 0.195017D-01 0.510653D-02 0.152816D+00 + 11 0.405952D-02 -0.570522D-03 -0.264440D-01 -0.310871D-02 -0.201595D-01 + 12 0.981140D-02 0.241612D-02 -0.291898D-01 0.712732D-02 -0.508612D-01 + 13 -0.765660D-03 -0.946667D-02 -0.216345D-02 -0.285707D-02 -0.434470D-01 + 14 -0.180847D-02 -0.139753D-02 0.203814D-02 -0.248679D-03 -0.105516D-01 + 15 0.185888D-02 -0.101021D-02 -0.996225D-03 0.344406D-02 0.441666D-01 + 16 0.101248D-02 -0.350313D-02 -0.437340D-02 -0.288645D-02 0.252264D-01 + 17 0.180991D-03 0.887299D-03 -0.117632D-02 0.239916D-03 0.427672D-02 + 18 -0.167553D-03 0.525995D-03 -0.834677D-03 -0.136361D-03 0.241000D-02 + 19 -0.127113D-03 0.232941D-02 0.109959D-02 0.619631D-03 -0.661123D-01 + 20 0.761936D-04 0.369340D-02 0.237410D-02 0.134572D-02 -0.505606D-01 + 21 -0.439066D-03 0.191271D-02 0.762701D-03 0.634721D-03 -0.193021D-01 + 22 0.190133D-03 0.237733D-03 -0.447424D-05 -0.690826D-04 0.312482D-02 + 23 -0.213811D-03 0.000000D+00 -0.818264D-04 0.334616D-04 0.139179D-02 + 24 -0.146301D-04 0.117777D-03 0.185434D-04 0.181551D-04 -0.888070D-03 + 25 0.189613D-03 -0.731600D-03 -0.500555D-03 -0.482850D-03 0.663429D-02 + 26 -0.263111D-04 -0.287708D-03 -0.206003D-03 0.587731D-04 0.251841D-02 + 27 0.498509D-04 -0.425159D-03 -0.497160D-04 -0.128028D-03 0.344479D-02 + 28 0.112226D-03 0.442767D-02 0.224364D-02 0.117772D-02 -0.269141D-01 + 29 -0.528621D-03 -0.248821D-02 -0.103782D-02 -0.940963D-04 0.238633D-01 + 30 0.141419D-02 -0.416825D-03 0.269897D-03 0.110073D-02 0.464442D-02 + 31 -0.606857D-03 -0.770629D-02 -0.297790D-02 -0.123154D-02 0.218908D-01 + 32 0.952860D-03 0.171732D-02 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0.146327D-03 + 25 -0.503411D-02 -0.820868D-03 -0.720788D-05 -0.266240D-03 -0.893565D-03 + 26 -0.122648D-02 0.431812D-04 0.162116D-03 -0.980577D-04 -0.241734D-03 + 27 -0.178188D-02 0.494256D-03 -0.611691D-03 -0.105420D-03 -0.931920D-04 + 28 0.232180D-01 0.201529D-02 -0.946482D-03 0.756426D-03 -0.376058D-03 + 29 -0.370233D-01 -0.527963D-02 -0.250912D-03 -0.177450D-02 -0.256542D-02 + 30 -0.407643D-02 0.453281D-02 -0.112033D-02 -0.635759D-03 -0.545111D-03 + 31 -0.522738D-01 -0.409933D-02 -0.516760D-03 -0.138678D-02 -0.156874D-02 + 32 -0.138119D-02 -0.254189D-03 0.569041D-03 -0.556637D-03 0.212820D-03 + 33 -0.333325D-03 -0.323070D-02 -0.144110D-03 0.381321D-03 -0.238632D-03 + 16 17 18 19 20 + 16 0.135341D+00 + 17 0.419532D-01 0.105704D+00 + 18 0.479140D-02 0.868411D-02 0.566123D-01 + 19 -0.105069D+00 -0.345296D-01 -0.165790D-01 0.445394D+00 + 20 -0.393851D-02 -0.598458D-01 -0.665801D-02 -0.114993D+00 0.538174D+00 + 21 -0.354208D-02 -0.281391D-02 -0.492130D-01 -0.138837D-01 -0.137067D-01 + 22 -0.136120D-01 0.844539D-02 -0.212120D-01 -0.775543D-01 0.479632D-01 + 23 -0.375673D-02 0.510944D-02 -0.869415D-02 0.383495D-01 -0.833460D-01 + 24 0.205027D-03 0.931587D-03 -0.343823D-02 -0.795007D-01 0.834654D-01 + 25 -0.218321D-01 0.212173D-02 0.230635D-01 -0.919229D-01 0.375803D-01 + 26 -0.673511D-02 0.270845D-02 0.868712D-02 0.260945D-01 -0.537452D-01 + 27 -0.245031D-02 0.325582D-03 0.842309D-03 0.101247D+00 -0.429902D-01 + 28 0.244230D-01 -0.241049D-01 -0.222258D-02 -0.102582D+00 0.315386D-01 + 29 -0.476879D-01 -0.400069D-01 -0.211264D-02 0.346866D-01 -0.309110D+00 + 30 -0.427733D-02 -0.639648D-02 -0.683059D-03 0.251659D-02 -0.224917D-01 + 31 -0.461811D-01 -0.480809D-02 -0.731938D-04 0.141559D-01 0.664948D-01 + 32 0.736824D-02 -0.837469D-03 -0.158530D-04 0.378687D-01 -0.236590D-01 + 33 -0.263765D-03 -0.625888D-03 0.269137D-02 0.424033D-02 -0.637323D-03 + 21 22 23 24 25 + 21 0.596762D+00 + 22 -0.802108D-01 0.828626D-01 + 23 0.797505D-01 -0.518136D-01 0.109778D+00 + 24 -0.237167D+00 0.897085D-01 -0.943366D-01 0.242697D+00 + 25 0.105345D+00 0.644615D-02 -0.361221D-02 -0.130535D-01 0.102358D+00 + 26 -0.393333D-01 -0.710317D-02 0.410681D-02 0.808584D-02 -0.380229D-01 + 27 -0.244897D+00 0.140089D-01 -0.364750D-02 -0.172392D-01 -0.114662D+00 + 28 -0.401860D-03 0.351335D-02 0.232122D-01 0.137701D-02 0.392523D-02 + 29 -0.193326D-01 0.140429D-04 -0.326965D-01 0.299399D-02 -0.816636D-03 + 30 -0.670047D-01 0.274165D-03 0.237557D-01 0.150720D-01 -0.144011D-02 + 31 0.116712D-01 -0.621455D-02 -0.373518D-02 0.233894D-02 -0.738301D-02 + 32 -0.192282D-02 0.172987D-02 -0.362836D-02 -0.783754D-03 0.158963D-02 + 33 -0.295441D-02 -0.110417D-02 0.318846D-02 -0.731901D-03 0.135741D-02 + 26 27 28 29 30 + 26 0.752288D-01 + 27 0.566658D-01 0.254411D+00 + 28 0.265875D-01 0.340871D-02 0.462491D+00 + 29 -0.256757D-01 -0.114568D-01 -0.610609D-01 0.458051D+00 + 30 -0.297007D-01 0.789333D-02 0.192794D-02 0.392116D-01 0.437972D-01 + 31 -0.324867D-02 -0.436552D-02 -0.317559D+00 0.215794D-01 -0.383206D-02 + 32 -0.335289D-02 0.549920D-03 0.285804D-01 -0.443363D-01 -0.378926D-02 + 33 -0.405388D-02 -0.146820D-02 -0.197824D-02 -0.423330D-02 -0.185732D-02 + 31 32 33 + 31 0.323351D+00 + 32 -0.653721D-01 0.805742D-01 + 33 -0.859440D-03 0.610005D-02 0.803636D-02 + Leave Link 716 at Thu Aug 8 19:00:12 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 9 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000025081 + Cycle 3 NS= 96 Truncation Error = 0.000000065 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000003784 at pt 29 + Maximum DWI gradient std dev = 0.003349195 at pt 36 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.315618 + Old End Point Energy = -210.315618 + Corrected End Point Energy = -210.315618 + Predictor End-Start Dist. = 0.077095 + Old End-Start Dist. = 0.077095 + New End-Start Dist. = 0.077054 + New End-Old End Dist. = 0.000360 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 9 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.381770 -0.507594 0.035962 + 2 1 1.559855 -1.002777 0.988209 + 3 1 1.772793 -0.995734 -0.855435 + 4 7 1.182330 0.797595 0.072422 + 5 1 1.299140 1.226514 -0.845100 + 6 1 -0.268340 1.007422 0.195725 + 7 6 -1.322119 0.537204 0.037750 + 8 1 -1.724979 1.025704 -0.852015 + 9 1 -1.808491 0.833763 0.970106 + 10 8 -1.123299 -0.791488 -0.088016 + 11 1 -0.140377 -0.968029 -0.088533 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07705 + NET REACTION COORDINATE UP TO THIS POINT = 0.68148 + # OF POINTS ALONG THE PATH = 9 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 10 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 19:00:12 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.384883 -0.503746 0.036086 + 2 1 0 1.551773 -1.004369 0.987694 + 3 1 0 1.765326 -0.998175 -0.856944 + 4 7 0 1.184948 0.794921 0.072656 + 5 1 0 1.295685 1.222710 -0.846312 + 6 1 0 -0.292681 1.010703 0.194102 + 7 6 0 -1.321342 0.539356 0.038210 + 8 1 0 -1.731808 1.022304 -0.851167 + 9 1 0 -1.817269 0.829818 0.967456 + 10 8 0 -1.124070 -0.792742 -0.088173 + 11 1 0 -0.151884 -0.970528 -0.089585 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088132 0.000000 + 3 H 1.089358 1.856969 0.000000 + 4 N 1.314477 2.051658 2.101473 0.000000 + 5 H 1.940936 2.896384 2.270023 1.019690 0.000000 + 6 H 2.265557 2.844699 3.061973 1.498231 1.910580 + 7 C 2.900297 3.396968 3.562698 2.519521 2.845730 + 8 H 3.581873 4.274426 4.038850 3.067998 3.034122 + 9 H 3.591605 3.836026 4.416445 3.132921 3.624170 + 10 O 2.528598 2.891783 2.996969 2.806796 3.239141 + 11 H 1.611003 2.015966 2.065260 2.220417 2.734663 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.142197 0.000000 + 8 H 1.778710 1.092114 0.000000 + 9 H 1.719060 1.092617 1.830778 0.000000 + 10 O 2.005817 1.352543 2.060557 2.056108 0.000000 + 11 H 2.006384 1.914083 2.654722 2.670598 0.988310 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7965049 4.9373099 3.8786409 + Leave Link 202 at Thu Aug 8 19:00:12 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 130.3451799179 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038016772 Hartrees. + Nuclear repulsion after empirical dispersion term = 130.3413782406 Hartrees. + Leave Link 301 at Thu Aug 8 19:00:12 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.16D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 19:00:12 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 19:00:12 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001939 -0.000398 -0.000211 + Rot= 1.000000 0.000050 0.000019 -0.000054 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.395702604406 + Leave Link 401 at Thu Aug 8 19:00:14 2024, MaxMem= 939524096 cpu: 17.9 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.318008270043 + DIIS: error= 9.26D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.318008270043 IErMin= 1 ErrMin= 9.26D-04 + ErrMax= 9.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-04 BMatP= 4.22D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.26D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.595 Goal= None Shift= 0.000 + RMSDP=1.18D-04 MaxDP=4.44D-03 OVMax= 1.05D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.18D-04 CP: 1.00D+00 + E= -210.318456768977 Delta-E= -0.000448498934 Rises=F Damp=F + DIIS: error= 4.09D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.318456768977 IErMin= 2 ErrMin= 4.09D-04 + ErrMax= 4.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-05 BMatP= 4.22D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.09D-03 + Coeff-Com: 0.315D-01 0.969D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.314D-01 0.969D+00 + Gap= 0.358 Goal= None Shift= 0.000 + RMSDP=3.33D-05 MaxDP=1.32D-03 DE=-4.48D-04 OVMax= 2.41D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.04D-05 CP: 1.00D+00 1.12D+00 + E= -210.318495024049 Delta-E= -0.000038255072 Rises=F Damp=F + DIIS: error= 1.98D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.318495024049 IErMin= 3 ErrMin= 1.98D-04 + ErrMax= 1.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-05 BMatP= 3.45D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03 + Coeff-Com: -0.365D-01 0.417D+00 0.620D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.365D-01 0.416D+00 0.620D+00 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=1.41D-05 MaxDP=1.08D-03 DE=-3.83D-05 OVMax= 1.99D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.34D-05 CP: 1.00D+00 1.15D+00 9.55D-01 + E= -210.318512972823 Delta-E= -0.000017948773 Rises=F Damp=F + DIIS: error= 8.51D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.318512972823 IErMin= 4 ErrMin= 8.51D-05 + ErrMax= 8.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-06 BMatP= 1.83D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.119D-01-0.477D-01 0.199D+00 0.861D+00 + Coeff: -0.119D-01-0.477D-01 0.199D+00 0.861D+00 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=7.10D-06 MaxDP=2.20D-04 DE=-1.79D-05 OVMax= 1.04D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 3.96D-06 CP: 1.00D+00 1.16D+00 1.12D+00 1.22D+00 + E= -210.318516087063 Delta-E= -0.000003114240 Rises=F Damp=F + DIIS: error= 3.62D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.318516087063 IErMin= 5 ErrMin= 3.62D-05 + ErrMax= 3.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 2.02D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.397D-03-0.793D-01-0.369D-02 0.290D+00 0.793D+00 + Coeff: 0.397D-03-0.793D-01-0.369D-02 0.290D+00 0.793D+00 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=3.49D-06 MaxDP=1.60D-04 DE=-3.11D-06 OVMax= 3.88D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.77D-06 CP: 1.00D+00 1.17D+00 1.19D+00 1.36D+00 1.18D+00 + E= -210.318516578174 Delta-E= -0.000000491111 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.318516578174 IErMin= 6 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-08 BMatP= 2.76D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.268D-02-0.298D-01-0.314D-01-0.162D-01 0.331D+00 0.743D+00 + Coeff: 0.268D-02-0.298D-01-0.314D-01-0.162D-01 0.331D+00 0.743D+00 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=1.44D-06 MaxDP=4.16D-05 DE=-4.91D-07 OVMax= 2.58D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.20D-07 CP: 1.00D+00 1.17D+00 1.21D+00 1.42D+00 1.38D+00 + CP: 1.07D+00 + E= -210.318516664543 Delta-E= -0.000000086369 Rises=F Damp=F + DIIS: error= 3.82D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.318516664543 IErMin= 7 ErrMin= 3.82D-06 + ErrMax= 3.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-09 BMatP= 4.92D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.898D-03-0.280D-02-0.101D-01-0.399D-01 0.304D-01 0.306D+00 + Coeff-Com: 0.715D+00 + Coeff: 0.898D-03-0.280D-02-0.101D-01-0.399D-01 0.304D-01 0.306D+00 + Coeff: 0.715D+00 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=5.04D-07 MaxDP=2.53D-05 DE=-8.64D-08 OVMax= 6.78D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.33D-07 CP: 1.00D+00 1.17D+00 1.22D+00 1.44D+00 1.44D+00 + CP: 1.22D+00 1.07D+00 + E= -210.318516676343 Delta-E= -0.000000011800 Rises=F Damp=F + DIIS: error= 1.61D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.318516676343 IErMin= 8 ErrMin= 1.61D-06 + ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 7.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.388D-03 0.697D-02 0.518D-02-0.130D-01-0.800D-01-0.524D-01 + Coeff-Com: 0.286D+00 0.848D+00 + Coeff: -0.388D-03 0.697D-02 0.518D-02-0.130D-01-0.800D-01-0.524D-01 + Coeff: 0.286D+00 0.848D+00 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=2.76D-07 MaxDP=9.96D-06 DE=-1.18D-08 OVMax= 4.51D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.17D-07 CP: 1.00D+00 1.17D+00 1.22D+00 1.44D+00 1.47D+00 + CP: 1.30D+00 1.26D+00 1.19D+00 + E= -210.318516679344 Delta-E= -0.000000003001 Rises=F Damp=F + DIIS: error= 5.99D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.318516679344 IErMin= 9 ErrMin= 5.99D-07 + ErrMax= 5.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-11 BMatP= 1.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.149D-03 0.133D-02 0.192D-02 0.367D-02-0.166D-01-0.398D-01 + Coeff-Com: -0.490D-01 0.105D+00 0.993D+00 + Coeff: -0.149D-03 0.133D-02 0.192D-02 0.367D-02-0.166D-01-0.398D-01 + Coeff: -0.490D-01 0.105D+00 0.993D+00 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=9.07D-08 MaxDP=4.85D-06 DE=-3.00D-09 OVMax= 1.62D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.04D-08 CP: 1.00D+00 1.17D+00 1.22D+00 1.44D+00 1.48D+00 + CP: 1.32D+00 1.31D+00 1.39D+00 1.33D+00 + E= -210.318516679722 Delta-E= -0.000000000378 Rises=F Damp=F + DIIS: error= 1.75D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.318516679722 IErMin=10 ErrMin= 1.75D-07 + ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 9.41D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.334D-04-0.983D-03-0.480D-03 0.318D-02 0.968D-02 0.239D-02 + Coeff-Com: -0.572D-01-0.128D+00 0.175D+00 0.996D+00 + Coeff: 0.334D-04-0.983D-03-0.480D-03 0.318D-02 0.968D-02 0.239D-02 + Coeff: -0.572D-01-0.128D+00 0.175D+00 0.996D+00 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=3.83D-08 MaxDP=1.43D-06 DE=-3.78D-10 OVMax= 5.96D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.78D-08 CP: 1.00D+00 1.17D+00 1.22D+00 1.44D+00 1.48D+00 + CP: 1.32D+00 1.31D+00 1.47D+00 1.52D+00 1.36D+00 + E= -210.318516679776 Delta-E= -0.000000000054 Rises=F Damp=F + DIIS: error= 5.44D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.318516679776 IErMin=11 ErrMin= 5.44D-08 + ErrMax= 5.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 1.25D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.165D-04-0.245D-03-0.174D-03 0.859D-04 0.245D-02 0.343D-02 + Coeff-Com: -0.826D-03-0.284D-01-0.609D-01 0.153D+00 0.932D+00 + Coeff: 0.165D-04-0.245D-03-0.174D-03 0.859D-04 0.245D-02 0.343D-02 + Coeff: -0.826D-03-0.284D-01-0.609D-01 0.153D+00 0.932D+00 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=1.00D-08 MaxDP=2.68D-07 DE=-5.42D-11 OVMax= 1.06D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 3.69D-09 CP: 1.00D+00 1.17D+00 1.22D+00 1.44D+00 1.48D+00 + CP: 1.32D+00 1.31D+00 1.47D+00 1.55D+00 1.54D+00 + CP: 1.25D+00 + E= -210.318516679780 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.49D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.318516679780 IErMin=12 ErrMin= 1.49D-08 + ErrMax= 1.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 1.08D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.527D-06 0.628D-04 0.244D-04-0.355D-03-0.585D-03 0.235D-03 + Coeff-Com: 0.685D-02 0.734D-02-0.335D-01-0.795D-01 0.175D+00 0.924D+00 + Coeff: -0.527D-06 0.628D-04 0.244D-04-0.355D-03-0.585D-03 0.235D-03 + Coeff: 0.685D-02 0.734D-02-0.335D-01-0.795D-01 0.175D+00 0.924D+00 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=3.20D-09 MaxDP=7.71D-08 DE=-3.18D-12 OVMax= 3.27D-07 + + SCF Done: E(RwB97XD) = -210.318516680 A.U. after 12 cycles + NFock= 12 Conv=0.32D-08 -V/T= 2.0035 + KE= 2.095950552987D+02 PE=-7.526255535589D+02 EE= 2.023706033398D+02 + Leave Link 502 at Thu Aug 8 19:01:15 2024, MaxMem= 939524096 cpu: 582.1 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.22057300D+02 + + Leave Link 801 at Thu Aug 8 19:01:15 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 19:01:15 2024, MaxMem= 939524096 cpu: 2.6 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 19:01:15 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 19:02:09 2024, MaxMem= 939524096 cpu: 536.8 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.25D-02 9.80D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.10D-02 4.95D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 6.10D-04 3.75D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 6.85D-06 4.62D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 5.71D-08 4.07D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 4.38D-10 2.67D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.38D-12 2.73D-07. + 7 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.58D-14 2.47D-08. + InvSVY: IOpt=1 It= 1 EMax= 2.78D-15 + Solved reduced A of dimension 217 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 19:05:39 2024, MaxMem= 939524096 cpu: 2061.8 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 19:05:39 2024, MaxMem= 939524096 cpu: 2.8 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 19:05:39 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 19:08:00 2024, MaxMem= 939524096 cpu: 1400.5 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.37836652D-01 1.17412776D-01-4.10255099D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.035197137 0.041737477 0.001474283 + 2 1 -0.007491077 -0.001462220 -0.000526444 + 3 1 -0.006971586 -0.002269911 -0.001344192 + 4 7 0.034538668 -0.033616933 0.002818348 + 5 1 -0.003125078 -0.003458698 -0.001054993 + 6 1 -0.020207877 0.004012809 -0.001133501 + 7 6 0.005422003 0.023367292 0.004901049 + 8 1 -0.006477371 -0.003195667 0.000788460 + 9 1 -0.008356739 -0.003740964 -0.002530787 + 10 8 -0.013420760 -0.018709333 -0.002403099 + 11 1 -0.009107320 -0.002663853 -0.000989124 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.041737477 RMS 0.014818185 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.221675D+00 + 2 -0.169933D+00 0.667788D+00 + 3 -0.551566D-01 -0.258718D-01 0.644995D+00 + 4 -0.419843D-01 0.329301D-01 -0.359222D-01 0.371357D-01 + 5 0.230134D-01 -0.956565D-01 0.943740D-01 -0.269553D-01 0.119390D+00 + 6 -0.276075D-01 0.102706D+00 -0.276899D+00 0.340467D-01 -0.115759D+00 + 7 -0.725076D-01 0.521586D-01 0.838305D-01 0.532272D-02 -0.115582D-02 + 8 0.444868D-01 -0.963331D-01 -0.836708D-01 -0.418666D-02 0.770279D-02 + 9 0.760726D-01 -0.891981D-01 -0.249735D+00 0.972161D-02 -0.113911D-01 + 10 -0.884729D-01 0.370438D-01 0.115885D-01 -0.183941D-02 0.286078D-02 + 11 0.927328D-01 -0.438550D+00 -0.270165D-01 -0.466996D-02 -0.262880D-01 + 12 0.622015D-02 0.300320D-01 -0.121396D+00 -0.416624D-02 0.314044D-01 + 13 0.180568D-02 0.637791D-02 -0.180034D-02 0.134796D-01 0.514615D-02 + 14 -0.962945D-03 -0.252002D-01 0.444894D-01 0.169409D-02 -0.511266D-02 + 15 0.191575D-02 -0.128439D-01 -0.197120D-02 0.103217D-02 0.188477D-02 + 16 0.142465D-01 0.553445D-01 0.155756D-03 -0.586091D-02 -0.171811D-02 + 17 0.923097D-02 -0.218706D-04 -0.279550D-02 -0.119279D-02 -0.599610D-03 + 18 0.611491D-03 -0.216658D-03 0.725367D-03 -0.333552D-03 0.243511D-03 + 19 -0.205598D-01 -0.203223D-01 -0.704494D-03 0.147115D-02 0.911762D-04 + 20 -0.231856D-01 -0.450155D-01 -0.229426D-02 0.799519D-02 0.157229D-02 + 21 -0.374577D-02 -0.107946D-01 0.246751D-02 0.760390D-03 0.582541D-03 + 22 0.302234D-02 0.561885D-02 -0.722819D-03 -0.163564D-02 -0.377651D-03 + 23 0.292944D-03 0.172260D-02 0.314602D-03 -0.455917D-03 -0.851372D-04 + 24 -0.854884D-04 -0.464315D-03 -0.986296D-04 0.198998D-03 -0.119161D-03 + 25 0.312970D-02 0.651562D-02 0.128183D-02 -0.899566D-03 -0.139490D-03 + 26 0.182042D-03 0.210631D-02 -0.217861D-03 -0.241563D-03 -0.107492D-03 + 27 0.653123D-03 0.241507D-02 0.114648D-03 -0.323550D-03 -0.817882D-04 + 28 -0.532498D-01 -0.494498D-01 -0.478282D-02 0.638273D-02 0.188184D-02 + 29 0.364051D-01 0.315570D-01 0.321499D-02 -0.719350D-02 -0.121105D-02 + 30 0.287381D-02 0.413891D-02 -0.370324D-02 -0.130455D-02 -0.546957D-03 + 31 0.328951D-01 0.437160D-01 0.223266D-02 -0.115721D-01 -0.264703D-02 + 32 -0.122622D-01 -0.239721D-02 -0.526142D-03 0.227630D-02 0.395785D-03 + 33 -0.175151D-02 0.976288D-04 0.550045D-02 -0.370977D-02 -0.590986D-03 + 6 7 8 9 10 + 6 0.281709D+00 + 7 -0.468890D-02 0.617393D-01 + 8 0.102401D-01 -0.530853D-01 0.113002D+00 + 9 -0.146746D-01 -0.854887D-01 0.103151D+00 0.253995D+00 + 10 -0.178976D-02 0.194318D-01 0.190660D-01 0.512671D-02 0.155533D+00 + 11 0.417633D-02 0.409205D-03 -0.265597D-01 -0.320666D-02 -0.282480D-01 + 12 0.986493D-02 0.281953D-02 -0.294528D-01 0.725986D-02 -0.482672D-01 + 13 -0.618169D-03 -0.986011D-02 -0.225400D-02 -0.288110D-02 -0.432132D-01 + 14 -0.179374D-02 -0.151649D-02 0.202878D-02 -0.227335D-03 -0.100865D-01 + 15 0.190806D-02 -0.106540D-02 -0.102639D-02 0.352909D-02 0.411590D-01 + 16 0.908352D-03 -0.279140D-02 -0.397596D-02 -0.257576D-02 0.170201D-01 + 17 0.161460D-03 0.848205D-03 -0.103971D-02 0.208580D-03 0.450097D-02 + 18 -0.146976D-03 0.485237D-03 -0.758954D-03 -0.140156D-03 0.233317D-02 + 19 -0.112313D-03 0.206008D-02 0.100117D-02 0.523702D-03 -0.611959D-01 + 20 0.178489D-03 0.318055D-02 0.211615D-02 0.114935D-02 -0.459580D-01 + 21 -0.409985D-03 0.178725D-02 0.728046D-03 0.588993D-03 -0.178021D-01 + 22 0.170710D-03 0.271621D-03 0.172089D-04 -0.584407D-04 0.269051D-02 + 23 -0.218969D-03 0.178233D-04 -0.668523D-04 0.414417D-04 0.120405D-02 + 24 -0.124265D-04 0.114145D-03 0.204315D-04 0.134804D-04 -0.895409D-03 + 25 0.176986D-03 -0.627952D-03 -0.454294D-03 -0.442885D-03 0.589879D-02 + 26 -0.313532D-04 -0.241142D-03 -0.181155D-03 0.742654D-04 0.220952D-02 + 27 0.426270D-04 -0.391054D-03 -0.427321D-04 -0.114464D-03 0.326973D-02 + 28 0.234330D-03 0.409965D-02 0.204907D-02 0.101072D-02 -0.248059D-01 + 29 -0.631866D-03 -0.216183D-02 -0.847451D-03 0.392879D-04 0.211425D-01 + 30 0.140207D-02 -0.384710D-03 0.292104D-03 0.111743D-02 0.428469D-02 + 31 -0.720339D-03 -0.713812D-02 -0.266414D-02 -0.100851D-02 0.189533D-01 + 32 0.972999D-03 0.154612D-02 0.178162D-03 -0.641079D-03 -0.373514D-02 + 33 -0.278340D-02 0.298206D-02 0.519725D-03 -0.183950D-02 0.992688D-03 + 11 12 13 14 15 + 11 0.601246D+00 + 12 -0.139734D+00 0.463400D+00 + 13 -0.192303D-01 0.380815D-01 0.419836D-01 + 14 -0.954822D-01 0.108912D+00 0.126944D-01 0.123974D+00 + 15 0.163766D+00 -0.357077D+00 -0.402973D-01 -0.151244D+00 0.353755D+00 + 16 -0.351621D-01 0.917099D-02 -0.434667D-02 -0.170498D-02 -0.236696D-02 + 17 -0.975576D-02 0.175736D-02 -0.296549D-02 0.104148D-02 0.464640D-03 + 18 0.200392D-02 -0.386837D-02 0.812499D-02 -0.122396D-02 -0.186892D-02 + 19 0.304360D-01 -0.112735D-03 0.183300D-02 0.471288D-03 0.205757D-02 + 20 0.325124D-01 0.246250D-02 -0.379006D-03 0.864696D-03 0.117748D-02 + 21 0.550961D-02 -0.497104D-03 0.157474D-02 0.139141D-02 0.240551D-02 + 22 -0.476259D-02 -0.886328D-03 -0.395591D-03 0.215610D-03 0.224542D-03 + 23 -0.114634D-02 -0.262517D-03 0.436456D-04 0.185612D-03 0.183060D-03 + 24 0.210262D-03 0.693345D-03 -0.377423D-03 0.268958D-04 0.146164D-03 + 25 -0.452755D-02 -0.852980D-03 0.472887D-04 -0.243672D-03 -0.851280D-03 + 26 -0.104438D-02 0.186342D-04 0.180991D-03 -0.914076D-04 -0.237116D-03 + 27 -0.166406D-02 0.444182D-03 -0.588237D-03 -0.102094D-03 -0.815817D-04 + 28 0.212277D-01 0.181124D-02 -0.912163D-03 0.718213D-03 -0.400375D-03 + 29 -0.337486D-01 -0.494200D-02 -0.154668D-03 -0.168239D-02 -0.236877D-02 + 30 -0.384794D-02 0.439745D-02 -0.105556D-02 -0.631634D-03 -0.508234D-03 + 31 -0.482053D-01 -0.381792D-02 -0.421401D-03 -0.127901D-02 -0.140777D-02 + 32 -0.118382D-02 -0.195018D-03 0.540385D-03 -0.525827D-03 0.244005D-03 + 33 -0.196457D-03 -0.322145D-02 -0.163128D-03 0.402982D-03 -0.237857D-03 + 16 17 18 19 20 + 16 0.170051D+00 + 17 0.543516D-01 0.109332D+00 + 18 0.930025D-02 0.105494D-01 0.556356D-01 + 19 -0.135443D+00 -0.459834D-01 -0.200117D-01 0.477765D+00 + 20 -0.215410D-01 -0.664008D-01 -0.829751D-02 -0.973654D-01 0.542059D+00 + 21 -0.854571D-02 -0.460063D-02 -0.496612D-01 -0.955253D-02 -0.114184D-01 + 22 -0.131495D-01 0.899119D-02 -0.222964D-01 -0.803975D-01 0.467262D-01 + 23 -0.373406D-02 0.549779D-02 -0.918637D-02 0.379506D-01 -0.825579D-01 + 24 0.884768D-04 0.101179D-02 -0.357088D-02 -0.810682D-01 0.820500D-01 + 25 -0.213684D-01 0.237268D-02 0.241905D-01 -0.953716D-01 0.359887D-01 + 26 -0.673405D-02 0.296539D-02 0.922629D-02 0.252508D-01 -0.534637D-01 + 27 -0.231059D-02 0.372751D-03 0.979562D-03 0.102785D+00 -0.417265D-01 + 28 0.229218D-01 -0.250961D-01 -0.214885D-02 -0.101774D+00 0.344383D-01 + 29 -0.419159D-01 -0.407735D-01 -0.236255D-02 0.294395D-01 -0.308360D+00 + 30 -0.366807D-02 -0.657786D-02 -0.692033D-03 0.191056D-02 -0.225257D-01 + 31 -0.412798D-01 -0.505784D-02 -0.255117D-03 0.116119D-01 0.601001D-01 + 32 0.678991D-02 -0.245508D-03 0.228888D-04 0.390306D-01 -0.233261D-01 + 33 -0.156752D-03 -0.551971D-03 0.260799D-02 0.428488D-02 -0.755313D-03 + 21 22 23 24 25 + 21 0.592824D+00 + 22 -0.812537D-01 0.854137D-01 + 23 0.783871D-01 -0.516271D-01 0.108637D+00 + 24 -0.236061D+00 0.914457D-01 -0.927604D-01 0.242084D+00 + 25 0.106015D+00 0.671929D-02 -0.358734D-02 -0.132331D-01 0.105783D+00 + 26 -0.380426D-01 -0.715410D-02 0.395805D-02 0.789719D-02 -0.373335D-01 + 27 -0.242814D+00 0.142707D-01 -0.342372D-02 -0.174441D-01 -0.116398D+00 + 28 0.283563D-04 0.308284D-02 0.233181D-01 0.155730D-02 0.339990D-02 + 29 -0.198669D-01 0.676347D-03 -0.324069D-01 0.292550D-02 -0.117530D-03 + 30 -0.656378D-01 0.233292D-03 0.236608D-01 0.150010D-01 -0.129240D-02 + 31 0.107344D-01 -0.562202D-02 -0.342278D-02 0.225505D-02 -0.671026D-02 + 32 -0.187550D-02 0.167604D-02 -0.373772D-02 -0.798122D-03 0.152645D-02 + 33 -0.320473D-02 -0.112725D-02 0.326496D-02 -0.750486D-03 0.140623D-02 + 26 27 28 29 30 + 26 0.746729D-01 + 27 0.549374D-01 0.252526D+00 + 28 0.267870D-01 0.317800D-02 0.493741D+00 + 29 -0.253462D-01 -0.112333D-01 -0.705712D-01 0.457490D+00 + 30 -0.294878D-01 0.783486D-02 0.142966D-02 0.395314D-01 0.398515D-01 + 31 -0.290598D-02 -0.414580D-02 -0.352886D+00 0.344512D-01 -0.302671D-02 + 32 -0.346841D-02 0.549057D-03 0.346969D-01 -0.446709D-01 -0.400531D-02 + 33 -0.413703D-02 -0.148689D-02 -0.191755D-02 -0.430575D-02 0.937097D-03 + 31 32 33 + 31 0.362170D+00 + 32 -0.720853D-01 0.789816D-01 + 33 -0.839906D-03 0.625222D-02 0.447877D-02 + Leave Link 716 at Thu Aug 8 19:08:00 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Reaction path inflection point has been passed. + Previous lowest Hessian eigenvalue= -0.0011727080 + Current lowest Hessian eigenvalue = 0.0009330770 + Pt 10 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000033016 + Cycle 3 NS= 96 Truncation Error = 0.000000066 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000003090 at pt 33 + Maximum DWI gradient std dev = 0.003615131 at pt 36 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.318517 + Old End Point Energy = -210.318517 + Corrected End Point Energy = -210.318516 + Predictor End-Start Dist. = 0.077084 + Old End-Start Dist. = 0.077084 + New End-Start Dist. = 0.077028 + New End-Old End Dist. = 0.000387 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 10 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.384894 -0.503738 0.036087 + 2 1 1.551747 -1.004370 0.987683 + 3 1 1.765297 -0.998177 -0.856942 + 4 7 1.184955 0.794915 0.072656 + 5 1 1.295672 1.222695 -0.846310 + 6 1 -0.292564 1.010788 0.194117 + 7 6 -1.321355 0.539355 0.038209 + 8 1 -1.731828 1.022290 -0.851160 + 9 1 -1.817295 0.829801 0.967440 + 10 8 -1.124080 -0.792742 -0.088174 + 11 1 -0.151793 -0.970561 -0.089589 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07703 + NET REACTION COORDINATE UP TO THIS POINT = 0.75851 + # OF POINTS ALONG THE PATH = 10 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 11 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 19:08:00 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.388411 -0.499746 0.036241 + 2 1 0 1.543084 -1.006067 0.987056 + 3 1 0 1.757164 -1.000836 -0.858477 + 4 7 0 1.187917 0.792182 0.072877 + 5 1 0 1.292154 1.218771 -0.847490 + 6 1 0 -0.313890 1.016271 0.193171 + 7 6 0 -1.321095 0.541606 0.038675 + 8 1 0 -1.739517 1.018540 -0.850275 + 9 1 0 -1.827253 0.825371 0.964456 + 10 8 0 -1.125173 -0.794132 -0.088356 + 11 1 0 -0.161288 -0.973884 -0.090753 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088271 0.000000 + 3 H 1.089766 1.857915 0.000000 + 4 N 1.307906 2.048308 2.099137 0.000000 + 5 H 1.934825 2.894551 2.267821 1.019764 0.000000 + 6 H 2.284898 2.858051 3.076353 1.523192 1.924411 + 7 C 2.902730 3.390905 3.558045 2.521726 2.841287 + 8 H 3.588179 4.272035 4.037910 3.077875 3.038277 + 9 H 3.599723 3.835863 4.416577 3.144402 3.628858 + 10 O 2.533829 2.884618 2.990599 2.809409 3.235975 + 11 H 1.625577 2.016828 2.066539 2.228480 2.737313 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.124116 0.000000 + 8 H 1.766691 1.092142 0.000000 + 9 H 1.709266 1.092606 1.827091 0.000000 + 10 O 2.003745 1.355993 2.060028 2.055266 0.000000 + 11 H 2.016089 1.912750 2.652815 2.669498 0.980505 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.8142319 4.9247773 3.8720910 + Leave Link 202 at Thu Aug 8 19:08:00 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 130.3541340101 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038044866 Hartrees. + Nuclear repulsion after empirical dispersion term = 130.3503295236 Hartrees. + Leave Link 301 at Thu Aug 8 19:08:00 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.15D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 19:08:00 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 19:08:00 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001892 -0.000395 -0.000206 + Rot= 1.000000 0.000048 0.000020 -0.000053 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.396670846332 + Leave Link 401 at Thu Aug 8 19:08:02 2024, MaxMem= 939524096 cpu: 16.4 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.320756051494 + DIIS: error= 8.28D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.320756051494 IErMin= 1 ErrMin= 8.28D-04 + ErrMax= 8.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-04 BMatP= 3.62D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.28D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.598 Goal= None Shift= 0.000 + RMSDP=1.05D-04 MaxDP=4.15D-03 OVMax= 8.58D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.05D-04 CP: 1.00D+00 + E= -210.321113288530 Delta-E= -0.000357237037 Rises=F Damp=F + DIIS: error= 3.21D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.321113288530 IErMin= 2 ErrMin= 3.21D-04 + ErrMax= 3.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 3.62D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.21D-03 + Coeff-Com: 0.800D-02 0.992D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.797D-02 0.992D+00 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=2.83D-05 MaxDP=9.75D-04 DE=-3.57D-04 OVMax= 2.14D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.50D-05 CP: 1.00D+00 1.12D+00 + E= -210.321142531612 Delta-E= -0.000029243082 Rises=F Damp=F + DIIS: error= 1.50D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.321142531612 IErMin= 3 ErrMin= 1.50D-04 + ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-06 BMatP= 2.21D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03 + Coeff-Com: -0.322D-01 0.387D+00 0.645D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.321D-01 0.387D+00 0.645D+00 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=1.13D-05 MaxDP=8.84D-04 DE=-2.92D-05 OVMax= 1.58D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.06D-05 CP: 9.99D-01 1.16D+00 9.87D-01 + E= -210.321152751716 Delta-E= -0.000010220104 Rises=F Damp=F + DIIS: error= 6.19D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.321152751716 IErMin= 4 ErrMin= 6.19D-05 + ErrMax= 6.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-06 BMatP= 9.96D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D-01-0.567D-01 0.234D+00 0.833D+00 + Coeff: -0.101D-01-0.567D-01 0.234D+00 0.833D+00 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=5.84D-06 MaxDP=1.85D-04 DE=-1.02D-05 OVMax= 7.26D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 3.15D-06 CP: 9.99D-01 1.17D+00 1.16D+00 1.17D+00 + E= -210.321155008208 Delta-E= -0.000002256492 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.321155008208 IErMin= 5 ErrMin= 2.21D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 1.57D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.188D-02-0.726D-01-0.150D-01 0.176D+00 0.910D+00 + Coeff: 0.188D-02-0.726D-01-0.150D-01 0.176D+00 0.910D+00 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=2.92D-06 MaxDP=1.31D-04 DE=-2.26D-06 OVMax= 3.76D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.27D-06 CP: 9.99D-01 1.18D+00 1.24D+00 1.32D+00 1.27D+00 + E= -210.321155308173 Delta-E= -0.000000299965 Rises=F Damp=F + DIIS: error= 7.07D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.321155308173 IErMin= 6 ErrMin= 7.07D-06 + ErrMax= 7.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 1.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.217D-02-0.212D-01-0.286D-01-0.392D-01 0.331D+00 0.756D+00 + Coeff: 0.217D-02-0.212D-01-0.286D-01-0.392D-01 0.331D+00 0.756D+00 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=9.37D-07 MaxDP=3.01D-05 DE=-3.00D-07 OVMax= 1.56D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.95D-07 CP: 9.99D-01 1.18D+00 1.25D+00 1.36D+00 1.44D+00 + CP: 1.11D+00 + E= -210.321155345518 Delta-E= -0.000000037346 Rises=F Damp=F + DIIS: error= 1.94D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.321155345518 IErMin= 7 ErrMin= 1.94D-06 + ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 2.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.223D-03 0.796D-02 0.202D-02-0.303D-01-0.941D-01 0.662D-01 + Coeff-Com: 0.105D+01 + Coeff: -0.223D-03 0.796D-02 0.202D-02-0.303D-01-0.941D-01 0.662D-01 + Coeff: 0.105D+01 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=4.30D-07 MaxDP=1.61D-05 DE=-3.73D-08 OVMax= 6.24D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.58D-07 CP: 9.99D-01 1.18D+00 1.26D+00 1.37D+00 1.52D+00 + CP: 1.29D+00 1.26D+00 + E= -210.321155350568 Delta-E= -0.000000005050 Rises=F Damp=F + DIIS: error= 8.46D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.321155350568 IErMin= 8 ErrMin= 8.46D-07 + ErrMax= 8.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 1.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.291D-03 0.477D-02 0.409D-02-0.479D-02-0.646D-01-0.485D-01 + Coeff-Com: 0.349D+00 0.760D+00 + Coeff: -0.291D-03 0.477D-02 0.409D-02-0.479D-02-0.646D-01-0.485D-01 + Coeff: 0.349D+00 0.760D+00 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=9.89D-08 MaxDP=3.91D-06 DE=-5.05D-09 OVMax= 1.79D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 5.91D-08 CP: 9.99D-01 1.18D+00 1.26D+00 1.38D+00 1.53D+00 + CP: 1.32D+00 1.38D+00 1.19D+00 + E= -210.321155351156 Delta-E= -0.000000000588 Rises=F Damp=F + DIIS: error= 4.69D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.321155351156 IErMin= 9 ErrMin= 4.69D-07 + ErrMax= 4.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-11 BMatP= 2.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.815D-04 0.573D-03 0.126D-02 0.376D-02-0.110D-01-0.344D-01 + Coeff-Com: -0.721D-01 0.318D+00 0.794D+00 + Coeff: -0.815D-04 0.573D-03 0.126D-02 0.376D-02-0.110D-01-0.344D-01 + Coeff: -0.721D-01 0.318D+00 0.794D+00 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=5.71D-08 MaxDP=2.91D-06 DE=-5.88D-10 OVMax= 9.22D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 2.90D-08 CP: 9.99D-01 1.18D+00 1.26D+00 1.38D+00 1.54D+00 + CP: 1.33D+00 1.43D+00 1.41D+00 1.18D+00 + E= -210.321155351324 Delta-E= -0.000000000168 Rises=F Damp=F + DIIS: error= 1.69D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.321155351324 IErMin=10 ErrMin= 1.69D-07 + ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 7.29D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.308D-04-0.977D-03-0.325D-03 0.318D-02 0.107D-01-0.207D-02 + Coeff-Com: -0.116D+00-0.552D-01 0.370D+00 0.790D+00 + Coeff: 0.308D-04-0.977D-03-0.325D-03 0.318D-02 0.107D-01-0.207D-02 + Coeff: -0.116D+00-0.552D-01 0.370D+00 0.790D+00 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=2.54D-08 MaxDP=9.09D-07 DE=-1.68D-10 OVMax= 4.10D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.34D-08 CP: 9.99D-01 1.18D+00 1.26D+00 1.38D+00 1.54D+00 + CP: 1.33D+00 1.44D+00 1.50D+00 1.40D+00 1.21D+00 + E= -210.321155351361 Delta-E= -0.000000000036 Rises=F Damp=F + DIIS: error= 4.37D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.321155351361 IErMin=11 ErrMin= 4.37D-08 + ErrMax= 4.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-13 BMatP= 1.55D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.138D-04-0.214D-03-0.156D-03 0.395D-04 0.254D-02 0.388D-02 + Coeff-Com: -0.968D-02-0.498D-01-0.991D-02 0.111D+00 0.952D+00 + Coeff: 0.138D-04-0.214D-03-0.156D-03 0.395D-04 0.254D-02 0.388D-02 + Coeff: -0.968D-02-0.498D-01-0.991D-02 0.111D+00 0.952D+00 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=8.59D-09 MaxDP=2.52D-07 DE=-3.64D-11 OVMax= 1.01D-06 + + SCF Done: E(RwB97XD) = -210.321155351 A.U. after 11 cycles + NFock= 11 Conv=0.86D-08 -V/T= 2.0033 + KE= 2.096308315573D+02 PE=-7.526772123010D+02 EE= 2.023748958687D+02 + Leave Link 502 at Thu Aug 8 19:08:59 2024, MaxMem= 939524096 cpu: 544.0 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.21457451D+02 + + Leave Link 801 at Thu Aug 8 19:08:59 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 19:08:59 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 19:08:59 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 19:09:53 2024, MaxMem= 939524096 cpu: 538.5 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.31D-02 1.00D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.16D-02 5.04D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 6.50D-04 3.89D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 7.23D-06 4.71D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 5.98D-08 4.17D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 4.60D-10 2.78D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.54D-12 2.62D-07. + 7 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.70D-14 2.51D-08. + InvSVY: IOpt=1 It= 1 EMax= 1.89D-15 + Solved reduced A of dimension 217 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 19:13:27 2024, MaxMem= 939524096 cpu: 2098.8 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 19:13:27 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 19:13:27 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 19:15:53 2024, MaxMem= 939524096 cpu: 1450.2 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.53364365D-01 1.03179146D-01-4.12977394D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.035768091 0.038623010 0.001635120 + 2 1 -0.007181377 -0.001388812 -0.000573225 + 3 1 -0.006825980 -0.002207614 -0.001224708 + 4 7 0.035132955 -0.030604819 0.002369659 + 5 1 -0.002846104 -0.003203892 -0.000924402 + 6 1 -0.015546890 0.005446398 -0.000423907 + 7 6 -0.000566902 0.021767406 0.004427025 + 8 1 -0.006525658 -0.003174023 0.000732819 + 9 1 -0.008478684 -0.003776771 -0.002559032 + 10 8 -0.016168530 -0.018465005 -0.002472687 + 11 1 -0.006760920 -0.003015878 -0.000986660 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.038623010 RMS 0.014197561 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.219897D+00 + 2 -0.167008D+00 0.692084D+00 + 3 -0.547604D-01 -0.256946D-01 0.643863D+00 + 4 -0.421569D-01 0.306868D-01 -0.327626D-01 0.364028D-01 + 5 0.215613D-01 -0.972662D-01 0.951607D-01 -0.256080D-01 0.120987D+00 + 6 -0.249244D-01 0.103367D+00 -0.276409D+00 0.310612D-01 -0.116718D+00 + 7 -0.712408D-01 0.502452D-01 0.806990D-01 0.552007D-02 -0.920889D-03 + 8 0.431510D-01 -0.978435D-01 -0.844880D-01 -0.396242D-02 0.784202D-02 + 9 0.733016D-01 -0.899156D-01 -0.249694D+00 0.940470D-02 -0.115347D-01 + 10 -0.861744D-01 0.431937D-01 0.114126D-01 -0.243738D-02 0.256673D-02 + 11 0.941393D-01 -0.460720D+00 -0.278335D-01 -0.405026D-02 -0.264709D-01 + 12 0.586610D-02 0.297251D-01 -0.121265D+00 -0.435548D-02 0.315954D-01 + 13 0.194215D-02 0.648207D-02 -0.200174D-02 0.139385D-01 0.510025D-02 + 14 -0.820251D-03 -0.258073D-01 0.449333D-01 0.188166D-02 -0.507129D-02 + 15 0.207012D-02 -0.130344D-01 -0.224009D-02 0.106695D-02 0.192083D-02 + 16 0.121797D-01 0.501404D-01 0.108883D-03 -0.519157D-02 -0.159531D-02 + 17 0.835510D-02 0.443906D-03 -0.249418D-02 -0.119152D-02 -0.563042D-03 + 18 0.561780D-03 -0.345993D-04 0.691242D-03 -0.325923D-03 0.233544D-03 + 19 -0.189007D-01 -0.180742D-01 -0.561435D-03 0.118370D-02 0.681525D-04 + 20 -0.206155D-01 -0.413386D-01 -0.214197D-02 0.733320D-02 0.139433D-02 + 21 -0.333771D-02 -0.101035D-01 0.231572D-02 0.640769D-03 0.531385D-03 + 22 0.273789D-02 0.513894D-02 -0.638602D-03 -0.152248D-02 -0.351542D-03 + 23 0.203512D-03 0.151160D-02 0.328349D-03 -0.410958D-03 -0.699137D-04 + 24 -0.562169D-04 -0.431958D-03 -0.955932D-04 0.184660D-03 -0.118241D-03 + 25 0.280796D-02 0.596224D-02 0.117634D-02 -0.829195D-03 -0.120642D-03 + 26 0.836815D-04 0.186713D-02 -0.244902D-03 -0.210958D-03 -0.938096D-04 + 27 0.568750D-03 0.227918D-02 0.993833D-04 -0.299403D-03 -0.771602D-04 + 28 -0.493712D-01 -0.462340D-01 -0.454368D-02 0.590104D-02 0.169619D-02 + 29 0.331987D-01 0.284683D-01 0.303274D-02 -0.660665D-02 -0.103020D-02 + 30 0.268586D-02 0.389249D-02 -0.367803D-02 -0.126113D-02 -0.550781D-03 + 31 0.282797D-01 0.394669D-01 0.187162D-02 -0.108086D-01 -0.239625D-02 + 32 -0.122488D-01 -0.139914D-02 -0.558008D-03 0.213911D-02 0.341656D-03 + 33 -0.197547D-02 -0.487232D-04 0.641232D-02 -0.335378D-02 -0.443008D-03 + 6 7 8 9 10 + 6 0.281102D+00 + 7 -0.433439D-02 0.593145D-01 + 8 0.103943D-01 -0.519085D-01 0.114469D+00 + 9 -0.147153D-01 -0.826752D-01 0.104201D+00 0.253872D+00 + 10 -0.188421D-02 0.201103D-01 0.186373D-01 0.511545D-02 0.155733D+00 + 11 0.431104D-02 0.131536D-02 -0.266686D-01 -0.331105D-02 -0.359516D-01 + 12 0.993031D-02 0.316686D-02 -0.297197D-01 0.737147D-02 -0.456377D-01 + 13 -0.450860D-03 -0.102126D-01 -0.231730D-02 -0.287445D-02 -0.429381D-01 + 14 -0.177430D-02 -0.163274D-02 0.202379D-02 -0.203774D-03 -0.951327D-02 + 15 0.196016D-02 -0.109705D-02 -0.105396D-02 0.361855D-02 0.381951D-01 + 16 0.815275D-03 -0.222965D-02 -0.361762D-02 -0.231676D-02 0.114821D-01 + 17 0.141295D-03 0.832108D-03 -0.922898D-03 0.188182D-03 0.430906D-02 + 18 -0.129004D-03 0.453544D-03 -0.695544D-03 -0.140742D-03 0.214467D-02 + 19 -0.101823D-03 0.183615D-02 0.912125D-03 0.439761D-03 -0.567808D-01 + 20 0.272663D-03 0.272273D-02 0.187544D-02 0.969180D-03 -0.416189D-01 + 21 -0.384070D-03 0.167259D-02 0.694544D-03 0.545937D-03 -0.164112D-01 + 22 0.152421D-03 0.302404D-03 0.374246D-04 -0.490308D-04 0.225791D-02 + 23 -0.223585D-03 0.350156D-04 -0.526420D-04 0.489088D-04 0.102369D-02 + 24 -0.109046D-04 0.111303D-03 0.222442D-04 0.943402D-05 -0.909757D-03 + 25 0.164975D-03 -0.531969D-03 -0.410498D-03 -0.405401D-03 0.517746D-02 + 26 -0.356482D-04 -0.198366D-03 -0.158000D-03 0.884843D-04 0.191639D-02 + 27 0.362638D-04 -0.360560D-03 -0.367863D-04 -0.102642D-03 0.311016D-02 + 28 0.346804D-03 0.380483D-02 0.186561D-02 0.853024D-03 -0.229190D-01 + 29 -0.723979D-03 -0.188202D-02 -0.673682D-03 0.157855D-03 0.185800D-01 + 30 0.138983D-02 -0.353851D-03 0.314289D-03 0.113216D-02 0.393583D-02 + 31 -0.845078D-03 -0.667319D-02 -0.238717D-02 -0.793657D-03 0.164892D-01 + 32 0.989644D-03 0.139209D-02 0.108767D-03 -0.688698D-03 -0.314304D-02 + 33 -0.277079D-02 0.271773D-02 0.367420D-03 -0.189684D-02 0.929054D-03 + 11 12 13 14 15 + 11 0.621319D+00 + 12 -0.138377D+00 0.462396D+00 + 13 -0.186192D-01 0.364182D-01 0.411441D-01 + 14 -0.949768D-01 0.108134D+00 0.117475D-01 0.124007D+00 + 15 0.163627D+00 -0.357513D+00 -0.378498D-01 -0.150998D+00 0.354286D+00 + 16 -0.310129D-01 0.836711D-02 -0.402258D-02 -0.155228D-02 -0.196585D-02 + 17 -0.844901D-02 0.141897D-02 -0.263893D-02 0.100542D-02 0.460764D-03 + 18 0.161986D-02 -0.282446D-02 0.742228D-02 -0.114139D-02 -0.177931D-02 + 19 0.277082D-01 -0.202152D-03 0.166054D-02 0.396148D-03 0.183985D-02 + 20 0.297938D-01 0.221046D-02 -0.410884D-03 0.832304D-03 0.107232D-02 + 21 0.505443D-02 -0.179765D-03 0.144080D-02 0.132514D-02 0.230439D-02 + 22 -0.437576D-02 -0.799703D-03 -0.401709D-03 0.213705D-03 0.230140D-03 + 23 -0.101304D-02 -0.210757D-03 0.286810D-04 0.178667D-03 0.176937D-03 + 24 0.200292D-03 0.635513D-03 -0.358613D-03 0.308979D-04 0.145194D-03 + 25 -0.407622D-02 -0.876760D-03 0.978259D-04 -0.223739D-03 -0.814358D-03 + 26 -0.887410D-03 -0.381238D-05 0.199317D-03 -0.864606D-04 -0.235577D-03 + 27 -0.156943D-02 0.396013D-03 -0.566834D-03 -0.994942D-04 -0.721959D-04 + 28 0.195096D-01 0.161770D-02 -0.878927D-03 0.685626D-03 -0.410116D-03 + 29 -0.308502D-01 -0.462150D-02 -0.813201D-04 -0.160038D-02 -0.220087D-02 + 30 -0.363928D-02 0.426559D-02 -0.994659D-03 -0.627581D-03 -0.473393D-03 + 31 -0.445866D-01 -0.356422D-02 -0.329212D-03 -0.118238D-02 -0.126497D-02 + 32 -0.107699D-02 -0.151181D-03 0.509822D-03 -0.504977D-03 0.265879D-03 + 33 -0.817861D-04 -0.321270D-02 -0.184392D-03 0.421512D-03 -0.236191D-03 + 16 17 18 19 20 + 16 0.198961D+00 + 17 0.668689D-01 0.113038D+00 + 18 0.137574D-01 0.124430D-01 0.545947D-01 + 19 -0.162445D+00 -0.575201D-01 -0.234710D-01 0.507249D+00 + 20 -0.383976D-01 -0.728343D-01 -0.100475D-01 -0.802067D-01 0.543911D+00 + 21 -0.133548D-01 -0.650501D-02 -0.496929D-01 -0.534805D-02 -0.934805D-02 + 22 -0.126775D-01 0.943230D-02 -0.231619D-01 -0.831812D-01 0.456191D-01 + 23 -0.373768D-02 0.584858D-02 -0.964198D-02 0.375747D-01 -0.816410D-01 + 24 0.139761D-04 0.107098D-02 -0.366039D-02 -0.826347D-01 0.806281D-01 + 25 -0.208384D-01 0.257993D-02 0.250791D-01 -0.988780D-01 0.344510D-01 + 26 -0.675109D-02 0.318678D-02 0.972638D-02 0.243824D-01 -0.530979D-01 + 27 -0.224243D-02 0.426846D-03 0.115165D-02 0.104347D+00 -0.403740D-01 + 28 0.216852D-01 -0.257597D-01 -0.207078D-02 -0.101301D+00 0.366271D-01 + 29 -0.365380D-01 -0.410439D-01 -0.251225D-02 0.248190D-01 -0.306052D+00 + 30 -0.309952D-02 -0.668139D-02 -0.740826D-03 0.136848D-02 -0.224087D-01 + 31 -0.369031D-01 -0.526714D-02 -0.389206D-03 0.955731D-02 0.544965D-01 + 32 0.619312D-02 0.290250D-03 0.505073D-04 0.399402D-01 -0.228436D-01 + 33 -0.833439D-04 -0.469429D-03 0.253001D-02 0.432432D-02 -0.832501D-03 + 21 22 23 24 25 + 21 0.588858D+00 + 22 -0.823980D-01 0.878572D-01 + 23 0.770095D-01 -0.514263D-01 0.107431D+00 + 24 -0.235058D+00 0.931366D-01 -0.911720D-01 0.241556D+00 + 25 0.106822D+00 0.701042D-02 -0.353992D-02 -0.133829D-01 0.109148D+00 + 26 -0.366667D-01 -0.717581D-02 0.381716D-02 0.771907D-02 -0.366020D-01 + 27 -0.240724D+00 0.145214D-01 -0.320555D-02 -0.176752D-01 -0.118105D+00 + 28 0.388178D-03 0.271566D-02 0.234214D-01 0.170605D-02 0.293538D-02 + 29 -0.201904D-01 0.126308D-02 -0.321818D-01 0.286511D-02 0.516217D-03 + 30 -0.645199D-01 0.153741D-03 0.235639D-01 0.149148D-01 -0.110665D-02 + 31 0.988502D-02 -0.509861D-02 -0.317213D-02 0.218969D-02 -0.609947D-02 + 32 -0.180143D-02 0.162493D-02 -0.382843D-02 -0.814443D-03 0.146361D-02 + 33 -0.346492D-02 -0.114701D-02 0.332631D-02 -0.760277D-03 0.144810D-02 + 26 27 28 29 30 + 26 0.741026D-01 + 27 0.531412D-01 0.250631D+00 + 28 0.269817D-01 0.299013D-02 0.518879D+00 + 29 -0.250800D-01 -0.110340D-01 -0.789106D-01 0.455190D+00 + 30 -0.292810D-01 0.775423D-02 0.848903D-03 0.396279D-01 0.366580D-01 + 31 -0.262524D-02 -0.396319D-02 -0.381451D+00 0.456416D-01 -0.217701D-02 + 32 -0.357002D-02 0.549259D-03 0.401170D-01 -0.451462D-01 -0.420985D-02 + 33 -0.420749D-02 -0.149424D-02 -0.172622D-02 -0.440063D-02 0.329747D-02 + 31 32 33 + 31 0.393037D+00 + 32 -0.779882D-01 0.776287D-01 + 33 -0.948994D-03 0.636832D-02 0.159616D-02 + Leave Link 716 at Thu Aug 8 19:15:53 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 11 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000041515 + Cycle 3 NS= 96 Truncation Error = 0.000000080 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000002064 at pt 34 + Maximum DWI gradient std dev = 0.003461604 at pt 35 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.321155 + Old End Point Energy = -210.321155 + Corrected End Point Energy = -210.321154 + Predictor End-Start Dist. = 0.077073 + Old End-Start Dist. = 0.077073 + New End-Start Dist. = 0.077007 + New End-Old End Dist. = 0.000365 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 11 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.388419 -0.499743 0.036241 + 2 1 1.543068 -1.006064 0.987045 + 3 1 1.757142 -1.000835 -0.858471 + 4 7 1.187922 0.792180 0.072877 + 5 1 1.292145 1.218761 -0.847486 + 6 1 -0.313762 1.016351 0.193190 + 7 6 -1.321109 0.541604 0.038674 + 8 1 -1.739529 1.018528 -0.850269 + 9 1 -1.827267 0.825359 0.964441 + 10 8 -1.125181 -0.794132 -0.088356 + 11 1 -0.161209 -0.973912 -0.090757 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07701 + NET REACTION COORDINATE UP TO THIS POINT = 0.83552 + # OF POINTS ALONG THE PATH = 11 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 12 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 19:15:53 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.392324 -0.495739 0.036428 + 2 1 0 1.534051 -1.007816 0.986308 + 3 1 0 1.748453 -1.003648 -0.860007 + 4 7 0 1.191216 0.789489 0.073078 + 5 1 0 1.288668 1.214801 -0.848625 + 6 1 0 -0.331494 1.023970 0.193024 + 7 6 0 -1.321450 0.543879 0.039131 + 8 1 0 -1.747950 1.014458 -0.849385 + 9 1 0 -1.838253 0.820476 0.961156 + 10 8 0 -1.126573 -0.795615 -0.088558 + 11 1 0 -0.168998 -0.977884 -0.092029 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088385 0.000000 + 3 H 1.090135 1.858727 0.000000 + 4 N 1.301383 2.044952 2.096784 0.000000 + 5 H 1.928732 2.892614 2.265623 1.019767 0.000000 + 6 H 2.303386 2.870141 3.089707 1.545320 1.935556 + 7 C 2.906095 3.385084 3.553533 2.524870 2.837422 + 8 H 3.595369 4.269765 4.037040 3.088728 3.043220 + 9 H 3.608902 3.836108 4.416845 3.157107 3.634341 + 10 O 2.539763 2.877376 2.983988 2.812619 3.233089 + 11 H 1.639113 2.015957 2.065689 2.236302 2.739543 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.110938 0.000000 + 8 H 1.758708 1.092157 0.000000 + 9 H 1.703455 1.092575 1.823140 0.000000 + 10 O 2.005575 1.359606 2.059449 2.054298 0.000000 + 11 H 2.028566 1.913404 2.652566 2.670152 0.974774 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.8289368 4.9096156 3.8636209 + Leave Link 202 at Thu Aug 8 19:15:53 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 130.3318342309 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038080830 Hartrees. + Nuclear repulsion after empirical dispersion term = 130.3280261480 Hartrees. + Leave Link 301 at Thu Aug 8 19:15:53 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.15D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 19:15:53 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 19:15:53 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001817 -0.000381 -0.000198 + Rot= 1.000000 0.000044 0.000019 -0.000050 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.397773314634 + Leave Link 401 at Thu Aug 8 19:15:55 2024, MaxMem= 939524096 cpu: 15.9 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.323248216270 + DIIS: error= 7.25D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.323248216270 IErMin= 1 ErrMin= 7.25D-04 + ErrMax= 7.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-04 BMatP= 3.03D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.25D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=9.28D-05 MaxDP=3.80D-03 OVMax= 6.61D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 9.28D-05 CP: 1.00D+00 + E= -210.323523498609 Delta-E= -0.000275282339 Rises=F Damp=F + DIIS: error= 2.41D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.323523498609 IErMin= 2 ErrMin= 2.41D-04 + ErrMax= 2.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 3.03D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03 + Coeff-Com: -0.698D-02 0.101D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.696D-02 0.101D+01 + Gap= 0.366 Goal= None Shift= 0.000 + RMSDP=2.41D-05 MaxDP=7.98D-04 DE=-2.75D-04 OVMax= 2.08D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.06D-05 CP: 9.99D-01 1.13D+00 + E= -210.323544645111 Delta-E= -0.000021146502 Rises=F Damp=F + DIIS: error= 1.28D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.323544645111 IErMin= 3 ErrMin= 1.28D-04 + ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-06 BMatP= 1.44D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 + Coeff-Com: -0.295D-01 0.370D+00 0.660D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.294D-01 0.369D+00 0.660D+00 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=9.07D-06 MaxDP=6.64D-04 DE=-2.11D-05 OVMax= 1.20D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 8.48D-06 CP: 9.99D-01 1.17D+00 1.00D+00 + E= -210.323550805648 Delta-E= -0.000006160537 Rises=F Damp=F + DIIS: error= 5.18D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.323550805648 IErMin= 4 ErrMin= 5.18D-05 + ErrMax= 5.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 5.94D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.924D-02-0.519D-01 0.280D+00 0.781D+00 + Coeff: -0.924D-02-0.519D-01 0.280D+00 0.781D+00 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=4.79D-06 MaxDP=1.83D-04 DE=-6.16D-06 OVMax= 4.81D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.69D-06 CP: 9.99D-01 1.18D+00 1.18D+00 1.10D+00 + E= -210.323552476018 Delta-E= -0.000001670371 Rises=F Damp=F + DIIS: error= 1.59D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.323552476018 IErMin= 5 ErrMin= 1.59D-05 + ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-08 BMatP= 1.30D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D-02-0.723D-01 0.570D-02 0.179D+00 0.886D+00 + Coeff: 0.157D-02-0.723D-01 0.570D-02 0.179D+00 0.886D+00 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=2.31D-06 MaxDP=6.27D-05 DE=-1.67D-06 OVMax= 3.01D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.12D-06 CP: 9.99D-01 1.19D+00 1.25D+00 1.24D+00 1.21D+00 + E= -210.323552677585 Delta-E= -0.000000201567 Rises=F Damp=F + DIIS: error= 1.11D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.323552677585 IErMin= 6 ErrMin= 1.11D-05 + ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 8.96D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.218D-02-0.273D-01-0.320D-01-0.342D-01 0.428D+00 0.663D+00 + Coeff: 0.218D-02-0.273D-01-0.320D-01-0.342D-01 0.428D+00 0.663D+00 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=8.28D-07 MaxDP=3.74D-05 DE=-2.02D-07 OVMax= 1.03D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.96D-07 CP: 9.99D-01 1.19D+00 1.28D+00 1.28D+00 1.40D+00 + CP: 1.03D+00 + E= -210.323552713907 Delta-E= -0.000000036323 Rises=F Damp=F + DIIS: error= 2.11D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.323552713907 IErMin= 7 ErrMin= 2.11D-06 + ErrMax= 2.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 2.90D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.498D-03-0.824D-03-0.841D-02-0.348D-01 0.425D-01 0.239D+00 + Coeff-Com: 0.762D+00 + Coeff: 0.498D-03-0.824D-03-0.841D-02-0.348D-01 0.425D-01 0.239D+00 + Coeff: 0.762D+00 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=2.85D-07 MaxDP=9.76D-06 DE=-3.63D-08 OVMax= 4.46D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.46D-07 CP: 9.99D-01 1.19D+00 1.28D+00 1.29D+00 1.45D+00 + CP: 1.16D+00 1.07D+00 + E= -210.323552717988 Delta-E= -0.000000004081 Rises=F Damp=F + DIIS: error= 9.53D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.323552717988 IErMin= 8 ErrMin= 9.53D-07 + ErrMax= 9.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-10 BMatP= 2.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.314D-03 0.644D-02 0.352D-02-0.114D-01-0.816D-01-0.486D-01 + Coeff-Com: 0.310D+00 0.822D+00 + Coeff: -0.314D-03 0.644D-02 0.352D-02-0.114D-01-0.816D-01-0.486D-01 + Coeff: 0.310D+00 0.822D+00 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=1.73D-07 MaxDP=7.55D-06 DE=-4.08D-09 OVMax= 2.44D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 6.81D-08 CP: 9.99D-01 1.19D+00 1.28D+00 1.29D+00 1.49D+00 + CP: 1.23D+00 1.26D+00 1.20D+00 + E= -210.323552719086 Delta-E= -0.000000001098 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.323552719086 IErMin= 9 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-11 BMatP= 5.38D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.622D-04 0.398D-03 0.137D-02 0.370D-02-0.779D-02-0.302D-01 + Coeff-Com: -0.461D-01 0.112D-01 0.107D+01 + Coeff: -0.622D-04 0.398D-03 0.137D-02 0.370D-02-0.779D-02-0.302D-01 + Coeff: -0.461D-01 0.112D-01 0.107D+01 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=5.30D-08 MaxDP=2.43D-06 DE=-1.10D-09 OVMax= 9.56D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 2.64D-08 CP: 9.99D-01 1.19D+00 1.28D+00 1.29D+00 1.50D+00 + CP: 1.24D+00 1.31D+00 1.38D+00 1.35D+00 + E= -210.323552719218 Delta-E= -0.000000000132 Rises=F Damp=F + DIIS: error= 1.24D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.323552719218 IErMin=10 ErrMin= 1.24D-07 + ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-12 BMatP= 2.81D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.309D-04-0.983D-03-0.199D-03 0.281D-02 0.110D-01-0.215D-03 + Coeff-Com: -0.636D-01-0.150D+00 0.301D+00 0.900D+00 + Coeff: 0.309D-04-0.983D-03-0.199D-03 0.281D-02 0.110D-01-0.215D-03 + Coeff: -0.636D-01-0.150D+00 0.301D+00 0.900D+00 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=2.28D-08 MaxDP=8.32D-07 DE=-1.32D-10 OVMax= 3.67D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.07D-08 CP: 9.99D-01 1.19D+00 1.28D+00 1.29D+00 1.50D+00 + CP: 1.24D+00 1.32D+00 1.45D+00 1.54D+00 1.30D+00 + E= -210.323552719241 Delta-E= -0.000000000023 Rises=F Damp=F + DIIS: error= 4.14D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.323552719241 IErMin=11 ErrMin= 4.14D-08 + ErrMax= 4.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-13 BMatP= 6.39D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.106D-04-0.160D-03-0.141D-03-0.459D-04 0.178D-02 0.420D-02 + Coeff-Com: -0.242D-02-0.186D-01-0.770D-01 0.111D+00 0.981D+00 + Coeff: 0.106D-04-0.160D-03-0.141D-03-0.459D-04 0.178D-02 0.420D-02 + Coeff: -0.242D-02-0.186D-01-0.770D-01 0.111D+00 0.981D+00 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=7.07D-09 MaxDP=2.18D-07 DE=-2.34D-11 OVMax= 8.82D-07 + + SCF Done: E(RwB97XD) = -210.323552719 A.U. after 11 cycles + NFock= 11 Conv=0.71D-08 -V/T= 2.0032 + KE= 2.096593703075D+02 PE=-7.526606672675D+02 EE= 2.023497180928D+02 + Leave Link 502 at Thu Aug 8 19:16:50 2024, MaxMem= 939524096 cpu: 533.2 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.20837650D+02 + + Leave Link 801 at Thu Aug 8 19:16:50 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 19:16:51 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 19:16:51 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 19:17:46 2024, MaxMem= 939524096 cpu: 547.9 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.38D-02 1.02D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.21D-02 5.08D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 6.86D-04 3.93D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 7.60D-06 4.67D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 6.22D-08 4.16D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 4.80D-10 2.90D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.69D-12 2.41D-07. + 6 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.80D-14 2.66D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 7.84D-16 3.02D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.67D-15 + Solved reduced A of dimension 217 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 19:21:18 2024, MaxMem= 939524096 cpu: 2094.4 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 19:21:18 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 19:21:18 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 19:23:45 2024, MaxMem= 939524096 cpu: 1454.8 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.63790921D-01 9.16362957D-02-4.15509229D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.035729126 0.034485677 0.001769345 + 2 1 -0.006669498 -0.001278037 -0.000596938 + 3 1 -0.006546683 -0.002088842 -0.001100433 + 4 7 0.035211363 -0.026776590 0.001922155 + 5 1 -0.002508314 -0.002896619 -0.000807153 + 6 1 -0.011645172 0.006352409 0.000185973 + 7 6 -0.005830272 0.019745977 0.003923486 + 8 1 -0.006389258 -0.003094078 0.000648977 + 9 1 -0.008365980 -0.003734777 -0.002524906 + 10 8 -0.017905047 -0.017587564 -0.002448066 + 11 1 -0.005080265 -0.003127557 -0.000972441 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.035729126 RMS 0.013448648 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.217107D+00 + 2 -0.164691D+00 0.717145D+00 + 3 -0.544295D-01 -0.254388D-01 0.642521D+00 + 4 -0.421956D-01 0.284004D-01 -0.294846D-01 0.356409D-01 + 5 0.200530D-01 -0.988386D-01 0.959378D-01 -0.241893D-01 0.122582D+00 + 6 -0.221902D-01 0.104001D+00 -0.275872D+00 0.280256D-01 -0.117658D+00 + 7 -0.698134D-01 0.482502D-01 0.774336D-01 0.569856D-02 -0.711327D-03 + 8 0.417220D-01 -0.993719D-01 -0.853374D-01 -0.375039D-02 0.796786D-02 + 9 0.704894D-01 -0.906747D-01 -0.249651D+00 0.907050D-02 -0.116796D-01 + 10 -0.839672D-01 0.490894D-01 0.113509D-01 -0.298614D-02 0.230688D-02 + 11 0.958459D-01 -0.483413D+00 -0.286308D-01 -0.344872D-02 -0.266749D-01 + 12 0.556940D-02 0.294221D-01 -0.120761D+00 -0.449218D-02 0.317978D-01 + 13 0.208605D-02 0.656080D-02 -0.225860D-02 0.143379D-01 0.503359D-02 + 14 -0.680890D-03 -0.263987D-01 0.453613D-01 0.206267D-02 -0.502803D-02 + 15 0.220073D-02 -0.131776D-01 -0.252642D-02 0.106537D-02 0.195285D-02 + 16 0.103795D-01 0.457720D-01 0.399442D-04 -0.454256D-02 -0.145666D-02 + 17 0.763919D-02 0.764531D-03 -0.226814D-02 -0.118605D-02 -0.530550D-03 + 18 0.509304D-03 0.855499D-04 0.635615D-03 -0.316763D-03 0.227170D-03 + 19 -0.174535D-01 -0.161601D-01 -0.426180D-03 0.925929D-03 0.438426D-04 + 20 -0.184969D-01 -0.381855D-01 -0.200304D-02 0.675373D-02 0.122982D-02 + 21 -0.299081D-02 -0.949194D-02 0.218875D-02 0.531725D-03 0.485164D-03 + 22 0.249250D-02 0.473009D-02 -0.562692D-03 -0.142379D-02 -0.328132D-03 + 23 0.142330D-03 0.134194D-02 0.340472D-03 -0.374740D-03 -0.566123D-04 + 24 -0.372657D-04 -0.411822D-03 -0.919420D-04 0.173973D-03 -0.116919D-03 + 25 0.252862D-02 0.547429D-02 0.108289D-02 -0.766337D-03 -0.102831D-03 + 26 0.144271D-04 0.166751D-02 -0.266069D-03 -0.185416D-03 -0.813865D-04 + 27 0.503768D-03 0.216995D-02 0.877914D-04 -0.279282D-03 -0.730246D-04 + 28 -0.460895D-01 -0.434755D-01 -0.432938D-02 0.548085D-02 0.152454D-02 + 29 0.304358D-01 0.258031D-01 0.286100D-02 -0.609416D-02 -0.865159D-03 + 30 0.251139D-02 0.366969D-02 -0.365160D-02 -0.122589D-02 -0.556530D-03 + 31 0.249255D-01 0.360496D-01 0.158360D-02 -0.101697D-01 -0.217365D-02 + 32 -0.119839D-01 -0.514768D-03 -0.556349D-03 0.201202D-02 0.295749D-03 + 33 -0.213622D-02 -0.153580D-03 0.712085D-02 -0.306842D-02 -0.317242D-03 + 6 7 8 9 10 + 6 0.280468D+00 + 7 -0.398074D-02 0.568831D-01 + 8 0.105395D-01 -0.505903D-01 0.115975D+00 + 9 -0.147673D-01 -0.797586D-01 0.105277D+00 0.253766D+00 + 10 -0.199002D-02 0.208045D-01 0.182236D-01 0.508203D-02 0.152900D+00 + 11 0.445960D-02 0.213525D-02 -0.267814D-01 -0.342049D-02 -0.429049D-01 + 12 0.100042D-01 0.345415D-02 -0.299869D-01 0.746178D-02 -0.430563D-01 + 13 -0.268305D-03 -0.105202D-01 -0.235518D-02 -0.283896D-02 -0.426162D-01 + 14 -0.175047D-02 -0.174408D-02 0.202249D-02 -0.178323D-03 -0.885351D-02 + 15 0.201262D-02 -0.110520D-02 -0.107749D-02 0.370974D-02 0.353168D-01 + 16 0.738504D-03 -0.184186D-02 -0.331904D-02 -0.212022D-02 0.959490D-02 + 17 0.119965D-03 0.840097D-03 -0.821523D-03 0.179409D-03 0.377510D-02 + 18 -0.113737D-03 0.432627D-03 -0.642696D-03 -0.137943D-03 0.197583D-02 + 19 -0.955087D-04 0.166709D-02 0.836736D-03 0.371006D-03 -0.533228D-01 + 20 0.357259D-03 0.232392D-02 0.165624D-02 0.808045D-03 -0.378401D-01 + 21 -0.361966D-03 0.156930D-02 0.664078D-03 0.506578D-03 -0.152317D-01 + 22 0.135495D-03 0.329977D-03 0.562860D-04 -0.409609D-04 0.184695D-02 + 23 -0.227736D-03 0.513504D-04 -0.390934D-04 0.558455D-04 0.852618D-03 + 24 -0.100342D-04 0.109058D-03 0.238980D-04 0.594492D-05 -0.932531D-03 + 25 0.153816D-03 -0.444946D-03 -0.369869D-03 -0.371165D-03 0.450569D-02 + 26 -0.392548D-04 -0.159569D-03 -0.136754D-03 0.101281D-03 0.164664D-02 + 27 0.309294D-04 -0.333441D-03 -0.320863D-04 -0.925801D-04 0.297553D-02 + 28 0.449595D-03 0.354625D-02 0.169593D-02 0.704686D-03 -0.212934D-01 + 29 -0.803660D-03 -0.164731D-02 -0.519513D-03 0.261198D-03 0.163320D-01 + 30 0.137765D-02 -0.322999D-03 0.336521D-03 0.114520D-02 0.361059D-02 + 31 -0.978249D-03 -0.630901D-02 -0.214983D-02 -0.587654D-03 0.145333D-01 + 32 0.100127D-02 0.125174D-02 0.481751D-04 -0.730070D-03 -0.262773D-02 + 33 -0.276749D-02 0.250228D-02 0.235166D-03 -0.194625D-02 0.898882D-03 + 11 12 13 14 15 + 11 0.642323D+00 + 12 -0.137208D+00 0.461435D+00 + 13 -0.178650D-01 0.346259D-01 0.404147D-01 + 14 -0.945085D-01 0.107477D+00 0.107297D-01 0.124054D+00 + 15 0.163537D+00 -0.358057D+00 -0.354334D-01 -0.150843D+00 0.354962D+00 + 16 -0.281700D-01 0.767400D-02 -0.387998D-02 -0.140013D-02 -0.158818D-02 + 17 -0.742337D-02 0.114205D-02 -0.235922D-02 0.983940D-03 0.459415D-03 + 18 0.132062D-02 -0.203313D-02 0.687818D-02 -0.108482D-02 -0.171927D-02 + 19 0.255356D-01 -0.255447D-03 0.152877D-02 0.325064D-03 0.164508D-02 + 20 0.275319D-01 0.200153D-02 -0.421897D-03 0.809887D-03 0.991874D-03 + 21 0.468631D-02 0.791590D-04 0.132703D-02 0.126779D-02 0.221633D-02 + 22 -0.404461D-02 -0.728325D-03 -0.405264D-03 0.210032D-03 0.231889D-03 + 23 -0.905074D-03 -0.169485D-03 0.149458D-04 0.171735D-03 0.171005D-03 + 24 0.202685D-03 0.585051D-03 -0.340502D-03 0.340061D-04 0.143309D-03 + 25 -0.368582D-02 -0.896675D-03 0.142209D-03 -0.207103D-03 -0.782353D-03 + 26 -0.755466D-03 -0.254068D-04 0.216274D-03 -0.833531D-04 -0.236529D-03 + 27 -0.149837D-02 0.350273D-03 -0.546738D-03 -0.977562D-04 -0.658170D-04 + 28 0.180954D-01 0.145401D-02 -0.846050D-03 0.658141D-03 -0.411712D-03 + 29 -0.283753D-01 -0.433249D-02 -0.287715D-04 -0.152986D-02 -0.205930D-02 + 30 -0.346159D-02 0.413874D-02 -0.937134D-03 -0.623974D-03 -0.442152D-03 + 31 -0.414931D-01 -0.334852D-02 -0.241924D-03 -0.109990D-02 -0.113902D-02 + 32 -0.101885D-02 -0.118426D-03 0.474721D-03 -0.493605D-03 0.281706D-03 + 33 0.137077D-04 -0.320357D-02 -0.207457D-03 0.437412D-03 -0.232886D-03 + 16 17 18 19 20 + 16 0.218477D+00 + 17 0.780181D-01 0.116408D+00 + 18 0.174454D-01 0.141691D-01 0.536416D-01 + 19 -0.183122D+00 -0.676729D-01 -0.263707D-01 0.531086D+00 + 20 -0.527047D-01 -0.787421D-01 -0.116819D-01 -0.652238D-01 0.543726D+00 + 21 -0.173129D-01 -0.828609D-02 -0.495785D-01 -0.187401D-02 -0.771487D-02 + 22 -0.122218D-01 0.973998D-02 -0.237800D-01 -0.858137D-01 0.446726D-01 + 23 -0.375818D-02 0.614770D-02 -0.100520D-01 0.372184D-01 -0.806233D-01 + 24 -0.172540D-04 0.109933D-02 -0.369332D-02 -0.841631D-01 0.792482D-01 + 25 -0.202830D-01 0.272097D-02 0.256929D-01 -0.102333D+00 0.330104D-01 + 26 -0.678177D-02 0.336114D-02 0.101728D-01 0.234973D-01 -0.526547D-01 + 27 -0.225197D-02 0.489246D-03 0.136417D-02 0.105907D+00 -0.389718D-01 + 28 0.206419D-01 -0.261282D-01 -0.199571D-02 -0.101047D+00 0.381409D-01 + 29 -0.318519D-01 -0.408810D-01 -0.257606D-02 0.209940D-01 -0.302478D+00 + 30 -0.258580D-02 -0.671157D-02 -0.821303D-03 0.906266D-03 -0.221600D-01 + 31 -0.332018D-01 -0.538715D-02 -0.470975D-03 0.788443D-02 0.497858D-01 + 32 0.565235D-02 0.732946D-03 0.622789D-04 0.406059D-01 -0.222701D-01 + 33 -0.215200D-04 -0.392736D-03 0.245577D-02 0.435582D-02 -0.875222D-03 + 21 22 23 24 25 + 21 0.585177D+00 + 22 -0.836272D-01 0.901372D-01 + 23 0.756467D-01 -0.512145D-01 0.106194D+00 + 24 -0.234201D+00 0.947416D-01 -0.896107D-01 0.241137D+00 + 25 0.107784D+00 0.730536D-02 -0.347223D-02 -0.135002D-01 0.112383D+00 + 26 -0.352259D-01 -0.717074D-02 0.368641D-02 0.755529D-02 -0.358457D-01 + 27 -0.238683D+00 0.147564D-01 -0.299691D-02 -0.179297D-01 -0.119756D+00 + 28 0.672735D-03 0.240571D-02 0.235196D-01 0.182532D-02 0.252939D-02 + 29 -0.203186D-01 0.177037D-02 -0.320163D-01 0.280786D-02 0.107243D-02 + 30 -0.636084D-01 0.343999D-04 0.234674D-01 0.148155D-01 -0.887525D-03 + 31 0.915156D-02 -0.465304D-02 -0.297962D-02 0.214091D-02 -0.556760D-02 + 32 -0.171255D-02 0.157868D-02 -0.390166D-02 -0.831842D-03 0.140545D-02 + 33 -0.373555D-02 -0.116058D-02 0.337538D-02 -0.761555D-03 0.148004D-02 + 26 27 28 29 30 + 26 0.735304D-01 + 27 0.513155D-01 0.248774D+00 + 28 0.271735D-01 0.284392D-02 0.538227D+00 + 29 -0.248754D-01 -0.108552D-01 -0.860650D-01 0.451533D+00 + 30 -0.290838D-01 0.765549D-02 0.189428D-03 0.395259D-01 0.342459D-01 + 31 -0.240488D-02 -0.381900D-02 -0.403554D+00 0.550826D-01 -0.129272D-02 + 32 -0.365836D-02 0.550381D-03 0.448607D-01 -0.457951D-01 -0.440204D-02 + 33 -0.426791D-02 -0.149200D-02 -0.140289D-02 -0.451062D-02 0.514493D-02 + 31 32 33 + 31 0.416354D+00 + 32 -0.832299D-01 0.765755D-01 + 33 -0.123993D-02 0.645564D-02 -0.582239D-03 + Leave Link 716 at Thu Aug 8 19:23:45 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 12 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000038489 + Cycle 3 NS= 96 Truncation Error = 0.000000110 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000001015 at pt 33 + Maximum DWI gradient std dev = 0.002510126 at pt 35 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.323553 + Old End Point Energy = -210.323553 + Corrected End Point Energy = -210.323552 + Predictor End-Start Dist. = 0.077076 + Old End-Start Dist. = 0.077076 + New End-Start Dist. = 0.077019 + New End-Old End Dist. = 0.000258 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 12 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.392328 -0.495742 0.036428 + 2 1 1.534048 -1.007810 0.986296 + 3 1 1.748442 -1.003642 -0.859997 + 4 7 1.191218 0.789491 0.073078 + 5 1 1.288664 1.214797 -0.848619 + 6 1 -0.331409 1.024030 0.193040 + 7 6 -1.321461 0.543876 0.039130 + 8 1 -1.747950 1.014452 -0.849379 + 9 1 -1.838251 0.820470 0.961145 + 10 8 -1.126578 -0.795614 -0.088558 + 11 1 -0.168934 -0.977904 -0.092031 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07702 + NET REACTION COORDINATE UP TO THIS POINT = 0.91254 + # OF POINTS ALONG THE PATH = 12 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 13 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 19:23:45 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.396561 -0.491896 0.036646 + 2 1 0 1.525032 -1.009553 0.985480 + 3 1 0 1.739420 -1.006526 -0.861508 + 4 7 0 1.194808 0.786964 0.073254 + 5 1 0 1.285369 1.210927 -0.849714 + 6 1 0 -0.345976 1.033252 0.193624 + 7 6 0 -1.322403 0.546113 0.039572 + 8 1 0 -1.756851 1.010153 -0.848544 + 9 1 0 -1.849969 0.815241 0.957640 + 10 8 0 -1.128219 -0.797136 -0.088774 + 11 1 0 -0.175446 -0.982273 -0.093396 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088466 0.000000 + 3 H 1.090448 1.859391 0.000000 + 4 N 1.295194 2.041734 2.094514 0.000000 + 5 H 1.922916 2.890658 2.263493 1.019713 0.000000 + 6 H 2.321024 2.881103 3.102076 1.564980 1.944584 + 7 C 2.910367 3.379752 3.549281 2.528931 2.834304 + 8 H 3.603293 4.267741 4.036221 3.100293 3.048838 + 9 H 3.618949 3.836832 4.417222 3.170742 3.640527 + 10 O 2.546255 2.870345 2.977300 2.816394 3.230596 + 11 H 1.651843 2.014036 2.063322 2.244007 2.741555 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.102018 0.000000 + 8 H 1.754200 1.092167 0.000000 + 9 H 1.700954 1.092523 1.819056 0.000000 + 10 O 2.010465 1.363268 2.058816 2.053209 0.000000 + 11 H 2.042989 1.915504 2.653461 2.672034 0.970605 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.8399494 4.8920920 3.8533548 + Leave Link 202 at Thu Aug 8 19:23:45 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 130.2792222617 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038124183 Hartrees. + Nuclear repulsion after empirical dispersion term = 130.2754098434 Hartrees. + Leave Link 301 at Thu Aug 8 19:23:45 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.15D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 19:23:45 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 19:23:45 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001733 -0.000362 -0.000187 + Rot= 1.000000 0.000038 0.000019 -0.000047 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.399008644264 + Leave Link 401 at Thu Aug 8 19:23:47 2024, MaxMem= 939524096 cpu: 17.4 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.325511306945 + DIIS: error= 6.30D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.325511306945 IErMin= 1 ErrMin= 6.30D-04 + ErrMax= 6.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-04 BMatP= 2.58D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.30D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.601 Goal= None Shift= 0.000 + RMSDP=8.28D-05 MaxDP=3.44D-03 OVMax= 5.05D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 8.27D-05 CP: 1.00D+00 + E= -210.325727271928 Delta-E= -0.000215964982 Rises=F Damp=F + DIIS: error= 1.80D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.325727271928 IErMin= 2 ErrMin= 1.80D-04 + ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 2.58D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 + Coeff-Com: -0.147D-01 0.101D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.147D-01 0.101D+01 + Gap= 0.369 Goal= None Shift= 0.000 + RMSDP=2.11D-05 MaxDP=6.93D-04 DE=-2.16D-04 OVMax= 2.02D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.74D-05 CP: 9.99D-01 1.14D+00 + E= -210.325742473978 Delta-E= -0.000015202050 Rises=F Damp=F + DIIS: error= 1.33D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.325742473978 IErMin= 3 ErrMin= 1.33D-04 + ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-06 BMatP= 1.02D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 + Coeff-Com: -0.290D-01 0.386D+00 0.643D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.290D-01 0.385D+00 0.644D+00 + Gap= 0.370 Goal= None Shift= 0.000 + RMSDP=7.59D-06 MaxDP=4.63D-04 DE=-1.52D-05 OVMax= 1.12D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 7.07D-06 CP: 9.99D-01 1.17D+00 9.89D-01 + E= -210.325747025679 Delta-E= -0.000004551701 Rises=F Damp=F + DIIS: error= 4.53D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.325747025679 IErMin= 4 ErrMin= 4.53D-05 + ErrMax= 4.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 4.64D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.861D-02-0.458D-01 0.298D+00 0.756D+00 + Coeff: -0.861D-02-0.458D-01 0.298D+00 0.756D+00 + Gap= 0.370 Goal= None Shift= 0.000 + RMSDP=4.11D-06 MaxDP=1.60D-04 DE=-4.55D-06 OVMax= 4.82D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.33D-06 CP: 9.99D-01 1.19D+00 1.17D+00 1.05D+00 + E= -210.325748360769 Delta-E= -0.000001335090 Rises=F Damp=F + DIIS: error= 1.42D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.325748360769 IErMin= 5 ErrMin= 1.42D-05 + ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-08 BMatP= 1.10D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.141D-02-0.733D-01 0.207D-01 0.188D+00 0.863D+00 + Coeff: 0.141D-02-0.733D-01 0.207D-01 0.188D+00 0.863D+00 + Gap= 0.370 Goal= None Shift= 0.000 + RMSDP=1.89D-06 MaxDP=5.12D-05 DE=-1.34D-06 OVMax= 2.14D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 9.76D-07 CP: 9.99D-01 1.19D+00 1.24D+00 1.18D+00 1.18D+00 + E= -210.325748505484 Delta-E= -0.000000144716 Rises=F Damp=F + DIIS: error= 1.01D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.325748505484 IErMin= 6 ErrMin= 1.01D-05 + ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-08 BMatP= 7.25D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.205D-02-0.286D-01-0.294D-01-0.327D-01 0.430D+00 0.658D+00 + Coeff: 0.205D-02-0.286D-01-0.294D-01-0.327D-01 0.430D+00 0.658D+00 + Gap= 0.370 Goal= None Shift= 0.000 + RMSDP=7.01D-07 MaxDP=4.14D-05 DE=-1.45D-07 OVMax= 7.78D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.30D-07 CP: 9.99D-01 1.20D+00 1.26D+00 1.21D+00 1.36D+00 + CP: 1.02D+00 + E= -210.325748533608 Delta-E= -0.000000028123 Rises=F Damp=F + DIIS: error= 1.53D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.325748533608 IErMin= 7 ErrMin= 1.53D-06 + ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 2.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.310D-03 0.997D-03-0.699D-02-0.327D-01 0.132D-01 0.177D+00 + Coeff-Com: 0.848D+00 + Coeff: 0.310D-03 0.997D-03-0.699D-02-0.327D-01 0.132D-01 0.177D+00 + Coeff: 0.848D+00 + Gap= 0.370 Goal= None Shift= 0.000 + RMSDP=2.54D-07 MaxDP=8.90D-06 DE=-2.81D-08 OVMax= 3.40D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.19D-07 CP: 9.99D-01 1.20D+00 1.27D+00 1.22D+00 1.43D+00 + CP: 1.15D+00 1.14D+00 + E= -210.325748536170 Delta-E= -0.000000002562 Rises=F Damp=F + DIIS: error= 6.20D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.325748536170 IErMin= 8 ErrMin= 6.20D-07 + ErrMax= 6.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 1.35D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.276D-03 0.590D-02 0.275D-02-0.889D-02-0.731D-01-0.528D-01 + Coeff-Com: 0.299D+00 0.827D+00 + Coeff: -0.276D-03 0.590D-02 0.275D-02-0.889D-02-0.731D-01-0.528D-01 + Coeff: 0.299D+00 0.827D+00 + Gap= 0.370 Goal= None Shift= 0.000 + RMSDP=1.22D-07 MaxDP=5.46D-06 DE=-2.56D-09 OVMax= 1.62D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 4.90D-08 CP: 9.99D-01 1.20D+00 1.27D+00 1.22D+00 1.45D+00 + CP: 1.21D+00 1.30D+00 1.20D+00 + E= -210.325748536716 Delta-E= -0.000000000547 Rises=F Damp=F + DIIS: error= 2.31D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.325748536716 IErMin= 9 ErrMin= 2.31D-07 + ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 2.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.541D-05-0.534D-03 0.807D-03 0.395D-02 0.552D-02-0.164D-01 + Coeff-Com: -0.886D-01-0.852D-01 0.118D+01 + Coeff: -0.541D-05-0.534D-03 0.807D-03 0.395D-02 0.552D-02-0.164D-01 + Coeff: -0.886D-01-0.852D-01 0.118D+01 + Gap= 0.370 Goal= None Shift= 0.000 + RMSDP=4.14D-08 MaxDP=1.65D-06 DE=-5.47D-10 OVMax= 7.04D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 2.04D-08 CP: 9.99D-01 1.20D+00 1.27D+00 1.23D+00 1.46D+00 + CP: 1.22D+00 1.35D+00 1.38D+00 1.42D+00 + E= -210.325748536788 Delta-E= -0.000000000072 Rises=F Damp=F + DIIS: error= 9.62D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.325748536788 IErMin=10 ErrMin= 9.62D-08 + ErrMax= 9.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-12 BMatP= 1.38D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.300D-04-0.938D-03-0.123D-03 0.224D-02 0.108D-01 0.164D-02 + Coeff-Com: -0.687D-01-0.149D+00 0.395D+00 0.810D+00 + Coeff: 0.300D-04-0.938D-03-0.123D-03 0.224D-02 0.108D-01 0.164D-02 + Coeff: -0.687D-01-0.149D+00 0.395D+00 0.810D+00 + Gap= 0.370 Goal= None Shift= 0.000 + RMSDP=1.42D-08 MaxDP=4.92D-07 DE=-7.20D-11 OVMax= 2.16D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 7.10D-09 CP: 9.99D-01 1.20D+00 1.27D+00 1.23D+00 1.46D+00 + CP: 1.22D+00 1.36D+00 1.43D+00 1.57D+00 1.25D+00 + E= -210.325748536802 Delta-E= -0.000000000013 Rises=F Damp=F + DIIS: error= 3.45D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.325748536802 IErMin=11 ErrMin= 3.45D-08 + ErrMax= 3.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-13 BMatP= 3.55D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.693D-05-0.824D-04-0.131D-03-0.159D-03 0.819D-03 0.355D-02 + Coeff-Com: 0.253D-02-0.129D-01-0.105D+00 0.110D+00 0.100D+01 + Coeff: 0.693D-05-0.824D-04-0.131D-03-0.159D-03 0.819D-03 0.355D-02 + Coeff: 0.253D-02-0.129D-01-0.105D+00 0.110D+00 0.100D+01 + Gap= 0.370 Goal= None Shift= 0.000 + RMSDP=5.79D-09 MaxDP=1.92D-07 DE=-1.32D-11 OVMax= 7.50D-07 + + SCF Done: E(RwB97XD) = -210.325748537 A.U. after 11 cycles + NFock= 11 Conv=0.58D-08 -V/T= 2.0031 + KE= 2.096807802276D+02 PE=-7.525778908826D+02 EE= 2.022959522747D+02 + Leave Link 502 at Thu Aug 8 19:24:42 2024, MaxMem= 939524096 cpu: 529.5 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.20260867D+02 + + Leave Link 801 at Thu Aug 8 19:24:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 19:24:43 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 19:24:43 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 19:25:34 2024, MaxMem= 939524096 cpu: 511.6 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.46D-02 1.04D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.26D-02 5.10D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 7.17D-04 3.80D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 7.93D-06 4.43D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 6.44D-08 3.97D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 4.97D-10 3.03D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.81D-12 2.22D-07. + 6 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.88D-14 2.66D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 8.22D-16 3.12D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.89D-15 + Solved reduced A of dimension 217 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 19:29:09 2024, MaxMem= 939524096 cpu: 2123.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 19:29:10 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 19:29:10 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 19:31:36 2024, MaxMem= 939524096 cpu: 1457.0 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.70076116D-01 8.20918189D-02-4.17875079D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.035216161 0.029826878 0.001871845 + 2 1 -0.006014360 -0.001149069 -0.000591111 + 3 1 -0.006163714 -0.001940212 -0.000985934 + 4 7 0.034953555 -0.022561741 0.001505699 + 5 1 -0.002138581 -0.002561486 -0.000713285 + 6 1 -0.008884812 0.006656406 0.000632999 + 7 6 -0.009974104 0.017704682 0.003479401 + 8 1 -0.006110402 -0.002966210 0.000549357 + 9 1 -0.008083037 -0.003628690 -0.002440235 + 10 8 -0.018808005 -0.016325815 -0.002356951 + 11 1 -0.003992701 -0.003054743 -0.000951786 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.035216161 RMS 0.012661303 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.213664D+00 + 2 -0.162733D+00 0.741867D+00 + 3 -0.541239D-01 -0.250992D-01 0.641106D+00 + 4 -0.421211D-01 0.261229D-01 -0.261919D-01 0.348587D-01 + 5 0.185286D-01 -0.100312D+00 0.966785D-01 -0.227353D-01 0.124098D+00 + 6 -0.194902D-01 0.104585D+00 -0.275307D+00 0.250241D-01 -0.118545D+00 + 7 -0.683251D-01 0.461778D-01 0.741169D-01 0.585694D-02 -0.527272D-03 + 8 0.402064D-01 -0.100886D+00 -0.862133D-01 -0.355112D-02 0.808011D-02 + 9 0.676922D-01 -0.914693D-01 -0.249662D+00 0.872449D-02 -0.118219D-01 + 10 -0.819599D-01 0.546564D-01 0.113767D-01 -0.341322D-02 0.210730D-02 + 11 0.976798D-01 -0.505696D+00 -0.293928D-01 -0.289129D-02 -0.268878D-01 + 12 0.530623D-02 0.291322D-01 -0.120013D+00 -0.459087D-02 0.319990D-01 + 13 0.223233D-02 0.661351D-02 -0.255316D-02 0.146804D-01 0.494827D-02 + 14 -0.543702D-03 -0.269517D-01 0.457598D-01 0.223600D-02 -0.498631D-02 + 15 0.231196D-02 -0.132814D-01 -0.281476D-02 0.103656D-02 0.197994D-02 + 16 0.895225D-02 0.420864D-01 -0.503198D-04 -0.401089D-02 -0.134531D-02 + 17 0.703233D-02 0.990840D-03 -0.209145D-02 -0.116822D-02 -0.497646D-03 + 18 0.455413D-03 0.161478D-03 0.568039D-03 -0.306064D-03 0.223643D-03 + 19 -0.162228D-01 -0.145512D-01 -0.300002D-03 0.714127D-03 0.265890D-04 + 20 -0.167427D-01 -0.354604D-01 -0.187084D-02 0.624872D-02 0.107892D-02 + 21 -0.269485D-02 -0.895219D-02 0.208377D-02 0.436154D-03 0.444362D-03 + 22 0.227997D-02 0.438379D-02 -0.494866D-03 -0.133672D-02 -0.306668D-03 + 23 0.100353D-03 0.120438D-02 0.350897D-03 -0.345147D-03 -0.448301D-04 + 24 -0.261908D-04 -0.399946D-03 -0.878705D-04 0.166239D-03 -0.115174D-03 + 25 0.228580D-02 0.505036D-02 0.100156D-02 -0.709980D-03 -0.858322D-04 + 26 -0.348397D-04 0.150057D-02 -0.282515D-03 -0.163953D-03 -0.699503D-04 + 27 0.453564D-03 0.208071D-02 0.788649D-04 -0.262852D-03 -0.693512D-04 + 28 -0.433045D-01 -0.411214D-01 -0.414143D-02 0.510897D-02 0.136598D-02 + 29 0.280648D-01 0.235105D-01 0.269810D-02 -0.564794D-02 -0.717639D-03 + 30 0.235385D-02 0.347397D-02 -0.362657D-02 -0.119736D-02 -0.563311D-03 + 31 0.225192D-01 0.333144D-01 0.136052D-02 -0.962722D-02 -0.197630D-02 + 32 -0.115583D-01 0.232819D-03 -0.537233D-03 0.189544D-02 0.259325D-03 + 33 -0.223805D-02 -0.231795D-03 0.767545D-02 -0.283854D-02 -0.210948D-03 + 6 7 8 9 10 + 6 0.279821D+00 + 7 -0.363486D-02 0.545258D-01 + 8 0.106748D-01 -0.491382D-01 0.117484D+00 + 9 -0.148254D-01 -0.768036D-01 0.106368D+00 0.253730D+00 + 10 -0.210438D-02 0.214172D-01 0.178160D-01 0.500687D-02 0.151220D+00 + 11 0.461438D-02 0.288947D-02 -0.268965D-01 -0.352530D-02 -0.497027D-01 + 12 0.100794D-01 0.369242D-02 -0.302456D-01 0.753432D-02 -0.406961D-01 + 13 -0.778467D-04 -0.107843D-01 -0.237208D-02 -0.277985D-02 -0.423575D-01 + 14 -0.172303D-02 -0.184938D-02 0.202384D-02 -0.151655D-03 -0.813007D-02 + 15 0.206296D-02 -0.109584D-02 -0.109693D-02 0.379867D-02 0.325878D-01 + 16 0.681014D-03 -0.150444D-02 -0.307117D-02 -0.194962D-02 0.680872D-02 + 17 0.976486D-04 0.854469D-03 -0.733087D-03 0.176314D-03 0.346421D-02 + 18 -0.100772D-03 0.418498D-03 -0.598102D-03 -0.133132D-03 0.192884D-02 + 19 -0.934247D-04 0.152737D-02 0.773715D-03 0.310880D-03 -0.501699D-01 + 20 0.431134D-03 0.197769D-02 0.145768D-02 0.664688D-03 -0.346436D-01 + 21 -0.343263D-03 0.147539D-02 0.636268D-03 0.470885D-03 -0.142138D-01 + 22 0.120141D-03 0.353269D-03 0.737262D-04 -0.344309D-04 0.150852D-02 + 23 -0.231424D-03 0.662580D-04 -0.262523D-04 0.621197D-04 0.712239D-03 + 24 -0.969036D-05 0.106830D-03 0.253013D-04 0.279488D-05 -0.951814D-03 + 25 0.143628D-03 -0.368098D-03 -0.332502D-03 -0.340626D-03 0.393426D-02 + 26 -0.423251D-04 -0.125043D-03 -0.117313D-03 0.112592D-03 0.142049D-02 + 27 0.265557D-04 -0.308818D-03 -0.282824D-04 -0.839539D-04 0.285595D-02 + 28 0.540078D-03 0.331958D-02 0.153934D-02 0.567419D-03 -0.199681D-01 + 29 -0.869896D-03 -0.145009D-02 -0.383937D-03 0.350735D-03 0.144578D-01 + 30 0.136547D-02 -0.292015D-03 0.358561D-03 0.115670D-02 0.331538D-02 + 31 -0.110830D-02 -0.601828D-02 -0.194419D-02 -0.393684D-03 0.129796D-01 + 32 0.100806D-02 0.112431D-02 -0.283311D-05 -0.766142D-03 -0.215806D-02 + 33 -0.276933D-02 0.232517D-02 0.119436D-03 -0.198893D-02 0.894547D-03 + 11 12 13 14 15 + 11 0.663293D+00 + 12 -0.136182D+00 0.460580D+00 + 13 -0.169937D-01 0.327629D-01 0.397764D-01 + 14 -0.940630D-01 0.106921D+00 0.967444D-02 0.124084D+00 + 15 0.163475D+00 -0.358706D+00 -0.330710D-01 -0.150749D+00 0.355761D+00 + 16 -0.256712D-01 0.726132D-02 -0.375423D-02 -0.126601D-02 -0.129123D-02 + 17 -0.668207D-02 0.899414D-03 -0.212919D-02 0.972841D-03 0.461701D-03 + 18 0.107529D-02 -0.143274D-02 0.645478D-02 -0.104688D-02 -0.167867D-02 + 19 0.237244D-01 -0.304805D-03 0.140748D-02 0.262028D-03 0.148352D-02 + 20 0.256369D-01 0.182945D-02 -0.419133D-03 0.795611D-03 0.929446D-03 + 21 0.438281D-02 0.288045D-03 0.122867D-02 0.121926D-02 0.214107D-02 + 22 -0.376913D-02 -0.672737D-03 -0.408143D-03 0.205279D-03 0.231930D-03 + 23 -0.819709D-03 -0.137976D-03 0.171728D-05 0.165138D-03 0.166057D-03 + 24 0.212054D-03 0.540528D-03 -0.323759D-03 0.363236D-04 0.140908D-03 + 25 -0.335878D-02 -0.915646D-03 0.179284D-03 -0.193326D-03 -0.753779D-03 + 26 -0.647171D-03 -0.467749D-04 0.231199D-03 -0.817195D-04 -0.238839D-03 + 27 -0.144343D-02 0.307424D-03 -0.527498D-03 -0.968038D-04 -0.622031D-04 + 28 0.169564D-01 0.132077D-02 -0.811217D-03 0.634163D-03 -0.408933D-03 + 29 -0.262679D-01 -0.407993D-02 0.100903D-04 -0.146937D-02 -0.193967D-02 + 30 -0.331359D-02 0.401552D-02 -0.882430D-03 -0.620641D-03 -0.414746D-03 + 31 -0.388632D-01 -0.316347D-02 -0.160472D-03 -0.102942D-02 -0.103096D-02 + 32 -0.969532D-03 -0.895139D-04 0.434866D-03 -0.489745D-03 0.294245D-03 + 33 0.975941D-04 -0.319266D-02 -0.230731D-03 0.451453D-03 -0.228061D-03 + 16 17 18 19 20 + 16 0.233604D+00 + 17 0.867117D-01 0.119357D+00 + 18 0.201455D-01 0.156220D-01 0.529498D-01 + 19 -0.198205D+00 -0.757944D-01 -0.285455D-01 0.549260D+00 + 20 -0.639806D-01 -0.839781D-01 -0.130757D-01 -0.529588D-01 0.541937D+00 + 21 -0.203497D-01 -0.980591D-02 -0.495729D-01 0.722788D-03 -0.657600D-02 + 22 -0.118448D-01 0.992832D-02 -0.241809D-01 -0.882372D-01 0.438672D-01 + 23 -0.381254D-02 0.639746D-02 -0.104170D-01 0.368751D-01 -0.795463D-01 + 24 -0.253342D-04 0.109937D-02 -0.367764D-02 -0.856169D-01 0.779348D-01 + 25 -0.197828D-01 0.279928D-02 0.260624D-01 -0.105654D+00 0.316743D-01 + 26 -0.684642D-02 0.349221D-02 0.105645D-01 0.226070D-01 -0.521512D-01 + 27 -0.231244D-02 0.556885D-03 0.160881D-02 0.107436D+00 -0.375502D-01 + 28 0.198419D-01 -0.262692D-01 -0.191861D-02 -0.100940D+00 0.391291D-01 + 29 -0.279369D-01 -0.404054D-01 -0.257612D-02 0.179498D-01 -0.298087D+00 + 30 -0.213691D-02 -0.669050D-02 -0.919413D-03 0.524141D-03 -0.218165D-01 + 31 -0.301054D-01 -0.542927D-02 -0.514254D-03 0.651991D-02 0.458480D-01 + 32 0.513215D-02 0.108634D-02 0.669028D-04 0.410858D-01 -0.216835D-01 + 33 0.277568D-04 -0.325423D-03 0.238858D-02 0.438383D-02 -0.900329D-03 + 21 22 23 24 25 + 21 0.581987D+00 + 22 -0.848934D-01 0.922289D-01 + 23 0.743186D-01 -0.509880D-01 0.104960D+00 + 24 -0.233490D+00 0.962337D-01 -0.881022D-01 0.240827D+00 + 25 0.108868D+00 0.759288D-02 -0.338908D-02 -0.135867D-01 0.115462D+00 + 26 -0.337429D-01 -0.714483D-02 0.356639D-02 0.740617D-02 -0.350766D-01 + 27 -0.236707D+00 0.149749D-01 -0.279872D-02 -0.181983D-01 -0.121335D+00 + 28 0.890906D-03 0.213928D-02 0.236095D-01 0.192044D-02 0.216979D-02 + 29 -0.202955D-01 0.221035D-02 -0.318978D-01 0.275176D-02 0.155637D-02 + 30 -0.628439D-01 -0.116566D-03 0.233738D-01 0.147078D-01 -0.646707D-03 + 31 0.853009D-02 -0.427594D-02 -0.283048D-02 0.210362D-02 -0.510924D-02 + 32 -0.162880D-02 0.153996D-02 -0.395833D-02 -0.848451D-03 0.135584D-02 + 33 -0.401439D-02 -0.116776D-02 0.341576D-02 -0.755937D-03 0.150305D-02 + 26 27 28 29 30 + 26 0.729612D-01 + 27 0.494882D-01 0.246967D+00 + 28 0.273639D-01 0.273233D-02 0.552900D+00 + 29 -0.247196D-01 -0.106924D-01 -0.922319D-01 0.447031D+00 + 30 -0.288976D-01 0.754517D-02 -0.539785D-03 0.392857D-01 0.324736D-01 + 31 -0.223100D-02 -0.370589D-02 -0.420456D+00 0.630176D-01 -0.381594D-03 + 32 -0.373336D-02 0.553368D-03 0.490241D-01 -0.465933D-01 -0.458999D-02 + 33 -0.432058D-02 -0.148271D-02 -0.963187D-03 -0.463273D-02 0.654033D-02 + 31 32 33 + 31 0.433734D+00 + 32 -0.878762D-01 0.758521D-01 + 33 -0.169608D-02 0.653756D-02 -0.217235D-02 + Leave Link 716 at Thu Aug 8 19:31:36 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 13 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000027893 + Cycle 3 NS= 96 Truncation Error = 0.000000097 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000546 at pt 33 + Maximum DWI gradient std dev = 0.001767437 at pt 35 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.325749 + Old End Point Energy = -210.325749 + Corrected End Point Energy = -210.325748 + Predictor End-Start Dist. = 0.077090 + Old End-Start Dist. = 0.077090 + New End-Start Dist. = 0.077052 + New End-Old End Dist. = 0.000179 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 13 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.396563 -0.491902 0.036646 + 2 1 1.525033 -1.009545 0.985468 + 3 1 1.739413 -1.006518 -0.861497 + 4 7 1.194808 0.786967 0.073253 + 5 1 1.285367 1.210925 -0.849708 + 6 1 -0.345923 1.033291 0.193634 + 7 6 -1.322410 0.546111 0.039571 + 8 1 -1.756848 1.010148 -0.848538 + 9 1 -1.849962 0.815238 0.957630 + 10 8 -1.128222 -0.797134 -0.088774 + 11 1 -0.175401 -0.982288 -0.093397 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07705 + NET REACTION COORDINATE UP TO THIS POINT = 0.98959 + # OF POINTS ALONG THE PATH = 13 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 14 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 19:31:36 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.401069 -0.488338 0.036894 + 2 1 0 1.516325 -1.011234 0.984611 + 3 1 0 1.730268 -1.009411 -0.862972 + 4 7 0 1.198663 0.784695 0.073400 + 5 1 0 1.282367 1.207245 -0.850768 + 6 1 0 -0.358217 1.043405 0.194841 + 7 6 0 -1.323904 0.548281 0.039998 + 8 1 0 -1.766003 1.005707 -0.847789 + 9 1 0 -1.862159 0.809762 0.953984 + 10 8 0 -1.130064 -0.798653 -0.088997 + 11 1 0 -0.181087 -0.986832 -0.094845 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088518 0.000000 + 3 H 1.090710 1.859929 0.000000 + 4 N 1.289540 2.038768 2.092418 0.000000 + 5 H 1.917559 2.888771 2.261488 1.019628 0.000000 + 6 H 2.338006 2.891226 3.113646 1.582894 1.952346 + 7 C 2.915488 3.375097 3.545381 2.533841 2.832021 + 8 H 3.611811 4.266077 4.035448 3.112343 3.055026 + 9 H 3.629708 3.838114 4.417721 3.185073 3.647350 + 10 O 2.553190 2.863774 2.970683 2.820698 3.228582 + 11 H 1.664052 2.011722 2.060050 2.251738 2.743554 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.096210 0.000000 + 8 H 1.752244 1.092179 0.000000 + 9 H 1.700803 1.092457 1.814945 0.000000 + 10 O 2.017298 1.366911 2.058130 2.052017 0.000000 + 11 H 2.058435 1.918537 2.655013 2.674658 0.967473 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.8469447 4.8724802 3.8414513 + Leave Link 202 at Thu Aug 8 19:31:36 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 130.1993734459 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038173873 Hartrees. + Nuclear repulsion after empirical dispersion term = 130.1955560586 Hartrees. + Leave Link 301 at Thu Aug 8 19:31:36 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.15D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 19:31:37 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 19:31:37 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001655 -0.000347 -0.000178 + Rot= 1.000000 0.000032 0.000018 -0.000046 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.400343591110 + Leave Link 401 at Thu Aug 8 19:31:39 2024, MaxMem= 939524096 cpu: 17.0 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.327577804730 + DIIS: error= 6.33D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.327577804730 IErMin= 1 ErrMin= 6.33D-04 + ErrMax= 6.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-04 BMatP= 2.27D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.33D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.601 Goal= None Shift= 0.000 + RMSDP=7.55D-05 MaxDP=3.14D-03 OVMax= 4.77D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 7.54D-05 CP: 9.99D-01 + E= -210.327754834511 Delta-E= -0.000177029780 Rises=F Damp=F + DIIS: error= 1.38D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.327754834511 IErMin= 2 ErrMin= 1.38D-04 + ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-06 BMatP= 2.27D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 + Coeff-Com: -0.183D-01 0.102D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.183D-01 0.102D+01 + Gap= 0.372 Goal= None Shift= 0.000 + RMSDP=1.91D-05 MaxDP=6.12D-04 DE=-1.77D-04 OVMax= 1.93D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.53D-05 CP: 9.99D-01 1.15D+00 + E= -210.327766208519 Delta-E= -0.000011374008 Rises=F Damp=F + DIIS: error= 1.30D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.327766208519 IErMin= 3 ErrMin= 1.30D-04 + ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-06 BMatP= 7.98D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 + Coeff-Com: -0.297D-01 0.415D+00 0.615D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.296D-01 0.415D+00 0.615D+00 + Gap= 0.372 Goal= None Shift= 0.000 + RMSDP=6.62D-06 MaxDP=4.16D-04 DE=-1.14D-05 OVMax= 1.10D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 6.18D-06 CP: 9.99D-01 1.18D+00 9.62D-01 + E= -210.327770177976 Delta-E= -0.000003969457 Rises=F Damp=F + DIIS: error= 4.24D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.327770177976 IErMin= 4 ErrMin= 4.24D-05 + ErrMax= 4.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-07 BMatP= 4.26D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.783D-02-0.450D-01 0.282D+00 0.771D+00 + Coeff: -0.783D-02-0.450D-01 0.282D+00 0.771D+00 + Gap= 0.372 Goal= None Shift= 0.000 + RMSDP=3.65D-06 MaxDP=1.44D-04 DE=-3.97D-06 OVMax= 4.56D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.99D-06 CP: 9.99D-01 1.20D+00 1.14D+00 1.04D+00 + E= -210.327771236018 Delta-E= -0.000001058042 Rises=F Damp=F + DIIS: error= 1.17D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.327771236018 IErMin= 5 ErrMin= 1.17D-05 + ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-08 BMatP= 8.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.169D-02-0.723D-01 0.174D-01 0.179D+00 0.874D+00 + Coeff: 0.169D-02-0.723D-01 0.174D-01 0.179D+00 0.874D+00 + Gap= 0.372 Goal= None Shift= 0.000 + RMSDP=1.60D-06 MaxDP=4.83D-05 DE=-1.06D-06 OVMax= 1.60D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 8.19D-07 CP: 9.99D-01 1.20D+00 1.21D+00 1.16D+00 1.19D+00 + E= -210.327771339827 Delta-E= -0.000000103809 Rises=F Damp=F + DIIS: error= 7.90D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.327771339827 IErMin= 6 ErrMin= 7.90D-06 + ErrMax= 7.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 5.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.190D-02-0.278D-01-0.259D-01-0.315D-01 0.427D+00 0.656D+00 + Coeff: 0.190D-02-0.278D-01-0.259D-01-0.315D-01 0.427D+00 0.656D+00 + Gap= 0.372 Goal= None Shift= 0.000 + RMSDP=5.56D-07 MaxDP=3.61D-05 DE=-1.04D-07 OVMax= 6.14D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.71D-07 CP: 9.99D-01 1.20D+00 1.23D+00 1.19D+00 1.36D+00 + CP: 1.02D+00 + E= -210.327771358294 Delta-E= -0.000000018467 Rises=F Damp=F + DIIS: error= 1.13D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.327771358294 IErMin= 7 ErrMin= 1.13D-06 + ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-10 BMatP= 1.68D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.161D-03 0.245D-02-0.549D-02-0.315D-01-0.783D-02 0.151D+00 + Coeff-Com: 0.891D+00 + Coeff: 0.161D-03 0.245D-02-0.549D-02-0.315D-01-0.783D-02 0.151D+00 + Coeff: 0.891D+00 + Gap= 0.372 Goal= None Shift= 0.000 + RMSDP=2.19D-07 MaxDP=7.38D-06 DE=-1.85D-08 OVMax= 2.40D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.01D-07 CP: 9.99D-01 1.20D+00 1.23D+00 1.20D+00 1.43D+00 + CP: 1.14D+00 1.17D+00 + E= -210.327771359972 Delta-E= -0.000000001678 Rises=F Damp=F + DIIS: error= 5.28D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.327771359972 IErMin= 8 ErrMin= 5.28D-07 + ErrMax= 5.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 8.57D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.238D-03 0.535D-02 0.222D-02-0.791D-02-0.668D-01-0.464D-01 + Coeff-Com: 0.305D+00 0.809D+00 + Coeff: -0.238D-03 0.535D-02 0.222D-02-0.791D-02-0.668D-01-0.464D-01 + Coeff: 0.305D+00 0.809D+00 + Gap= 0.372 Goal= None Shift= 0.000 + RMSDP=8.64D-08 MaxDP=4.19D-06 DE=-1.68D-09 OVMax= 1.03D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 3.73D-08 CP: 9.99D-01 1.20D+00 1.24D+00 1.20D+00 1.45D+00 + CP: 1.20D+00 1.32D+00 1.15D+00 + E= -210.327771360269 Delta-E= -0.000000000297 Rises=F Damp=F + DIIS: error= 1.73D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.327771360269 IErMin= 9 ErrMin= 1.73D-07 + ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-12 BMatP= 1.39D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.357D-04-0.136D-02 0.318D-03 0.433D-02 0.164D-01-0.714D-02 + Coeff-Com: -0.138D+00-0.195D+00 0.132D+01 + Coeff: 0.357D-04-0.136D-02 0.318D-03 0.433D-02 0.164D-01-0.714D-02 + Coeff: -0.138D+00-0.195D+00 0.132D+01 + Gap= 0.372 Goal= None Shift= 0.000 + RMSDP=3.46D-08 MaxDP=1.32D-06 DE=-2.97D-10 OVMax= 5.24D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.51D-08 CP: 9.99D-01 1.20D+00 1.24D+00 1.20D+00 1.45D+00 + CP: 1.20D+00 1.36D+00 1.32D+00 1.50D+00 + E= -210.327771360314 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 5.32D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.327771360314 IErMin=10 ErrMin= 5.32D-08 + ErrMax= 5.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-13 BMatP= 7.07D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.203D-04-0.571D-03-0.169D-03 0.100D-02 0.666D-02 0.307D-02 + Coeff-Com: -0.432D-01-0.938D-01 0.176D+00 0.951D+00 + Coeff: 0.203D-04-0.571D-03-0.169D-03 0.100D-02 0.666D-02 0.307D-02 + Coeff: -0.432D-01-0.938D-01 0.176D+00 0.951D+00 + Gap= 0.372 Goal= None Shift= 0.000 + RMSDP=8.72D-09 MaxDP=3.02D-07 DE=-4.47D-11 OVMax= 1.25D-06 + + SCF Done: E(RwB97XD) = -210.327771360 A.U. after 10 cycles + NFock= 10 Conv=0.87D-08 -V/T= 2.0030 + KE= 2.096961605368D+02 PE=-7.524358658820D+02 EE= 2.022163779263D+02 + Leave Link 502 at Thu Aug 8 19:32:30 2024, MaxMem= 939524096 cpu: 490.2 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19748323D+02 + + Leave Link 801 at Thu Aug 8 19:32:30 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 19:32:30 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 19:32:30 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 19:33:25 2024, MaxMem= 939524096 cpu: 543.1 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.55D-02 1.05D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.31D-02 5.10D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 7.44D-04 3.54D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 8.22D-06 4.04D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 6.64D-08 3.65D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.11D-10 3.14D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.89D-12 2.27D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.92D-14 2.57D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 7.52D-16 3.40D-09. + InvSVY: IOpt=1 It= 1 EMax= 3.44D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 19:36:57 2024, MaxMem= 939524096 cpu: 2091.8 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 19:36:57 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 19:36:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 19:39:22 2024, MaxMem= 939524096 cpu: 1436.4 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.73329836D-01 7.38637937D-02-4.20100811D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.034350631 0.025088134 0.001938591 + 2 1 -0.005274901 -0.001015937 -0.000558110 + 3 1 -0.005703984 -0.001779285 -0.000883777 + 4 7 0.034416675 -0.018320922 0.001136859 + 5 1 -0.001758594 -0.002223482 -0.000641445 + 6 1 -0.007059061 0.006466329 0.000921821 + 7 6 -0.013078876 0.015795208 0.003114782 + 8 1 -0.005733507 -0.002800083 0.000444732 + 9 1 -0.007691732 -0.003473291 -0.002320555 + 10 8 -0.019165918 -0.014871412 -0.002224357 + 11 1 -0.003300732 -0.002865260 -0.000928541 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.034416675 RMS 0.011886283 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.210085D+00 + 2 -0.160811D+00 0.765382D+00 + 3 -0.537816D-01 -0.246864D-01 0.639737D+00 + 4 -0.419762D-01 0.238794D-01 -0.229616D-01 0.340771D-01 + 5 0.170089D-01 -0.101662D+00 0.973646D-01 -0.212681D-01 0.125493D+00 + 6 -0.168850D-01 0.105105D+00 -0.274724D+00 0.221152D-01 -0.119357D+00 + 7 -0.668643D-01 0.440344D-01 0.708030D-01 0.599993D-02 -0.364814D-03 + 8 0.386086D-01 -0.102364D+00 -0.871052D-01 -0.336332D-02 0.817981D-02 + 9 0.649395D-01 -0.922868D-01 -0.249760D+00 0.837285D-02 -0.119584D-01 + 10 -0.801470D-01 0.598624D-01 0.114467D-01 -0.373359D-02 0.195681D-02 + 11 0.994660D-01 -0.526800D+00 -0.300937D-01 -0.238387D-02 -0.270917D-01 + 12 0.505618D-02 0.288663D-01 -0.119150D+00 -0.466439D-02 0.321898D-01 + 13 0.237629D-02 0.664677D-02 -0.286931D-02 0.149761D-01 0.484906D-02 + 14 -0.409093D-03 -0.274531D-01 0.461199D-01 0.240142D-02 -0.494874D-02 + 15 0.241002D-02 -0.133578D-01 -0.309365D-02 0.989100D-03 0.200096D-02 + 16 0.783185D-02 0.388715D-01 -0.147960D-03 -0.359525D-02 -0.126380D-02 + 17 0.649821D-02 0.115291D-02 -0.194713D-02 -0.113785D-02 -0.463440D-03 + 18 0.395445D-03 0.208606D-03 0.496095D-03 -0.293987D-03 0.221865D-03 + 19 -0.151698D-01 -0.131770D-01 -0.182448D-03 0.546499D-03 0.177108D-04 + 20 -0.152402D-01 -0.330356D-01 -0.174132D-02 0.580710D-02 0.941348D-03 + 21 -0.243524D-02 -0.846541D-02 0.199434D-02 0.353793D-03 0.408202D-03 + 22 0.209242D-02 0.408149D-02 -0.434958D-03 -0.125894D-02 -0.286915D-03 + 23 0.681313D-04 0.108771D-02 0.359302D-03 -0.320598D-03 -0.344247D-04 + 24 -0.200469D-04 -0.393202D-03 -0.836869D-04 0.160290D-03 -0.113179D-03 + 25 0.207145D-02 0.467554D-02 0.930222D-03 -0.659716D-03 -0.699511D-04 + 26 -0.736974D-04 0.135605D-02 -0.295757D-03 -0.146106D-03 -0.594676D-04 + 27 0.412564D-03 0.200413D-02 0.718465D-04 -0.249066D-03 -0.658665D-04 + 28 -0.408390D-01 -0.390377D-01 -0.396932D-02 0.477056D-02 0.121881D-02 + 29 0.259986D-01 0.215141D-01 0.254167D-02 -0.525528D-02 -0.587501D-03 + 30 0.221661D-02 0.330659D-02 -0.360251D-02 -0.117275D-02 -0.570109D-03 + 31 0.205396D-01 0.309737D-01 0.116725D-02 -0.914653D-02 -0.179771D-02 + 32 -0.111149D-01 0.822051D-03 -0.515920D-03 0.178719D-02 0.232598D-03 + 33 -0.230844D-02 -0.301178D-03 0.811429D-02 -0.264946D-02 -0.120926D-03 + 6 7 8 9 10 + 6 0.279172D+00 + 7 -0.330134D-02 0.522959D-01 + 8 0.108003D-01 -0.475659D-01 0.118964D+00 + 9 -0.148841D-01 -0.738512D-01 0.107457D+00 0.253793D+00 + 10 -0.221870D-02 0.219351D-01 0.174024D-01 0.489105D-02 0.151476D+00 + 11 0.476588D-02 0.359163D-02 -0.270058D-01 -0.361902D-02 -0.564292D-01 + 12 0.101486D-01 0.389356D-02 -0.304872D-01 0.759296D-02 -0.385393D-01 + 13 0.114095D-03 -0.110139D-01 -0.237297D-02 -0.270360D-02 -0.421718D-01 + 14 -0.169282D-02 -0.194816D-02 0.202676D-02 -0.124216D-03 -0.737046D-02 + 15 0.210979D-02 -0.107375D-02 -0.111302D-02 0.388278D-02 0.300017D-01 + 16 0.637234D-03 -0.117125D-02 -0.285371D-02 -0.178876D-02 0.216275D-02 + 17 0.755356D-04 0.864728D-03 -0.656188D-03 0.174813D-03 0.345079D-02 + 18 -0.893977D-04 0.406771D-03 -0.559926D-03 -0.127659D-03 0.197622D-02 + 19 -0.942916D-04 0.140102D-02 0.718856D-03 0.255512D-03 -0.470194D-01 + 20 0.494662D-03 0.166898D-02 0.127579D-02 0.534411D-03 -0.318515D-01 + 21 -0.327014D-03 0.138898D-02 0.609954D-03 0.438406D-03 -0.132938D-01 + 22 0.106466D-03 0.373267D-03 0.896700D-04 -0.290609D-04 0.123832D-02 + 23 -0.234627D-03 0.800680D-04 -0.141678D-04 0.678865D-04 0.600030D-03 + 24 -0.969576D-05 0.104529D-03 0.263494D-04 0.000000D+00 -0.963344D-03 + 25 0.134432D-03 -0.299697D-03 -0.298148D-03 -0.313249D-03 0.345316D-02 + 26 -0.450403D-04 -0.938790D-04 -0.994114D-04 0.122740D-03 0.123229D-02 + 27 0.229290D-04 -0.286171D-03 -0.248946D-04 -0.764219D-04 0.274411D-02 + 28 0.615807D-03 0.311480D-02 0.139298D-02 0.441903D-03 -0.188650D-01 + 29 -0.922876D-03 -0.127922D-02 -0.263906D-03 0.429188D-03 0.128793D-01 + 30 0.135305D-02 -0.261373D-03 0.380102D-03 0.116668D-02 0.305022D-02 + 31 -0.122393D-02 -0.577086D-02 -0.175842D-02 -0.214936D-03 0.116715D-01 + 32 0.101081D-02 0.101217D-02 -0.433815D-04 -0.797266D-03 -0.173280D-02 + 33 -0.277248D-02 0.217695D-02 0.168953D-04 -0.202569D-02 0.905256D-03 + 11 12 13 14 15 + 11 0.683365D+00 + 12 -0.135262D+00 0.459877D+00 + 13 -0.160458D-01 0.308741D-01 0.392028D-01 + 14 -0.936214D-01 0.106428D+00 0.860860D-02 0.124071D+00 + 15 0.163412D+00 -0.359423D+00 -0.307697D-01 -0.150677D+00 0.356634D+00 + 16 -0.231223D-01 0.708521D-02 -0.359333D-02 -0.115399D-02 -0.107012D-02 + 17 -0.617642D-02 0.681115D-03 -0.194133D-02 0.967482D-03 0.466547D-03 + 18 0.868153D-03 -0.989692D-03 0.611328D-02 -0.102123D-02 -0.165013D-02 + 19 0.221024D-01 -0.357787D-03 0.128456D-02 0.208125D-03 0.135330D-02 + 20 0.239849D-01 0.167908D-02 -0.418782D-03 0.787150D-03 0.881684D-03 + 21 0.411798D-02 0.460056D-03 0.114142D-02 0.117817D-02 0.207531D-02 + 22 -0.353441D-02 -0.628206D-03 -0.409083D-03 0.199795D-03 0.230501D-03 + 23 -0.750107D-03 -0.113363D-03 -0.101712D-04 0.158899D-03 0.161760D-03 + 24 0.224541D-03 0.500847D-03 -0.308200D-03 0.380142D-04 0.138116D-03 + 25 -0.308033D-02 -0.932578D-03 0.211601D-03 -0.181954D-03 -0.728351D-03 + 26 -0.556306D-03 -0.671968D-04 0.245111D-03 -0.812092D-04 -0.242055D-03 + 27 -0.139784D-02 0.267203D-03 -0.509232D-03 -0.964194D-04 -0.604305D-04 + 28 0.160084D-01 0.120846D-02 -0.774472D-03 0.613109D-03 -0.401573D-03 + 29 -0.244387D-01 -0.385850D-02 0.440729D-04 -0.141651D-02 -0.183754D-02 + 30 -0.319139D-02 0.389424D-02 -0.830456D-03 -0.617374D-03 -0.390651D-03 + 31 -0.365724D-01 -0.299516D-02 -0.888219D-04 -0.967386D-03 -0.941127D-03 + 32 -0.909505D-03 -0.566720D-04 0.395485D-03 -0.490269D-03 0.304191D-03 + 33 0.175105D-03 -0.317796D-02 -0.252385D-03 0.464401D-03 -0.222132D-03 + 16 17 18 19 20 + 16 0.246549D+00 + 17 0.931047D-01 0.121911D+00 + 18 0.220913D-01 0.168199D-01 0.525642D-01 + 19 -0.209074D+00 -0.820215D-01 -0.301402D-01 0.562841D+00 + 20 -0.727262D-01 -0.885526D-01 -0.142345D-01 -0.430673D-01 0.539006D+00 + 21 -0.226931D-01 -0.110687D-01 -0.497550D-01 0.260164D-02 -0.585304D-02 + 22 -0.115415D-01 0.100258D-01 -0.244189D-01 -0.904479D-01 0.431635D-01 + 23 -0.389488D-02 0.660593D-02 -0.107436D-01 0.365349D-01 -0.784416D-01 + 24 -0.203536D-04 0.107934D-02 -0.362876D-02 -0.869826D-01 0.766920D-01 + 25 -0.193481D-01 0.282823D-02 0.262466D-01 -0.108830D+00 0.304277D-01 + 26 -0.694149D-02 0.358867D-02 0.109090D-01 0.217165D-01 -0.516003D-01 + 27 -0.240445D-02 0.625883D-03 0.187355D-02 0.108925D+00 -0.361205D-01 + 28 0.192281D-01 -0.262550D-01 -0.183858D-02 -0.100918D+00 0.397725D-01 + 29 -0.246455D-01 -0.397443D-01 -0.254034D-02 0.155329D-01 -0.293248D+00 + 30 -0.175068D-02 -0.664183D-02 -0.102293D-02 0.209967D-03 -0.214122D-01 + 31 -0.274482D-01 -0.541676D-02 -0.537977D-03 0.538590D-02 0.424642D-01 + 32 0.462562D-02 0.136673D-02 0.720513D-04 0.414344D-01 -0.211176D-01 + 33 0.617105D-04 -0.265489D-03 0.232975D-02 0.441227D-02 -0.920355D-03 + 21 22 23 24 25 + 21 0.579275D+00 + 22 -0.861541D-01 0.941351D-01 + 23 0.730338D-01 -0.507436D-01 0.103746D+00 + 24 -0.232910D+00 0.976066D-01 -0.866567D-01 0.240615D+00 + 25 0.110031D+00 0.786550D-02 -0.329559D-02 -0.136468D-01 0.118400D+00 + 26 -0.322299D-01 -0.710461D-02 0.345644D-02 0.726969D-02 -0.343029D-01 + 27 -0.234779D+00 0.151796D-01 -0.260976D-02 -0.184725D-01 -0.122845D+00 + 28 0.106052D-02 0.190394D-02 0.236885D-01 0.199749D-02 0.184438D-02 + 29 -0.201656D-01 0.260047D-02 -0.318135D-01 0.269575D-02 0.198229D-02 + 30 -0.621740D-01 -0.288181D-03 0.232847D-01 0.145960D-01 -0.395839D-03 + 31 0.799916D-02 -0.395115D-02 -0.270676D-02 0.207237D-02 -0.470893D-02 + 32 -0.156547D-02 0.150886D-02 -0.400134D-02 -0.862638D-03 0.131510D-02 + 33 -0.429840D-02 -0.116978D-02 0.345062D-02 -0.745362D-03 0.151942D-02 + 26 27 28 29 30 + 26 0.723909D-01 + 27 0.476674D-01 0.245193D+00 + 28 0.275546D-01 0.264659D-02 0.564313D+00 + 29 -0.245984D-01 -0.105412D-01 -0.976872D-01 0.442080D+00 + 30 -0.287213D-01 0.742849D-02 -0.133280D-02 0.389682D-01 0.311343D-01 + 31 -0.208578D-02 -0.361388D-02 -0.433779D+00 0.698295D-01 0.555287D-03 + 32 -0.379696D-02 0.559006D-03 0.527311D-01 -0.474836D-01 -0.478544D-02 + 33 -0.436763D-02 -0.146889D-02 -0.428490D-03 -0.476879D-02 0.761735D-02 + 31 32 33 + 31 0.447296D+00 + 32 -0.919622D-01 0.754213D-01 + 33 -0.226706D-02 0.663734D-02 -0.335048D-02 + Leave Link 716 at Thu Aug 8 19:39:22 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 14 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000023251 + Cycle 3 NS= 96 Truncation Error = 0.000000068 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000384 at pt 33 + Maximum DWI gradient std dev = 0.001413132 at pt 47 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.327771 + Old End Point Energy = -210.327771 + Corrected End Point Energy = -210.327771 + Predictor End-Start Dist. = 0.077100 + Old End-Start Dist. = 0.077100 + New End-Start Dist. = 0.077075 + New End-Old End Dist. = 0.000141 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 14 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.401072 -0.488343 0.036893 + 2 1 1.516325 -1.011227 0.984599 + 3 1 1.730261 -1.009402 -0.862960 + 4 7 1.198663 0.784698 0.073400 + 5 1 1.282366 1.207243 -0.850762 + 6 1 -0.358174 1.043430 0.194846 + 7 6 -1.323909 0.548280 0.039998 + 8 1 -1.765999 1.005702 -0.847783 + 9 1 -1.862151 0.809759 0.953974 + 10 8 -1.130067 -0.798652 -0.088997 + 11 1 -0.181054 -0.986845 -0.094846 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07708 + NET REACTION COORDINATE UP TO THIS POINT = 1.06667 + # OF POINTS ALONG THE PATH = 14 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 15 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 19:39:22 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.405819 -0.485131 0.037169 + 2 1 0 1.508156 -1.012836 0.983740 + 3 1 0 1.721159 -1.012268 -0.864398 + 4 7 0 1.202766 0.782733 0.073518 + 5 1 0 1.279743 1.203805 -0.851804 + 6 1 0 -0.368993 1.053807 0.196534 + 7 6 0 -1.325909 0.550374 0.040413 + 8 1 0 -1.775241 1.001190 -0.847144 + 9 1 0 -1.874669 0.804113 0.950238 + 10 8 0 -1.132087 -0.800141 -0.089223 + 11 1 0 -0.186247 -0.991400 -0.096378 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088550 0.000000 + 3 H 1.090934 1.860372 0.000000 + 4 N 1.284535 2.036133 2.090561 0.000000 + 5 H 1.912766 2.887021 2.259642 1.019533 0.000000 + 6 H 2.354503 2.900758 3.124577 1.599701 1.959553 + 7 C 2.921407 3.371263 3.541914 2.539545 2.830627 + 8 H 3.620814 4.264872 4.034739 3.124719 3.061699 + 9 H 3.641077 3.840043 4.418384 3.199953 3.654781 + 10 O 2.560502 2.857861 2.964271 2.825511 3.227112 + 11 H 1.675952 2.009506 2.056328 2.259596 2.745673 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.092477 0.000000 + 8 H 1.752017 1.092196 0.000000 + 9 H 1.702197 1.092384 1.810886 0.000000 + 10 O 2.025115 1.370498 2.057397 2.050741 0.000000 + 11 H 2.074142 1.922137 2.656872 2.677693 0.965010 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.8499086 4.8509581 3.8280325 + Leave Link 202 at Thu Aug 8 19:39:22 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 130.0953099036 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038228669 Hartrees. + Nuclear repulsion after empirical dispersion term = 130.0914870366 Hartrees. + Leave Link 301 at Thu Aug 8 19:39:22 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.15D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 19:39:22 2024, MaxMem= 939524096 cpu: 1.6 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 19:39:22 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001586 -0.000337 -0.000172 + Rot= 1.000000 0.000026 0.000018 -0.000046 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.401741114989 + Leave Link 401 at Thu Aug 8 19:39:24 2024, MaxMem= 939524096 cpu: 17.7 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.329472659153 + DIIS: error= 6.58D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.329472659153 IErMin= 1 ErrMin= 6.58D-04 + ErrMax= 6.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 2.04D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.58D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.601 Goal= None Shift= 0.000 + RMSDP=6.99D-05 MaxDP=2.88D-03 OVMax= 4.50D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 6.98D-05 CP: 9.99D-01 + E= -210.329623194666 Delta-E= -0.000150535513 Rises=F Damp=F + DIIS: error= 1.17D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.329623194666 IErMin= 2 ErrMin= 1.17D-04 + ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-06 BMatP= 2.04D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 + Coeff-Com: -0.206D-01 0.102D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.206D-01 0.102D+01 + Gap= 0.374 Goal= None Shift= 0.000 + RMSDP=1.75D-05 MaxDP=5.49D-04 DE=-1.51D-04 OVMax= 1.83D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.37D-05 CP: 9.99D-01 1.15D+00 + E= -210.329632166196 Delta-E= -0.000008971530 Rises=F Damp=F + DIIS: error= 1.22D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.329632166196 IErMin= 2 ErrMin= 1.17D-04 + ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-06 BMatP= 6.59D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 + Coeff-Com: -0.302D-01 0.436D+00 0.594D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.302D-01 0.436D+00 0.595D+00 + Gap= 0.374 Goal= None Shift= 0.000 + RMSDP=5.94D-06 MaxDP=4.13D-04 DE=-8.97D-06 OVMax= 1.04D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 5.54D-06 CP: 9.99D-01 1.18D+00 9.39D-01 + E= -210.329635735849 Delta-E= -0.000003569653 Rises=F Damp=F + DIIS: error= 3.94D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.329635735849 IErMin= 4 ErrMin= 3.94D-05 + ErrMax= 3.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-07 BMatP= 3.93D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.710D-02-0.459D-01 0.261D+00 0.792D+00 + Coeff: -0.710D-02-0.459D-01 0.261D+00 0.792D+00 + Gap= 0.374 Goal= None Shift= 0.000 + RMSDP=3.28D-06 MaxDP=1.24D-04 DE=-3.57D-06 OVMax= 4.20D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.72D-06 CP: 9.99D-01 1.20D+00 1.12D+00 1.04D+00 + E= -210.329636573154 Delta-E= -0.000000837306 Rises=F Damp=F + DIIS: error= 9.42D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.329636573154 IErMin= 5 ErrMin= 9.42D-06 + ErrMax= 9.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-08 BMatP= 6.73D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.195D-02-0.709D-01 0.119D-01 0.173D+00 0.884D+00 + Coeff: 0.195D-02-0.709D-01 0.119D-01 0.173D+00 0.884D+00 + Gap= 0.374 Goal= None Shift= 0.000 + RMSDP=1.38D-06 MaxDP=4.21D-05 DE=-8.37D-07 OVMax= 1.46D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 6.96D-07 CP: 9.99D-01 1.20D+00 1.18D+00 1.15D+00 1.20D+00 + E= -210.329636650801 Delta-E= -0.000000077647 Rises=F Damp=F + DIIS: error= 6.27D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.329636650801 IErMin= 6 ErrMin= 6.27D-06 + ErrMax= 6.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 3.80D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.177D-02-0.268D-01-0.231D-01-0.283D-01 0.423D+00 0.653D+00 + Coeff: 0.177D-02-0.268D-01-0.231D-01-0.283D-01 0.423D+00 0.653D+00 + Gap= 0.374 Goal= None Shift= 0.000 + RMSDP=4.49D-07 MaxDP=3.02D-05 DE=-7.76D-08 OVMax= 5.02D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.28D-07 CP: 9.99D-01 1.20D+00 1.20D+00 1.18D+00 1.36D+00 + CP: 1.01D+00 + E= -210.329636663425 Delta-E= -0.000000012624 Rises=F Damp=F + DIIS: error= 9.44D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.329636663425 IErMin= 7 ErrMin= 9.44D-07 + ErrMax= 9.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-10 BMatP= 1.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.902D-04 0.302D-02-0.473D-02-0.315D-01-0.155D-01 0.145D+00 + Coeff-Com: 0.903D+00 + Coeff: 0.902D-04 0.302D-02-0.473D-02-0.315D-01-0.155D-01 0.145D+00 + Coeff: 0.903D+00 + Gap= 0.374 Goal= None Shift= 0.000 + RMSDP=1.88D-07 MaxDP=5.97D-06 DE=-1.26D-08 OVMax= 2.01D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 8.81D-08 CP: 9.99D-01 1.20D+00 1.20D+00 1.19D+00 1.43D+00 + CP: 1.13D+00 1.19D+00 + E= -210.329636664594 Delta-E= -0.000000001169 Rises=F Damp=F + DIIS: error= 4.39D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.329636664594 IErMin= 8 ErrMin= 4.39D-07 + ErrMax= 4.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-11 BMatP= 6.22D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.209D-03 0.495D-02 0.185D-02-0.814D-02-0.620D-01-0.386D-01 + Coeff-Com: 0.315D+00 0.788D+00 + Coeff: -0.209D-03 0.495D-02 0.185D-02-0.814D-02-0.620D-01-0.386D-01 + Coeff: 0.315D+00 0.788D+00 + Gap= 0.374 Goal= None Shift= 0.000 + RMSDP=6.55D-08 MaxDP=3.26D-06 DE=-1.17D-09 OVMax= 7.94D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 3.05D-08 CP: 9.99D-01 1.20D+00 1.21D+00 1.19D+00 1.45D+00 + CP: 1.18D+00 1.32D+00 1.10D+00 + E= -210.329636664781 Delta-E= -0.000000000187 Rises=F Damp=F + DIIS: error= 1.38D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.329636664781 IErMin= 9 ErrMin= 1.38D-07 + ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-12 BMatP= 9.34D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.300D-04-0.119D-02 0.242D-03 0.372D-02 0.145D-01-0.769D-02 + Coeff-Com: -0.135D+00-0.167D+00 0.129D+01 + Coeff: 0.300D-04-0.119D-02 0.242D-03 0.372D-02 0.145D-01-0.769D-02 + Coeff: -0.135D+00-0.167D+00 0.129D+01 + Gap= 0.374 Goal= None Shift= 0.000 + RMSDP=2.74D-08 MaxDP=1.07D-06 DE=-1.87D-10 OVMax= 3.71D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.13D-08 CP: 9.99D-01 1.20D+00 1.21D+00 1.19D+00 1.45D+00 + CP: 1.19D+00 1.36D+00 1.25D+00 1.48D+00 + E= -210.329636664801 Delta-E= -0.000000000019 Rises=F Damp=F + DIIS: error= 4.68D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.329636664801 IErMin=10 ErrMin= 4.68D-08 + ErrMax= 4.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-13 BMatP= 4.58D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.203D-04-0.481D-03-0.168D-03 0.790D-03 0.596D-02 0.383D-02 + Coeff-Com: -0.335D-01-0.735D-01 0.287D-01 0.107D+01 + Coeff: 0.203D-04-0.481D-03-0.168D-03 0.790D-03 0.596D-02 0.383D-02 + Coeff: -0.335D-01-0.735D-01 0.287D-01 0.107D+01 + Gap= 0.374 Goal= None Shift= 0.000 + RMSDP=7.54D-09 MaxDP=2.76D-07 DE=-1.95D-11 OVMax= 1.04D-06 + + SCF Done: E(RwB97XD) = -210.329636665 A.U. after 10 cycles + NFock= 10 Conv=0.75D-08 -V/T= 2.0030 + KE= 2.097066704380D+02 PE=-7.522415038503D+02 EE= 2.021137097109D+02 + Leave Link 502 at Thu Aug 8 19:40:13 2024, MaxMem= 939524096 cpu: 474.0 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19291257D+02 + + Leave Link 801 at Thu Aug 8 19:40:13 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 19:40:13 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 19:40:13 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 19:41:05 2024, MaxMem= 939524096 cpu: 508.7 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.62D-02 1.05D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.35D-02 5.08D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 7.67D-04 3.57D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 8.48D-06 4.38D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 6.80D-08 3.88D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.22D-10 3.22D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.95D-12 2.31D-07. + 6 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.93D-14 2.49D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 9.18D-16 3.51D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.89D-15 + Solved reduced A of dimension 217 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 19:44:45 2024, MaxMem= 939524096 cpu: 2170.4 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 19:44:45 2024, MaxMem= 939524096 cpu: 2.5 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 19:44:45 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 19:47:16 2024, MaxMem= 939524096 cpu: 1493.9 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.74395377D-01 6.64997851D-02-4.22218172D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.033213848 0.020579482 0.001967976 + 2 1 -0.004495449 -0.000885204 -0.000504977 + 3 1 -0.005188982 -0.001614117 -0.000790113 + 4 7 0.033664611 -0.014317072 0.000818175 + 5 1 -0.001384429 -0.001900715 -0.000585231 + 6 1 -0.005855821 0.005953371 0.001088517 + 7 6 -0.015379658 0.014020452 0.002815538 + 8 1 -0.005293476 -0.002601825 0.000341103 + 9 1 -0.007235964 -0.003279417 -0.002178543 + 10 8 -0.019214115 -0.013347906 -0.002067704 + 11 1 -0.002830565 -0.002607050 -0.000904741 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.033664611 RMS 0.011158292 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.206777D+00 + 2 -0.158681D+00 0.787052D+00 + 3 -0.533438D-01 -0.242252D-01 0.638505D+00 + 4 -0.418095D-01 0.216809D-01 -0.198453D-01 0.333286D-01 + 5 0.155019D-01 -0.102886D+00 0.979898D-01 -0.197978D-01 0.126753D+00 + 6 -0.144130D-01 0.105558D+00 -0.274136D+00 0.193361D-01 -0.120085D+00 + 7 -0.654800D-01 0.418365D-01 0.675188D-01 0.613195D-02 -0.220287D-03 + 8 0.369409D-01 -0.103786D+00 -0.880009D-01 -0.318538D-02 0.826827D-02 + 9 0.622392D-01 -0.931135D-01 -0.249952D+00 0.802045D-02 -0.120870D-01 + 10 -0.784774D-01 0.646419D-01 0.115294D-01 -0.400299D-02 0.183161D-02 + 11 0.101075D+00 -0.546131D+00 -0.307088D-01 -0.192110D-02 -0.272711D-01 + 12 0.480569D-02 0.286380D-01 -0.118269D+00 -0.472034D-02 0.323649D-01 + 13 0.251421D-02 0.666358D-02 -0.319601D-02 0.152342D-01 0.474029D-02 + 14 -0.277673D-03 -0.278980D-01 0.464375D-01 0.255849D-02 -0.491689D-02 + 15 0.249941D-02 -0.134157D-01 -0.335570D-02 0.929586D-03 0.201546D-02 + 16 0.688031D-02 0.360126D-01 -0.243814D-03 -0.323976D-02 -0.119362D-02 + 17 0.601666D-02 0.125061D-02 -0.182678D-02 -0.110003D-02 -0.429708D-03 + 18 0.330788D-03 0.234015D-03 0.424473D-03 -0.281858D-03 0.220629D-03 + 19 -0.142381D-01 -0.119769D-01 -0.723839D-04 0.407735D-03 0.131946D-04 + 20 -0.139093D-01 -0.308444D-01 -0.161806D-02 0.541572D-02 0.815885D-03 + 21 -0.220294D-02 -0.801740D-02 0.191396D-02 0.283110D-03 0.375772D-03 + 22 0.192405D-02 0.380747D-02 -0.382272D-03 -0.118818D-02 -0.268649D-03 + 23 0.392816D-04 0.984981D-03 0.365736D-03 -0.299882D-03 -0.253089D-04 + 24 -0.165875D-04 -0.389452D-03 -0.795298D-04 0.155214D-03 -0.111099D-03 + 25 0.187972D-02 0.433456D-02 0.867060D-03 -0.614668D-03 -0.553558D-04 + 26 -0.108539D-03 0.122715D-02 -0.306610D-03 -0.131481D-03 -0.499345D-04 + 27 0.376978D-03 0.193523D-02 0.662721D-04 -0.237126D-03 -0.624025D-04 + 28 -0.385440D-01 -0.370944D-01 -0.380043D-02 0.445560D-02 0.108132D-02 + 29 0.241682D-01 0.197601D-01 0.239140D-02 -0.490509D-02 -0.473522D-03 + 30 0.210032D-02 0.316461D-02 -0.357815D-02 -0.114960D-02 -0.576059D-03 + 31 0.185734D-01 0.287746D-01 0.968681D-03 -0.870299D-02 -0.163254D-02 + 32 -0.107660D-01 0.127049D-02 -0.497992D-03 0.168563D-02 0.214646D-03 + 33 -0.237608D-02 -0.368727D-03 0.846079D-02 -0.249029D-02 -0.446830D-04 + 6 7 8 9 10 + 6 0.278532D+00 + 7 -0.298319D-02 0.502149D-01 + 8 0.109160D-01 -0.458946D-01 0.120389D+00 + 9 -0.149397D-01 -0.709188D-01 0.108529D+00 0.253959D+00 + 10 -0.232620D-02 0.224034D-01 0.169812D-01 0.475023D-02 0.151865D+00 + 11 0.490627D-02 0.424084D-02 -0.271043D-01 -0.369997D-02 -0.626806D-01 + 12 0.102071D-01 0.406459D-02 -0.307064D-01 0.764023D-02 -0.364593D-01 + 13 0.302695D-03 -0.112178D-01 -0.236240D-02 -0.261527D-02 -0.420101D-01 + 14 -0.166062D-02 -0.203984D-02 0.203060D-02 -0.962839D-04 -0.660011D-02 + 15 0.215241D-02 -0.104243D-02 -0.112627D-02 0.396064D-02 0.275243D-01 + 16 0.601846D-03 -0.872789D-03 -0.265729D-02 -0.164317D-02 -0.239061D-02 + 17 0.548778D-04 0.871316D-03 -0.588760D-03 0.174046D-03 0.344636D-02 + 18 -0.790588D-04 0.396204D-03 -0.526614D-03 -0.121981D-03 0.202195D-02 + 19 -0.968441D-04 0.129031D-02 0.669523D-03 0.205761D-03 -0.440400D-01 + 20 0.548852D-03 0.138877D-02 0.110701D-02 0.413806D-03 -0.293197D-01 + 21 -0.312368D-03 0.130875D-02 0.584223D-03 0.408638D-03 -0.124418D-01 + 22 0.944861D-04 0.390787D-03 0.104182D-03 -0.245317D-04 0.100698D-02 + 23 -0.237319D-03 0.930937D-04 -0.283044D-05 0.732933D-04 0.501470D-03 + 24 -0.990482D-05 0.102292D-03 0.270183D-04 -0.287181D-05 -0.969348D-03 + 25 0.126179D-03 -0.237981D-03 -0.266366D-03 -0.288439D-03 0.302755D-02 + 26 -0.475363D-04 -0.651398D-04 -0.827431D-04 0.132054D-03 0.106439D-02 + 27 0.198591D-04 -0.265114D-03 -0.216116D-04 -0.696959D-04 0.263646D-02 + 28 0.675909D-03 0.292509D-02 0.125433D-02 0.328220D-03 -0.178846D-01 + 29 -0.963709D-03 -0.112788D-02 -0.156769D-03 0.498620D-03 0.115071D-01 + 30 0.134018D-02 -0.231890D-03 0.400799D-03 0.117495D-02 0.281243D-02 + 31 -0.131801D-02 -0.554780D-02 -0.158403D-02 -0.536623D-04 0.105031D-01 + 32 0.101038D-02 0.917305D-03 -0.732312D-04 -0.823612D-03 -0.137363D-02 + 33 -0.277442D-02 0.205079D-02 -0.748318D-04 -0.205694D-02 0.921789D-03 + 11 12 13 14 15 + 11 0.701792D+00 + 12 -0.134441D+00 0.459345D+00 + 13 -0.150587D-01 0.289881D-01 0.386764D-01 + 14 -0.931659D-01 0.105963D+00 0.755025D-02 0.123995D+00 + 15 0.163326D+00 -0.360170D+00 -0.285305D-01 -0.150589D+00 0.357536D+00 + 16 -0.207829D-01 0.698143D-02 -0.343308D-02 -0.105824D-02 -0.888480D-03 + 17 -0.578029D-02 0.497915D-03 -0.178198D-02 0.963422D-03 0.469960D-03 + 18 0.705544D-03 -0.668729D-03 0.582698D-02 -0.100326D-02 -0.162894D-02 + 19 0.206236D-01 -0.400388D-03 0.116889D-02 0.162176D-03 0.124424D-02 + 20 0.225066D-01 0.154300D-02 -0.429648D-03 0.781248D-03 0.844734D-03 + 21 0.387686D-02 0.605416D-03 0.106192D-02 0.114275D-02 0.201571D-02 + 22 -0.332247D-02 -0.589748D-03 -0.407284D-03 0.193846D-03 0.227644D-03 + 23 -0.689948D-03 -0.930881D-04 -0.200260D-04 0.152980D-03 0.157709D-03 + 24 0.238365D-03 0.465235D-03 -0.293519D-03 0.392622D-04 0.135003D-03 + 25 -0.283095D-02 -0.945107D-03 0.241049D-03 -0.172504D-03 -0.705695D-03 + 26 -0.476683D-03 -0.857597D-04 0.258957D-03 -0.814924D-04 -0.245840D-03 + 27 -0.135732D-02 0.229362D-03 -0.491747D-03 -0.963945D-04 -0.598061D-04 + 28 0.151623D-01 0.110584D-02 -0.735425D-03 0.595266D-03 -0.389558D-03 + 29 -0.228233D-01 -0.366084D-02 0.778368D-04 -0.136905D-02 -0.174863D-02 + 30 -0.308997D-02 0.377455D-02 -0.781675D-03 -0.614215D-03 -0.369304D-03 + 31 -0.345054D-01 -0.283081D-02 -0.309936D-04 -0.911661D-03 -0.868479D-03 + 32 -0.856818D-03 -0.200080D-04 0.361852D-03 -0.491617D-03 0.311428D-03 + 33 0.244025D-03 -0.315917D-02 -0.270978D-03 0.476955D-03 -0.215442D-03 + 16 17 18 19 20 + 16 0.256428D+00 + 17 0.979763D-01 0.124084D+00 + 18 0.236129D-01 0.178181D-01 0.524239D-01 + 19 -0.216741D+00 -0.868000D-01 -0.313510D-01 0.573005D+00 + 20 -0.796250D-01 -0.925401D-01 -0.152127D-01 -0.349586D-01 0.535285D+00 + 21 -0.245656D-01 -0.121355D-01 -0.500940D-01 0.396019D-02 -0.543910D-02 + 22 -0.112745D-01 0.100563D-01 -0.245435D-01 -0.924619D-01 0.425245D-01 + 23 -0.398466D-02 0.678014D-02 -0.110395D-01 0.361874D-01 -0.773323D-01 + 24 -0.350645D-05 0.104727D-02 -0.356033D-02 -0.882574D-01 0.755192D-01 + 25 -0.189508D-01 0.281909D-02 0.262989D-01 -0.111881D+00 0.292527D-01 + 26 -0.704723D-02 0.365796D-02 0.112145D-01 0.208271D-01 -0.510133D-01 + 27 -0.251763D-02 0.693413D-03 0.214885D-02 0.110377D+00 -0.346882D-01 + 28 0.187059D-01 -0.261371D-01 -0.175585D-02 -0.100936D+00 0.402253D-01 + 29 -0.218089D-01 -0.389881D-01 -0.249049D-02 0.135777D-01 -0.288213D+00 + 30 -0.141725D-02 -0.658259D-02 -0.112277D-02 -0.500304D-04 -0.209760D-01 + 31 -0.251110D-01 -0.536699D-02 -0.555529D-03 0.442704D-02 0.394352D-01 + 32 0.416903D-02 0.159090D-02 0.797508D-04 0.416747D-01 -0.205525D-01 + 33 0.833205D-04 -0.210714D-03 0.227856D-02 0.444058D-02 -0.935591D-03 + 21 22 23 24 25 + 21 0.576944D+00 + 22 -0.873784D-01 0.958642D-01 + 23 0.717999D-01 -0.504808D-01 0.102564D+00 + 24 -0.232448D+00 0.988628D-01 -0.852804D-01 0.240494D+00 + 25 0.111240D+00 0.811927D-02 -0.319565D-02 -0.136840D-01 0.121225D+00 + 26 -0.306994D-01 -0.705519D-02 0.335605D-02 0.714387D-02 -0.335332D-01 + 27 -0.232884D+00 0.153728D-01 -0.242904D-02 -0.187457D-01 -0.124297D+00 + 28 0.120014D-02 0.169044D-02 0.237541D-01 0.206062D-02 0.154391D-02 + 29 -0.199630D-01 0.295753D-02 -0.317533D-01 0.263986D-02 0.236644D-02 + 30 -0.615653D-01 -0.470748D-03 0.232010D-01 0.144832D-01 -0.143407D-03 + 31 0.753417D-02 -0.366389D-02 -0.259439D-02 0.204358D-02 -0.435172D-02 + 32 -0.152514D-02 0.148319D-02 -0.403446D-02 -0.873881D-03 0.128128D-02 + 33 -0.458395D-02 -0.116844D-02 0.348174D-02 -0.731362D-03 0.153093D-02 + 26 27 28 29 30 + 26 0.718156D-01 + 27 0.458585D-01 0.243439D+00 + 28 0.277453D-01 0.257971D-02 0.573552D+00 + 29 -0.244999D-01 -0.103990D-01 -0.102632D+00 0.436930D+00 + 30 -0.285531D-01 0.730876D-02 -0.218614D-02 0.386177D-01 0.300664D-01 + 31 -0.195494D-02 -0.353475D-02 -0.444772D+00 0.758187D-01 0.151798D-02 + 32 -0.385264D-02 0.566715D-03 0.560451D-01 -0.484139D-01 -0.499222D-02 + 33 -0.441078D-02 -0.145246D-02 0.181538D-03 -0.492197D-02 0.848749D-02 + 31 32 33 + 31 0.458677D+00 + 32 -0.954785D-01 0.751991D-01 + 33 -0.290317D-02 0.676458D-02 -0.425309D-02 + Leave Link 716 at Thu Aug 8 19:47:16 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 15 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000022052 + Cycle 3 NS= 96 Truncation Error = 0.000000041 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000284 at pt 33 + Maximum DWI gradient std dev = 0.001217798 at pt 47 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.329637 + Old End Point Energy = -210.329637 + Corrected End Point Energy = -210.329636 + Predictor End-Start Dist. = 0.077104 + Old End-Start Dist. = 0.077104 + New End-Start Dist. = 0.077084 + New End-Old End Dist. = 0.000120 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 15 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.405821 -0.485136 0.037169 + 2 1 1.508156 -1.012829 0.983728 + 3 1 1.721153 -1.012257 -0.864385 + 4 7 1.202766 0.782736 0.073518 + 5 1 1.279743 1.203803 -0.851799 + 6 1 -0.368958 1.053823 0.196538 + 7 6 -1.325913 0.550374 0.040414 + 8 1 -1.775236 1.001186 -0.847138 + 9 1 -1.874659 0.804111 0.950228 + 10 8 -1.132089 -0.800140 -0.089223 + 11 1 -0.186220 -0.991411 -0.096379 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07708 + NET REACTION COORDINATE UP TO THIS POINT = 1.14375 + # OF POINTS ALONG THE PATH = 15 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 16 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 19:47:16 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.410783 -0.482307 0.037470 + 2 1 0 1.500716 -1.014341 0.982902 + 3 1 0 1.712244 -1.015068 -0.865780 + 4 7 0 1.207111 0.781102 0.073607 + 5 1 0 1.277560 1.200634 -0.852837 + 6 1 0 -0.378866 1.063995 0.198594 + 7 6 0 -1.328390 0.552382 0.040822 + 8 1 0 -1.784431 0.996672 -0.846628 + 9 1 0 -1.887383 0.798362 0.946444 + 10 8 0 -1.134277 -0.801582 -0.089450 + 11 1 0 -0.191109 -0.995851 -0.097999 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088572 0.000000 + 3 H 1.091134 1.860745 0.000000 + 4 N 1.280231 2.033873 2.088979 0.000000 + 5 H 1.908582 2.885455 2.257975 1.019445 0.000000 + 6 H 2.370623 2.909888 3.134986 1.615850 1.966704 + 7 C 2.928082 3.368379 3.538966 2.546007 2.830165 + 8 H 3.630207 4.264217 4.034129 3.137295 3.068783 + 9 H 3.652978 3.842712 4.419276 3.215281 3.662800 + 10 O 2.568146 2.852787 2.958200 2.830825 3.226234 + 11 H 1.687642 2.007725 2.052464 2.267604 2.747965 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.090062 0.000000 + 8 H 1.752893 1.092215 0.000000 + 9 H 1.704542 1.092305 1.806940 0.000000 + 10 O 2.033222 1.373997 2.056632 2.049406 0.000000 + 11 H 2.089542 1.926059 2.658809 2.680934 0.963005 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.8490659 4.8276358 3.8131943 + Leave Link 202 at Thu Aug 8 19:47:16 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 129.9695536344 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038287310 Hartrees. + Nuclear repulsion after empirical dispersion term = 129.9657249034 Hartrees. + Leave Link 301 at Thu Aug 8 19:47:16 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.15D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 19:47:16 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 19:47:16 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001520 -0.000331 -0.000167 + Rot= 1.000000 0.000021 0.000019 -0.000048 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.403174327730 + Leave Link 401 at Thu Aug 8 19:47:18 2024, MaxMem= 939524096 cpu: 17.6 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.331213972083 + DIIS: error= 6.69D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.331213972083 IErMin= 1 ErrMin= 6.69D-04 + ErrMax= 6.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 1.83D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.69D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=6.52D-05 MaxDP=2.64D-03 OVMax= 4.24D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 6.50D-05 CP: 9.99D-01 + E= -210.331344449652 Delta-E= -0.000130477569 Rises=F Damp=F + DIIS: error= 1.11D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.331344449652 IErMin= 2 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-06 BMatP= 1.83D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: -0.229D-01 0.102D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.229D-01 0.102D+01 + Gap= 0.375 Goal= None Shift= 0.000 + RMSDP=1.62D-05 MaxDP=5.07D-04 DE=-1.30D-04 OVMax= 1.71D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.25D-05 CP: 9.99D-01 1.16D+00 + E= -210.331351844556 Delta-E= -0.000007394904 Rises=F Damp=F + DIIS: error= 1.11D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.331351844556 IErMin= 2 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-06 BMatP= 5.53D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: -0.305D-01 0.446D+00 0.584D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.304D-01 0.446D+00 0.585D+00 + Gap= 0.375 Goal= None Shift= 0.000 + RMSDP=5.37D-06 MaxDP=3.91D-04 DE=-7.39D-06 OVMax= 9.66D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 5.00D-06 CP: 9.99D-01 1.18D+00 9.26D-01 + E= -210.331354948802 Delta-E= -0.000003104247 Rises=F Damp=F + DIIS: error= 3.57D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.331354948802 IErMin= 4 ErrMin= 3.57D-05 + ErrMax= 3.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-07 BMatP= 3.46D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.650D-02-0.472D-01 0.249D+00 0.805D+00 + Coeff: -0.650D-02-0.472D-01 0.249D+00 0.805D+00 + Gap= 0.375 Goal= None Shift= 0.000 + RMSDP=2.96D-06 MaxDP=1.11D-04 DE=-3.10D-06 OVMax= 3.86D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.51D-06 CP: 9.99D-01 1.20D+00 1.10D+00 1.03D+00 + E= -210.331355624551 Delta-E= -0.000000675748 Rises=F Damp=F + DIIS: error= 7.98D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.331355624551 IErMin= 5 ErrMin= 7.98D-06 + ErrMax= 7.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-08 BMatP= 5.38D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.212D-02-0.696D-01 0.795D-02 0.168D+00 0.892D+00 + Coeff: 0.212D-02-0.696D-01 0.795D-02 0.168D+00 0.892D+00 + Gap= 0.375 Goal= None Shift= 0.000 + RMSDP=1.21D-06 MaxDP=3.58D-05 DE=-6.76D-07 OVMax= 1.30D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 5.99D-07 CP: 9.99D-01 1.20D+00 1.17D+00 1.15D+00 1.21D+00 + E= -210.331355684559 Delta-E= -0.000000060009 Rises=F Damp=F + DIIS: error= 5.15D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.331355684559 IErMin= 6 ErrMin= 5.15D-06 + ErrMax= 5.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-09 BMatP= 2.88D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.167D-02-0.260D-01-0.212D-01-0.242D-01 0.420D+00 0.650D+00 + Coeff: 0.167D-02-0.260D-01-0.212D-01-0.242D-01 0.420D+00 0.650D+00 + Gap= 0.375 Goal= None Shift= 0.000 + RMSDP=3.70D-07 MaxDP=2.53D-05 DE=-6.00D-08 OVMax= 4.23D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.97D-07 CP: 9.99D-01 1.21D+00 1.18D+00 1.17D+00 1.36D+00 + CP: 9.98D-01 + E= -210.331355693566 Delta-E= -0.000000009006 Rises=F Damp=F + DIIS: error= 8.46D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.331355693566 IErMin= 7 ErrMin= 8.46D-07 + ErrMax= 8.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-10 BMatP= 8.74D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.526D-04 0.325D-02-0.428D-02-0.313D-01-0.189D-01 0.146D+00 + Coeff-Com: 0.905D+00 + Coeff: 0.526D-04 0.325D-02-0.428D-02-0.313D-01-0.189D-01 0.146D+00 + Coeff: 0.905D+00 + Gap= 0.375 Goal= None Shift= 0.000 + RMSDP=1.62D-07 MaxDP=5.06D-06 DE=-9.01D-09 OVMax= 1.70D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 7.72D-08 CP: 9.99D-01 1.21D+00 1.19D+00 1.18D+00 1.42D+00 + CP: 1.12D+00 1.19D+00 + E= -210.331355694404 Delta-E= -0.000000000838 Rises=F Damp=F + DIIS: error= 3.62D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.331355694404 IErMin= 8 ErrMin= 3.62D-07 + ErrMax= 3.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-11 BMatP= 4.76D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.188D-03 0.465D-02 0.156D-02-0.873D-02-0.583D-01-0.308D-01 + Coeff-Com: 0.323D+00 0.768D+00 + Coeff: -0.188D-03 0.465D-02 0.156D-02-0.873D-02-0.583D-01-0.308D-01 + Coeff: 0.323D+00 0.768D+00 + Gap= 0.375 Goal= None Shift= 0.000 + RMSDP=5.19D-08 MaxDP=2.53D-06 DE=-8.38D-10 OVMax= 6.62D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 2.55D-08 CP: 9.99D-01 1.21D+00 1.19D+00 1.18D+00 1.44D+00 + CP: 1.17D+00 1.31D+00 1.06D+00 + E= -210.331355694522 Delta-E= -0.000000000118 Rises=F Damp=F + DIIS: error= 1.07D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.331355694522 IErMin= 9 ErrMin= 1.07D-07 + ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-12 BMatP= 6.90D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.134D-04-0.727D-03 0.312D-03 0.275D-02 0.884D-02-0.104D-01 + Coeff-Com: -0.106D+00-0.896D-01 0.119D+01 + Coeff: 0.134D-04-0.727D-03 0.312D-03 0.275D-02 0.884D-02-0.104D-01 + Coeff: -0.106D+00-0.896D-01 0.119D+01 + Gap= 0.375 Goal= None Shift= 0.000 + RMSDP=2.08D-08 MaxDP=8.11D-07 DE=-1.18D-10 OVMax= 2.96D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 8.96D-09 CP: 9.99D-01 1.21D+00 1.19D+00 1.18D+00 1.44D+00 + CP: 1.17D+00 1.35D+00 1.20D+00 1.41D+00 + E= -210.331355694537 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 4.16D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.331355694537 IErMin=10 ErrMin= 4.16D-08 + ErrMax= 4.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-13 BMatP= 3.24D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-04-0.676D-03-0.911D-04 0.152D-02 0.863D-02 0.145D-02 + Coeff-Com: -0.594D-01-0.984D-01 0.247D+00 0.900D+00 + Coeff: 0.249D-04-0.676D-03-0.911D-04 0.152D-02 0.863D-02 0.145D-02 + Coeff: -0.594D-01-0.984D-01 0.247D+00 0.900D+00 + Gap= 0.375 Goal= None Shift= 0.000 + RMSDP=6.03D-09 MaxDP=2.11D-07 DE=-1.47D-11 OVMax= 9.48D-07 + + SCF Done: E(RwB97XD) = -210.331355695 A.U. after 10 cycles + NFock= 10 Conv=0.60D-08 -V/T= 2.0029 + KE= 2.097132232758D+02 PE=-7.520005123182D+02 EE= 2.019902084444D+02 + Leave Link 502 at Thu Aug 8 19:48:10 2024, MaxMem= 939524096 cpu: 499.6 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18879034D+02 + + Leave Link 801 at Thu Aug 8 19:48:10 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 19:48:11 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 19:48:11 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 19:49:03 2024, MaxMem= 939524096 cpu: 522.4 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.68D-02 1.05D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.38D-02 5.05D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 7.88D-04 3.86D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 8.71D-06 4.85D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 6.96D-08 4.30D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.31D-10 3.25D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.99D-12 2.34D-07. + 6 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.94D-14 2.33D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 9.02D-16 3.45D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.89D-15 + Solved reduced A of dimension 217 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 19:52:35 2024, MaxMem= 939524096 cpu: 2081.8 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 19:52:35 2024, MaxMem= 939524096 cpu: 2.4 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 19:52:35 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 19:54:59 2024, MaxMem= 939524096 cpu: 1432.6 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.73836373D-01 5.97734402D-02-4.24259211D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.031860702 0.016500167 0.001960393 + 2 1 -0.003707596 -0.000758838 -0.000439112 + 3 1 -0.004637693 -0.001448361 -0.000700575 + 4 7 0.032789130 -0.010732859 0.000545208 + 5 1 -0.001028451 -0.001604583 -0.000538144 + 6 1 -0.005044024 0.005278084 0.001173319 + 7 6 -0.017096191 0.012339693 0.002560314 + 8 1 -0.004817508 -0.002376775 0.000241332 + 9 1 -0.006746661 -0.003055921 -0.002023452 + 10 8 -0.019094060 -0.011834613 -0.001898106 + 11 1 -0.002477647 -0.002305995 -0.000881177 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.032789130 RMS 0.010500329 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.203924D+00 + 2 -0.156233D+00 0.806414D+00 + 3 -0.527656D-01 -0.237462D-01 0.637466D+00 + 4 -0.416639D-01 0.195404D-01 -0.168863D-01 0.326492D-01 + 5 0.140168D-01 -0.103992D+00 0.985536D-01 -0.183356D-01 0.127880D+00 + 6 -0.121048D-01 0.105947D+00 -0.273566D+00 0.167192D-01 -0.120728D+00 + 7 -0.641859D-01 0.396136D-01 0.642798D-01 0.625521D-02 -0.918541D-04 + 8 0.352282D-01 -0.105135D+00 -0.888859D-01 -0.301620D-02 0.834660D-02 + 9 0.595909D-01 -0.939336D-01 -0.250221D+00 0.767103D-02 -0.122066D-01 + 10 -0.769138D-01 0.689260D-01 0.116074D-01 -0.426777D-02 0.171586D-02 + 11 0.102420D+00 -0.563254D+00 -0.312218D-01 -0.149611D-02 -0.274165D-01 + 12 0.454718D-02 0.284595D-01 -0.117440D+00 -0.476217D-02 0.325208D-01 + 13 0.264228D-02 0.666442D-02 -0.352424D-02 0.154603D-01 0.462549D-02 + 14 -0.149294D-03 -0.282853D-01 0.467109D-01 0.270599D-02 -0.489151D-02 + 15 0.258223D-02 -0.134596D-01 -0.359604D-02 0.862900D-03 0.202361D-02 + 16 0.599336D-02 0.334502D-01 -0.336970D-03 -0.289663D-02 -0.112082D-02 + 17 0.557600D-02 0.127880D-02 -0.172509D-02 -0.106061D-02 -0.398553D-03 + 18 0.266840D-03 0.242200D-03 0.356999D-03 -0.271237D-03 0.219096D-03 + 19 -0.133856D-01 -0.109051D-01 0.321365D-04 0.284512D-03 0.971070D-05 + 20 -0.127109D-01 -0.288709D-01 -0.150695D-02 0.506236D-02 0.701751D-03 + 21 -0.199494D-02 -0.760473D-02 0.183719D-02 0.222542D-03 0.346520D-03 + 22 0.177182D-02 0.355336D-02 -0.335938D-03 -0.112230D-02 -0.251633D-03 + 23 0.111596D-04 0.893392D-03 0.370442D-03 -0.281906D-03 -0.173991D-04 + 24 -0.143849D-04 -0.386442D-03 -0.753775D-04 0.150544D-03 -0.109024D-03 + 25 0.170766D-02 0.401810D-02 0.810985D-03 -0.573472D-03 -0.420162D-04 + 26 -0.141885D-03 0.111124D-02 -0.315272D-03 -0.119462D-03 -0.413199D-04 + 27 0.345032D-03 0.187155D-02 0.619571D-04 -0.226618D-03 -0.589394D-04 + 28 -0.363512D-01 -0.352163D-01 -0.362837D-02 0.416039D-02 0.952732D-03 + 29 0.225328D-01 0.182139D-01 0.224733D-02 -0.458997D-02 -0.374395D-03 + 30 0.200387D-02 0.303918D-02 -0.355235D-02 -0.112619D-02 -0.580412D-03 + 31 0.164616D-01 0.265887D-01 0.747041D-03 -0.828562D-02 -0.147868D-02 + 32 -0.105502D-01 0.162563D-02 -0.481157D-03 0.159106D-02 0.203692D-03 + 33 -0.245643D-02 -0.429152D-03 0.872844D-02 -0.235368D-02 0.193629D-04 + 6 7 8 9 10 + 6 0.277921D+00 + 7 -0.268298D-02 0.482821D-01 + 8 0.110218D-01 -0.441548D-01 0.121736D+00 + 9 -0.149901D-01 -0.680142D-01 0.109568D+00 0.254208D+00 + 10 -0.242397D-02 0.228662D-01 0.165582D-01 0.459957D-02 0.150731D+00 + 11 0.503106D-02 0.482974D-02 -0.271911D-01 -0.376925D-02 -0.680738D-01 + 12 0.102527D-01 0.420822D-02 -0.309006D-01 0.767769D-02 -0.343420D-01 + 13 0.483853D-03 -0.114010D-01 -0.234389D-02 -0.251834D-02 -0.418307D-01 + 14 -0.162727D-02 -0.212350D-02 0.203504D-02 -0.680868D-04 -0.583928D-02 + 15 0.219038D-02 -0.100472D-02 -0.113699D-02 0.403146D-02 0.251304D-01 + 16 0.573034D-03 -0.647927D-03 -0.248152D-02 -0.152101D-02 -0.501637D-02 + 17 0.365528D-04 0.879723D-03 -0.528295D-03 0.174545D-03 0.318939D-02 + 18 -0.695424D-04 0.387708D-03 -0.496670D-03 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-0.933290D-04 -0.846006D-03 -0.109677D-02 + 33 -0.277379D-02 0.194191D-02 -0.157365D-03 -0.208280D-02 0.937964D-03 + 11 12 13 14 15 + 11 0.718014D+00 + 12 -0.133725D+00 0.458985D+00 + 13 -0.140614D-01 0.271243D-01 0.381888D-01 + 14 -0.926857D-01 0.105503D+00 0.651270D-02 0.123847D+00 + 15 0.163202D+00 -0.360920D+00 -0.263556D-01 -0.150462D+00 0.358433D+00 + 16 -0.189743D-01 0.680614D-02 -0.331220D-02 -0.971754D-03 -0.716925D-03 + 17 -0.537741D-02 0.365445D-03 -0.163804D-02 0.957236D-03 0.467533D-03 + 18 0.598749D-03 -0.431121D-03 0.557917D-02 -0.989645D-03 -0.161181D-02 + 19 0.192956D-01 -0.418598D-03 0.106915D-02 0.122628D-03 0.114786D-02 + 20 0.211750D-01 0.141991D-02 -0.451981D-03 0.775412D-03 0.815873D-03 + 21 0.365603D-02 0.729478D-03 0.987750D-03 0.111122D-02 0.195990D-02 + 22 -0.312062D-02 -0.553937D-03 -0.403032D-03 0.187739D-03 0.223539D-03 + 23 -0.635092D-03 -0.755019D-04 -0.277750D-04 0.147373D-03 0.153668D-03 + 24 0.251875D-03 0.433097D-03 -0.279656D-03 0.402866D-04 0.131707D-03 + 25 -0.259591D-02 -0.951095D-03 0.268045D-03 -0.164458D-03 -0.685242D-03 + 26 -0.404350D-03 -0.101736D-03 0.272947D-03 -0.822585D-04 -0.249837D-03 + 27 -0.131942D-02 0.193931D-03 -0.474653D-03 -0.965651D-04 -0.599774D-04 + 28 0.143585D-01 0.100451D-02 -0.695184D-03 0.580881D-03 -0.373864D-03 + 29 -0.213795D-01 -0.348015D-02 0.112929D-03 -0.132570D-02 -0.166976D-02 + 30 -0.300107D-02 0.365774D-02 -0.736720D-03 -0.611387D-03 -0.350279D-03 + 31 -0.325823D-01 -0.266254D-02 0.135070D-04 -0.861649D-03 -0.810630D-03 + 32 -0.845524D-03 0.145429D-04 0.334573D-03 -0.491430D-03 0.315565D-03 + 33 0.297058D-03 -0.313785D-02 -0.285885D-03 0.489526D-03 -0.208276D-03 + 16 17 18 19 20 + 16 0.262254D+00 + 17 0.102057D+00 0.125887D+00 + 18 0.249718D-01 0.186670D-01 0.524393D-01 + 19 -0.221973D+00 -0.905744D-01 -0.323359D-01 0.580728D+00 + 20 -0.852352D-01 -0.960209D-01 -0.160628D-01 -0.281202D-01 0.531051D+00 + 21 -0.261283D-01 -0.130680D-01 -0.505322D-01 0.495459D-02 -0.524143D-02 + 22 -0.110113D-01 0.100366D-01 -0.245932D-01 -0.942887D-01 0.419233D-01 + 23 -0.406365D-02 0.692493D-02 -0.113103D-01 0.358268D-01 -0.762390D-01 + 24 0.247227D-04 0.100975D-02 -0.348323D-02 -0.894374D-01 0.744189D-01 + 25 -0.185648D-01 0.277910D-02 0.262594D-01 -0.114828D+00 0.281378D-01 + 26 -0.714533D-02 0.370505D-02 0.114870D-01 0.199438D-01 -0.504042D-01 + 27 -0.264382D-02 0.757381D-03 0.242764D-02 0.111795D+00 -0.332664D-01 + 28 0.182037D-01 -0.259509D-01 -0.167217D-02 -0.100969D+00 0.405891D-01 + 29 -0.193103D-01 -0.381972D-01 -0.244018D-02 0.119607D-01 -0.283160D+00 + 30 -0.112631D-02 -0.652439D-02 -0.121314D-02 -0.265770D-03 -0.205342D-01 + 31 -0.230289D-01 -0.529374D-02 -0.572971D-03 0.361191D-02 0.366364D-01 + 32 0.379593D-02 0.176960D-02 0.856192D-04 0.418156D-01 -0.199579D-01 + 33 0.976543D-04 -0.160710D-03 0.223309D-02 0.446546D-02 -0.939078D-03 + 21 22 23 24 25 + 21 0.574917D+00 + 22 -0.885393D-01 0.974181D-01 + 23 0.706278D-01 -0.501997D-01 0.101424D+00 + 24 -0.232098D+00 0.100002D+00 -0.839824D-01 0.240464D+00 + 25 0.112470D+00 0.835229D-02 -0.309217D-02 -0.137009D-01 0.123957D+00 + 26 -0.291729D-01 -0.700052D-02 0.326510D-02 0.702767D-02 -0.327775D-01 + 27 -0.231028D+00 0.155561D-01 -0.225644D-02 -0.190131D-01 -0.125699D+00 + 28 0.132590D-02 0.149283D-02 0.238040D-01 0.211192D-02 0.126243D-02 + 29 -0.197135D-01 0.329375D-02 -0.317105D-01 0.258480D-02 0.272153D-02 + 30 -0.610015D-01 -0.656756D-03 0.231241D-01 0.143722D-01 0.104771D-03 + 31 0.711463D-02 -0.340413D-02 -0.248592D-02 0.201576D-02 -0.402775D-02 + 32 -0.149960D-02 0.146040D-02 -0.406047D-02 -0.882767D-03 0.125234D-02 + 33 -0.486560D-02 -0.116558D-02 0.350973D-02 -0.715155D-03 0.153869D-02 + 26 27 28 29 30 + 26 0.712372D-01 + 27 0.440767D-01 0.241711D+00 + 28 0.279352D-01 0.252675D-02 0.581263D+00 + 29 -0.244156D-01 -0.102642D-01 -0.107154D+00 0.431754D+00 + 30 -0.283911D-01 0.718829D-02 -0.309629D-02 0.382633D-01 0.291769D-01 + 31 -0.183064D-02 -0.346313D-02 -0.454157D+00 0.811449D-01 0.250481D-02 + 32 -0.390378D-02 0.574669D-03 0.589778D-01 -0.493442D-01 -0.520434D-02 + 33 -0.445128D-02 -0.143492D-02 0.854544D-03 -0.509398D-02 0.921426D-02 + 31 32 33 + 31 0.468734D+00 + 32 -0.984193D-01 0.750976D-01 + 33 -0.357465D-02 0.691590D-02 -0.495740D-02 + Leave Link 716 at Thu Aug 8 19:54:59 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 16 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000021425 + Cycle 3 NS= 96 Truncation Error = 0.000000024 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000194 at pt 34 + Maximum DWI gradient std dev = 0.001054187 at pt 47 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.331356 + Old End Point Energy = -210.331356 + Corrected End Point Energy = -210.331355 + Predictor End-Start Dist. = 0.077105 + Old End-Start Dist. = 0.077105 + New End-Start Dist. = 0.077086 + New End-Old End Dist. = 0.000103 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 16 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.410784 -0.482313 0.037470 + 2 1 1.500718 -1.014334 0.982892 + 3 1 1.712240 -1.015056 -0.865766 + 4 7 1.207110 0.781104 0.073607 + 5 1 1.277561 1.200632 -0.852831 + 6 1 -0.378843 1.064007 0.198598 + 7 6 -1.328393 0.552382 0.040823 + 8 1 -1.784425 0.996669 -0.846623 + 9 1 -1.887372 0.798361 0.946434 + 10 8 -1.134279 -0.801581 -0.089450 + 11 1 -0.191084 -0.995859 -0.098000 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07709 + NET REACTION COORDINATE UP TO THIS POINT = 1.22084 + # OF POINTS ALONG THE PATH = 16 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 17 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 19:54:59 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.415930 -0.479875 0.037793 + 2 1 0 1.494184 -1.015728 0.982128 + 3 1 0 1.703680 -1.017780 -0.867104 + 4 7 0 1.211695 0.779804 0.073668 + 5 1 0 1.275868 1.197745 -0.853869 + 6 1 0 -0.388216 1.073664 0.200943 + 7 6 0 -1.331329 0.554288 0.041226 + 8 1 0 -1.793445 0.992236 -0.846258 + 9 1 0 -1.900199 0.792586 0.942641 + 10 8 0 -1.136631 -0.802960 -0.089675 + 11 1 0 -0.195757 -1.000057 -0.099711 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088591 0.000000 + 3 H 1.091320 1.861062 0.000000 + 4 N 1.276632 2.032002 2.087681 0.000000 + 5 H 1.905017 2.884096 2.256491 1.019372 0.000000 + 6 H 2.386429 2.918773 3.144979 1.631646 1.974133 + 7 C 2.935461 3.366566 3.536628 2.553209 2.830672 + 8 H 3.639883 4.264202 4.033669 3.149962 3.076195 + 9 H 3.665327 3.846218 4.420469 3.230969 3.671377 + 10 O 2.576082 2.848723 2.952611 2.836628 3.225983 + 11 H 1.699126 2.006620 2.048674 2.275716 2.750412 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.088449 0.000000 + 8 H 1.754403 1.092235 0.000000 + 9 H 1.707400 1.092222 1.803169 0.000000 + 10 O 2.041151 1.377376 2.055857 2.048042 0.000000 + 11 H 2.104222 1.930123 2.660671 2.684249 0.961349 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.8448576 4.8026094 3.7970372 + Leave Link 202 at Thu Aug 8 19:54:59 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 129.8244948253 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038348643 Hartrees. + Nuclear repulsion after empirical dispersion term = 129.8206599610 Hartrees. + Leave Link 301 at Thu Aug 8 19:54:59 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.15D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 19:54:59 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 19:54:59 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001449 -0.000324 -0.000163 + Rot= 1.000000 0.000015 0.000020 -0.000051 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.404626476062 + Leave Link 401 at Thu Aug 8 19:55:01 2024, MaxMem= 939524096 cpu: 16.5 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.332817595941 + DIIS: error= 6.63D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.332817595941 IErMin= 1 ErrMin= 6.63D-04 + ErrMax= 6.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 1.63D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.63D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=6.07D-05 MaxDP=2.41D-03 OVMax= 3.99D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 6.05D-05 CP: 9.99D-01 + E= -210.332931182406 Delta-E= -0.000113586465 Rises=F Damp=F + DIIS: error= 1.04D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.332931182406 IErMin= 2 ErrMin= 1.04D-04 + ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-06 BMatP= 1.63D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 + Coeff-Com: -0.255D-01 0.103D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.255D-01 0.103D+01 + Gap= 0.376 Goal= None Shift= 0.000 + RMSDP=1.50D-05 MaxDP=4.63D-04 DE=-1.14D-04 OVMax= 1.59D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.13D-05 CP: 9.99D-01 1.16D+00 + E= -210.332937460314 Delta-E= -0.000006277908 Rises=F Damp=F + DIIS: error= 9.91D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.332937460314 IErMin= 3 ErrMin= 9.91D-05 + ErrMax= 9.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-06 BMatP= 4.60D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.305D-01 0.448D+00 0.583D+00 + Coeff: -0.305D-01 0.448D+00 0.583D+00 + Gap= 0.376 Goal= None Shift= 0.000 + RMSDP=4.84D-06 MaxDP=3.59D-04 DE=-6.28D-06 OVMax= 8.84D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 4.51D-06 CP: 9.99D-01 1.18D+00 9.23D-01 + E= -210.332940033536 Delta-E= -0.000002573222 Rises=F Damp=F + DIIS: error= 3.22D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.332940033536 IErMin= 4 ErrMin= 3.22D-05 + ErrMax= 3.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-07 BMatP= 2.88D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.603D-02-0.490D-01 0.246D+00 0.809D+00 + Coeff: -0.603D-02-0.490D-01 0.246D+00 0.809D+00 + Gap= 0.376 Goal= None Shift= 0.000 + RMSDP=2.68D-06 MaxDP=9.85D-05 DE=-2.57D-06 OVMax= 3.56D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.34D-06 CP: 9.99D-01 1.20D+00 1.10D+00 1.03D+00 + E= -210.332940587449 Delta-E= -0.000000553913 Rises=F Damp=F + DIIS: error= 7.09D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.332940587449 IErMin= 5 ErrMin= 7.09D-06 + ErrMax= 7.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 4.40D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.224D-02-0.684D-01 0.539D-02 0.162D+00 0.899D+00 + Coeff: 0.224D-02-0.684D-01 0.539D-02 0.162D+00 0.899D+00 + Gap= 0.376 Goal= None Shift= 0.000 + RMSDP=1.07D-06 MaxDP=3.03D-05 DE=-5.54D-07 OVMax= 1.21D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 5.18D-07 CP: 9.99D-01 1.21D+00 1.16D+00 1.14D+00 1.21D+00 + E= -210.332940634530 Delta-E= -0.000000047081 Rises=F Damp=F + DIIS: error= 4.34D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.332940634530 IErMin= 6 ErrMin= 4.34D-06 + ErrMax= 4.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-09 BMatP= 2.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.159D-02-0.254D-01-0.199D-01-0.195D-01 0.419D+00 0.645D+00 + Coeff: 0.159D-02-0.254D-01-0.199D-01-0.195D-01 0.419D+00 0.645D+00 + Gap= 0.376 Goal= None Shift= 0.000 + RMSDP=3.09D-07 MaxDP=2.13D-05 DE=-4.71D-08 OVMax= 3.64D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.72D-07 CP: 9.99D-01 1.21D+00 1.17D+00 1.16D+00 1.35D+00 + CP: 9.91D-01 + E= -210.332940641091 Delta-E= -0.000000006562 Rises=F Damp=F + DIIS: error= 7.58D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.332940641091 IErMin= 7 ErrMin= 7.58D-07 + ErrMax= 7.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-10 BMatP= 6.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.233D-04 0.345D-02-0.394D-02-0.305D-01-0.228D-01 0.147D+00 + Coeff-Com: 0.906D+00 + Coeff: 0.233D-04 0.345D-02-0.394D-02-0.305D-01-0.228D-01 0.147D+00 + Coeff: 0.906D+00 + Gap= 0.376 Goal= None Shift= 0.000 + RMSDP=1.40D-07 MaxDP=4.36D-06 DE=-6.56D-09 OVMax= 1.38D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 6.75D-08 CP: 9.99D-01 1.21D+00 1.18D+00 1.17D+00 1.41D+00 + CP: 1.11D+00 1.19D+00 + E= -210.332940641698 Delta-E= -0.000000000607 Rises=F Damp=F + DIIS: error= 3.26D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.332940641698 IErMin= 8 ErrMin= 3.26D-07 + ErrMax= 3.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 3.69D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.172D-03 0.439D-02 0.131D-02-0.922D-02-0.553D-01-0.227D-01 + Coeff-Com: 0.330D+00 0.752D+00 + Coeff: -0.172D-03 0.439D-02 0.131D-02-0.922D-02-0.553D-01-0.227D-01 + Coeff: 0.330D+00 0.752D+00 + Gap= 0.376 Goal= None Shift= 0.000 + RMSDP=4.16D-08 MaxDP=1.94D-06 DE=-6.07D-10 OVMax= 5.16D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 2.13D-08 CP: 9.99D-01 1.21D+00 1.18D+00 1.17D+00 1.43D+00 + CP: 1.16D+00 1.31D+00 1.04D+00 + E= -210.332940641781 Delta-E= -0.000000000083 Rises=F Damp=F + DIIS: error= 8.07D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.332940641781 IErMin= 9 ErrMin= 8.07D-08 + ErrMax= 8.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-12 BMatP= 5.12D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.117D-05-0.355D-03 0.368D-03 0.185D-02 0.430D-02-0.119D-01 + Coeff-Com: -0.768D-01-0.241D-01 0.111D+01 + Coeff: 0.117D-05-0.355D-03 0.368D-03 0.185D-02 0.430D-02-0.119D-01 + Coeff: -0.768D-01-0.241D-01 0.111D+01 + Gap= 0.376 Goal= None Shift= 0.000 + RMSDP=1.56D-08 MaxDP=5.90D-07 DE=-8.27D-11 OVMax= 2.17D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 7.03D-09 CP: 9.99D-01 1.21D+00 1.18D+00 1.17D+00 1.43D+00 + CP: 1.16D+00 1.34D+00 1.16D+00 1.34D+00 + E= -210.332940641789 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 3.24D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.332940641789 IErMin=10 ErrMin= 3.24D-08 + ErrMax= 3.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-13 BMatP= 2.22D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.222D-04-0.626D-03-0.420D-04 0.152D-02 0.818D-02-0.150D-03 + Coeff-Com: -0.599D-01-0.898D-01 0.267D+00 0.874D+00 + Coeff: 0.222D-04-0.626D-03-0.420D-04 0.152D-02 0.818D-02-0.150D-03 + Coeff: -0.599D-01-0.898D-01 0.267D+00 0.874D+00 + Gap= 0.376 Goal= None Shift= 0.000 + RMSDP=4.84D-09 MaxDP=1.58D-07 DE=-8.30D-12 OVMax= 8.08D-07 + + SCF Done: E(RwB97XD) = -210.332940642 A.U. after 10 cycles + NFock= 10 Conv=0.48D-08 -V/T= 2.0029 + KE= 2.097165189933D+02 PE=-7.517181679842D+02 EE= 2.018480483881D+02 + Leave Link 502 at Thu Aug 8 19:55:48 2024, MaxMem= 939524096 cpu: 453.5 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18515213D+02 + + Leave Link 801 at Thu Aug 8 19:55:49 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 19:55:49 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 19:55:49 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 19:56:43 2024, MaxMem= 939524096 cpu: 542.4 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.73D-02 1.05D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.41D-02 5.01D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 8.07D-04 4.19D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 8.93D-06 5.19D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 7.12D-08 4.60D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.40D-10 3.24D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.05D-12 2.38D-07. + 7 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.99D-14 2.16D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.90D-16 3.15D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 + Solved reduced A of dimension 218 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 20:00:20 2024, MaxMem= 939524096 cpu: 2132.8 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 20:00:20 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 20:00:20 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 20:02:40 2024, MaxMem= 939524096 cpu: 1392.1 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.72045138D-01 5.36001795D-02-4.26247088D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.030341376 0.012966469 0.001918528 + 2 1 -0.002936094 -0.000637167 -0.000367084 + 3 1 -0.004069119 -0.001284956 -0.000612606 + 4 7 0.031881959 -0.007681929 0.000312112 + 5 1 -0.000700077 -0.001341436 -0.000495841 + 6 1 -0.004482019 0.004562873 0.001209631 + 7 6 -0.018388948 0.010720939 0.002331583 + 8 1 -0.004328967 -0.002131655 0.000146846 + 9 1 -0.006248716 -0.002811928 -0.001862279 + 10 8 -0.018877433 -0.010385081 -0.001722727 + 11 1 -0.002191964 -0.001976127 -0.000858161 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.031881959 RMS 0.009923200 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.201511D+00 + 2 -0.153480D+00 0.823196D+00 + 3 -0.520209D-01 -0.232779D-01 0.636643D+00 + 4 -0.415686D-01 0.174788D-01 -0.141293D-01 0.320659D-01 + 5 0.125724D-01 -0.104986D+00 0.990559D-01 -0.169018D-01 0.128876D+00 + 6 -0.999025D-02 0.106275D+00 -0.273035D+00 0.142990D-01 -0.121285D+00 + 7 -0.629768D-01 0.374087D-01 0.611057D-01 0.637097D-02 0.210897D-04 + 8 0.335072D-01 -0.106388D+00 -0.897418D-01 -0.285544D-02 0.841551D-02 + 9 0.569984D-01 -0.947273D-01 -0.250534D+00 0.732818D-02 -0.123167D-01 + 10 -0.754528D-01 0.726595D-01 0.116691D-01 -0.454985D-02 0.160472D-02 + 11 0.103449D+00 -0.577943D+00 -0.316287D-01 -0.110274D-02 -0.275247D-01 + 12 0.427891D-02 0.283383D-01 -0.116710D+00 -0.479165D-02 0.326556D-01 + 13 0.275719D-02 0.665324D-02 -0.384482D-02 0.156584D-01 0.450796D-02 + 14 -0.231149D-04 -0.286147D-01 0.469412D-01 0.284217D-02 -0.487280D-02 + 15 0.265812D-02 -0.134930D-01 -0.381210D-02 0.792534D-03 0.202607D-02 + 16 0.513903D-02 0.311526D-01 -0.427476D-03 -0.254799D-02 -0.104194D-02 + 17 0.516978D-02 0.124752D-02 -0.163729D-02 -0.102410D-02 -0.371226D-03 + 18 0.208585D-03 0.239451D-03 0.297258D-03 -0.262615D-03 0.217078D-03 + 19 -0.125949D-01 -0.993616D-02 0.131845D-03 0.172872D-03 0.655718D-05 + 20 -0.116326D-01 -0.270967D-01 -0.140921D-02 0.473832D-02 0.598955D-03 + 21 -0.181150D-02 -0.723047D-02 0.176033D-02 0.170989D-03 0.320222D-03 + 22 0.163438D-02 0.331623D-02 -0.295339D-03 -0.106006D-02 -0.235780D-03 + 23 -0.161919D-04 0.811239D-03 0.373478D-03 -0.265820D-03 -0.106496D-04 + 24 -0.126536D-04 -0.381893D-03 -0.711741D-04 0.145993D-03 -0.107017D-03 + 25 0.155405D-02 0.372245D-02 0.761192D-03 -0.535240D-03 -0.299308D-04 + 26 -0.173523D-03 0.100697D-02 -0.321908D-03 -0.109371D-03 -0.336117D-04 + 27 0.316316D-03 0.181218D-02 0.588857D-04 -0.217243D-03 -0.555163D-04 + 28 -0.342679D-01 -0.333985D-01 -0.345556D-02 0.388654D-02 0.833419D-03 + 29 0.210701D-01 0.168446D-01 0.210917D-02 -0.430544D-02 -0.289008D-03 + 30 0.192529D-02 0.291967D-02 -0.352425D-02 -0.110137D-02 -0.582582D-03 + 31 0.142651D-01 0.244230D-01 0.505532D-03 -0.789301D-02 -0.133661D-02 + 32 -0.104430D-01 0.192108D-02 -0.462993D-03 0.150552D-02 0.197587D-03 + 33 -0.255032D-02 -0.474379D-03 0.892637D-02 -0.223450D-02 0.722496D-04 + 6 7 8 9 10 + 6 0.277362D+00 + 7 -0.240317D-02 0.464867D-01 + 8 0.111173D-01 -0.423857D-01 0.122985D+00 + 9 -0.150354D-01 -0.651494D-01 0.110556D+00 0.254505D+00 + 10 -0.251161D-02 0.233448D-01 0.161403D-01 0.444845D-02 0.147756D+00 + 11 0.513935D-02 0.535052D-02 -0.272682D-01 -0.382952D-02 -0.725038D-01 + 12 0.102852D-01 0.432557D-02 -0.310697D-01 0.770645D-02 -0.321583D-01 + 13 0.653647D-03 -0.115661D-01 -0.232020D-02 -0.241562D-02 -0.416162D-01 + 14 -0.159363D-02 -0.219800D-02 0.203992D-02 -0.399224D-04 -0.510356D-02 + 15 0.222338D-02 -0.962865D-03 -0.114548D-02 0.409496D-02 0.228133D-01 + 16 0.550929D-03 -0.510934D-03 -0.232759D-02 -0.142431D-02 -0.533237D-02 + 17 0.209307D-04 0.894792D-03 -0.472784D-03 0.176723D-03 0.265007D-02 + 18 -0.609097D-04 0.381890D-03 -0.468752D-03 -0.109568D-03 0.183985D-02 + 19 -0.104967D-03 0.113052D-02 0.584687D-03 0.127111D-03 -0.393288D-01 + 20 0.629812D-03 0.910212D-03 0.804822D-03 0.200368D-03 -0.247591D-01 + 21 -0.286003D-03 0.116337D-02 0.532830D-03 0.355886D-03 -0.109085D-01 + 22 0.758020D-04 0.417762D-03 0.128722D-03 -0.180429D-04 0.571041D-03 + 23 -0.240645D-03 0.116041D-03 0.173347D-04 0.827287D-04 0.301311D-03 + 24 -0.105452D-04 0.981356D-04 0.273338D-04 -0.783965D-05 -0.973933D-03 + 25 0.112581D-03 -0.132662D-03 -0.209675D-03 -0.245782D-03 0.224221D-02 + 26 -0.517123D-04 -0.139189D-04 -0.525522D-04 0.148339D-03 0.737416D-03 + 27 0.150153D-04 -0.226505D-03 -0.148484D-04 -0.579540D-04 0.242252D-02 + 28 0.754224D-03 0.258360D-02 0.998230D-03 0.133295D-03 -0.160543D-01 + 29 -0.101484D-02 -0.875711D-03 0.236882D-04 0.614847D-03 0.917271D-02 + 30 0.131252D-02 -0.179286D-03 0.438488D-03 0.118522D-02 0.240819D-02 + 31 -0.143617D-02 -0.514778D-02 -0.126055D-02 0.217755D-03 0.842027D-02 + 32 0.100345D-02 0.771934D-03 -0.105585D-03 -0.865991D-03 -0.899624D-03 + 33 -0.276985D-02 0.184658D-02 -0.231810D-03 -0.210332D-02 0.950901D-03 + 11 12 13 14 15 + 11 0.731753D+00 + 12 -0.133113D+00 0.458789D+00 + 13 -0.130790D-01 0.252980D-01 0.377363D-01 + 14 -0.921796D-01 0.105036D+00 0.550749D-02 0.123628D+00 + 15 0.163033D+00 -0.361655D+00 -0.242491D-01 -0.150285D+00 0.359305D+00 + 16 -0.177618D-01 0.651201D-02 -0.324270D-02 -0.889877D-03 -0.544689D-03 + 17 -0.492515D-02 0.286786D-03 -0.150000D-02 0.946987D-03 0.456735D-03 + 18 0.544722D-03 -0.244019D-03 0.535827D-02 -0.977739D-03 -0.159579D-02 + 19 0.181293D-01 -0.407805D-03 0.984790D-03 0.882290D-04 0.106090D-02 + 20 0.199612D-01 0.131026D-02 -0.480873D-03 0.769643D-03 0.794236D-03 + 21 0.345890D-02 0.833746D-03 0.917362D-03 0.108215D-02 0.190651D-02 + 22 -0.292326D-02 -0.519432D-03 -0.396841D-03 0.181685D-03 0.218343D-03 + 23 -0.582360D-03 -0.598278D-04 -0.337214D-04 0.142022D-03 0.149503D-03 + 24 0.263137D-03 0.403914D-03 -0.266625D-03 0.412756D-04 0.128341D-03 + 25 -0.236832D-02 -0.949618D-03 0.292632D-03 -0.157414D-03 -0.666580D-03 + 26 -0.336514D-03 -0.114708D-03 0.286805D-03 -0.833083D-04 -0.253754D-03 + 27 -0.128280D-02 0.161085D-03 -0.457698D-03 -0.968064D-04 -0.607253D-04 + 28 0.135826D-01 0.902419D-03 -0.657556D-03 0.569535D-03 -0.355914D-03 + 29 -0.200725D-01 -0.331173D-02 0.149588D-03 -0.128595D-02 -0.159894D-02 + 30 -0.291550D-02 0.354567D-02 -0.695938D-03 -0.609079D-03 -0.333223D-03 + 31 -0.307725D-01 -0.249013D-02 0.500918D-04 -0.817144D-03 -0.764037D-03 + 32 -0.882798D-03 0.421769D-04 0.308717D-03 -0.490074D-03 0.316286D-03 + 33 0.329760D-03 -0.311596D-02 -0.297487D-03 0.502024D-03 -0.200895D-03 + 16 17 18 19 20 + 16 0.264319D+00 + 17 0.105734D+00 0.127372D+00 + 18 0.262984D-01 0.194156D-01 0.525338D-01 + 19 -0.225421D+00 -0.936845D-01 -0.332041D-01 0.586728D+00 + 20 -0.899351D-01 -0.990660D-01 -0.168275D-01 -0.222026D-01 0.526571D+00 + 21 -0.274868D-01 -0.139151D-01 -0.510193D-01 0.569534D-02 -0.518322D-02 + 22 -0.107388D-01 0.998034D-02 -0.245957D-01 -0.959231D-01 0.413431D-01 + 23 -0.412304D-02 0.704403D-02 -0.115592D-01 0.354530D-01 -0.751836D-01 + 24 0.615347D-04 0.972020D-03 -0.340602D-02 -0.905118D-01 0.733977D-01 + 25 -0.181822D-01 0.271482D-02 0.261580D-01 -0.117669D+00 0.270818D-01 + 26 -0.722730D-02 0.373348D-02 0.117300D-01 0.190787D-01 -0.497911D-01 + 27 -0.277659D-02 0.816168D-03 0.270431D-02 0.113172D+00 -0.318783D-01 + 28 0.176906D-01 -0.257248D-01 -0.159145D-02 -0.101003D+00 0.409080D-01 + 29 -0.170900D-01 -0.374172D-01 -0.239657D-02 0.106079D-01 -0.278229D+00 + 30 -0.871108D-03 -0.647570D-02 -0.129091D-02 -0.442988D-03 -0.201070D-01 + 31 -0.211723D-01 -0.521004D-02 -0.591209D-03 0.292304D-02 0.340288D-01 + 32 0.351040D-02 0.190789D-02 0.828799D-04 0.418749D-01 -0.193395D-01 + 33 0.108105D-03 -0.116927D-03 0.219119D-02 0.448477D-02 -0.927251D-03 + 21 22 23 24 25 + 21 0.573154D+00 + 22 -0.896101D-01 0.987903D-01 + 23 0.695316D-01 -0.499012D-01 0.100338D+00 + 24 -0.231856D+00 0.101017D+00 -0.827744D-01 0.240521D+00 + 25 0.113692D+00 0.856370D-02 -0.298775D-02 -0.136990D-01 0.126602D+00 + 26 -0.276809D-01 -0.694409D-02 0.318358D-02 0.692067D-02 -0.320474D-01 + 27 -0.229235D+00 0.157307D-01 -0.209267D-02 -0.192696D-01 -0.127051D+00 + 28 0.144894D-02 0.130830D-02 0.238375D-01 0.215247D-02 0.996792D-03 + 29 -0.194371D-01 0.361472D-02 -0.316800D-01 0.253142D-02 0.305393D-02 + 30 -0.604775D-01 -0.840968D-03 0.230550D-01 0.142656D-01 0.344345D-03 + 31 0.672842D-02 -0.316671D-02 -0.238020D-02 0.198865D-02 -0.373226D-02 + 32 -0.147906D-02 0.143946D-02 -0.407994D-02 -0.890231D-03 0.122747D-02 + 33 -0.513654D-02 -0.116256D-02 0.353449D-02 -0.697753D-03 0.154358D-02 + 26 27 28 29 30 + 26 0.706637D-01 + 27 0.423477D-01 0.240032D+00 + 28 0.281241D-01 0.248438D-02 0.587789D+00 + 29 -0.243386D-01 -0.101362D-01 -0.111263D+00 0.426687D+00 + 30 -0.282341D-01 0.706915D-02 -0.406066D-02 0.379247D-01 0.284216D-01 + 31 -0.171138D-02 -0.339639D-02 -0.462272D+00 0.858653D-01 0.351450D-02 + 32 -0.395205D-02 0.581043D-03 0.615329D-01 -0.502435D-01 -0.541386D-02 + 33 -0.448964D-02 -0.141738D-02 0.158785D-02 -0.528481D-02 0.982614D-02 + 31 32 33 + 31 0.477726D+00 + 32 -0.100829D+00 0.750669D-01 + 33 -0.427692D-02 0.708629D-02 -0.550202D-02 + Leave Link 716 at Thu Aug 8 20:02:40 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 17 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000020963 + Cycle 3 NS= 96 Truncation Error = 0.000000027 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000115 at pt 34 + Maximum DWI gradient std dev = 0.000937998 at pt 71 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.332941 + Old End Point Energy = -210.332941 + Corrected End Point Energy = -210.332940 + Predictor End-Start Dist. = 0.077104 + Old End-Start Dist. = 0.077104 + New End-Start Dist. = 0.077085 + New End-Old End Dist. = 0.000091 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 17 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.415930 -0.479881 0.037792 + 2 1 1.494188 -1.015721 0.982119 + 3 1 1.703677 -1.017767 -0.867090 + 4 7 1.211695 0.779806 0.073668 + 5 1 1.275868 1.197744 -0.853863 + 6 1 -0.388208 1.073673 0.200947 + 7 6 -1.331331 0.554288 0.041226 + 8 1 -1.793438 0.992234 -0.846254 + 9 1 -1.900185 0.792586 0.942631 + 10 8 -1.136633 -0.802959 -0.089675 + 11 1 -0.195733 -1.000062 -0.099712 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07708 + NET REACTION COORDINATE UP TO THIS POINT = 1.29792 + # OF POINTS ALONG THE PATH = 17 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 18 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 20:02:40 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.421215 -0.477824 0.038131 + 2 1 0 1.488724 -1.016973 0.981442 + 3 1 0 1.695628 -1.020372 -0.868349 + 4 7 0 1.216516 0.778823 0.073701 + 5 1 0 1.274701 1.195143 -0.854898 + 6 1 0 -0.397299 1.082637 0.203533 + 7 6 0 -1.334711 0.556065 0.041623 + 8 1 0 -1.802161 0.987971 -0.846051 + 9 1 0 -1.913014 0.786869 0.938870 + 10 8 0 -1.139145 -0.804263 -0.089894 + 11 1 0 -0.200223 -1.003886 -0.101516 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088611 0.000000 + 3 H 1.091498 1.861330 0.000000 + 4 N 1.273706 2.030510 2.086650 0.000000 + 5 H 1.902047 2.882951 2.255186 1.019316 0.000000 + 6 H 2.401955 2.927557 3.154666 1.647288 1.982048 + 7 C 2.943478 3.365931 3.534990 2.561134 2.832172 + 8 H 3.649724 4.264910 4.033418 3.162610 3.083842 + 9 H 3.678024 3.850647 4.422042 3.246928 3.680464 + 10 O 2.584259 2.845822 2.947649 2.842897 3.226376 + 11 H 1.710352 2.006368 2.045130 2.283835 2.752946 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.087305 0.000000 + 8 H 1.756197 1.092254 0.000000 + 9 H 1.710436 1.092134 1.799631 0.000000 + 10 O 2.048615 1.380592 2.055107 2.046687 0.000000 + 11 H 2.117893 1.934166 2.662336 2.687538 0.959979 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.8379217 4.7760014 3.7796905 + Leave Link 202 at Thu Aug 8 20:02:40 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 129.6627951281 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038411704 Hartrees. + Nuclear repulsion after empirical dispersion term = 129.6589539577 Hartrees. + Leave Link 301 at Thu Aug 8 20:02:40 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.15D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 20:02:40 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 20:02:40 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001370 -0.000311 -0.000158 + Rot= 1.000000 0.000009 0.000022 -0.000054 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.406086564636 + Leave Link 401 at Thu Aug 8 20:02:42 2024, MaxMem= 939524096 cpu: 17.1 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.334299288326 + DIIS: error= 6.42D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.334299288326 IErMin= 1 ErrMin= 6.42D-04 + ErrMax= 6.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 1.43D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.42D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=5.63D-05 MaxDP=2.18D-03 OVMax= 3.74D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 5.61D-05 CP: 9.99D-01 + E= -210.334397714052 Delta-E= -0.000098425725 Rises=F Damp=F + DIIS: error= 9.50D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.334397714052 IErMin= 2 ErrMin= 9.50D-05 + ErrMax= 9.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-06 BMatP= 1.43D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.284D-01 0.103D+01 + Coeff: -0.284D-01 0.103D+01 + Gap= 0.377 Goal= None Shift= 0.000 + RMSDP=1.38D-05 MaxDP=4.08D-04 DE=-9.84D-05 OVMax= 1.47D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.02D-05 CP: 9.99D-01 1.16D+00 + E= -210.334403134441 Delta-E= -0.000005420389 Rises=F Damp=F + DIIS: error= 8.91D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.334403134441 IErMin= 3 ErrMin= 8.91D-05 + ErrMax= 8.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-06 BMatP= 3.79D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.305D-01 0.442D+00 0.589D+00 + Coeff: -0.305D-01 0.442D+00 0.589D+00 + Gap= 0.377 Goal= None Shift= 0.000 + RMSDP=4.33D-06 MaxDP=3.23D-04 DE=-5.42D-06 OVMax= 8.02D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 4.04D-06 CP: 9.99D-01 1.19D+00 9.28D-01 + E= -210.334405168329 Delta-E= -0.000002033888 Rises=F Damp=F + DIIS: error= 2.91D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.334405168329 IErMin= 4 ErrMin= 2.91D-05 + ErrMax= 2.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-07 BMatP= 2.28D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.567D-02-0.510D-01 0.252D+00 0.804D+00 + Coeff: -0.567D-02-0.510D-01 0.252D+00 0.804D+00 + Gap= 0.377 Goal= None Shift= 0.000 + RMSDP=2.42D-06 MaxDP=9.02D-05 DE=-2.03D-06 OVMax= 3.30D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.20D-06 CP: 9.99D-01 1.21D+00 1.11D+00 1.01D+00 + E= -210.334405628190 Delta-E= -0.000000459861 Rises=F Damp=F + DIIS: error= 6.24D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.334405628190 IErMin= 5 ErrMin= 6.24D-06 + ErrMax= 6.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 3.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.234D-02-0.674D-01 0.414D-02 0.157D+00 0.904D+00 + Coeff: 0.234D-02-0.674D-01 0.414D-02 0.157D+00 0.904D+00 + Gap= 0.377 Goal= None Shift= 0.000 + RMSDP=9.44D-07 MaxDP=2.61D-05 DE=-4.60D-07 OVMax= 1.14D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 4.48D-07 CP: 9.99D-01 1.21D+00 1.17D+00 1.13D+00 1.22D+00 + E= -210.334405665449 Delta-E= -0.000000037259 Rises=F Damp=F + DIIS: error= 3.73D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.334405665449 IErMin= 6 ErrMin= 3.73D-06 + ErrMax= 3.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-09 BMatP= 1.72D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.154D-02-0.250D-01-0.192D-01-0.143D-01 0.418D+00 0.639D+00 + Coeff: 0.154D-02-0.250D-01-0.192D-01-0.143D-01 0.418D+00 0.639D+00 + Gap= 0.377 Goal= None Shift= 0.000 + RMSDP=2.59D-07 MaxDP=1.81D-05 DE=-3.73D-08 OVMax= 3.19D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.52D-07 CP: 9.99D-01 1.21D+00 1.18D+00 1.15D+00 1.34D+00 + CP: 9.86D-01 + E= -210.334405670294 Delta-E= -0.000000004845 Rises=F Damp=F + DIIS: error= 6.63D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.334405670294 IErMin= 7 ErrMin= 6.63D-07 + ErrMax= 6.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-10 BMatP= 4.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.256D-05 0.369D-02-0.377D-02-0.294D-01-0.279D-01 0.149D+00 + Coeff-Com: 0.909D+00 + Coeff: -0.256D-05 0.369D-02-0.377D-02-0.294D-01-0.279D-01 0.149D+00 + Coeff: 0.909D+00 + Gap= 0.377 Goal= None Shift= 0.000 + RMSDP=1.21D-07 MaxDP=3.64D-06 DE=-4.85D-09 OVMax= 1.05D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 5.91D-08 CP: 9.99D-01 1.21D+00 1.18D+00 1.15D+00 1.40D+00 + CP: 1.11D+00 1.19D+00 + E= -210.334405670746 Delta-E= -0.000000000452 Rises=F Damp=F + DIIS: error= 2.88D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.334405670746 IErMin= 8 ErrMin= 2.88D-07 + ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-11 BMatP= 2.88D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.160D-03 0.414D-02 0.107D-02-0.948D-02-0.530D-01-0.150D-01 + Coeff-Com: 0.332D+00 0.741D+00 + Coeff: -0.160D-03 0.414D-02 0.107D-02-0.948D-02-0.530D-01-0.150D-01 + Coeff: 0.332D+00 0.741D+00 + Gap= 0.377 Goal= None Shift= 0.000 + RMSDP=3.34D-08 MaxDP=1.47D-06 DE=-4.52D-10 OVMax= 3.68D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.77D-08 CP: 9.99D-01 1.21D+00 1.18D+00 1.15D+00 1.41D+00 + CP: 1.15D+00 1.29D+00 1.02D+00 + E= -210.334405670799 Delta-E= -0.000000000053 Rises=F Damp=F + DIIS: error= 6.73D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.334405670799 IErMin= 9 ErrMin= 6.73D-08 + ErrMax= 6.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 3.71D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.804D-05-0.650D-04 0.406D-03 0.105D-02 0.596D-03-0.123D-01 + Coeff-Com: -0.491D-01 0.286D-01 0.103D+01 + Coeff: -0.804D-05-0.650D-04 0.406D-03 0.105D-02 0.596D-03-0.123D-01 + Coeff: -0.491D-01 0.286D-01 0.103D+01 + Gap= 0.377 Goal= None Shift= 0.000 + RMSDP=1.15D-08 MaxDP=4.69D-07 DE=-5.32D-11 OVMax= 1.38D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.28D-09 CP: 9.99D-01 1.21D+00 1.18D+00 1.15D+00 1.42D+00 + CP: 1.16D+00 1.32D+00 1.13D+00 1.27D+00 + E= -210.334405670797 Delta-E= 0.000000000002 Rises=F Damp=F + DIIS: error= 2.27D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -210.334405670799 IErMin=10 ErrMin= 2.27D-08 + ErrMax= 2.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-13 BMatP= 1.43D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.174D-04-0.504D-03 0.127D-04 0.131D-02 0.673D-02-0.154D-02 + Coeff-Com: -0.518D-01-0.712D-01 0.257D+00 0.860D+00 + Coeff: 0.174D-04-0.504D-03 0.127D-04 0.131D-02 0.673D-02-0.154D-02 + Coeff: -0.518D-01-0.712D-01 0.257D+00 0.860D+00 + Gap= 0.377 Goal= None Shift= 0.000 + RMSDP=3.48D-09 MaxDP=1.41D-07 DE= 1.93D-12 OVMax= 5.57D-07 + + SCF Done: E(RwB97XD) = -210.334405671 A.U. after 10 cycles + NFock= 10 Conv=0.35D-08 -V/T= 2.0029 + KE= 2.097171531495D+02 PE=-7.514001951345D+02 EE= 2.016896823564D+02 + Leave Link 502 at Thu Aug 8 20:03:34 2024, MaxMem= 939524096 cpu: 500.7 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18216047D+02 + + Leave Link 801 at Thu Aug 8 20:03:34 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 20:03:35 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 20:03:35 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 20:04:31 2024, MaxMem= 939524096 cpu: 556.4 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.77D-02 1.05D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.43D-02 4.96D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 8.26D-04 4.45D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 9.13D-06 5.45D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 7.27D-08 4.82D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.49D-10 3.21D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.10D-12 2.41D-07. + 7 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 3.04D-14 2.32D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.14D-16 3.37D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.67D-15 + Solved reduced A of dimension 218 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 20:08:04 2024, MaxMem= 939524096 cpu: 2097.7 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 20:08:04 2024, MaxMem= 939524096 cpu: 2.7 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 20:08:04 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 20:10:33 2024, MaxMem= 939524096 cpu: 1478.7 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.69337933D-01 4.79655000D-02-4.28195280D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.028712770 0.010025853 0.001847244 + 2 1 -0.002202005 -0.000520726 -0.000293944 + 3 1 -0.003502668 -0.001127585 -0.000526054 + 4 7 0.030998633 -0.005208413 0.000114402 + 5 1 -0.000405969 -0.001114076 -0.000455911 + 6 1 -0.004072013 0.003884928 0.001220448 + 7 6 -0.019365554 0.009158060 0.002118757 + 8 1 -0.003848790 -0.001875690 0.000059002 + 9 1 -0.005763804 -0.002558118 -0.001701501 + 10 8 -0.018598961 -0.009034829 -0.001546324 + 11 1 -0.001951640 -0.001629404 -0.000836118 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.030998633 RMS 0.009425453 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.199443D+00 + 2 -0.150509D+00 0.837356D+00 + 3 -0.511057D-01 -0.228388D-01 0.636028D+00 + 4 -0.415369D-01 0.155255D-01 -0.116197D-01 0.315893D-01 + 5 0.111977D-01 -0.105866D+00 0.994942D-01 -0.155283D-01 0.129742D+00 + 6 -0.809873D-02 0.106543D+00 -0.272560D+00 0.121115D-01 -0.121757D+00 + 7 -0.618477D-01 0.352729D-01 0.580292D-01 0.648060D-02 0.118585D-03 + 8 0.318209D-01 -0.107527D+00 -0.905486D-01 -0.270319D-02 0.847555D-02 + 9 0.544781D-01 -0.954733D-01 -0.250850D+00 0.699576D-02 -0.124171D-01 + 10 -0.741209D-01 0.758262D-01 0.117023D-01 -0.483854D-02 0.150342D-02 + 11 0.104140D+00 -0.590209D+00 -0.319384D-01 -0.738703D-03 -0.275978D-01 + 12 0.400281D-02 0.282708D-01 -0.116105D+00 -0.481120D-02 0.327690D-01 + 13 0.285701D-02 0.663703D-02 -0.414851D-02 0.158320D-01 0.439092D-02 + 14 0.102233D-03 -0.288862D-01 0.471317D-01 0.296508D-02 -0.486043D-02 + 15 0.272502D-02 -0.135187D-01 -0.400301D-02 0.721172D-03 0.202386D-02 + 16 0.434904D-02 0.290850D-01 -0.510423D-03 -0.221375D-02 -0.963868D-03 + 17 0.479390D-02 0.118598D-02 -0.155929D-02 -0.991118D-03 -0.347411D-03 + 18 0.158944D-03 0.233818D-03 0.247822D-03 -0.254843D-03 0.214952D-03 + 19 -0.118699D-01 -0.906493D-02 0.224420D-03 0.784399D-04 0.516364D-05 + 20 -0.106705D-01 -0.254746D-01 -0.131985D-02 0.443949D-02 0.507817D-03 + 21 -0.165319D-02 -0.689594D-02 0.168202D-02 0.128070D-03 0.296825D-03 + 22 0.151083D-02 0.309592D-02 -0.260112D-03 -0.100142D-02 -0.221145D-03 + 23 -0.415901D-04 0.736302D-03 0.374633D-03 -0.251135D-03 -0.503334D-05 + 24 -0.110628D-04 -0.374303D-03 -0.669617D-04 0.141265D-03 -0.105136D-03 + 25 0.141790D-02 0.344776D-02 0.716996D-03 -0.500043D-03 -0.191757D-04 + 26 -0.202133D-03 0.912213D-03 -0.326939D-03 -0.100715D-03 -0.268105D-04 + 27 0.290993D-03 0.175645D-02 0.569659D-04 -0.208704D-03 -0.521810D-04 + 28 -0.323366D-01 -0.316839D-01 -0.328964D-02 0.363774D-02 0.724492D-03 + 29 0.197632D-01 0.156206D-01 0.197668D-02 -0.404840D-02 -0.216389D-03 + 30 0.186259D-02 0.280027D-02 -0.349288D-02 -0.107442D-02 -0.582226D-03 + 31 0.121341D-01 0.223678D-01 0.261128D-03 -0.752750D-02 -0.120782D-02 + 32 -0.103946D-01 0.215087D-02 -0.445242D-03 0.143144D-02 0.194571D-03 + 33 -0.264988D-02 -0.502909D-03 0.906255D-02 -0.212889D-02 0.114935D-03 + 6 7 8 9 10 + 6 0.276869D+00 + 7 -0.214617D-02 0.448210D-01 + 8 0.112020D-01 -0.406328D-01 0.124120D+00 + 9 -0.150768D-01 -0.623504D-01 0.111476D+00 0.254812D+00 + 10 -0.258849D-02 0.238234D-01 0.157306D-01 0.429765D-02 0.144106D+00 + 11 0.523287D-02 0.580228D-02 -0.273373D-01 -0.388306D-02 -0.761880D-01 + 12 0.103054D-01 0.441915D-02 -0.312148D-01 0.772798D-02 -0.299811D-01 + 13 0.808388D-03 -0.117153D-01 -0.229363D-02 -0.230980D-02 -0.413845D-01 + 14 -0.156069D-02 -0.226229D-02 0.204515D-02 -0.121345D-04 -0.440260D-02 + 15 0.225127D-02 -0.918624D-03 -0.115199D-02 0.415123D-02 0.205861D-01 + 16 0.534663D-03 -0.433532D-03 -0.219179D-02 -0.134507D-02 -0.463139D-02 + 17 0.803850D-05 0.914959D-03 -0.421720D-03 0.179685D-03 0.203475D-02 + 18 -0.532405D-04 0.377301D-03 -0.442122D-03 -0.103117D-03 0.166700D-02 + 19 -0.109456D-03 0.107005D-02 0.548385D-03 0.955919D-04 -0.375153D-01 + 20 0.655182D-03 0.711813D-03 0.672543D-03 0.110020D-03 -0.227040D-01 + 21 -0.273867D-03 0.109696D-02 0.507126D-03 0.332583D-03 -0.102251D-01 + 22 0.691424D-04 0.427148D-03 0.138404D-03 -0.162200D-04 0.361485D-03 + 23 -0.240905D-03 0.125480D-03 0.259000D-04 0.864141D-04 0.198499D-03 + 24 -0.108748D-04 0.963590D-04 0.270643D-04 -0.100333D-04 -0.972484D-03 + 25 0.107271D-03 -0.883545D-04 -0.184937D-03 -0.227888D-03 0.187683D-02 + 26 -0.530421D-04 0.849820D-05 -0.390983D-04 0.155027D-03 0.575749D-03 + 27 0.132176D-04 -0.208852D-03 -0.113542D-04 -0.528566D-04 0.231428D-02 + 28 0.777558D-03 0.243198D-02 0.883189D-03 0.493329D-04 -0.151789D-01 + 29 -0.102799D-02 -0.772625D-03 0.977338D-04 0.662953D-03 0.818127D-02 + 30 0.129776D-02 -0.156749D-03 0.455026D-03 0.118681D-02 0.223936D-02 + 31 -0.146565D-02 -0.496931D-02 -0.111515D-02 0.332938D-03 0.750218D-02 + 32 0.999110D-03 0.713213D-03 -0.111989D-03 -0.885007D-03 -0.755924D-03 + 33 -0.276222D-02 0.176188D-02 -0.298902D-03 -0.211860D-02 0.960455D-03 + 11 12 13 14 15 + 11 0.743053D+00 + 12 -0.132580D+00 0.458754D+00 + 13 -0.121297D-01 0.235236D-01 0.373168D-01 + 14 -0.916555D-01 0.104558D+00 0.454481D-02 0.123346D+00 + 15 0.162820D+00 -0.362364D+00 -0.222172D-01 -0.150058D+00 0.360136D+00 + 16 -0.168722D-01 0.616932D-02 -0.319739D-02 -0.812778D-03 -0.382218D-03 + 17 -0.446364D-02 0.244463D-03 -0.136559D-02 0.932385D-03 0.438635D-03 + 18 0.520672D-03 -0.898202D-04 0.515496D-02 -0.965569D-03 -0.157818D-02 + 19 0.171009D-01 -0.377939D-03 0.906251D-03 0.582797D-04 0.984944D-03 + 20 0.188177D-01 0.121377D-02 -0.510822D-03 0.766262D-03 0.779867D-03 + 21 0.328655D-02 0.917352D-03 0.849789D-03 0.105481D-02 0.185500D-02 + 22 -0.273247D-02 -0.487060D-03 -0.389082D-03 0.175734D-03 0.212209D-03 + 23 -0.530007D-03 -0.461528D-04 -0.382458D-04 0.136815D-03 0.145177D-03 + 24 0.270341D-03 0.377170D-03 -0.254431D-03 0.423268D-04 0.124970D-03 + 25 -0.215033D-02 -0.941806D-03 0.315032D-03 -0.151170D-03 -0.649459D-03 + 26 -0.271542D-03 -0.124843D-03 0.300086D-03 -0.845868D-04 -0.257361D-03 + 27 -0.124650D-02 0.131109D-03 -0.440901D-03 -0.970455D-04 -0.618710D-04 + 28 0.128592D-01 0.803887D-03 -0.626808D-03 0.560254D-03 -0.336909D-03 + 29 -0.188735D-01 -0.315334D-02 0.187714D-03 -0.124961D-02 -0.153504D-02 + 30 -0.282869D-02 0.343956D-02 -0.659083D-03 -0.607206D-03 -0.317878D-03 + 31 -0.290911D-01 -0.231975D-02 0.859631D-04 -0.777554D-03 -0.725045D-03 + 32 -0.932810D-03 0.626045D-04 0.277448D-03 -0.490184D-03 0.314031D-03 + 33 0.346341D-03 -0.309434D-02 -0.306881D-03 0.513866D-03 -0.193487D-03 + 16 17 18 19 20 + 16 0.264524D+00 + 17 0.109026D+00 0.128641D+00 + 18 0.275954D-01 0.201163D-01 0.526610D-01 + 19 -0.227761D+00 -0.963371D-01 -0.340194D-01 0.591511D+00 + 20 -0.939537D-01 -0.101740D+00 -0.175413D-01 -0.170011D-01 0.522107D+00 + 21 -0.287188D-01 -0.147105D-01 -0.515191D-01 0.625727D-02 -0.520016D-02 + 22 -0.104703D-01 0.990214D-02 -0.245701D-01 -0.973483D-01 0.407762D-01 + 23 -0.416812D-02 0.714176D-02 -0.117875D-01 0.350719D-01 -0.741889D-01 + 24 0.100501D-03 0.938402D-03 -0.333557D-02 -0.914651D-01 0.724645D-01 + 25 -0.178207D-01 0.263548D-02 0.260186D-01 -0.120383D+00 0.260916D-01 + 26 -0.729894D-02 0.374705D-02 0.119462D-01 0.182494D-01 -0.491930D-01 + 27 -0.291132D-02 0.868669D-03 0.297399D-02 0.114495D+00 -0.305508D-01 + 28 0.171792D-01 -0.254843D-01 -0.151799D-02 -0.101033D+00 0.411880D-01 + 29 -0.151322D-01 -0.366861D-01 -0.236328D-02 0.948241D-02 -0.273530D+00 + 30 -0.647873D-03 -0.644275D-02 -0.135529D-02 -0.585558D-03 -0.197058D-01 + 31 -0.195242D-01 -0.512860D-02 -0.609859D-03 0.234556D-02 0.316331D-01 + 32 0.328303D-02 0.201114D-02 0.677780D-04 0.418867D-01 -0.187444D-01 + 33 0.115824D-03 -0.816425D-04 0.215150D-02 0.450006D-02 -0.905433D-03 + 21 22 23 24 25 + 21 0.571640D+00 + 22 -0.905646D-01 0.999703D-01 + 23 0.685264D-01 -0.495867D-01 0.993222D-01 + 24 -0.231718D+00 0.101900D+00 -0.816696D-01 0.240663D+00 + 25 0.114883D+00 0.875313D-02 -0.288499D-02 -0.136803D-01 0.129148D+00 + 26 -0.262553D-01 -0.688926D-02 0.311122D-02 0.682277D-02 -0.313550D-01 + 27 -0.227533D+00 0.158973D-01 -0.193872D-02 -0.195102D-01 -0.128344D+00 + 28 0.157410D-02 0.113632D-02 0.238548D-01 0.218341D-02 0.745616D-03 + 29 -0.191493D-01 0.391998D-02 -0.316584D-01 0.248019D-02 0.336392D-02 + 30 -0.599942D-01 -0.102015D-02 0.229943D-01 0.141658D-01 0.571682D-03 + 31 0.637291D-02 -0.295011D-02 -0.227987D-02 0.196210D-02 -0.346368D-02 + 32 -0.146053D-02 0.142123D-02 -0.409182D-02 -0.896636D-03 0.120690D-02 + 33 -0.538982D-02 -0.116009D-02 0.355583D-02 -0.679999D-03 0.154660D-02 + 26 27 28 29 30 + 26 0.701054D-01 + 27 0.407003D-01 0.238429D+00 + 28 0.283120D-01 0.245038D-02 0.593340D+00 + 29 -0.242637D-01 -0.100140D-01 -0.114933D+00 0.421845D+00 + 30 -0.280813D-01 0.695331D-02 -0.508058D-02 0.376167D-01 0.277830D-01 + 31 -0.159970D-02 -0.333402D-02 -0.469295D+00 0.899878D-01 0.455078D-02 + 32 -0.399716D-02 0.585188D-03 0.637195D-01 -0.510858D-01 -0.561831D-02 + 33 -0.452552D-02 -0.140053D-02 0.238645D-02 -0.549358D-02 0.103340D-01 + 31 32 33 + 31 0.485662D+00 + 32 -0.102789D+00 0.750976D-01 + 33 -0.502553D-02 0.727702D-02 -0.590905D-02 + Leave Link 716 at Thu Aug 8 20:10:33 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 18 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000020296 + Cycle 3 NS= 96 Truncation Error = 0.000000028 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000067 at pt 34 + Maximum DWI gradient std dev = 0.000891780 at pt 71 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.334406 + Old End Point Energy = -210.334406 + Corrected End Point Energy = -210.334405 + Predictor End-Start Dist. = 0.077104 + Old End-Start Dist. = 0.077104 + New End-Start Dist. = 0.077084 + New End-Old End Dist. = 0.000086 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 18 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.421214 -0.477829 0.038130 + 2 1 1.488729 -1.016966 0.981435 + 3 1 1.695626 -1.020358 -0.868335 + 4 7 1.216517 0.778824 0.073701 + 5 1 1.274701 1.195142 -0.854891 + 6 1 -0.397302 1.082645 0.203536 + 7 6 -1.334712 0.556065 0.041623 + 8 1 -1.802153 0.987970 -0.846047 + 9 1 -1.912998 0.786870 0.938861 + 10 8 -1.139146 -0.804261 -0.089894 + 11 1 -0.200200 -1.003888 -0.101516 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07708 + NET REACTION COORDINATE UP TO THIS POINT = 1.37500 + # OF POINTS ALONG THE PATH = 18 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 19 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 20:10:33 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.426588 -0.476125 0.038480 + 2 1 0 1.484467 -1.018051 0.980865 + 3 1 0 1.688234 -1.022811 -0.869493 + 4 7 0 1.221567 0.778128 0.073707 + 5 1 0 1.274075 1.192820 -0.855915 + 6 1 0 -0.406246 1.090830 0.206331 + 7 6 0 -1.338516 0.557684 0.042011 + 8 1 0 -1.810472 0.983966 -0.846019 + 9 1 0 -1.925733 0.781295 0.935168 + 10 8 0 -1.141809 -0.805479 -0.090105 + 11 1 0 -0.204516 -1.007209 -0.103411 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088634 0.000000 + 3 H 1.091669 1.861551 0.000000 + 4 N 1.271386 2.029362 2.085854 0.000000 + 5 H 1.899626 2.882009 2.254048 1.019276 0.000000 + 6 H 2.417189 2.936338 3.164131 1.662873 1.990540 + 7 C 2.952046 3.366545 3.534123 2.569752 2.834661 + 8 H 3.659612 4.266404 4.033442 3.175142 3.091625 + 9 H 3.690963 3.856060 4.424066 3.263070 3.690001 + 10 O 2.592619 2.844204 2.943438 2.849595 3.227407 + 11 H 1.721245 2.007096 2.041967 2.291836 2.755471 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.086450 0.000000 + 8 H 1.758041 1.092271 0.000000 + 9 H 1.713434 1.092042 1.796383 0.000000 + 10 O 2.055460 1.383605 2.054417 2.045378 0.000000 + 11 H 2.130353 1.938040 2.663709 2.690722 0.958849 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.8290401 4.7479767 3.7613176 + Leave Link 202 at Thu Aug 8 20:10:33 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 129.4874568032 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038475701 Hartrees. + Nuclear repulsion after empirical dispersion term = 129.4836092331 Hartrees. + Leave Link 301 at Thu Aug 8 20:10:33 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.16D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 20:10:33 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 20:10:33 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001282 -0.000291 -0.000152 + Rot= 1.000000 0.000004 0.000024 -0.000057 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.407546445091 + Leave Link 401 at Thu Aug 8 20:10:35 2024, MaxMem= 939524096 cpu: 16.8 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.335674564561 + DIIS: error= 6.07D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.335674564561 IErMin= 1 ErrMin= 6.07D-04 + ErrMax= 6.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 1.22D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.07D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.598 Goal= None Shift= 0.000 + RMSDP=5.17D-05 MaxDP=1.94D-03 OVMax= 3.48D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 5.15D-05 CP: 9.99D-01 + E= -210.335759020931 Delta-E= -0.000084456370 Rises=F Damp=F + DIIS: error= 8.59D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.335759020931 IErMin= 2 ErrMin= 8.59D-05 + ErrMax= 8.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-06 BMatP= 1.22D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.314D-01 0.103D+01 + Coeff: -0.314D-01 0.103D+01 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=1.26D-05 MaxDP=3.67D-04 DE=-8.45D-05 OVMax= 1.34D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 9.11D-06 CP: 9.99D-01 1.17D+00 + E= -210.335763722456 Delta-E= -0.000004701525 Rises=F Damp=F + DIIS: error= 7.95D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.335763722456 IErMin= 3 ErrMin= 7.95D-05 + ErrMax= 7.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-06 BMatP= 3.09D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.304D-01 0.431D+00 0.600D+00 + Coeff: -0.304D-01 0.431D+00 0.600D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=3.85D-06 MaxDP=2.85D-04 DE=-4.70D-06 OVMax= 7.22D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 3.59D-06 CP: 9.99D-01 1.19D+00 9.38D-01 + E= -210.335765275621 Delta-E= -0.000001553165 Rises=F Damp=F + DIIS: error= 2.61D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.335765275621 IErMin= 4 ErrMin= 2.61D-05 + ErrMax= 2.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-07 BMatP= 1.74D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.540D-02-0.530D-01 0.264D+00 0.794D+00 + Coeff: -0.540D-02-0.530D-01 0.264D+00 0.794D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=8.40D-05 DE=-1.55D-06 OVMax= 3.05D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.09D-06 CP: 9.99D-01 1.21D+00 1.12D+00 9.98D-01 + E= -210.335765657630 Delta-E= -0.000000382008 Rises=F Damp=F + DIIS: error= 5.91D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.335765657630 IErMin= 5 ErrMin= 5.91D-06 + ErrMax= 5.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 3.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.241D-02-0.667D-01 0.402D-02 0.154D+00 0.906D+00 + Coeff: 0.241D-02-0.667D-01 0.402D-02 0.154D+00 0.906D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=8.35D-07 MaxDP=2.32D-05 DE=-3.82D-07 OVMax= 1.09D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.90D-07 CP: 9.99D-01 1.21D+00 1.17D+00 1.11D+00 1.21D+00 + E= -210.335765687397 Delta-E= -0.000000029767 Rises=F Damp=F + DIIS: error= 3.29D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.335765687397 IErMin= 6 ErrMin= 3.29D-06 + ErrMax= 3.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-09 BMatP= 1.37D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.152D-02-0.248D-01-0.189D-01-0.862D-02 0.417D+00 0.634D+00 + Coeff: 0.152D-02-0.248D-01-0.189D-01-0.862D-02 0.417D+00 0.634D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=2.20D-07 MaxDP=1.55D-05 DE=-2.98D-08 OVMax= 2.86D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.34D-07 CP: 9.99D-01 1.21D+00 1.19D+00 1.13D+00 1.33D+00 + CP: 9.84D-01 + E= -210.335765691064 Delta-E= -0.000000003667 Rises=F Damp=F + DIIS: error= 5.73D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.335765691064 IErMin= 7 ErrMin= 5.73D-07 + ErrMax= 5.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-10 BMatP= 3.83D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.243D-04 0.393D-02-0.372D-02-0.283D-01-0.334D-01 0.151D+00 + Coeff-Com: 0.911D+00 + Coeff: -0.243D-04 0.393D-02-0.372D-02-0.283D-01-0.334D-01 0.151D+00 + Coeff: 0.911D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=1.06D-07 MaxDP=2.99D-06 DE=-3.67D-09 OVMax= 9.20D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 5.23D-08 CP: 9.99D-01 1.21D+00 1.19D+00 1.14D+00 1.39D+00 + CP: 1.11D+00 1.19D+00 + E= -210.335765691409 Delta-E= -0.000000000345 Rises=F Damp=F + DIIS: error= 2.44D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.335765691409 IErMin= 8 ErrMin= 2.44D-07 + ErrMax= 2.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-11 BMatP= 2.30D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.152D-03 0.395D-02 0.871D-03-0.956D-02-0.515D-01-0.906D-02 + Coeff-Com: 0.328D+00 0.738D+00 + Coeff: -0.152D-03 0.395D-02 0.871D-03-0.956D-02-0.515D-01-0.906D-02 + Coeff: 0.328D+00 0.738D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=2.74D-08 MaxDP=1.18D-06 DE=-3.45D-10 OVMax= 2.47D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.50D-08 CP: 9.99D-01 1.21D+00 1.19D+00 1.14D+00 1.40D+00 + CP: 1.15D+00 1.28D+00 1.03D+00 + E= -210.335765691442 Delta-E= -0.000000000033 Rises=F Damp=F + DIIS: error= 5.18D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.335765691442 IErMin= 9 ErrMin= 5.18D-08 + ErrMax= 5.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-13 BMatP= 2.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.144D-04 0.133D-03 0.429D-03 0.491D-03-0.221D-02-0.121D-01 + Coeff-Com: -0.273D-01 0.655D-01 0.975D+00 + Coeff: -0.144D-04 0.133D-03 0.429D-03 0.491D-03-0.221D-02-0.121D-01 + Coeff: -0.273D-01 0.655D-01 0.975D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=8.68D-09 MaxDP=3.86D-07 DE=-3.25D-11 OVMax= 6.74D-07 + + SCF Done: E(RwB97XD) = -210.335765691 A.U. after 9 cycles + NFock= 9 Conv=0.87D-08 -V/T= 2.0030 + KE= 2.097156423536D+02 PE=-7.510529346272D+02 EE= 2.015179173491D+02 + Leave Link 502 at Thu Aug 8 20:11:21 2024, MaxMem= 939524096 cpu: 441.4 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.17998283D+02 + + Leave Link 801 at Thu Aug 8 20:11:21 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 20:11:21 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 20:11:21 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 20:12:13 2024, MaxMem= 939524096 cpu: 514.3 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.80D-02 1.04D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.45D-02 4.91D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 8.44D-04 4.68D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 9.31D-06 5.66D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 7.40D-08 5.00D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.57D-10 3.17D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.15D-12 2.45D-07. + 7 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 3.06D-14 2.40D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.45D-16 2.94D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.44D-15 + Solved reduced A of dimension 218 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 20:15:44 2024, MaxMem= 939524096 cpu: 2081.6 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 20:15:45 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 20:15:45 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 20:18:13 2024, MaxMem= 939524096 cpu: 1478.3 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.66023276D-01 4.28679223D-02-4.30107062D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.027037896 0.007665766 0.001753573 + 2 1 -0.001523367 -0.000410810 -0.000223466 + 3 1 -0.002956035 -0.000980124 -0.000442350 + 4 7 0.030140494 -0.003290071 -0.000050322 + 5 1 -0.000149438 -0.000922400 -0.000417556 + 6 1 -0.003736060 0.003275542 0.001217552 + 7 6 -0.020087131 0.007670968 0.001918372 + 8 1 -0.003394191 -0.001619417 -0.000020711 + 9 1 -0.005308746 -0.002305408 -0.001547161 + 10 8 -0.018277588 -0.007804710 -0.001372147 + 11 1 -0.001745833 -0.001279335 -0.000815784 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.030140494 RMS 0.008995087 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.197610D+00 + 2 -0.147447D+00 0.849055D+00 + 3 -0.500384D-01 -0.224389D-01 0.635594D+00 + 4 -0.415680D-01 0.137154D-01 -0.939579D-02 0.312138D-01 + 5 0.992538D-02 -0.106628D+00 0.998662D-01 -0.142508D-01 0.130477D+00 + 6 -0.645331D-02 0.106750D+00 -0.272148D+00 0.101869D-01 -0.122145D+00 + 7 -0.608015D-01 0.332543D-01 0.550916D-01 0.658556D-02 0.200697D-03 + 8 0.302113D-01 -0.108542D+00 -0.912898D-01 -0.255962D-02 0.852729D-02 + 9 0.520577D-01 -0.961552D-01 -0.251138D+00 0.667796D-02 -0.125079D-01 + 10 -0.729497D-01 0.784557D-01 0.116954D-01 -0.510718D-02 0.142019D-02 + 11 0.104504D+00 -0.600259D+00 -0.321656D-01 -0.406926D-03 -0.276408D-01 + 12 0.372270D-02 0.282457D-01 -0.115632D+00 -0.482393D-02 0.328622D-01 + 13 0.294098D-02 0.661982D-02 -0.442791D-02 0.159845D-01 0.427738D-02 + 14 0.228029D-03 -0.291021D-01 0.472871D-01 0.307336D-02 -0.485360D-02 + 15 0.278051D-02 -0.135396D-01 -0.416925D-02 0.651103D-03 0.201820D-02 + 16 0.368047D-02 0.272026D-01 -0.575946D-03 -0.192765D-02 -0.895882D-03 + 17 0.444738D-02 0.112668D-02 -0.148897D-02 -0.959233D-03 -0.325922D-03 + 18 0.118727D-03 0.230772D-03 0.209039D-03 -0.246315D-03 0.213084D-03 + 19 -0.112227D-01 -0.829480D-02 0.305247D-03 0.840055D-05 0.699310D-05 + 20 -0.982102D-02 -0.239558D-01 -0.123304D-02 0.416596D-02 0.428402D-03 + 21 -0.151913D-02 -0.659639D-02 0.160303D-02 0.938645D-04 0.276282D-03 + 22 0.140031D-02 0.289352D-02 -0.229863D-03 -0.947029D-03 -0.207812D-03 + 23 -0.637061D-04 0.666911D-03 0.373725D-03 -0.237746D-03 0.000000D+00 + 24 -0.959200D-05 -0.363543D-03 -0.628785D-04 0.136126D-03 -0.103415D-03 + 25 0.129800D-02 0.319614D-02 0.677946D-03 -0.468533D-03 -0.982162D-05 + 26 -0.226317D-03 0.824883D-03 -0.330860D-03 -0.933208D-04 -0.209014D-04 + 27 0.269303D-03 0.170352D-02 0.559625D-04 -0.200824D-03 -0.489876D-04 + 28 -0.305963D-01 -0.301190D-01 -0.313711D-02 0.341634D-02 0.627066D-03 + 29 0.185957D-01 0.145162D-01 0.185041D-02 -0.381663D-02 -0.155606D-03 + 30 0.181415D-02 0.268282D-02 -0.345749D-02 -0.104516D-02 -0.579311D-03 + 31 0.102085D-01 0.205230D-01 0.347623D-04 -0.719019D-02 -0.109336D-02 + 32 -0.103542D-01 0.229773D-02 -0.430282D-03 0.136960D-02 0.193414D-03 + 33 -0.274264D-02 -0.519059D-03 0.914544D-02 -0.203398D-02 0.148489D-03 + 6 7 8 9 10 + 6 0.276451D+00 + 7 -0.191422D-02 0.432855D-01 + 8 0.112758D-01 -0.389416D-01 0.125132D+00 + 9 -0.151156D-01 -0.596542D-01 0.112314D+00 0.255098D+00 + 10 -0.265261D-02 0.242677D-01 0.153296D-01 0.414366D-02 0.141239D+00 + 11 0.531396D-02 0.619229D-02 -0.273989D-01 -0.393048D-02 -0.794499D-01 + 12 0.103150D-01 0.449309D-02 -0.313374D-01 0.774410D-02 -0.279090D-01 + 13 0.945070D-03 -0.118500D-01 -0.226616D-02 -0.220361D-02 -0.411718D-01 + 14 -0.152947D-02 -0.231599D-02 0.205058D-02 0.148874D-04 -0.374076D-02 + 15 0.227421D-02 -0.873409D-03 -0.115678D-02 0.420060D-02 0.184704D-01 + 16 0.521574D-03 -0.367504D-03 -0.206638D-02 -0.127157D-02 -0.460053D-02 + 17 -0.220387D-05 0.933287D-03 -0.375901D-03 0.181768D-03 0.158413D-02 + 18 -0.464631D-04 0.371581D-03 -0.416862D-03 -0.971982D-04 0.153597D-02 + 19 -0.112926D-03 0.100750D-02 0.514766D-03 0.660353D-04 -0.357242D-01 + 20 0.670110D-03 0.536467D-03 0.553347D-03 0.313195D-04 -0.208128D-01 + 21 -0.262271D-03 0.103370D-02 0.481670D-03 0.311171D-03 -0.958227D-02 + 22 0.641204D-04 0.434358D-03 0.146219D-03 -0.152832D-04 0.178597D-03 + 23 -0.240116D-03 0.133518D-03 0.333275D-04 0.893135D-04 0.106542D-03 + 24 -0.111856D-04 0.950048D-04 0.265908D-04 -0.119957D-04 -0.965970D-03 + 25 0.102822D-03 -0.487240D-04 -0.162805D-03 -0.212165D-03 0.154971D-02 + 26 -0.537095D-04 0.288237D-04 -0.268555D-04 0.160623D-03 0.427482D-03 + 27 0.118560D-04 -0.192466D-03 -0.788734D-05 -0.483051D-04 0.220650D-02 + 28 0.793429D-03 0.229377D-02 0.778983D-03 -0.268003D-04 -0.143558D-01 + 29 -0.103435D-02 -0.682064D-03 0.161264D-03 0.704898D-03 0.730944D-02 + 30 0.128253D-02 -0.136611D-03 0.469812D-03 0.118595D-02 0.208965D-02 + 31 -0.148089D-02 -0.480666D-02 -0.984330D-03 0.438320D-03 0.667390D-02 + 32 0.995026D-03 0.660247D-03 -0.114082D-03 -0.903248D-03 -0.629649D-03 + 33 -0.275073D-02 0.168591D-02 -0.359106D-03 -0.212885D-02 0.968273D-03 + 11 12 13 14 15 + 11 0.752184D+00 + 12 -0.132093D+00 0.458876D+00 + 13 -0.112213D-01 0.218140D-01 0.369295D-01 + 14 -0.911257D-01 0.104074D+00 0.363265D-02 0.123014D+00 + 15 0.162565D+00 -0.363039D+00 -0.202671D-01 -0.149788D+00 0.360918D+00 + 16 -0.159207D-01 0.588250D-02 -0.313330D-02 -0.743922D-03 -0.247265D-03 + 17 -0.406260D-02 0.212835D-03 -0.123871D-02 0.914274D-03 0.416869D-03 + 18 0.501121D-03 0.326811D-04 0.496306D-02 -0.952310D-03 -0.155771D-02 + 19 0.161542D-01 -0.346260D-03 0.823782D-03 0.325488D-04 0.922442D-03 + 20 0.177036D-01 0.112919D-02 -0.539527D-03 0.767454D-03 0.772042D-03 + 21 0.313256D-02 0.979835D-03 0.784454D-03 0.102922D-02 0.180544D-02 + 22 -0.255506D-02 -0.458508D-03 -0.380147D-03 0.169866D-03 0.205427D-03 + 23 -0.478525D-03 -0.349435D-04 -0.416153D-04 0.131683D-03 0.140786D-03 + 24 0.272708D-03 0.352440D-03 -0.243123D-03 0.434340D-04 0.121629D-03 + 25 -0.194958D-02 -0.930155D-03 0.335499D-03 -0.145664D-03 -0.633644D-03 + 26 -0.209442D-03 -0.132758D-03 0.312467D-03 -0.861012D-04 -0.260444D-03 + 27 -0.120987D-02 0.104173D-03 -0.424400D-03 -0.972805D-04 -0.632775D-04 + 28 0.122191D-01 0.715588D-03 -0.604387D-03 0.552282D-03 -0.317524D-03 + 29 -0.177642D-01 -0.300426D-02 0.226952D-03 -0.121643D-02 -0.147747D-02 + 30 -0.274314D-02 0.333956D-02 -0.625503D-03 -0.605433D-03 -0.304117D-03 + 31 -0.275663D-01 -0.216006D-02 0.125397D-03 -0.742401D-03 -0.690946D-03 + 32 -0.948929D-03 0.783542D-04 0.238050D-03 -0.494073D-03 0.310277D-03 + 33 0.357020D-03 -0.307247D-02 -0.314988D-03 0.524371D-03 -0.186122D-03 + 16 17 18 19 20 + 16 0.265029D+00 + 17 0.111783D+00 0.129787D+00 + 18 0.288163D-01 0.208091D-01 0.528094D-01 + 19 -0.229586D+00 -0.986076D-01 -0.348049D-01 0.595385D+00 + 20 -0.974219D-01 -0.104093D+00 -0.182268D-01 -0.124195D-01 0.517865D+00 + 21 -0.298835D-01 -0.154703D-01 -0.520128D-01 0.668175D-02 -0.524664D-02 + 22 -0.102302D-01 0.981620D-02 -0.245290D-01 -0.985474D-01 0.402220D-01 + 23 -0.421124D-02 0.722290D-02 -0.119947D-01 0.346912D-01 -0.732745D-01 + 24 0.134312D-03 0.911924D-03 -0.327691D-02 -0.922808D-01 0.716278D-01 + 25 -0.175054D-01 0.255166D-02 0.258580D-01 -0.122946D+00 0.251775D-01 + 26 -0.737246D-02 0.374986D-02 0.121372D-01 0.174729D-01 -0.486258D-01 + 27 -0.304522D-02 0.914562D-03 0.323297D-02 0.115751D+00 -0.293065D-01 + 28 0.167043D-01 -0.252501D-01 -0.145394D-02 -0.101061D+00 0.414284D-01 + 29 -0.134282D-01 -0.360323D-01 -0.234269D-02 0.856328D-02 -0.269150D+00 + 30 -0.452476D-03 -0.642940D-02 -0.140680D-02 -0.697319D-03 -0.193338D-01 + 31 -0.180631D-01 -0.506006D-02 -0.629426D-03 0.186264D-02 0.294845D-01 + 32 0.307490D-02 0.208889D-02 0.421335D-04 0.418861D-01 -0.182197D-01 + 33 0.121269D-03 -0.561931D-04 0.211384D-02 0.451548D-02 -0.883740D-03 + 21 22 23 24 25 + 21 0.570367D+00 + 22 -0.913818D-01 0.100948D+00 + 23 0.676247D-01 -0.492588D-01 0.983897D-01 + 24 -0.231677D+00 0.102639D+00 -0.806794D-01 0.240883D+00 + 25 0.116019D+00 0.892056D-02 -0.278625D-02 -0.136464D-01 0.131578D+00 + 26 -0.249210D-01 -0.683899D-02 0.304743D-02 0.673403D-02 -0.307107D-01 + 27 -0.225940D+00 0.160568D-01 -0.179559D-02 -0.197304D-01 -0.129567D+00 + 28 0.170138D-02 0.977290D-03 0.238563D-01 0.220611D-02 0.508164D-03 + 29 -0.188606D-01 0.420582D-02 -0.316429D-01 0.243126D-02 0.364850D-02 + 30 -0.595550D-01 -0.119231D-02 0.229428D-01 0.140752D-01 0.783678D-03 + 31 0.605277D-02 -0.275453D-02 -0.218813D-02 0.193567D-02 -0.322160D-02 + 32 -0.144958D-02 0.140710D-02 -0.409544D-02 -0.901394D-03 0.119100D-02 + 33 -0.561965D-02 -0.115833D-02 0.357345D-02 -0.662506D-03 0.154872D-02 + 26 27 28 29 30 + 26 0.695719D-01 + 27 0.391578D-01 0.236919D+00 + 28 0.284992D-01 0.242339D-02 0.598064D+00 + 29 -0.241864D-01 -0.989737D-02 -0.118133D+00 0.417314D+00 + 30 -0.279328D-01 0.684232D-02 -0.616059D-02 0.373493D-01 0.272547D-01 + 31 -0.149911D-02 -0.327691D-02 -0.475346D+00 0.935104D-01 0.562250D-02 + 32 -0.403853D-02 0.587656D-03 0.655410D-01 -0.518437D-01 -0.582092D-02 + 33 -0.455810D-02 -0.138468D-02 0.325607D-02 -0.571910D-02 0.107432D-01 + 31 32 33 + 31 0.492512D+00 + 32 -0.104384D+00 0.751744D-01 + 33 -0.584579D-02 0.749197D-02 -0.619744D-02 + Leave Link 716 at Thu Aug 8 20:18:13 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 19 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000019184 + Cycle 3 NS= 96 Truncation Error = 0.000000027 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000053 at pt 34 + Maximum DWI gradient std dev = 0.000827568 at pt 71 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.335766 + Old End Point Energy = -210.335766 + Corrected End Point Energy = -210.335765 + Predictor End-Start Dist. = 0.077104 + Old End-Start Dist. = 0.077104 + New End-Start Dist. = 0.077085 + New End-Old End Dist. = 0.000079 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 19 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.426587 -0.476130 0.038479 + 2 1 1.484473 -1.018045 0.980859 + 3 1 1.688233 -1.022798 -0.869480 + 4 7 1.221567 0.778129 0.073707 + 5 1 1.274075 1.192819 -0.855909 + 6 1 -0.406249 1.090836 0.206334 + 7 6 -1.338518 0.557684 0.042011 + 8 1 -1.810464 0.983966 -0.846016 + 9 1 -1.925719 0.781296 0.935160 + 10 8 -1.141810 -0.805478 -0.090105 + 11 1 -0.204496 -1.007209 -0.103411 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07708 + NET REACTION COORDINATE UP TO THIS POINT = 1.45209 + # OF POINTS ALONG THE PATH = 19 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 20 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 20:18:13 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.432000 -0.474736 0.038834 + 2 1 0 1.481491 -1.018943 0.980410 + 3 1 0 1.681615 -1.025075 -0.870516 + 4 7 0 1.226828 0.777678 0.073687 + 5 1 0 1.273987 1.190759 -0.856912 + 6 1 0 -0.415065 1.098199 0.209310 + 7 6 0 -1.342719 0.559123 0.042386 + 8 1 0 -1.818302 0.980295 -0.846167 + 9 1 0 -1.938290 0.775932 0.931567 + 10 8 0 -1.144613 -0.806602 -0.090304 + 11 1 0 -0.208637 -1.009921 -0.105395 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088658 0.000000 + 3 H 1.091832 1.861724 0.000000 + 4 N 1.269587 2.028509 2.085250 0.000000 + 5 H 1.897683 2.881248 2.253057 1.019251 0.000000 + 6 H 2.432044 2.945133 3.173387 1.678374 1.999573 + 7 C 2.961072 3.368434 3.534074 2.579015 2.838107 + 8 H 3.669442 4.268720 4.033798 3.187475 3.099461 + 9 H 3.704052 3.862495 4.426606 3.279319 3.699927 + 10 O 2.601105 2.843930 2.940072 2.856670 3.229050 + 11 H 1.731738 2.008877 2.039288 2.299595 2.757887 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.085822 0.000000 + 8 H 1.759832 1.092287 0.000000 + 9 H 1.716312 1.091949 1.793460 0.000000 + 10 O 2.061619 1.386383 2.053822 2.044152 0.000000 + 11 H 2.141453 1.941618 2.664719 2.693744 0.957923 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.8190467 4.7187349 3.7421035 + Leave Link 202 at Thu Aug 8 20:18:13 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 129.3016256051 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038539917 Hartrees. + Nuclear repulsion after empirical dispersion term = 129.2977716134 Hartrees. + Leave Link 301 at Thu Aug 8 20:18:13 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.16D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 20:18:14 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 20:18:14 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001184 -0.000265 -0.000144 + Rot= 1.000000 -0.000002 0.000026 -0.000060 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.408999320973 + Leave Link 401 at Thu Aug 8 20:18:16 2024, MaxMem= 939524096 cpu: 17.1 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.336957545850 + DIIS: error= 5.63D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.336957545850 IErMin= 1 ErrMin= 5.63D-04 + ErrMax= 5.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 1.02D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.63D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.597 Goal= None Shift= 0.000 + RMSDP=4.71D-05 MaxDP=1.71D-03 OVMax= 3.22D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 4.69D-05 CP: 1.00D+00 + E= -210.337029113707 Delta-E= -0.000071567857 Rises=F Damp=F + DIIS: error= 7.79D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.337029113707 IErMin= 2 ErrMin= 7.79D-05 + ErrMax= 7.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-06 BMatP= 1.02D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.342D-01 0.103D+01 + Coeff: -0.342D-01 0.103D+01 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=1.14D-05 MaxDP=3.27D-04 DE=-7.16D-05 OVMax= 1.21D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 8.13D-06 CP: 9.99D-01 1.17D+00 + E= -210.337033166452 Delta-E= -0.000004052746 Rises=F Damp=F + DIIS: error= 6.96D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.337033166452 IErMin= 3 ErrMin= 6.96D-05 + ErrMax= 6.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 2.51D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.305D-01 0.418D+00 0.613D+00 + Coeff: -0.305D-01 0.418D+00 0.613D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=3.41D-06 MaxDP=2.49D-04 DE=-4.05D-06 OVMax= 6.47D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 3.18D-06 CP: 9.99D-01 1.19D+00 9.49D-01 + E= -210.337034337924 Delta-E= -0.000001171472 Rises=F Damp=F + DIIS: error= 2.31D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.337034337924 IErMin= 4 ErrMin= 2.31D-05 + ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 1.31D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.520D-02-0.548D-01 0.276D+00 0.784D+00 + Coeff: -0.520D-02-0.548D-01 0.276D+00 0.784D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=1.96D-06 MaxDP=7.80D-05 DE=-1.17D-06 OVMax= 2.80D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 9.88D-07 CP: 9.99D-01 1.21D+00 1.13D+00 9.83D-01 + E= -210.337034652252 Delta-E= -0.000000314328 Rises=F Damp=F + DIIS: error= 5.73D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.337034652252 IErMin= 5 ErrMin= 5.73D-06 + ErrMax= 5.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 2.59D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.247D-02-0.666D-01 0.506D-02 0.157D+00 0.902D+00 + Coeff: 0.247D-02-0.666D-01 0.506D-02 0.157D+00 0.902D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=7.37D-07 MaxDP=2.04D-05 DE=-3.14D-07 OVMax= 1.04D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.43D-07 CP: 9.99D-01 1.21D+00 1.19D+00 1.10D+00 1.20D+00 + E= -210.337034676288 Delta-E= -0.000000024036 Rises=F Damp=F + DIIS: error= 3.00D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.337034676288 IErMin= 6 ErrMin= 3.00D-06 + ErrMax= 3.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 1.12D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.152D-02-0.250D-01-0.187D-01-0.266D-02 0.416D+00 0.629D+00 + Coeff: 0.152D-02-0.250D-01-0.187D-01-0.266D-02 0.416D+00 0.629D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=1.91D-07 MaxDP=1.35D-05 DE=-2.40D-08 OVMax= 2.62D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.20D-07 CP: 9.99D-01 1.21D+00 1.20D+00 1.12D+00 1.31D+00 + CP: 9.84D-01 + E= -210.337034679184 Delta-E= -0.000000002897 Rises=F Damp=F + DIIS: error= 4.91D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.337034679184 IErMin= 7 ErrMin= 4.91D-07 + ErrMax= 4.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-10 BMatP= 3.06D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.410D-04 0.417D-02-0.375D-02-0.278D-01-0.385D-01 0.152D+00 + Coeff-Com: 0.914D+00 + Coeff: -0.410D-04 0.417D-02-0.375D-02-0.278D-01-0.385D-01 0.152D+00 + Coeff: 0.914D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=9.49D-08 MaxDP=2.43D-06 DE=-2.90D-09 OVMax= 9.47D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 4.72D-08 CP: 9.99D-01 1.21D+00 1.20D+00 1.12D+00 1.37D+00 + CP: 1.12D+00 1.18D+00 + E= -210.337034679468 Delta-E= -0.000000000284 Rises=F Damp=F + DIIS: error= 2.02D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.337034679468 IErMin= 8 ErrMin= 2.02D-07 + ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 1.87D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.151D-03 0.385D-02 0.756D-03-0.958D-02-0.512D-01-0.678D-02 + Coeff-Com: 0.318D+00 0.745D+00 + Coeff: -0.151D-03 0.385D-02 0.756D-03-0.958D-02-0.512D-01-0.678D-02 + Coeff: 0.318D+00 0.745D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=2.37D-08 MaxDP=9.85D-07 DE=-2.84D-10 OVMax= 2.54D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.33D-08 CP: 9.99D-01 1.21D+00 1.20D+00 1.12D+00 1.38D+00 + CP: 1.15D+00 1.27D+00 1.05D+00 + E= -210.337034679493 Delta-E= -0.000000000024 Rises=F Damp=F + DIIS: error= 4.84D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.337034679493 IErMin= 9 ErrMin= 4.84D-08 + ErrMax= 4.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-13 BMatP= 1.96D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.164D-04 0.180D-03 0.452D-03 0.430D-03-0.335D-02-0.124D-01 + Coeff-Com: -0.205D-01 0.763D-01 0.959D+00 + Coeff: -0.164D-04 0.180D-03 0.452D-03 0.430D-03-0.335D-02-0.124D-01 + Coeff: -0.205D-01 0.763D-01 0.959D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=7.55D-09 MaxDP=3.22D-07 DE=-2.43D-11 OVMax= 5.17D-07 + + SCF Done: E(RwB97XD) = -210.337034679 A.U. after 9 cycles + NFock= 9 Conv=0.76D-08 -V/T= 2.0030 + KE= 2.097124236158D+02 PE=-7.506829765184D+02 EE= 2.013357466098D+02 + Leave Link 502 at Thu Aug 8 20:19:01 2024, MaxMem= 939524096 cpu: 434.1 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.17869189D+02 + + Leave Link 801 at Thu Aug 8 20:19:01 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 20:19:01 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 20:19:01 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 20:19:55 2024, MaxMem= 939524096 cpu: 533.1 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.81D-02 1.03D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.47D-02 4.84D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 8.60D-04 4.88D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 9.49D-06 5.84D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 7.53D-08 5.15D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.63D-10 3.14D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.19D-12 2.47D-07. + 7 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 3.08D-14 2.34D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.63D-16 2.81D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.89D-15 + Solved reduced A of dimension 218 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 20:23:27 2024, MaxMem= 939524096 cpu: 2092.3 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 20:23:28 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 20:23:28 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 20:25:55 2024, MaxMem= 939524096 cpu: 1462.2 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.62409889D-01 3.82927241D-02-4.31980849D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.025378345 0.005828899 0.001646059 + 2 1 -0.000914034 -0.000309179 -0.000158346 + 3 1 -0.002443021 -0.000845609 -0.000363431 + 4 7 0.029278685 -0.001857482 -0.000184366 + 5 1 0.000069200 -0.000763975 -0.000380845 + 6 1 -0.003430077 0.002732113 0.001204369 + 7 6 -0.020574839 0.006294244 0.001732162 + 8 1 -0.002976461 -0.001372289 -0.000090883 + 9 1 -0.004892852 -0.002062472 -0.001403938 + 10 8 -0.017926159 -0.006704225 -0.001202600 + 11 1 -0.001568788 -0.000940025 -0.000798183 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.029278685 RMS 0.008615062 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.195908D+00 + 2 -0.144428D+00 0.858552D+00 + 3 -0.488553D-01 -0.220851D-01 0.635314D+00 + 4 -0.416518D-01 0.120822D-01 -0.748059D-02 0.309231D-01 + 5 0.878349D-02 -0.107274D+00 0.100172D+00 -0.131012D-01 0.131084D+00 + 6 -0.506583D-02 0.106901D+00 -0.271803D+00 0.854305D-02 -0.122453D+00 + 7 -0.598478D-01 0.313892D-01 0.523324D-01 0.668654D-02 0.267826D-03 + 8 0.287118D-01 -0.109430D+00 -0.919573D-01 -0.242480D-02 0.857142D-02 + 9 0.497665D-01 -0.967667D-01 -0.251384D+00 0.637883D-02 -0.125894D-01 + 10 -0.719560D-01 0.805944D-01 0.116437D-01 -0.534349D-02 0.135802D-02 + 11 0.104576D+00 -0.608376D+00 -0.323226D-01 -0.111886D-03 -0.276595D-01 + 12 0.344340D-02 0.282525D-01 -0.115282D+00 -0.483242D-02 0.329378D-01 + 13 0.300886D-02 0.659948D-02 -0.467898D-02 0.161189D-01 0.416993D-02 + 14 0.354932D-03 -0.292690D-01 0.474134D-01 0.316666D-02 -0.485121D-02 + 15 0.282299D-02 -0.135582D-01 -0.431239D-02 0.584323D-03 0.201033D-02 + 16 0.317260D-02 0.254821D-01 -0.617533D-03 -0.170022D-02 -0.840661D-03 + 17 0.413422D-02 0.108541D-02 -0.142564D-02 -0.926850D-03 -0.305990D-03 + 18 0.867236D-04 0.229979D-03 0.179417D-03 -0.236479D-03 0.211476D-03 + 19 -0.106610D-01 -0.762570D-02 0.371069D-03 -0.373891D-04 0.117564D-04 + 20 -0.908043D-02 -0.225285D-01 -0.114780D-02 0.391905D-02 0.360084D-03 + 21 -0.140726D-02 -0.632415D-02 0.152506D-02 0.681941D-04 0.258383D-03 + 22 0.130227D-02 0.271042D-02 -0.203946D-03 -0.897342D-03 -0.195782D-03 + 23 -0.814581D-04 0.603305D-03 0.370901D-03 -0.225735D-03 0.300944D-05 + 24 -0.832861D-05 -0.350500D-03 -0.590588D-04 0.130539D-03 -0.101846D-03 + 25 0.119324D-02 0.296959D-02 0.643872D-03 -0.441060D-03 -0.182179D-05 + 26 -0.244999D-03 0.744623D-03 -0.333900D-03 -0.872175D-04 -0.158251D-04 + 27 0.251381D-03 0.165283D-02 0.556428D-04 -0.193628D-03 -0.459896D-04 + 28 -0.290661D-01 -0.287214D-01 -0.299968D-02 0.322129D-02 0.541684D-03 + 29 0.175500D-01 0.135141D-01 0.173146D-02 -0.360823D-02 -0.105575D-03 + 30 0.177816D-02 0.257254D-02 -0.341818D-02 -0.101392D-02 -0.574023D-03 + 31 0.859726D-02 0.189477D-01 -0.155058D-03 -0.687851D-02 -0.993248D-03 + 32 -0.102754D-01 0.237816D-02 -0.415453D-03 0.131798D-02 0.193109D-03 + 33 -0.281245D-02 -0.524655D-03 0.918457D-02 -0.194791D-02 0.174014D-03 + 6 7 8 9 10 + 6 0.276108D+00 + 7 -0.170924D-02 0.418861D-01 + 8 0.113386D-01 -0.373499D-01 0.126020D+00 + 9 -0.151529D-01 -0.570985D-01 0.113063D+00 0.255347D+00 + 10 -0.270220D-02 0.246629D-01 0.149408D-01 0.398714D-02 0.139417D+00 + 11 0.538402D-02 0.652854D-02 -0.274536D-01 -0.397149D-02 -0.824109D-01 + 12 0.103157D-01 0.455112D-02 -0.314394D-01 0.775650D-02 -0.259746D-01 + 13 0.106183D-02 -0.119714D-01 -0.223940D-02 -0.209947D-02 -0.409956D-01 + 14 -0.150093D-02 -0.235962D-02 0.205606D-02 0.407673D-04 -0.312107D-02 + 15 0.229272D-02 -0.828364D-03 -0.116011D-02 0.424352D-02 0.164798D-01 + 16 0.509581D-03 -0.290988D-03 -0.194751D-02 -0.119924D-02 -0.557533D-02 + 17 -0.100332D-04 0.944294D-03 -0.335926D-03 0.182139D-03 0.135680D-02 + 18 -0.404515D-04 0.363784D-03 -0.393378D-03 -0.920824D-04 0.146323D-02 + 19 -0.114824D-03 0.939427D-03 0.483115D-03 0.379328D-04 -0.338454D-01 + 20 0.675950D-03 0.381439D-03 0.446946D-03 -0.367888D-04 -0.190952D-01 + 21 -0.251102D-03 0.973033D-03 0.456722D-03 0.291531D-03 -0.897536D-02 + 22 0.604996D-04 0.439587D-03 0.152297D-03 -0.150781D-04 0.309928D-04 + 23 -0.238409D-03 0.140142D-03 0.396407D-04 0.915354D-04 0.315026D-04 + 24 -0.114639D-04 0.941723D-04 0.259945D-04 -0.137228D-04 -0.954168D-03 + 25 0.990479D-04 -0.134044D-04 -0.143245D-03 -0.198429D-03 0.126850D-02 + 26 -0.538006D-04 0.470644D-04 -0.158439D-04 0.165221D-03 0.298631D-03 + 27 0.109033D-04 -0.177395D-03 -0.455015D-05 -0.442842D-04 0.210161D-02 + 28 0.802696D-03 0.216978D-02 0.686478D-03 -0.949699D-04 -0.136080D-01 + 29 -0.103467D-02 -0.601914D-03 0.214818D-03 0.740796D-03 0.654548D-02 + 30 0.126693D-02 -0.118779D-03 0.482793D-03 0.118274D-02 0.195378D-02 + 31 -0.148462D-02 -0.466084D-02 -0.869672D-03 0.535264D-03 0.594461D-02 + 32 0.990621D-03 0.612923D-03 -0.113065D-03 -0.919507D-03 -0.498513D-03 + 33 -0.273541D-02 0.161775D-02 -0.412771D-03 -0.213429D-02 0.977019D-03 + 11 12 13 14 15 + 11 0.759459D+00 + 12 -0.131634D+00 0.459138D+00 + 13 -0.103555D-01 0.201793D-01 0.365743D-01 + 14 -0.906014D-01 0.103587D+00 0.277639D-02 0.122648D+00 + 15 0.162275D+00 -0.363676D+00 -0.184070D-01 -0.149485D+00 0.361646D+00 + 16 -0.147732D-01 0.568172D-02 -0.303462D-02 -0.684955D-03 -0.145777D-03 + 17 -0.375103D-02 0.177465D-03 -0.112375D-02 0.893678D-03 0.394881D-03 + 18 0.476922D-03 0.119355D-03 0.478065D-02 -0.938270D-03 -0.153487D-02 + 19 0.152508D-01 -0.320852D-03 0.736848D-03 0.107678D-04 0.872551D-03 + 20 0.166192D-01 0.105729D-02 -0.567224D-03 0.772925D-03 0.768037D-03 + 21 0.298930D-02 0.102350D-02 0.721252D-03 0.100576D-02 0.175787D-02 + 22 -0.239655D-02 -0.434715D-03 -0.370739D-03 0.164157D-03 0.198513D-03 + 23 -0.429736D-03 -0.263715D-04 -0.440090D-04 0.126687D-03 0.136537D-03 + 24 0.270888D-03 0.329535D-03 -0.232796D-03 0.445462D-04 0.118367D-03 + 25 -0.177218D-02 -0.916995D-03 0.353911D-03 -0.140814D-03 -0.618719D-03 + 26 -0.151356D-03 -0.139062D-03 0.323805D-03 -0.877983D-04 -0.262771D-03 + 27 -0.117288D-02 0.801265D-04 -0.408279D-03 -0.975470D-04 -0.648480D-04 + 28 0.116687D-01 0.641966D-03 -0.588045D-03 0.545562D-03 -0.298255D-03 + 29 -0.167366D-01 -0.286467D-02 0.266168D-03 -0.118612D-02 -0.142557D-02 + 30 -0.266480D-02 0.324504D-02 -0.594721D-03 -0.603483D-03 -0.291882D-03 + 31 -0.262036D-01 -0.201799D-02 0.167548D-03 -0.712010D-03 -0.660013D-03 + 32 -0.918322D-03 0.909792D-04 0.194068D-03 -0.501559D-03 0.306914D-03 + 33 0.369714D-03 -0.304914D-02 -0.321818D-03 0.533274D-03 -0.178786D-03 + 16 17 18 19 20 + 16 0.266292D+00 + 17 0.113944D+00 0.130844D+00 + 18 0.299427D-01 0.215032D-01 0.529899D-01 + 19 -0.231124D+00 -0.100491D+00 -0.355577D-01 0.598477D+00 + 20 -0.100391D+00 -0.106147D+00 -0.188885D-01 -0.843251D-02 0.513953D+00 + 21 -0.309999D-01 -0.161935D-01 -0.525006D-01 0.697731D-02 -0.530340D-02 + 22 -0.100277D-01 0.973198D-02 -0.244797D-01 -0.995143D-01 0.396835D-01 + 23 -0.425764D-02 0.729089D-02 -0.121804D-01 0.343163D-01 -0.724545D-01 + 24 0.159234D-03 0.893719D-03 -0.323279D-02 -0.929470D-01 0.708936D-01 + 25 -0.172437D-01 0.247136D-02 0.256851D-01 -0.125343D+00 0.243468D-01 + 26 -0.745254D-02 0.374496D-02 0.123032D-01 0.167587D-01 -0.480999D-01 + 27 -0.317769D-02 0.954406D-03 0.347930D-02 0.116929D+00 -0.281585D-01 + 28 0.162979D-01 -0.250331D-01 -0.139847D-02 -0.101089D+00 0.416420D-01 + 29 -0.119487D-01 -0.354720D-01 -0.233594D-02 0.782699D-02 -0.265147D+00 + 30 -0.279014D-03 -0.643688D-02 -0.144602D-02 -0.782092D-03 -0.189910D-01 + 31 -0.167665D-01 -0.500860D-02 -0.649779D-03 0.145962D-02 0.275932D-01 + 32 0.286933D-02 0.215246D-02 0.117294D-04 0.418905D-01 -0.177750D-01 + 33 0.125922D-03 -0.397029D-04 0.207884D-02 0.453475D-02 -0.868914D-03 + 21 22 23 24 25 + 21 0.569329D+00 + 22 -0.920492D-01 0.101719D+00 + 23 0.668345D-01 -0.489212D-01 0.975517D-01 + 24 -0.231727D+00 0.103227D+00 -0.798122D-01 0.241174D+00 + 25 0.117088D+00 0.906646D-02 -0.269319D-02 -0.135990D-01 0.133880D+00 + 26 -0.236912D-01 -0.679534D-02 0.299160D-02 0.665466D-02 -0.301214D-01 + 27 -0.224463D+00 0.162100D-01 -0.166420D-02 -0.199272D-01 -0.130711D+00 + 28 0.182946D-02 0.831161D-03 0.238418D-01 0.222185D-02 0.283599D-03 + 29 -0.185778D-01 0.446919D-02 -0.316306D-01 0.238471D-02 0.390532D-02 + 30 -0.591639D-01 -0.135577D-02 0.229013D-01 0.139949D-01 0.977890D-03 + 31 0.577491D-02 -0.257987D-02 -0.210647D-02 0.190877D-02 -0.300523D-02 + 32 -0.145459D-02 0.139733D-02 -0.409192D-02 -0.903500D-03 0.117955D-02 + 33 -0.582193D-02 -0.115721D-02 0.358690D-02 -0.645646D-03 0.155071D-02 + 26 27 28 29 30 + 26 0.690695D-01 + 27 0.377331D-01 0.235506D+00 + 28 0.286847D-01 0.240257D-02 0.602072D+00 + 29 -0.241030D-01 -0.978589D-02 -0.120841D+00 0.413138D+00 + 30 -0.277888D-01 0.673697D-02 -0.730713D-02 0.371266D-01 0.268347D-01 + 31 -0.141149D-02 -0.322633D-02 -0.480525D+00 0.964364D-01 0.674159D-02 + 32 -0.407697D-02 0.589234D-03 0.669844D-01 -0.524851D-01 -0.602426D-02 + 33 -0.458659D-02 -0.136984D-02 0.419997D-02 -0.595910D-02 0.110587D-01 + 31 32 33 + 31 0.498247D+00 + 32 -0.105672D+00 0.752383D-01 + 33 -0.676674D-02 0.772783D-02 -0.638706D-02 + Leave Link 716 at Thu Aug 8 20:25:55 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 20 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000017846 + Cycle 3 NS= 96 Truncation Error = 0.000000025 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000054 at pt 34 + Maximum DWI gradient std dev = 0.000741156 at pt 47 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.337035 + Old End Point Energy = -210.337035 + Corrected End Point Energy = -210.337034 + Predictor End-Start Dist. = 0.077105 + Old End-Start Dist. = 0.077105 + New End-Start Dist. = 0.077086 + New End-Old End Dist. = 0.000070 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 20 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.431999 -0.474741 0.038832 + 2 1 1.481496 -1.018938 0.980406 + 3 1 1.681614 -1.025063 -0.870504 + 4 7 1.226828 0.777679 0.073687 + 5 1 1.273987 1.190759 -0.856905 + 6 1 -0.415061 1.098201 0.209313 + 7 6 -1.342721 0.559123 0.042387 + 8 1 -1.818296 0.980295 -0.846164 + 9 1 -1.938277 0.775932 0.931559 + 10 8 -1.144614 -0.806601 -0.090305 + 11 1 -0.208620 -1.009920 -0.105395 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07709 + NET REACTION COORDINATE UP TO THIS POINT = 1.52918 + # OF POINTS ALONG THE PATH = 20 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 21 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 20:25:55 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.437412 -0.473611 0.039186 + 2 1 0 1.479814 -1.019638 0.980083 + 3 1 0 1.675847 -1.027153 -0.871405 + 4 7 0 1.232272 0.777429 0.073642 + 5 1 0 1.274417 1.188937 -0.857879 + 6 1 0 -0.423697 1.104704 0.212440 + 7 6 0 -1.347282 0.560370 0.042747 + 8 1 0 -1.825608 0.977008 -0.846493 + 9 1 0 -1.950639 0.770831 0.928082 + 10 8 0 -1.147542 -0.807628 -0.090489 + 11 1 0 -0.212590 -1.011952 -0.107468 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088683 0.000000 + 3 H 1.091987 1.861852 0.000000 + 4 N 1.268216 2.027896 2.084800 0.000000 + 5 H 1.896143 2.880642 2.252196 1.019238 0.000000 + 6 H 2.446390 2.953889 3.182392 1.693696 2.009047 + 7 C 2.970463 3.371571 3.534857 2.588855 2.842452 + 8 H 3.679133 4.271860 4.034534 3.199548 3.107282 + 9 H 3.717212 3.869948 4.429707 3.295609 3.710183 + 10 O 2.609669 2.845008 2.937609 2.864064 3.231261 + 11 H 1.741788 2.011730 2.037161 2.307014 2.760112 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.085406 0.000000 + 8 H 1.761533 1.092306 0.000000 + 9 H 1.719060 1.091857 1.790882 0.000000 + 10 O 2.067059 1.388908 2.053349 2.043034 0.000000 + 11 H 2.151079 1.944810 2.665322 2.696571 0.957168 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.8087276 4.6884985 3.7222408 + Leave Link 202 at Thu Aug 8 20:25:55 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 129.1084067154 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038603638 Hartrees. + Nuclear repulsion after empirical dispersion term = 129.1045463515 Hartrees. + Leave Link 301 at Thu Aug 8 20:25:55 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.16D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 20:25:55 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 20:25:55 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001081 -0.000235 -0.000137 + Rot= 1.000000 -0.000007 0.000028 -0.000062 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.410437679829 + Leave Link 401 at Thu Aug 8 20:25:57 2024, MaxMem= 939524096 cpu: 16.6 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.338160327245 + DIIS: error= 5.13D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.338160327245 IErMin= 1 ErrMin= 5.13D-04 + ErrMax= 5.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-05 BMatP= 8.41D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.13D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.597 Goal= None Shift= 0.000 + RMSDP=4.25D-05 MaxDP=1.50D-03 OVMax= 2.98D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 4.23D-05 CP: 1.00D+00 + E= -210.338220321110 Delta-E= -0.000059993865 Rises=F Damp=F + DIIS: error= 7.15D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.338220321110 IErMin= 2 ErrMin= 7.15D-05 + ErrMax= 7.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 8.41D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.366D-01 0.104D+01 + Coeff: -0.366D-01 0.104D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.02D-05 MaxDP=2.88D-04 DE=-6.00D-05 OVMax= 1.09D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 7.25D-06 CP: 9.99D-01 1.17D+00 + E= -210.338223783496 Delta-E= -0.000003462386 Rises=F Damp=F + DIIS: error= 6.00D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.338223783496 IErMin= 3 ErrMin= 6.00D-05 + ErrMax= 6.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-07 BMatP= 2.04D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.307D-01 0.406D+00 0.624D+00 + Coeff: -0.307D-01 0.406D+00 0.624D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.03D-06 MaxDP=2.16D-04 DE=-3.46D-06 OVMax= 5.78D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.82D-06 CP: 9.99D-01 1.19D+00 9.57D-01 + E= -210.338224677825 Delta-E= -0.000000894329 Rises=F Damp=F + DIIS: error= 2.00D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.338224677825 IErMin= 4 ErrMin= 2.00D-05 + ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 9.92D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.502D-02-0.565D-01 0.284D+00 0.777D+00 + Coeff: -0.502D-02-0.565D-01 0.284D+00 0.777D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.75D-06 MaxDP=7.15D-05 DE=-8.94D-07 OVMax= 2.55D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 8.99D-07 CP: 9.99D-01 1.21D+00 1.14D+00 9.75D-01 + E= -210.338224932991 Delta-E= -0.000000255166 Rises=F Damp=F + DIIS: error= 5.61D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.338224932991 IErMin= 5 ErrMin= 5.61D-06 + ErrMax= 5.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-09 BMatP= 2.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.253D-02-0.670D-01 0.699D-02 0.167D+00 0.890D+00 + Coeff: 0.253D-02-0.670D-01 0.699D-02 0.167D+00 0.890D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.50D-07 MaxDP=1.78D-05 DE=-2.55D-07 OVMax= 9.92D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.07D-07 CP: 9.99D-01 1.22D+00 1.19D+00 1.09D+00 1.18D+00 + E= -210.338224952637 Delta-E= -0.000000019647 Rises=F Damp=F + DIIS: error= 2.81D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.338224952637 IErMin= 6 ErrMin= 2.81D-06 + ErrMax= 2.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 9.49D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.154D-02-0.253D-01-0.185D-01 0.353D-02 0.413D+00 0.626D+00 + Coeff: 0.154D-02-0.253D-01-0.185D-01 0.353D-02 0.413D+00 0.626D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.71D-07 MaxDP=1.18D-05 DE=-1.96D-08 OVMax= 2.46D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.09D-07 CP: 9.99D-01 1.22D+00 1.20D+00 1.11D+00 1.29D+00 + CP: 9.84D-01 + E= -210.338224955069 Delta-E= -0.000000002432 Rises=F Damp=F + DIIS: error= 4.65D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.338224955069 IErMin= 7 ErrMin= 4.65D-07 + ErrMax= 4.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 2.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.516D-04 0.439D-02-0.384D-02-0.280D-01-0.423D-01 0.151D+00 + Coeff-Com: 0.918D+00 + Coeff: -0.516D-04 0.439D-02-0.384D-02-0.280D-01-0.423D-01 0.151D+00 + Coeff: 0.918D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=8.66D-08 MaxDP=2.11D-06 DE=-2.43D-09 OVMax= 9.74D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 4.37D-08 CP: 9.99D-01 1.22D+00 1.21D+00 1.12D+00 1.35D+00 + CP: 1.12D+00 1.18D+00 + E= -210.338224955328 Delta-E= -0.000000000259 Rises=F Damp=F + DIIS: error= 1.80D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.338224955328 IErMin= 8 ErrMin= 1.80D-07 + ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 1.58D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.156D-03 0.386D-02 0.744D-03-0.968D-02-0.522D-01-0.896D-02 + Coeff-Com: 0.305D+00 0.762D+00 + Coeff: -0.156D-03 0.386D-02 0.744D-03-0.968D-02-0.522D-01-0.896D-02 + Coeff: 0.305D+00 0.762D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.22D-08 MaxDP=8.35D-07 DE=-2.59D-10 OVMax= 2.62D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.25D-08 CP: 9.99D-01 1.22D+00 1.21D+00 1.12D+00 1.36D+00 + CP: 1.16D+00 1.27D+00 1.09D+00 + E= -210.338224955349 Delta-E= -0.000000000020 Rises=F Damp=F + DIIS: error= 5.70D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.338224955349 IErMin= 9 ErrMin= 5.70D-08 + ErrMax= 5.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-13 BMatP= 1.56D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.125D-04 0.452D-04 0.493D-03 0.102D-02-0.231D-02-0.138D-01 + Coeff-Com: -0.329D-01 0.560D-01 0.992D+00 + Coeff: -0.125D-04 0.452D-04 0.493D-03 0.102D-02-0.231D-02-0.138D-01 + Coeff: -0.329D-01 0.560D-01 0.992D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=7.94D-09 MaxDP=2.74D-07 DE=-2.01D-11 OVMax= 7.68D-07 + + SCF Done: E(RwB97XD) = -210.338224955 A.U. after 9 cycles + NFock= 9 Conv=0.79D-08 -V/T= 2.0030 + KE= 2.097079020887D+02 PE=-7.502968162506D+02 EE= 2.011461428551D+02 + Leave Link 502 at Thu Aug 8 20:26:42 2024, MaxMem= 939524096 cpu: 431.2 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.17824908D+02 + + Leave Link 801 at Thu Aug 8 20:26:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 20:26:42 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 20:26:42 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 20:27:41 2024, MaxMem= 939524096 cpu: 581.6 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.82D-02 1.02D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.49D-02 4.75D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 8.75D-04 5.06D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 9.66D-06 5.99D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 7.64D-08 5.27D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.68D-10 3.10D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.21D-12 2.48D-07. + 7 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 3.07D-14 2.29D-08. + InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 + Solved reduced A of dimension 217 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 20:31:12 2024, MaxMem= 939524096 cpu: 2082.7 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 20:31:12 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 20:31:12 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 20:33:41 2024, MaxMem= 939524096 cpu: 1482.8 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.58758590D-01 3.42126100D-02-4.33819314D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.023787124 0.004435601 0.001533302 + 2 1 -0.000382603 -0.000217534 -0.000100268 + 3 1 -0.001973286 -0.000725936 -0.000291151 + 4 7 0.028395266 -0.000822907 -0.000291181 + 5 1 0.000251237 -0.000634760 -0.000346154 + 6 1 -0.003147520 0.002243990 0.001182053 + 7 6 -0.020836762 0.005057651 0.001562874 + 8 1 -0.002601004 -0.001141485 -0.000150291 + 9 1 -0.004518826 -0.001835135 -0.001275011 + 10 8 -0.017555923 -0.005735207 -0.001039552 + 11 1 -0.001417702 -0.000624278 -0.000784622 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.028395266 RMS 0.008270863 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.194246D+00 + 2 -0.141578D+00 0.866137D+00 + 3 -0.475967D-01 -0.217835D-01 0.635161D+00 + 4 -0.417739D-01 0.106515D-01 -0.588031D-02 0.306973D-01 + 5 0.779099D-02 -0.107807D+00 0.100415D+00 -0.121014D-01 0.131573D+00 + 6 -0.393625D-02 0.107005D+00 -0.271521D+00 0.718339D-02 -0.122688D+00 + 7 -0.589964D-01 0.296997D-01 0.497806D-01 0.678301D-02 0.320744D-03 + 8 0.273434D-01 -0.110198D+00 -0.925513D-01 -0.229865D-02 0.860871D-02 + 9 0.476280D-01 -0.973099D-01 -0.251587D+00 0.610154D-02 -0.126625D-01 + 10 -0.711377D-01 0.822844D-01 0.115504D-01 -0.554970D-02 0.131520D-02 + 11 0.104409D+00 -0.614847D+00 -0.324177D-01 0.143546D-03 -0.276591D-01 + 12 0.316971D-02 0.282857D-01 -0.115039D+00 -0.483854D-02 0.329992D-01 + 13 0.306107D-02 0.657129D-02 -0.490033D-02 0.162379D-01 0.407051D-02 + 14 0.483056D-03 -0.293957D-01 0.475165D-01 0.324547D-02 -0.485205D-02 + 15 0.285216D-02 -0.135759D-01 -0.443481D-02 0.522596D-03 0.200133D-02 + 16 0.282148D-02 0.239323D-01 -0.636971D-03 -0.152100D-02 -0.795576D-03 + 17 0.385961D-02 0.105890D-02 -0.136858D-02 -0.893428D-03 -0.287368D-03 + 18 0.602663D-04 0.228156D-03 0.157248D-03 -0.225416D-03 0.210065D-03 + 19 -0.101785D-01 -0.705019D-02 0.422081D-03 -0.658253D-04 0.178948D-04 + 20 -0.844636D-02 -0.212114D-01 -0.106744D-02 0.369769D-02 0.301536D-03 + 21 -0.131579D-02 -0.607374D-02 0.144912D-02 0.500478D-04 0.242692D-03 + 22 0.121642D-02 0.254686D-02 -0.181619D-03 -0.851955D-03 -0.184923D-03 + 23 -0.942675D-04 0.546734D-03 0.366574D-03 -0.215029D-03 0.566051D-05 + 24 -0.729589D-05 -0.336140D-03 -0.555669D-04 0.124647D-03 -0.100394D-03 + 25 0.110287D-02 0.276795D-02 0.614633D-03 -0.417018D-03 0.502948D-05 + 26 -0.257643D-03 0.672377D-03 -0.336002D-03 -0.823007D-04 -0.114601D-04 + 27 0.237239D-03 0.160433D-02 0.559037D-04 -0.187180D-03 -0.432111D-04 + 28 -0.277428D-01 -0.274801D-01 -0.287595D-02 0.304865D-02 0.468130D-03 + 29 0.166091D-01 0.126036D-01 0.162062D-02 -0.342049D-02 -0.648998D-04 + 30 0.175212D-02 0.247253D-02 -0.337595D-02 -0.981060D-03 -0.566593D-03 + 31 0.738166D-02 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-0.985848D-02 0.965452D-02 -0.244272D-01 -0.100256D+00 0.391621D-01 + 23 -0.430491D-02 0.734797D-02 -0.123441D-01 0.339493D-01 -0.717378D-01 + 24 0.175050D-03 0.883667D-03 -0.320420D-02 -0.934589D-01 0.702638D-01 + 25 -0.170308D-01 0.239955D-02 0.255047D-01 -0.127575D+00 0.235985D-01 + 26 -0.753674D-02 0.373461D-02 0.124445D-01 0.161085D-01 -0.476219D-01 + 27 -0.331045D-02 0.989386D-03 0.371246D-02 0.118022D+00 -0.271106D-01 + 28 0.159834D-01 -0.248367D-01 -0.134936D-02 -0.101119D+00 0.418516D-01 + 29 -0.106597D-01 -0.350051D-01 -0.234136D-02 0.724226D-02 -0.261561D+00 + 30 -0.122063D-03 -0.646384D-02 -0.147308D-02 -0.843257D-03 -0.186790D-01 + 31 -0.156220D-01 -0.496893D-02 -0.668213D-03 0.112454D-02 0.259392D-01 + 32 0.267608D-02 0.221120D-02 -0.169199D-04 0.419011D-01 -0.173904D-01 + 33 0.132852D-03 -0.294622D-04 0.204732D-02 0.455998D-02 -0.861724D-03 + 21 22 23 24 25 + 21 0.568515D+00 + 22 -0.925633D-01 0.102288D+00 + 23 0.661584D-01 -0.485779D-01 0.968146D-01 + 24 -0.231858D+00 0.103661D+00 -0.790716D-01 0.241525D+00 + 25 0.118082D+00 0.919209D-02 -0.260647D-02 -0.135392D-01 0.136051D+00 + 26 -0.225697D-01 -0.675922D-02 0.294329D-02 0.658495D-02 -0.295898D-01 + 27 -0.223095D+00 0.163573D-01 -0.154514D-02 -0.200994D-01 -0.131770D+00 + 28 0.195836D-02 0.697061D-03 0.238109D-01 0.223161D-02 0.706369D-04 + 29 -0.183065D-01 0.471054D-02 -0.316187D-01 0.234090D-02 0.413562D-02 + 30 -0.588240D-01 -0.150868D-02 0.228705D-01 0.139259D-01 0.115285D-02 + 31 0.554328D-02 -0.242435D-02 -0.203436D-02 0.188103D-02 -0.281228D-02 + 32 -0.148065D-02 0.139093D-02 -0.408327D-02 -0.902329D-03 0.117181D-02 + 33 -0.599391D-02 -0.115674D-02 0.359569D-02 -0.629664D-03 0.155300D-02 + 26 27 28 29 30 + 26 0.686018D-01 + 27 0.364296D-01 0.234183D+00 + 28 0.288670D-01 0.238699D-02 0.605464D+00 + 29 -0.240100D-01 -0.967902D-02 -0.123051D+00 0.409324D+00 + 30 -0.276499D-01 0.663740D-02 -0.852743D-02 0.369478D-01 0.265197D-01 + 31 -0.133649D-02 -0.318287D-02 -0.484933D+00 0.987832D-01 0.792045D-02 + 32 -0.411435D-02 0.590223D-03 0.680327D-01 -0.529789D-01 -0.622617D-02 + 33 -0.461067D-02 -0.135592D-02 0.522095D-02 -0.620967D-02 0.112876D-01 + 31 32 33 + 31 0.502863D+00 + 32 -0.106690D+00 0.752075D-01 + 33 -0.781690D-02 0.797276D-02 -0.649859D-02 + Leave Link 716 at Thu Aug 8 20:33:41 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 21 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000017487 + Cycle 3 NS= 96 Truncation Error = 0.000000021 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000044 at pt 34 + Maximum DWI gradient std dev = 0.000660872 at pt 47 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.338225 + Old End Point Energy = -210.338225 + Corrected End Point Energy = -210.338225 + Predictor End-Start Dist. = 0.077106 + Old End-Start Dist. = 0.077106 + New End-Start Dist. = 0.077089 + New End-Old End Dist. = 0.000062 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 21 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.437411 -0.473614 0.039184 + 2 1 1.479818 -1.019634 0.980080 + 3 1 1.675846 -1.027142 -0.871393 + 4 7 1.232272 0.777431 0.073643 + 5 1 1.274418 1.188937 -0.857873 + 6 1 -0.423690 1.104704 0.212442 + 7 6 -1.347284 0.560370 0.042748 + 8 1 -1.825603 0.977009 -0.846491 + 9 1 -1.950628 0.770832 0.928074 + 10 8 -1.147543 -0.807627 -0.090490 + 11 1 -0.212577 -1.011951 -0.107469 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07709 + NET REACTION COORDINATE UP TO THIS POINT = 1.60627 + # OF POINTS ALONG THE PATH = 21 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 22 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 20:33:41 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.442792 -0.472699 0.039532 + 2 1 0 1.479399 -1.020133 0.979883 + 3 1 0 1.670966 -1.029043 -0.872153 + 4 7 0 1.237867 0.777341 0.073576 + 5 1 0 1.275331 1.187329 -0.858810 + 6 1 0 -0.432098 1.110321 0.215688 + 7 6 0 -1.352158 0.561421 0.043093 + 8 1 0 -1.832372 0.974135 -0.846986 + 9 1 0 -1.962753 0.766027 0.924719 + 10 8 0 -1.150584 -0.808558 -0.090658 + 11 1 0 -0.216387 -1.013274 -0.109637 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088707 0.000000 + 3 H 1.092132 1.861938 0.000000 + 4 N 1.267183 2.027472 2.084466 0.000000 + 5 H 1.894929 2.880160 2.251446 1.019234 0.000000 + 6 H 2.460121 2.962541 3.191105 1.708758 2.018858 + 7 C 2.980128 3.375886 3.536457 2.599188 2.847612 + 8 H 3.688624 4.275790 4.035682 3.211313 3.115030 + 9 H 3.730380 3.878379 4.433389 3.311879 3.720707 + 10 O 2.618272 2.847390 2.936068 2.871715 3.233989 + 11 H 1.751384 2.015636 2.035627 2.314027 2.762089 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.085169 0.000000 + 8 H 1.763120 1.092328 0.000000 + 9 H 1.721677 1.091767 1.788644 0.000000 + 10 O 2.071755 1.391174 2.053013 2.042040 0.000000 + 11 H 2.159172 1.947554 2.665499 2.699185 0.956553 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7987442 4.6575012 3.7019176 + Leave Link 202 at Thu Aug 8 20:33:41 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.9107199030 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038666208 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.9068532822 Hartrees. + Leave Link 301 at Thu Aug 8 20:33:41 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.17D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 20:33:42 2024, MaxMem= 939524096 cpu: 1.6 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 20:33:42 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000976 -0.000204 -0.000129 + Rot= 1.000000 -0.000012 0.000030 -0.000063 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.411852049416 + Leave Link 401 at Thu Aug 8 20:33:43 2024, MaxMem= 939524096 cpu: 16.2 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.339293320987 + DIIS: error= 4.61D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.339293320987 IErMin= 1 ErrMin= 4.61D-04 + ErrMax= 4.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-05 BMatP= 6.84D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.61D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.596 Goal= None Shift= 0.000 + RMSDP=3.81D-05 MaxDP=1.30D-03 OVMax= 2.75D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.80D-05 CP: 1.00D+00 + E= -210.339343405656 Delta-E= -0.000050084669 Rises=F Damp=F + DIIS: error= 6.51D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.339343405656 IErMin= 2 ErrMin= 6.51D-05 + ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 6.84D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.386D-01 0.104D+01 + Coeff: -0.386D-01 0.104D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.18D-06 MaxDP=2.52D-04 DE=-5.01D-05 OVMax= 9.73D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 6.51D-06 CP: 1.00D+00 1.17D+00 + E= -210.339346353857 Delta-E= -0.000002948201 Rises=F Damp=F + DIIS: error= 5.13D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.339346353857 IErMin= 3 ErrMin= 5.13D-05 + ErrMax= 5.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-07 BMatP= 1.69D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.314D-01 0.399D+00 0.633D+00 + Coeff: -0.314D-01 0.399D+00 0.633D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.71D-06 MaxDP=1.86D-04 DE=-2.95D-06 OVMax= 5.15D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.51D-06 CP: 1.00D+00 1.20D+00 9.62D-01 + E= -210.339347059084 Delta-E= -0.000000705228 Rises=F Damp=F + DIIS: error= 1.69D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.339347059084 IErMin= 4 ErrMin= 1.69D-05 + ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 7.79D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.488D-02-0.581D-01 0.285D+00 0.778D+00 + Coeff: -0.488D-02-0.581D-01 0.285D+00 0.778D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.58D-06 MaxDP=6.42D-05 DE=-7.05D-07 OVMax= 2.30D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 8.22D-07 CP: 1.00D+00 1.21D+00 1.14D+00 9.76D-01 + E= -210.339347264419 Delta-E= -0.000000205335 Rises=F Damp=F + DIIS: error= 5.49D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.339347264419 IErMin= 5 ErrMin= 5.49D-06 + ErrMax= 5.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-09 BMatP= 1.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.259D-02-0.678D-01 0.899D-02 0.182D+00 0.874D+00 + Coeff: 0.259D-02-0.678D-01 0.899D-02 0.182D+00 0.874D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.76D-07 MaxDP=1.55D-05 DE=-2.05D-07 OVMax= 9.46D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.81D-07 CP: 1.00D+00 1.22D+00 1.20D+00 1.10D+00 1.16D+00 + E= -210.339347280793 Delta-E= -0.000000016373 Rises=F Damp=F + DIIS: error= 2.67D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.339347280793 IErMin= 6 ErrMin= 2.67D-06 + ErrMax= 2.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-09 BMatP= 8.25D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.159D-02-0.258D-01-0.184D-01 0.972D-02 0.409D+00 0.624D+00 + Coeff: 0.159D-02-0.258D-01-0.184D-01 0.972D-02 0.409D+00 0.624D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.56D-07 MaxDP=1.03D-05 DE=-1.64D-08 OVMax= 2.35D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.00D-07 CP: 1.00D+00 1.22D+00 1.20D+00 1.11D+00 1.27D+00 + CP: 9.85D-01 + E= -210.339347282918 Delta-E= -0.000000002125 Rises=F Damp=F + DIIS: error= 4.54D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.339347282918 IErMin= 7 ErrMin= 4.54D-07 + ErrMax= 4.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 2.17D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.550D-04 0.455D-02-0.395D-02-0.288D-01-0.443D-01 0.151D+00 + Coeff-Com: 0.921D+00 + Coeff: -0.550D-04 0.455D-02-0.395D-02-0.288D-01-0.443D-01 0.151D+00 + Coeff: 0.921D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=8.09D-08 MaxDP=1.94D-06 DE=-2.13D-09 OVMax= 9.99D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 4.14D-08 CP: 1.00D+00 1.22D+00 1.21D+00 1.12D+00 1.33D+00 + CP: 1.13D+00 1.18D+00 + E= -210.339347283168 Delta-E= -0.000000000250 Rises=F Damp=F + DIIS: error= 1.64D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.339347283168 IErMin= 8 ErrMin= 1.64D-07 + ErrMax= 1.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 1.37D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.169D-03 0.400D-02 0.825D-03-0.100D-01-0.545D-01-0.145D-01 + Coeff-Com: 0.290D+00 0.784D+00 + Coeff: -0.169D-03 0.400D-02 0.825D-03-0.100D-01-0.545D-01-0.145D-01 + Coeff: 0.290D+00 0.784D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.25D-08 MaxDP=7.32D-07 DE=-2.50D-10 OVMax= 2.71D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.25D-08 CP: 1.00D+00 1.22D+00 1.21D+00 1.12D+00 1.34D+00 + CP: 1.17D+00 1.28D+00 1.14D+00 + E= -210.339347283196 Delta-E= -0.000000000028 Rises=F Damp=F + DIIS: error= 7.17D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.339347283196 IErMin= 9 ErrMin= 7.17D-08 + ErrMax= 7.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-13 BMatP= 1.38D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.505D-05-0.202D-03 0.558D-03 0.211D-02 0.713D-04-0.162D-01 + Coeff-Com: -0.566D-01 0.209D-01 0.105D+01 + Coeff: -0.505D-05-0.202D-03 0.558D-03 0.211D-02 0.713D-04-0.162D-01 + Coeff: -0.566D-01 0.209D-01 0.105D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.17D-09 MaxDP=3.28D-07 DE=-2.78D-11 OVMax= 1.29D-06 + + SCF Done: E(RwB97XD) = -210.339347283 A.U. after 9 cycles + NFock= 9 Conv=0.92D-08 -V/T= 2.0030 + KE= 2.097024902413D+02 PE=-7.499006069683D+02 EE= 2.009519161616D+02 + Leave Link 502 at Thu Aug 8 20:34:31 2024, MaxMem= 939524096 cpu: 460.9 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.17853861D+02 + + Leave Link 801 at Thu Aug 8 20:34:31 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 20:34:32 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 20:34:32 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 20:35:27 2024, MaxMem= 939524096 cpu: 550.5 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.82D-02 1.00D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.51D-02 4.63D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 8.89D-04 5.22D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 9.81D-06 6.13D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 7.74D-08 5.37D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.72D-10 3.04D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.21D-12 2.47D-07. + 7 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 3.07D-14 2.25D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.49D-16 3.24D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 + Solved reduced A of dimension 218 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 20:38:58 2024, MaxMem= 939524096 cpu: 2075.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 20:38:58 2024, MaxMem= 939524096 cpu: 3.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 20:38:58 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 20:41:23 2024, MaxMem= 939524096 cpu: 1434.8 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.55270011D-01 3.05920624D-02-4.35630660D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.022305314 0.003402222 0.001422602 + 2 1 0.000067331 -0.000137150 -0.000050183 + 3 1 -0.001552669 -0.000621897 -0.000226751 + 4 7 0.027488987 -0.000099518 -0.000374406 + 5 1 0.000399033 -0.000530200 -0.000313992 + 6 1 -0.002889676 0.001808179 0.001153068 + 7 6 -0.020893785 0.003974742 0.001411038 + 8 1 -0.002269622 -0.000931886 -0.000198481 + 9 1 -0.004186380 -0.001627191 -0.001161975 + 10 8 -0.017177094 -0.004895155 -0.000884388 + 11 1 -0.001291438 -0.000342147 -0.000776532 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.027488987 RMS 0.007953256 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.192565D+00 + 2 -0.138988D+00 0.872108D+00 + 3 -0.462920D-01 -0.215366D-01 0.635117D+00 + 4 -0.419197D-01 0.943545D-02 -0.458683D-02 0.305189D-01 + 5 0.695633D-02 -0.108236D+00 0.100602D+00 -0.112622D-01 0.131955D+00 + 6 -0.305437D-02 0.107070D+00 -0.271303D+00 0.609931D-02 -0.122861D+00 + 7 -0.582531D-01 0.281946D-01 0.474513D-01 0.687357D-02 0.360655D-03 + 8 0.261143D-01 -0.110857D+00 -0.930765D-01 -0.218103D-02 0.863996D-02 + 9 0.456550D-01 -0.977908D-01 -0.251750D+00 0.584801D-02 -0.127281D-01 + 10 -0.704690D-01 0.835807D-01 0.114211D-01 -0.572449D-02 0.128999D-02 + 11 0.104069D+00 -0.619951D+00 -0.324571D-01 0.358325D-03 -0.276447D-01 + 12 0.290478D-02 0.283419D-01 -0.114882D+00 -0.484381D-02 0.330495D-01 + 13 0.309876D-02 0.653276D-02 -0.509220D-02 0.163436D-01 0.398034D-02 + 14 0.612059D-03 -0.294915D-01 0.476016D-01 0.331087D-02 -0.485502D-02 + 15 0.286883D-02 -0.135936D-01 -0.453944D-02 0.467299D-03 0.199210D-02 + 16 0.257442D-02 0.225569D-01 -0.640372D-03 -0.138340D-02 -0.758607D-03 + 17 0.362345D-02 0.103731D-02 -0.131692D-02 -0.857947D-03 -0.269951D-03 + 18 0.366348D-04 0.223683D-03 0.141176D-03 -0.213066D-03 0.208890D-03 + 19 -0.975344D-02 -0.655465D-02 0.460862D-03 -0.845167D-04 0.240857D-04 + 20 -0.791685D-02 -0.200210D-01 -0.995658D-03 0.349766D-02 0.251298D-03 + 21 -0.124392D-02 -0.584268D-02 0.137512D-02 0.374051D-04 0.228698D-03 + 22 0.114247D-02 0.240111D-02 -0.162316D-03 -0.809720D-03 -0.175061D-03 + 23 -0.102193D-03 0.497787D-03 0.361200D-03 -0.205298D-03 0.760603D-05 + 24 -0.640971D-05 -0.321062D-03 -0.523958D-04 0.118718D-03 -0.990195D-04 + 25 0.102642D-02 0.258861D-02 0.589839D-03 -0.394944D-03 0.109967D-04 + 26 -0.264329D-03 0.608823D-03 -0.337014D-03 -0.781220D-04 -0.764975D-05 + 27 0.226818D-03 0.155827D-02 0.567570D-04 -0.181373D-03 -0.406380D-04 + 28 -0.266053D-01 -0.263732D-01 -0.276478D-02 0.289354D-02 0.405607D-03 + 29 0.157599D-01 0.117768D-01 0.151798D-02 -0.324961D-02 -0.320296D-04 + 30 0.173326D-02 0.238280D-02 -0.333226D-02 -0.946785D-03 -0.557241D-03 + 31 0.659328D-02 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-0.972278D-02 0.958686D-02 -0.243756D-01 -0.100789D+00 0.386561D-01 + 23 -0.435239D-02 0.739626D-02 -0.124866D-01 0.335916D-01 -0.711289D-01 + 24 0.181774D-03 0.881500D-03 -0.319121D-02 -0.938189D-01 0.697366D-01 + 25 -0.168661D-01 0.233921D-02 0.253214D-01 -0.129657D+00 0.229241D-01 + 26 -0.762418D-02 0.372101D-02 0.125625D-01 0.155189D-01 -0.471970D-01 + 27 -0.344530D-02 0.102068D-02 0.393261D-02 0.119030D+00 -0.261615D-01 + 28 0.157668D-01 -0.246596D-01 -0.130412D-02 -0.101151D+00 0.420767D-01 + 29 -0.954297D-02 -0.346194D-01 -0.235537D-02 0.677553D-02 -0.258412D+00 + 30 0.211948D-04 -0.650744D-02 -0.148816D-02 -0.883715D-03 -0.184014D-01 + 31 -0.146211D-01 -0.493030D-02 -0.680891D-03 0.841978D-03 0.244883D-01 + 32 0.251163D-02 0.227103D-02 -0.389185D-04 0.419151D-01 -0.170449D-01 + 33 0.145160D-03 -0.223323D-04 0.201986D-02 0.459233D-02 -0.860018D-03 + 21 22 23 24 25 + 21 0.567901D+00 + 22 -0.929275D-01 0.102664D+00 + 23 0.655949D-01 -0.482327D-01 0.961803D-01 + 24 -0.232062D+00 0.103946D+00 -0.784563D-01 0.241926D+00 + 25 0.119000D+00 0.929957D-02 -0.252605D-02 -0.134681D-01 0.138096D+00 + 26 -0.215545D-01 -0.673073D-02 0.290214D-02 0.652495D-02 -0.291146D-01 + 27 -0.221823D+00 0.164994D-01 -0.143835D-02 -0.202475D-01 -0.132743D+00 + 28 0.208995D-02 0.573904D-03 0.237637D-01 0.223607D-02 -0.132162D-03 + 29 -0.180535D-01 0.493358D-02 -0.316045D-01 0.230056D-02 0.434429D-02 + 30 -0.585363D-01 -0.164921D-02 0.228512D-01 0.138683D-01 0.130824D-02 + 31 0.535682D-02 -0.228500D-02 -0.197018D-02 0.185243D-02 -0.263927D-02 + 32 -0.152870D-02 0.138667D-02 -0.407099D-02 -0.897853D-03 0.116710D-02 + 33 -0.613415D-02 -0.115699D-02 0.359943D-02 -0.614760D-03 0.155582D-02 + 26 27 28 29 30 + 26 0.681702D-01 + 27 0.352444D-01 0.232938D+00 + 28 0.290445D-01 0.237543D-02 0.608340D+00 + 29 -0.239039D-01 -0.957566D-02 -0.124780D+00 0.405864D+00 + 30 -0.275159D-01 0.654351D-02 -0.982949D-02 0.368094D-01 0.263032D-01 + 31 -0.127225D-02 -0.314624D-02 -0.488685D+00 0.100585D+00 0.917091D-02 + 32 -0.415219D-02 0.590590D-03 0.686828D-01 -0.533064D-01 -0.642184D-02 + 33 -0.463044D-02 -0.134291D-02 0.632473D-02 -0.646645D-02 0.114389D-01 + 31 32 33 + 31 0.506432D+00 + 32 -0.107461D+00 0.750256D-01 + 33 -0.901729D-02 0.821464D-02 -0.655100D-02 + Leave Link 716 at Thu Aug 8 20:41:23 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 22 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000016440 + Cycle 3 NS= 96 Truncation Error = 0.000000020 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000028 at pt 34 + Maximum DWI gradient std dev = 0.000568417 at pt 47 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.339347 + Old End Point Energy = -210.339347 + Corrected End Point Energy = -210.339347 + Predictor End-Start Dist. = 0.077108 + Old End-Start Dist. = 0.077108 + New End-Start Dist. = 0.077093 + New End-Old End Dist. = 0.000053 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 22 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.442791 -0.472702 0.039531 + 2 1 1.479403 -1.020130 0.979880 + 3 1 1.670965 -1.029033 -0.872142 + 4 7 1.237866 0.777342 0.073577 + 5 1 1.275332 1.187329 -0.858805 + 6 1 -0.432091 1.110319 0.215689 + 7 6 -1.352159 0.561421 0.043094 + 8 1 -1.832368 0.974135 -0.846985 + 9 1 -1.962742 0.766028 0.924713 + 10 8 -1.150585 -0.808557 -0.090658 + 11 1 -0.216377 -1.013274 -0.109638 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07709 + NET REACTION COORDINATE UP TO THIS POINT = 1.68336 + # OF POINTS ALONG THE PATH = 22 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 23 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 20:41:23 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.448121 -0.471956 0.039872 + 2 1 0 1.480162 -1.020435 0.979803 + 3 1 0 1.666973 -1.030751 -0.872761 + 4 7 0 1.243577 0.777374 0.073491 + 5 1 0 1.276682 1.185906 -0.859701 + 6 1 0 -0.440238 1.115048 0.219024 + 7 6 0 -1.357296 0.562283 0.043423 + 8 1 0 -1.838601 0.971682 -0.847631 + 9 1 0 -1.974618 0.761536 0.921477 + 10 8 0 -1.153725 -0.809395 -0.090808 + 11 1 0 -0.220044 -1.013901 -0.111912 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088727 0.000000 + 3 H 1.092267 1.861988 0.000000 + 4 N 1.266410 2.027188 2.084220 0.000000 + 5 H 1.893973 2.879779 2.250793 1.019236 0.000000 + 6 H 2.473171 2.971028 3.199498 1.723495 2.028912 + 7 C 2.989987 3.381267 3.538834 2.609925 2.853486 + 8 H 3.697877 4.280448 4.037254 3.222739 3.122664 + 9 H 3.743510 3.887715 4.437653 3.328079 3.731439 + 10 O 2.626888 2.850983 2.935436 2.879564 3.237176 + 11 H 1.760544 2.020541 2.034701 2.320609 2.763790 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.085072 0.000000 + 8 H 1.764576 1.092355 0.000000 + 9 H 1.724161 1.091681 1.786730 0.000000 + 10 O 2.075703 1.393183 2.052820 2.041179 0.000000 + 11 H 2.165740 1.949827 2.665248 2.701592 0.956048 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7895862 4.6259691 3.6813031 + Leave Link 202 at Thu Aug 8 20:41:23 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.7110536200 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038727135 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.7071809065 Hartrees. + Leave Link 301 at Thu Aug 8 20:41:23 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.17D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 20:41:23 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 20:41:23 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000875 -0.000174 -0.000122 + Rot= 1.000000 -0.000016 0.000033 -0.000064 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.413232675333 + Leave Link 401 at Thu Aug 8 20:41:25 2024, MaxMem= 939524096 cpu: 17.1 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.340365598107 + DIIS: error= 4.11D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.340365598107 IErMin= 1 ErrMin= 4.11D-04 + ErrMax= 4.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-05 BMatP= 5.54D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.11D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.595 Goal= None Shift= 0.000 + RMSDP=3.43D-05 MaxDP=1.13D-03 OVMax= 2.54D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.42D-05 CP: 1.00D+00 + E= -210.340407563287 Delta-E= -0.000041965179 Rises=F Damp=F + DIIS: error= 5.91D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.340407563287 IErMin= 2 ErrMin= 5.91D-05 + ErrMax= 5.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-06 BMatP= 5.54D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.402D-01 0.104D+01 + Coeff: -0.402D-01 0.104D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=8.27D-06 MaxDP=2.23D-04 DE=-4.20D-05 OVMax= 8.68D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.91D-06 CP: 1.00D+00 1.17D+00 + E= -210.340410079277 Delta-E= -0.000002515991 Rises=F Damp=F + DIIS: error= 4.35D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.340410079277 IErMin= 3 ErrMin= 4.35D-05 + ErrMax= 4.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-07 BMatP= 1.42D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.326D-01 0.398D+00 0.635D+00 + Coeff: -0.326D-01 0.398D+00 0.635D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.45D-06 MaxDP=1.60D-04 DE=-2.52D-06 OVMax= 4.60D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.25D-06 CP: 1.00D+00 1.20D+00 9.61D-01 + E= -210.340410663107 Delta-E= -0.000000583830 Rises=F Damp=F + DIIS: error= 1.49D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.340410663107 IErMin= 4 ErrMin= 1.49D-05 + ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 6.47D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.477D-02-0.597D-01 0.277D+00 0.787D+00 + Coeff: -0.477D-02-0.597D-01 0.277D+00 0.787D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.43D-06 MaxDP=5.65D-05 DE=-5.84D-07 OVMax= 2.06D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.58D-07 CP: 1.00D+00 1.21D+00 1.14D+00 9.89D-01 + E= -210.340410828245 Delta-E= -0.000000165138 Rises=F Damp=F + DIIS: error= 5.32D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.340410828245 IErMin= 5 ErrMin= 5.32D-06 + ErrMax= 5.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-09 BMatP= 1.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.267D-02-0.687D-01 0.995D-02 0.200D+00 0.856D+00 + Coeff: 0.267D-02-0.687D-01 0.995D-02 0.200D+00 0.856D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.14D-07 MaxDP=1.36D-05 DE=-1.65D-07 OVMax= 9.01D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.62D-07 CP: 1.00D+00 1.22D+00 1.19D+00 1.11D+00 1.14D+00 + E= -210.340410842152 Delta-E= -0.000000013906 Rises=F Damp=F + DIIS: error= 2.54D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.340410842152 IErMin= 6 ErrMin= 2.54D-06 + ErrMax= 2.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 7.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.166D-02-0.263D-01-0.185D-01 0.154D-01 0.402D+00 0.625D+00 + Coeff: 0.166D-02-0.263D-01-0.185D-01 0.154D-01 0.402D+00 0.625D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.46D-07 MaxDP=8.96D-06 DE=-1.39D-08 OVMax= 2.25D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.32D-08 CP: 1.00D+00 1.22D+00 1.20D+00 1.13D+00 1.25D+00 + CP: 9.88D-01 + E= -210.340410844061 Delta-E= -0.000000001909 Rises=F Damp=F + DIIS: error= 4.89D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.340410844061 IErMin= 7 ErrMin= 4.89D-07 + ErrMax= 4.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 1.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.487D-04 0.461D-02-0.408D-02-0.302D-01-0.442D-01 0.155D+00 + Coeff-Com: 0.919D+00 + Coeff: -0.487D-04 0.461D-02-0.408D-02-0.302D-01-0.442D-01 0.155D+00 + Coeff: 0.919D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=7.70D-08 MaxDP=1.81D-06 DE=-1.91D-09 OVMax= 1.02D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.99D-08 CP: 1.00D+00 1.22D+00 1.20D+00 1.14D+00 1.31D+00 + CP: 1.14D+00 1.18D+00 + E= -210.340410844308 Delta-E= -0.000000000248 Rises=F Damp=F + DIIS: error= 1.75D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.340410844308 IErMin= 8 ErrMin= 1.75D-07 + ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 1.25D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.188D-03 0.424D-02 0.964D-03-0.107D-01-0.578D-01-0.211D-01 + Coeff-Com: 0.278D+00 0.806D+00 + Coeff: -0.188D-03 0.424D-02 0.964D-03-0.107D-01-0.578D-01-0.211D-01 + Coeff: 0.278D+00 0.806D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.38D-08 MaxDP=7.11D-07 DE=-2.48D-10 OVMax= 2.80D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.29D-08 CP: 1.00D+00 1.22D+00 1.20D+00 1.14D+00 1.32D+00 + CP: 1.18D+00 1.30D+00 1.19D+00 + E= -210.340410844338 Delta-E= -0.000000000030 Rises=F Damp=F + DIIS: error= 8.03D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.340410844338 IErMin= 9 ErrMin= 8.03D-08 + ErrMax= 8.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-12 BMatP= 1.36D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.574D-06-0.408D-03 0.632D-03 0.324D-02 0.180D-02-0.190D-01 + Coeff-Com: -0.772D-01 0.158D-02 0.109D+01 + Coeff: 0.574D-06-0.408D-03 0.632D-03 0.324D-02 0.180D-02-0.190D-01 + Coeff: -0.772D-01 0.158D-02 0.109D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.04D-08 MaxDP=4.03D-07 DE=-2.98D-11 OVMax= 1.73D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.83D-09 CP: 1.00D+00 1.22D+00 1.20D+00 1.14D+00 1.33D+00 + CP: 1.19D+00 1.33D+00 1.36D+00 1.35D+00 + E= -210.340410844343 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 2.38D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.340410844343 IErMin=10 ErrMin= 2.38D-08 + ErrMax= 2.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-13 BMatP= 1.07D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.265D-04-0.682D-03-0.124D-04 0.218D-02 0.796D-02-0.217D-03 + Coeff-Com: -0.480D-01-0.116D+00 0.165D+00 0.990D+00 + Coeff: 0.265D-04-0.682D-03-0.124D-04 0.218D-02 0.796D-02-0.217D-03 + Coeff: -0.480D-01-0.116D+00 0.165D+00 0.990D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=4.21D-09 MaxDP=1.91D-07 DE=-4.77D-12 OVMax= 8.06D-07 + + SCF Done: E(RwB97XD) = -210.340410844 A.U. after 10 cycles + NFock= 10 Conv=0.42D-08 -V/T= 2.0031 + KE= 2.096965536114D+02 PE=-7.494996313278D+02 EE= 2.007554859655D+02 + Leave Link 502 at Thu Aug 8 20:42:13 2024, MaxMem= 939524096 cpu: 465.3 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.17941408D+02 + + Leave Link 801 at Thu Aug 8 20:42:13 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 20:42:14 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 20:42:14 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 20:43:07 2024, MaxMem= 939524096 cpu: 526.1 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.82D-02 9.85D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.53D-02 4.47D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.01D-04 5.37D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 9.95D-06 6.25D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 7.82D-08 5.44D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.75D-10 2.99D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.21D-12 2.45D-07. + 6 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 3.04D-14 2.10D-08. + InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 20:46:35 2024, MaxMem= 939524096 cpu: 2049.2 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 20:46:35 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 20:46:35 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 20:48:57 2024, MaxMem= 939524096 cpu: 1407.0 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.52091255D-01 2.73888239D-02-4.37426097D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.020958369 0.002649820 0.001319317 + 2 1 0.000436878 -0.000068587 -0.000008423 + 3 1 -0.001183328 -0.000533123 -0.000170677 + 4 7 0.026560676 0.000390817 -0.000437840 + 5 1 0.000515921 -0.000445905 -0.000284669 + 6 1 -0.002651790 0.001425039 0.001120679 + 7 6 -0.020775030 0.003046483 0.001275486 + 8 1 -0.001981379 -0.000746230 -0.000235825 + 9 1 -0.003893087 -0.001440681 -0.001064993 + 10 8 -0.016799521 -0.004177711 -0.000737862 + 11 1 -0.001187711 -0.000099922 -0.000775193 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.026560676 RMS 0.007655975 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.190871D+00 + 2 -0.136696D+00 0.876767D+00 + 3 -0.449539D-01 -0.213411D-01 0.635164D+00 + 4 -0.420763D-01 0.843233D-02 -0.358003D-02 0.303736D-01 + 5 0.627768D-02 -0.108572D+00 0.100740D+00 -0.105835D-01 0.132243D+00 + 6 -0.240109D-02 0.107104D+00 -0.271143D+00 0.527175D-02 -0.122981D+00 + 7 -0.576178D-01 0.268707D-01 0.453468D-01 0.695721D-02 0.389230D-03 + 8 0.250221D-01 -0.111419D+00 -0.935393D-01 -0.207171D-02 0.866593D-02 + 9 0.438498D-01 -0.982159D-01 -0.251881D+00 0.561883D-02 -0.127873D-01 + 10 -0.698979D-01 0.845584D-01 0.112620D-01 -0.587072D-02 0.127972D-02 + 11 0.103619D+00 -0.623962D+00 -0.324478D-01 0.535463D-03 -0.276202D-01 + 12 0.264918D-02 0.284172D-01 -0.114790D+00 -0.484763D-02 0.330917D-01 + 13 0.312334D-02 0.648448D-02 -0.525608D-02 0.164382D-01 0.390007D-02 + 14 0.741324D-03 -0.295639D-01 0.476735D-01 0.336424D-02 -0.485920D-02 + 15 0.287452D-02 -0.136111D-01 -0.462946D-02 0.418645D-03 0.198312D-02 + 16 0.235272D-02 0.213353D-01 -0.635127D-03 -0.127915D-02 -0.727741D-03 + 17 0.342088D-02 0.101341D-02 -0.126981D-02 -0.821149D-03 -0.254077D-03 + 18 0.142329D-04 0.216746D-03 0.129868D-03 -0.200306D-03 0.207735D-03 + 19 -0.935814D-02 -0.612469D-02 0.491163D-03 -0.995221D-04 0.297232D-04 + 20 -0.748771D-02 -0.189592D-01 -0.934325D-03 0.331462D-02 0.208532D-03 + 21 -0.119084D-02 -0.563006D-02 0.130270D-02 0.278676D-04 0.216054D-03 + 22 0.107999D-02 0.227068D-02 -0.145729D-03 -0.769636D-03 -0.166152D-03 + 23 -0.105728D-03 0.456103D-03 0.355165D-03 -0.196252D-03 0.895497D-05 + 24 -0.548816D-05 -0.305529D-03 -0.495299D-04 0.113078D-03 -0.976987D-04 + 25 0.963540D-03 0.242828D-02 0.568787D-03 -0.373475D-03 0.161879D-04 + 26 -0.265535D-03 0.553834D-03 -0.336844D-03 -0.741646D-04 -0.429688D-05 + 27 0.219992D-03 0.151489D-02 0.582363D-04 -0.176001D-03 -0.382537D-04 + 28 -0.256217D-01 -0.253795D-01 -0.266633D-02 0.275242D-02 0.353079D-03 + 29 0.149949D-01 0.110286D-01 0.142300D-02 -0.309242D-02 -0.572644D-05 + 30 0.171957D-02 0.230203D-02 -0.328862D-02 -0.911272D-03 -0.546235D-03 + 31 0.618120D-02 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-0.961828D-02 0.952881D-02 -0.243291D-01 -0.101133D+00 0.381641D-01 + 23 -0.439899D-02 0.743698D-02 -0.126096D-01 0.332445D-01 -0.706275D-01 + 24 0.179655D-03 0.886860D-03 -0.319325D-02 -0.940354D-01 0.693065D-01 + 25 -0.167439D-01 0.228957D-02 0.251379D-01 -0.131606D+00 0.223135D-01 + 26 -0.771192D-02 0.370517D-02 0.126588D-01 0.149844D-01 -0.468276D-01 + 27 -0.358022D-02 0.104871D-02 0.414016D-02 0.119955D+00 -0.253063D-01 + 28 0.156147D-01 -0.244982D-01 -0.126002D-02 -0.101174D+00 0.423244D-01 + 29 -0.857746D-02 -0.343035D-01 -0.237628D-02 0.639828D-02 -0.255703D+00 + 30 0.152523D-03 -0.656562D-02 -0.149176D-02 -0.905388D-03 -0.181609D-01 + 31 -0.137460D-01 -0.488439D-02 -0.685965D-03 0.589393D-03 0.232099D-01 + 32 0.238628D-02 0.233290D-02 -0.525269D-04 0.419320D-01 -0.167290D-01 + 33 0.163244D-03 -0.158690D-04 0.199658D-02 0.463246D-02 -0.861414D-03 + 21 22 23 24 25 + 21 0.567462D+00 + 22 -0.931508D-01 0.102866D+00 + 23 0.651387D-01 -0.478890D-01 0.956465D-01 + 24 -0.232325D+00 0.104090D+00 -0.779613D-01 0.242368D+00 + 25 0.119841D+00 0.939100D-02 -0.245168D-02 -0.133869D-01 0.140031D+00 + 26 -0.206404D-01 -0.670952D-02 0.286769D-02 0.647441D-02 -0.286924D-01 + 27 -0.220631D+00 0.166373D-01 -0.134330D-02 -0.203727D-01 -0.133635D+00 + 28 0.222723D-02 0.461463D-03 0.237010D-01 0.223580D-02 -0.325411D-03 + 29 -0.178241D-01 0.514221D-02 -0.315866D-01 0.226451D-02 0.453643D-02 + 30 -0.582997D-01 -0.177602D-02 0.228435D-01 0.138221D-01 0.144461D-02 + 31 0.521036D-02 -0.215944D-02 -0.191222D-02 0.182320D-02 -0.248308D-02 + 32 -0.159775D-02 0.138366D-02 -0.405565D-02 -0.890378D-03 0.116494D-02 + 33 -0.624263D-02 -0.115804D-02 0.359798D-02 -0.601085D-03 0.155919D-02 + 26 27 28 29 30 + 26 0.677749D-01 + 27 0.341700D-01 0.231755D+00 + 28 0.292168D-01 0.236666D-02 0.610807D+00 + 29 -0.237829D-01 -0.947461D-02 -0.126063D+00 0.402741D+00 + 30 -0.273867D-01 0.645499D-02 -0.112220D-01 0.367079D-01 0.261762D-01 + 31 -0.121662D-02 -0.311565D-02 -0.491913D+00 0.101885D+00 0.105037D-01 + 32 -0.419116D-02 0.590288D-03 0.689510D-01 -0.534667D-01 -0.660731D-02 + 33 -0.464626D-02 -0.133075D-02 0.752071D-02 -0.672624D-02 0.115229D-01 + 31 32 33 + 31 0.509157D+00 + 32 -0.107990D+00 0.746820D-01 + 33 -0.103734D-01 0.844818D-02 -0.655934D-02 + Leave Link 716 at Thu Aug 8 20:48:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 23 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000014879 + Cycle 3 NS= 96 Truncation Error = 0.000000020 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000017 at pt 34 + Maximum DWI gradient std dev = 0.000487552 at pt 47 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.340411 + Old End Point Energy = -210.340411 + Corrected End Point Energy = -210.340411 + Predictor End-Start Dist. = 0.077110 + Old End-Start Dist. = 0.077110 + New End-Start Dist. = 0.077098 + New End-Old End Dist. = 0.000045 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 23 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.448120 -0.471958 0.039871 + 2 1 1.480165 -1.020433 0.979802 + 3 1 1.666972 -1.030743 -0.872752 + 4 7 1.243576 0.777375 0.073491 + 5 1 1.276683 1.185906 -0.859696 + 6 1 -0.440230 1.115045 0.219025 + 7 6 -1.357297 0.562282 0.043423 + 8 1 -1.838598 0.971682 -0.847629 + 9 1 -1.974608 0.761536 0.921471 + 10 8 -1.153725 -0.809395 -0.090808 + 11 1 -0.220038 -1.013903 -0.111913 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07710 + NET REACTION COORDINATE UP TO THIS POINT = 1.76046 + # OF POINTS ALONG THE PATH = 23 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 24 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 20:48:57 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.453390 -0.471342 0.040203 + 2 1 0 1.481984 -1.020558 0.979834 + 3 1 0 1.663836 -1.032291 -0.873235 + 4 7 0 1.249368 0.777498 0.073389 + 5 1 0 1.278420 1.184645 -0.860550 + 6 1 0 -0.448088 1.118913 0.222428 + 7 6 0 -1.362643 0.562967 0.043736 + 8 1 0 -1.844320 0.969638 -0.848406 + 9 1 0 -1.986232 0.757358 0.918343 + 10 8 0 -1.156953 -0.810147 -0.090937 + 11 1 0 -0.223587 -1.013881 -0.114310 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088743 0.000000 + 3 H 1.092392 1.862008 0.000000 + 4 N 1.265831 2.027007 2.084039 0.000000 + 5 H 1.893216 2.879475 2.250225 1.019242 0.000000 + 6 H 2.485505 2.979292 3.207551 1.737853 2.039115 + 7 C 2.999975 3.387585 3.541929 2.620974 2.859970 + 8 H 3.706877 4.285748 4.039244 3.233810 3.130156 + 9 H 3.756572 3.897857 4.442477 3.344169 3.742324 + 10 O 2.635503 2.855663 2.935675 2.887560 3.240762 + 11 H 1.769314 2.026368 2.034373 2.326772 2.765216 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.085089 0.000000 + 8 H 1.765909 1.092388 0.000000 + 9 H 1.726531 1.091599 1.785106 0.000000 + 10 O 2.078933 1.394951 2.052770 2.040447 0.000000 + 11 H 2.170854 1.951635 2.664586 2.703808 0.955628 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7815605 4.5941026 3.6605367 + Leave Link 202 at Thu Aug 8 20:48:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.5112900377 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038786135 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.5074114242 Hartrees. + Leave Link 301 at Thu Aug 8 20:48:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.17D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 20:48:57 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 20:48:57 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000779 -0.000146 -0.000117 + Rot= 1.000000 -0.000021 0.000035 -0.000064 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.414572150630 + Leave Link 401 at Thu Aug 8 20:48:59 2024, MaxMem= 939524096 cpu: 17.4 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.341384818221 + DIIS: error= 3.63D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.341384818221 IErMin= 1 ErrMin= 3.63D-04 + ErrMax= 3.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-05 BMatP= 4.53D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.63D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.594 Goal= None Shift= 0.000 + RMSDP=3.11D-05 MaxDP=9.94D-04 OVMax= 2.37D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.10D-05 CP: 1.00D+00 + E= -210.341420341099 Delta-E= -0.000035522878 Rises=F Damp=F + DIIS: error= 5.38D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.341420341099 IErMin= 2 ErrMin= 5.38D-05 + ErrMax= 5.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 4.53D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.412D-01 0.104D+01 + Coeff: -0.412D-01 0.104D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=7.53D-06 MaxDP=2.07D-04 DE=-3.55D-05 OVMax= 7.73D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.44D-06 CP: 1.00D+00 1.17D+00 + E= -210.341422500432 Delta-E= -0.000002159333 Rises=F Damp=F + DIIS: error= 3.68D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.341422500432 IErMin= 3 ErrMin= 3.68D-05 + ErrMax= 3.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-07 BMatP= 1.23D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.344D-01 0.404D+00 0.631D+00 + Coeff: -0.344D-01 0.404D+00 0.631D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.25D-06 MaxDP=1.38D-04 DE=-2.16D-06 OVMax= 4.11D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.05D-06 CP: 1.00D+00 1.20D+00 9.53D-01 + E= -210.341423010351 Delta-E= -0.000000509919 Rises=F Damp=F + DIIS: error= 1.37D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.341423010351 IErMin= 4 ErrMin= 1.37D-05 + ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 5.72D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.465D-02-0.611D-01 0.260D+00 0.805D+00 + Coeff: -0.465D-02-0.611D-01 0.260D+00 0.805D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.31D-06 MaxDP=5.02D-05 DE=-5.10D-07 OVMax= 1.84D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.03D-07 CP: 1.00D+00 1.21D+00 1.13D+00 1.01D+00 + E= -210.341423144233 Delta-E= -0.000000133882 Rises=F Damp=F + DIIS: error= 5.08D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.341423144233 IErMin= 5 ErrMin= 5.08D-06 + ErrMax= 5.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-09 BMatP= 1.05D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.277D-02-0.695D-01 0.891D-02 0.218D+00 0.840D+00 + Coeff: 0.277D-02-0.695D-01 0.891D-02 0.218D+00 0.840D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=4.64D-07 MaxDP=1.19D-05 DE=-1.34D-07 OVMax= 8.54D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.46D-07 CP: 1.00D+00 1.22D+00 1.18D+00 1.14D+00 1.12D+00 + E= -210.341423156221 Delta-E= -0.000000011988 Rises=F Damp=F + DIIS: error= 2.39D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.341423156221 IErMin= 6 ErrMin= 2.39D-06 + ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 6.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.173D-02-0.266D-01-0.186D-01 0.201D-01 0.394D+00 0.629D+00 + Coeff: 0.173D-02-0.266D-01-0.186D-01 0.201D-01 0.394D+00 0.629D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.38D-07 MaxDP=7.67D-06 DE=-1.20D-08 OVMax= 2.14D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 8.73D-08 CP: 1.00D+00 1.22D+00 1.19D+00 1.16D+00 1.24D+00 + CP: 9.95D-01 + E= -210.341423157967 Delta-E= -0.000000001745 Rises=F Damp=F + DIIS: error= 5.24D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.341423157967 IErMin= 7 ErrMin= 5.24D-07 + ErrMax= 5.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 1.61D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.340D-04 0.458D-02-0.419D-02-0.319D-01-0.425D-01 0.165D+00 + Coeff-Com: 0.909D+00 + Coeff: -0.340D-04 0.458D-02-0.419D-02-0.319D-01-0.425D-01 0.165D+00 + Coeff: 0.909D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=7.41D-08 MaxDP=1.91D-06 DE=-1.75D-09 OVMax= 1.03D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.88D-08 CP: 1.00D+00 1.22D+00 1.19D+00 1.17D+00 1.30D+00 + CP: 1.15D+00 1.18D+00 + E= -210.341423158210 Delta-E= -0.000000000244 Rises=F Damp=F + DIIS: error= 1.90D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.341423158210 IErMin= 8 ErrMin= 1.90D-07 + ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 1.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.211D-03 0.455D-02 0.114D-02-0.119D-01-0.615D-01-0.266D-01 + Coeff-Com: 0.271D+00 0.824D+00 + Coeff: -0.211D-03 0.455D-02 0.114D-02-0.119D-01-0.615D-01-0.266D-01 + Coeff: 0.271D+00 0.824D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.55D-08 MaxDP=8.73D-07 DE=-2.44D-10 OVMax= 3.41D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.34D-08 CP: 1.00D+00 1.22D+00 1.19D+00 1.17D+00 1.31D+00 + CP: 1.20D+00 1.31D+00 1.23D+00 + E= -210.341423158251 Delta-E= -0.000000000040 Rises=F Damp=F + DIIS: error= 8.45D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.341423158251 IErMin= 9 ErrMin= 8.45D-08 + ErrMax= 8.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-12 BMatP= 1.41D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.176D-05-0.510D-03 0.691D-03 0.417D-02 0.217D-02-0.223D-01 + Coeff-Com: -0.895D-01 0.379D-02 0.110D+01 + Coeff: 0.176D-05-0.510D-03 0.691D-03 0.417D-02 0.217D-02-0.223D-01 + Coeff: -0.895D-01 0.379D-02 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.13D-08 MaxDP=4.52D-07 DE=-4.04D-11 OVMax= 2.04D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.13D-09 CP: 1.00D+00 1.22D+00 1.19D+00 1.17D+00 1.32D+00 + CP: 1.21D+00 1.35D+00 1.43D+00 1.37D+00 + E= -210.341423158250 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 2.34D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -210.341423158251 IErMin=10 ErrMin= 2.34D-08 + ErrMax= 2.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-13 BMatP= 1.26D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.302D-04-0.765D-03-0.318D-04 0.262D-02 0.865D-02-0.249D-03 + Coeff-Com: -0.512D-01-0.118D+00 0.187D+00 0.972D+00 + Coeff: 0.302D-04-0.765D-03-0.318D-04 0.262D-02 0.865D-02-0.249D-03 + Coeff: -0.512D-01-0.118D+00 0.187D+00 0.972D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=4.40D-09 MaxDP=1.99D-07 DE= 6.82D-13 OVMax= 8.73D-07 + + SCF Done: E(RwB97XD) = -210.341423158 A.U. after 10 cycles + NFock= 10 Conv=0.44D-08 -V/T= 2.0031 + KE= 2.096903695068D+02 PE=-7.490978871626D+02 EE= 2.005586830734D+02 + Leave Link 502 at Thu Aug 8 20:49:49 2024, MaxMem= 939524096 cpu: 478.2 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18073493D+02 + + Leave Link 801 at Thu Aug 8 20:49:49 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 20:49:49 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 20:49:50 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 20:50:43 2024, MaxMem= 939524096 cpu: 534.4 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.81D-02 9.60D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.54D-02 4.74D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.13D-04 5.50D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.01D-05 6.34D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 7.89D-08 5.50D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.76D-10 2.94D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.19D-12 2.43D-07. + 6 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 3.00D-14 2.03D-08. + InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 20:54:09 2024, MaxMem= 939524096 cpu: 2027.3 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 20:54:10 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 20:54:10 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 20:56:31 2024, MaxMem= 939524096 cpu: 1406.5 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.49301385D-01 2.45618944D-02-4.39218687D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.019755369 0.002109036 0.001226601 + 2 1 0.000731114 -0.000011665 0.000025278 + 3 1 -0.000864224 -0.000458307 -0.000122766 + 4 7 0.025617736 0.000711375 -0.000486672 + 5 1 0.000605827 -0.000377796 -0.000258189 + 6 1 -0.002438517 0.001094443 0.001088776 + 7 6 -0.020505912 0.002266462 0.001154788 + 8 1 -0.001732807 -0.000584988 -0.000263286 + 9 1 -0.003634472 -0.001275776 -0.000983030 + 10 8 -0.016431326 -0.003573300 -0.000600065 + 11 1 -0.001102787 0.000100518 -0.000781436 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.025617736 RMS 0.007374785 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.189223D+00 + 2 -0.134694D+00 0.880403D+00 + 3 -0.435829D-01 -0.211898D-01 0.635287D+00 + 4 -0.422336D-01 0.762847D-02 -0.283127D-02 0.302508D-01 + 5 0.574515D-02 -0.108828D+00 0.100838D+00 -0.100562D-01 0.132452D+00 + 6 -0.195113D-02 0.107117D+00 -0.271039D+00 0.467421D-02 -0.123059D+00 + 7 -0.570842D-01 0.257155D-01 0.434585D-01 0.703465D-02 0.408529D-03 + 8 0.240576D-01 -0.111901D+00 -0.939468D-01 -0.197041D-02 0.868740D-02 + 9 0.422066D-01 -0.985910D-01 -0.251981D+00 0.541341D-02 -0.128410D-01 + 10 -0.693710D-01 0.852888D-01 0.110801D-01 -0.601074D-02 0.127868D-02 + 11 0.103105D+00 -0.627127D+00 -0.323975D-01 0.683376D-03 -0.275885D-01 + 12 0.240215D-02 0.285097D-01 -0.114747D+00 -0.484715D-02 0.331287D-01 + 13 0.313655D-02 0.642910D-02 -0.539441D-02 0.165246D-01 0.382994D-02 + 14 0.870137D-03 -0.296185D-01 0.477357D-01 0.340697D-02 -0.486392D-02 + 15 0.287063D-02 -0.136282D-01 -0.470785D-02 0.375259D-03 0.197450D-02 + 16 0.210899D-02 0.202426D-01 -0.628593D-03 -0.118249D-02 -0.698549D-03 + 17 0.324933D-02 0.983206D-03 -0.122617D-02 -0.787360D-03 -0.240550D-03 + 18 -0.642289D-05 0.206982D-03 0.122281D-03 -0.189281D-03 0.206118D-03 + 19 -0.897309D-02 -0.574940D-02 0.517005D-03 -0.114956D-03 0.346809D-04 + 20 -0.714814D-02 -0.180152D-01 -0.883214D-03 0.314803D-02 0.173182D-03 + 21 -0.115418D-02 -0.543498D-02 0.123189D-02 0.201466D-04 0.204721D-03 + 22 0.102796D-02 0.215316D-02 -0.131734D-03 -0.731857D-03 -0.158337D-03 + 23 -0.105618D-03 0.420638D-03 0.348747D-03 -0.188038D-03 0.972660D-05 + 24 -0.435911D-05 -0.289660D-03 -0.469847D-04 0.107875D-03 -0.964523D-04 + 25 0.913147D-03 0.228391D-02 0.550558D-03 -0.352716D-03 0.204415D-04 + 26 -0.262088D-03 0.506488D-03 -0.335536D-03 -0.704733D-04 -0.143520D-05 + 27 0.216409D-03 0.147425D-02 0.603219D-04 -0.171004D-03 -0.360757D-04 + 28 -0.247589D-01 -0.244807D-01 -0.258099D-02 0.262429D-02 0.309513D-03 + 29 0.143073D-01 0.103536D-01 0.133456D-02 -0.294826D-02 0.147348D-04 + 30 0.170974D-02 0.222879D-02 -0.324616D-02 -0.874965D-03 -0.533928D-03 + 31 0.601062D-02 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-0.952446D-02 0.947649D-02 -0.242913D-01 -0.101311D+00 0.376894D-01 + 23 -0.443565D-02 0.746978D-02 -0.127158D-01 0.329090D-01 -0.702272D-01 + 24 0.171195D-03 0.898797D-03 -0.320908D-02 -0.941201D-01 0.689665D-01 + 25 -0.166391D-01 0.224597D-02 0.249542D-01 -0.133444D+00 0.217622D-01 + 26 -0.778838D-02 0.368613D-02 0.127347D-01 0.144987D-01 -0.465121D-01 + 27 -0.370948D-02 0.107328D-02 0.433595D-02 0.120803D+00 -0.245384D-01 + 28 0.154707D-01 -0.243492D-01 -0.121492D-02 -0.101176D+00 0.425912D-01 + 29 -0.771491D-02 -0.340554D-01 -0.240535D-02 0.609060D-02 -0.253402D+00 + 30 0.275421D-03 -0.663858D-02 -0.148462D-02 -0.908792D-03 -0.179571D-01 + 31 -0.129684D-01 -0.482888D-02 -0.684670D-03 0.338715D-03 0.220829D-01 + 32 0.230613D-02 0.239212D-02 -0.595187D-04 0.419524D-01 -0.164395D-01 + 33 0.184997D-03 -0.868668D-05 0.197708D-02 0.467934D-02 -0.863876D-03 + 21 22 23 24 25 + 21 0.567171D+00 + 22 -0.932450D-01 0.102912D+00 + 23 0.647821D-01 -0.475502D-01 0.952074D-01 + 24 -0.232638D+00 0.104104D+00 -0.775784D-01 0.242841D+00 + 25 0.120610D+00 0.946733D-02 -0.238332D-02 -0.132967D-01 0.141869D+00 + 26 -0.198194D-01 -0.669548D-02 0.283929D-02 0.643286D-02 -0.283194D-01 + 27 -0.219503D+00 0.167715D-01 -0.125922D-02 -0.204773D-01 -0.134451D+00 + 28 0.237304D-02 0.360824D-03 0.236243D-01 0.223140D-02 -0.508165D-03 + 29 -0.176180D-01 0.533759D-02 -0.315656D-01 0.223296D-02 0.471368D-02 + 30 -0.581110D-01 -0.188882D-02 0.228468D-01 0.137866D-01 0.156287D-02 + 31 0.509636D-02 -0.204689D-02 -0.185920D-02 0.179349D-02 -0.234227D-02 + 32 -0.168626D-02 0.138098D-02 -0.403731D-02 -0.880352D-03 0.116448D-02 + 33 -0.632097D-02 -0.115990D-02 0.359145D-02 -0.588670D-03 0.156294D-02 + 26 27 28 29 30 + 26 0.674150D-01 + 27 0.331977D-01 0.230620D+00 + 28 0.293843D-01 0.235980D-02 0.612958D+00 + 29 -0.236473D-01 -0.937509D-02 -0.126936D+00 0.399928D+00 + 30 -0.272621D-01 0.637126D-02 -0.127143D-01 0.366402D-01 0.261297D-01 + 31 -0.116790D-02 -0.309026D-02 -0.494745D+00 0.102731D+00 0.119275D-01 + 32 -0.423146D-02 0.589308D-03 0.688665D-01 -0.534744D-01 -0.678108D-02 + 33 -0.465866D-02 -0.131938D-02 0.881985D-02 -0.698797D-02 0.115483D-01 + 31 32 33 + 31 0.511354D+00 + 32 -0.108261D+00 0.742041D-01 + 33 -0.118725D-01 0.867603D-02 -0.653246D-02 + Leave Link 716 at Thu Aug 8 20:56:31 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 24 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000013018 + Cycle 3 NS= 96 Truncation Error = 0.000000019 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000007 at pt 17 + Maximum DWI gradient std dev = 0.000413131 at pt 35 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.341423 + Old End Point Energy = -210.341423 + Corrected End Point Energy = -210.341423 + Predictor End-Start Dist. = 0.077112 + Old End-Start Dist. = 0.077112 + New End-Start Dist. = 0.077103 + New End-Old End Dist. = 0.000039 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 24 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.453389 -0.471344 0.040202 + 2 1 1.481986 -1.020557 0.979833 + 3 1 1.663836 -1.032284 -0.873227 + 4 7 1.249368 0.777499 0.073389 + 5 1 1.278420 1.184645 -0.860545 + 6 1 -0.448081 1.118910 0.222429 + 7 6 -1.362644 0.562967 0.043736 + 8 1 -1.844317 0.969638 -0.848405 + 9 1 -1.986224 0.757358 0.918337 + 10 8 -1.156953 -0.810146 -0.090938 + 11 1 -0.223583 -1.013883 -0.114311 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07710 + NET REACTION COORDINATE UP TO THIS POINT = 1.83756 + # OF POINTS ALONG THE PATH = 24 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 25 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 20:56:31 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.458598 -0.470824 0.040526 + 2 1 0 1.484729 -1.020519 0.979962 + 3 1 0 1.661504 -1.033680 -0.873585 + 4 7 0 1.255211 0.777687 0.073272 + 5 1 0 1.280489 1.183523 -0.861357 + 6 1 0 -0.455657 1.121980 0.225895 + 7 6 0 -1.368151 0.563491 0.044033 + 8 1 0 -1.849560 0.967981 -0.849292 + 9 1 0 -1.997604 0.753482 0.915303 + 10 8 0 -1.160258 -0.810821 -0.091046 + 11 1 0 -0.227039 -1.013281 -0.116853 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088755 0.000000 + 3 H 1.092510 1.862004 0.000000 + 4 N 1.265393 2.026897 2.083906 0.000000 + 5 H 1.892612 2.879231 2.249736 1.019250 0.000000 + 6 H 2.497150 2.987310 3.215291 1.751827 2.049416 + 7 C 3.010038 3.394698 3.545671 2.632253 2.866961 + 8 H 3.715622 4.291595 4.041634 3.244524 3.137485 + 9 H 3.769548 3.908697 4.447825 3.360120 3.753312 + 10 O 2.644110 2.861292 2.936729 2.895661 3.244694 + 11 H 1.777752 2.033028 2.034615 2.332548 2.766384 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.085186 0.000000 + 8 H 1.767119 1.092427 0.000000 + 9 H 1.728779 1.091522 1.783738 0.000000 + 10 O 2.081499 1.396495 2.052854 2.039836 0.000000 + 11 H 2.174646 1.953005 2.663539 2.705864 0.955277 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7748089 4.5620731 3.6397286 + Leave Link 202 at Thu Aug 8 20:56:31 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.3127640440 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038843137 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.3088797303 Hartrees. + Leave Link 301 at Thu Aug 8 20:56:31 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.18D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 20:56:31 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 20:56:31 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000692 -0.000120 -0.000112 + Rot= 1.000000 -0.000025 0.000038 -0.000064 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.415866288582 + Leave Link 401 at Thu Aug 8 20:56:33 2024, MaxMem= 939524096 cpu: 16.7 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.342357395501 + DIIS: error= 3.20D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.342357395501 IErMin= 1 ErrMin= 3.20D-04 + ErrMax= 3.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-05 BMatP= 3.75D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.593 Goal= None Shift= 0.000 + RMSDP=2.85D-05 MaxDP=8.82D-04 OVMax= 2.22D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.85D-05 CP: 1.00D+00 + E= -210.342387995237 Delta-E= -0.000030599736 Rises=F Damp=F + DIIS: error= 4.90D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.342387995237 IErMin= 2 ErrMin= 4.90D-05 + ErrMax= 4.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 3.75D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.416D-01 0.104D+01 + Coeff: -0.416D-01 0.104D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.94D-06 MaxDP=1.92D-04 DE=-3.06D-05 OVMax= 6.91D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.07D-06 CP: 1.00D+00 1.17D+00 + E= -210.342389871072 Delta-E= -0.000001875835 Rises=F Damp=F + DIIS: error= 3.22D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.342389871072 IErMin= 3 ErrMin= 3.22D-05 + ErrMax= 3.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-07 BMatP= 1.09D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.366D-01 0.414D+00 0.622D+00 + Coeff: -0.366D-01 0.414D+00 0.622D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.09D-06 MaxDP=1.30D-04 DE=-1.88D-06 OVMax= 3.70D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.90D-06 CP: 1.00D+00 1.19D+00 9.41D-01 + E= -210.342390336491 Delta-E= -0.000000465420 Rises=F Damp=F + DIIS: error= 1.25D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.342390336491 IErMin= 4 ErrMin= 1.25D-05 + ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-08 BMatP= 5.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.453D-02-0.623D-01 0.239D+00 0.828D+00 + Coeff: -0.453D-02-0.623D-01 0.239D+00 0.828D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.22D-06 MaxDP=4.58D-05 DE=-4.65D-07 OVMax= 1.64D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.58D-07 CP: 1.00D+00 1.21D+00 1.12D+00 1.04D+00 + E= -210.342390447063 Delta-E= -0.000000110572 Rises=F Damp=F + DIIS: error= 4.76D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.342390447063 IErMin= 5 ErrMin= 4.76D-06 + ErrMax= 4.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-09 BMatP= 8.34D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.292D-02-0.700D-01 0.571D-02 0.233D+00 0.828D+00 + Coeff: 0.292D-02-0.700D-01 0.571D-02 0.233D+00 0.828D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=4.24D-07 MaxDP=1.05D-05 DE=-1.11D-07 OVMax= 8.04D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.33D-07 CP: 1.00D+00 1.22D+00 1.16D+00 1.17D+00 1.11D+00 + E= -210.342390457583 Delta-E= -0.000000010519 Rises=F Damp=F + DIIS: error= 2.21D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.342390457583 IErMin= 6 ErrMin= 2.21D-06 + ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 5.73D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.179D-02-0.265D-01-0.188D-01 0.234D-01 0.383D+00 0.637D+00 + Coeff: 0.179D-02-0.265D-01-0.188D-01 0.234D-01 0.383D+00 0.637D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.31D-07 MaxDP=6.48D-06 DE=-1.05D-08 OVMax= 2.01D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 8.24D-08 CP: 1.00D+00 1.22D+00 1.17D+00 1.19D+00 1.23D+00 + CP: 1.01D+00 + E= -210.342390459143 Delta-E= -0.000000001561 Rises=F Damp=F + DIIS: error= 5.49D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.342390459143 IErMin= 7 ErrMin= 5.49D-07 + ErrMax= 5.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 1.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.187D-04 0.457D-02-0.424D-02-0.342D-01-0.414D-01 0.183D+00 + Coeff-Com: 0.893D+00 + Coeff: -0.187D-04 0.457D-02-0.424D-02-0.342D-01-0.414D-01 0.183D+00 + Coeff: 0.893D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=7.20D-08 MaxDP=2.02D-06 DE=-1.56D-09 OVMax= 1.04D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.80D-08 CP: 1.00D+00 1.22D+00 1.18D+00 1.20D+00 1.29D+00 + CP: 1.17D+00 1.17D+00 + E= -210.342390459395 Delta-E= -0.000000000251 Rises=F Damp=F + DIIS: error= 2.00D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.342390459395 IErMin= 8 ErrMin= 2.00D-07 + ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 1.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.237D-03 0.488D-02 0.136D-02-0.132D-01-0.653D-01-0.301D-01 + Coeff-Com: 0.265D+00 0.837D+00 + Coeff: -0.237D-03 0.488D-02 0.136D-02-0.132D-01-0.653D-01-0.301D-01 + Coeff: 0.265D+00 0.837D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.72D-08 MaxDP=1.01D-06 DE=-2.51D-10 OVMax= 4.14D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.39D-08 CP: 1.00D+00 1.22D+00 1.18D+00 1.20D+00 1.31D+00 + CP: 1.23D+00 1.32D+00 1.26D+00 + E= -210.342390459436 Delta-E= -0.000000000041 Rises=F Damp=F + DIIS: error= 8.63D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.342390459436 IErMin= 9 ErrMin= 8.63D-08 + ErrMax= 8.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-12 BMatP= 1.48D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.115D-05-0.569D-03 0.719D-03 0.497D-02 0.207D-02-0.263D-01 + Coeff-Com: -0.972D-01 0.127D-01 0.110D+01 + Coeff: 0.115D-05-0.569D-03 0.719D-03 0.497D-02 0.207D-02-0.263D-01 + Coeff: -0.972D-01 0.127D-01 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.20D-08 MaxDP=4.85D-07 DE=-4.09D-11 OVMax= 2.27D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.30D-09 CP: 1.00D+00 1.22D+00 1.17D+00 1.20D+00 1.31D+00 + CP: 1.23D+00 1.36D+00 1.47D+00 1.38D+00 + E= -210.342390459438 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.46D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.342390459438 IErMin=10 ErrMin= 2.46D-08 + ErrMax= 2.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 1.41D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.333D-04-0.826D-03-0.588D-04 0.301D-02 0.909D-02-0.692D-03 + Coeff-Com: -0.527D-01-0.115D+00 0.199D+00 0.958D+00 + Coeff: 0.333D-04-0.826D-03-0.588D-04 0.301D-02 0.909D-02-0.692D-03 + Coeff: -0.527D-01-0.115D+00 0.199D+00 0.958D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=4.43D-09 MaxDP=1.97D-07 DE=-2.61D-12 OVMax= 8.89D-07 + + SCF Done: E(RwB97XD) = -210.342390459 A.U. after 10 cycles + NFock= 10 Conv=0.44D-08 -V/T= 2.0031 + KE= 2.096841483012D+02 PE=-7.486982481800D+02 EE= 2.003628296891D+02 + Leave Link 502 at Thu Aug 8 20:57:22 2024, MaxMem= 939524096 cpu: 469.2 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18265777D+02 + + Leave Link 801 at Thu Aug 8 20:57:22 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 20:57:22 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 20:57:22 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 20:58:15 2024, MaxMem= 939524096 cpu: 526.4 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.80D-02 9.27D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.56D-02 5.01D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.24D-04 5.62D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.02D-05 6.42D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 7.95D-08 5.54D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.77D-10 2.90D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.18D-12 2.41D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 3.02D-14 2.04D-08. + InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 + Solved reduced A of dimension 215 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 21:01:41 2024, MaxMem= 939524096 cpu: 2021.4 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 21:01:41 2024, MaxMem= 939524096 cpu: 2.4 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 21:01:41 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 21:03:59 2024, MaxMem= 939524096 cpu: 1369.2 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.46890371D-01 2.20807139D-02-4.41025733D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.018692977 0.001723331 0.001145563 + 2 1 0.000958209 0.000034440 0.000051603 + 3 1 -0.000593034 -0.000395942 -0.000082575 + 4 7 0.024684670 0.000908677 -0.000526666 + 5 1 0.000672183 -0.000322452 -0.000234455 + 6 1 -0.002264011 0.000819496 0.001062122 + 7 6 -0.020116875 0.001620243 0.001047200 + 8 1 -0.001519286 -0.000447134 -0.000282267 + 9 1 -0.003406419 -0.001132017 -0.000914558 + 10 8 -0.016075273 -0.003069977 -0.000470443 + 11 1 -0.001033141 0.000261335 -0.000795526 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.024684670 RMS 0.007108825 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.187706D+00 + 2 -0.132938D+00 0.883269D+00 + 3 -0.421759D-01 -0.210750D-01 0.635468D+00 + 4 -0.423863D-01 0.700126D-02 -0.230764D-02 0.301420D-01 + 5 0.534350D-02 -0.109018D+00 0.100903D+00 -0.966553D-02 0.132597D+00 + 6 -0.167672D-02 0.107113D+00 -0.270983D+00 0.427650D-02 -0.123103D+00 + 7 -0.566411D-01 0.247129D-01 0.417714D-01 0.710812D-02 0.420459D-03 + 8 0.232086D-01 -0.112313D+00 -0.943054D-01 -0.187668D-02 0.870505D-02 + 9 0.407147D-01 -0.989207D-01 -0.252054D+00 0.523019D-02 -0.128902D-01 + 10 -0.688656D-01 0.858255D-01 0.108801D-01 -0.616556D-02 0.128210D-02 + 11 0.102558D+00 -0.629655D+00 -0.323138D-01 0.811526D-03 -0.275519D-01 + 12 0.216238D-02 0.286186D-01 -0.114737D+00 -0.484125D-02 0.331622D-01 + 13 0.314078D-02 0.637004D-02 -0.550999D-02 0.166056D-01 0.376962D-02 + 14 0.997803D-03 -0.296600D-01 0.477907D-01 0.344020D-02 -0.486872D-02 + 15 0.285860D-02 -0.136454D-01 -0.477724D-02 0.335316D-03 0.196636D-02 + 16 0.186618D-02 0.192628D-01 -0.622908D-03 -0.107222D-02 -0.667523D-03 + 17 0.311134D-02 0.944972D-03 -0.118501D-02 -0.760384D-03 -0.229781D-03 + 18 -0.216072D-04 0.193833D-03 0.117926D-03 -0.181017D-03 0.203839D-03 + 19 -0.859302D-02 -0.541911D-02 0.540783D-03 -0.130642D-03 0.390881D-04 + 20 -0.687933D-02 -0.171692D-01 -0.840817D-03 0.300085D-02 0.145028D-03 + 21 -0.112962D-02 -0.525528D-02 0.116304D-02 0.148462D-04 0.194799D-03 + 22 0.984272D-03 0.204585D-02 -0.120185D-03 -0.697463D-03 -0.151722D-03 + 23 -0.102901D-03 0.389758D-03 0.342102D-03 -0.181126D-03 0.994310D-05 + 24 -0.302197D-05 -0.273672D-03 -0.447937D-04 0.102881D-03 -0.953325D-04 + 25 0.872644D-03 0.215216D-02 0.534261D-03 -0.334189D-03 0.235768D-04 + 26 -0.255365D-03 0.464992D-03 -0.333257D-03 -0.677064D-04 0.000000D+00 + 27 0.215343D-03 0.143601D-02 0.629193D-04 -0.166499D-03 -0.341322D-04 + 28 -0.239894D-01 -0.236600D-01 -0.250829D-02 0.250970D-02 0.273762D-03 + 29 0.136853D-01 0.974324D-02 0.125131D-02 -0.281800D-02 0.300193D-04 + 30 0.170235D-02 0.216166D-02 -0.320523D-02 -0.838508D-03 -0.520681D-03 + 31 0.590507D-02 0.146463D-01 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0.942686D-02 -0.242635D-01 -0.101344D+00 0.372373D-01 + 23 -0.445355D-02 0.749474D-02 -0.128075D-01 0.325867D-01 -0.699186D-01 + 24 0.158638D-03 0.916215D-03 -0.323763D-02 -0.940858D-01 0.687097D-01 + 25 -0.165307D-01 0.220437D-02 0.247715D-01 -0.135186D+00 0.212709D-01 + 26 -0.784514D-02 0.366312D-02 0.127920D-01 0.140579D-01 -0.462450D-01 + 27 -0.382987D-02 0.109456D-02 0.452114D-02 0.121581D+00 -0.238490D-01 + 28 0.153186D-01 -0.242116D-01 -0.116800D-02 -0.101160D+00 0.428711D-01 + 29 -0.690535D-02 -0.338741D-01 -0.244260D-02 0.583986D-02 -0.251462D+00 + 30 0.394388D-03 -0.672728D-02 -0.146801D-02 -0.893655D-03 -0.177861D-01 + 31 -0.122653D-01 -0.476438D-02 -0.680247D-03 0.612295D-04 0.210923D-01 + 32 0.227386D-02 0.244193D-02 -0.632609D-04 0.419762D-01 -0.161746D-01 + 33 0.210138D-03 0.000000D+00 0.196052D-02 0.472859D-02 -0.865729D-03 + 21 22 23 24 25 + 21 0.566997D+00 + 22 -0.932217D-01 0.102819D+00 + 23 0.645170D-01 -0.472186D-01 0.948556D-01 + 24 -0.232988D+00 0.104002D+00 -0.772979D-01 0.243337D+00 + 25 0.121316D+00 0.952863D-02 -0.232119D-02 -0.131990D-01 0.143625D+00 + 26 -0.190822D-01 -0.668889D-02 0.281599D-02 0.639936D-02 -0.279915D-01 + 27 -0.218426D+00 0.169023D-01 -0.118514D-02 -0.205639D-01 -0.135199D+00 + 28 0.252864D-02 0.273113D-03 0.235351D-01 0.222373D-02 -0.679210D-03 + 29 -0.174298D-01 0.551896D-02 -0.315433D-01 0.220539D-02 0.487482D-02 + 30 -0.579653D-01 -0.198857D-02 0.228603D-01 0.137608D-01 0.166408D-02 + 31 0.500569D-02 -0.194733D-02 -0.181003D-02 0.176335D-02 -0.221645D-02 + 32 -0.179292D-02 0.137754D-02 -0.401578D-02 -0.868318D-03 0.116443D-02 + 33 -0.637212D-02 -0.116251D-02 0.358019D-02 -0.577450D-03 0.156679D-02 + 26 27 28 29 30 + 26 0.670883D-01 + 27 0.323170D-01 0.229523D+00 + 28 0.295481D-01 0.235418D-02 0.614865D+00 + 29 -0.234995D-01 -0.927688D-02 -0.127442D+00 0.397400D+00 + 30 -0.271418D-01 0.629171D-02 -0.143166D-01 0.366035D-01 0.261564D-01 + 31 -0.112481D-02 -0.306920D-02 -0.497297D+00 0.103169D+00 0.134489D-01 + 32 -0.427314D-02 0.587684D-03 0.684629D-01 -0.533530D-01 -0.694384D-02 + 33 -0.466813D-02 -0.130868D-02 0.102318D-01 -0.725285D-02 0.115206D-01 + 31 32 33 + 31 0.513378D+00 + 32 -0.108245D+00 0.736384D-01 + 33 -0.134885D-01 0.890571D-02 -0.647316D-02 + Leave Link 716 at Thu Aug 8 21:03:59 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 25 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000011057 + Cycle 3 NS= 96 Truncation Error = 0.000000017 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000027 at pt 18 + Maximum DWI gradient std dev = 0.000367042 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.342390 + Old End Point Energy = -210.342390 + Corrected End Point Energy = -210.342390 + Predictor End-Start Dist. = 0.077115 + Old End-Start Dist. = 0.077115 + New End-Start Dist. = 0.077107 + New End-Old End Dist. = 0.000032 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 25 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.458597 -0.470825 0.040525 + 2 1 1.484731 -1.020519 0.979961 + 3 1 1.661504 -1.033674 -0.873579 + 4 7 1.255210 0.777688 0.073272 + 5 1 1.280490 1.183523 -0.861352 + 6 1 -0.455659 1.121979 0.225896 + 7 6 -1.368151 0.563491 0.044034 + 8 1 -1.849558 0.967981 -0.849291 + 9 1 -1.997596 0.753482 0.915298 + 10 8 -1.160258 -0.810821 -0.091047 + 11 1 -0.227037 -1.013283 -0.116853 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07711 + NET REACTION COORDINATE UP TO THIS POINT = 1.91467 + # OF POINTS ALONG THE PATH = 25 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 26 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 21:03:59 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.463748 -0.470376 0.040841 + 2 1 0 1.488255 -1.020340 0.980171 + 3 1 0 1.659908 -1.034934 -0.873824 + 4 7 0 1.261080 0.777922 0.073141 + 5 1 0 1.282836 1.182521 -0.862121 + 6 1 0 -0.463013 1.124358 0.229435 + 7 6 0 -1.373773 0.563871 0.044314 + 8 1 0 -1.854360 0.966678 -0.850268 + 9 1 0 -2.008744 0.749887 0.912340 + 10 8 0 -1.163631 -0.811427 -0.091133 + 11 1 0 -0.230422 -1.012178 -0.119565 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088762 0.000000 + 3 H 1.092619 1.861982 0.000000 + 4 N 1.265056 2.026835 2.083807 0.000000 + 5 H 1.892126 2.879034 2.249317 1.019259 0.000000 + 6 H 2.508217 2.995126 3.222812 1.765487 2.059822 + 7 C 3.020132 3.402463 3.549982 2.643690 2.874356 + 8 H 3.724116 4.297886 4.044390 3.254886 3.144635 + 9 H 3.782427 3.920116 4.453647 3.375913 3.764357 + 10 O 2.652706 2.867723 2.938525 2.903832 3.248915 + 11 H 1.785914 2.040426 2.035380 2.337984 2.767317 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.085310 0.000000 + 8 H 1.768182 1.092472 0.000000 + 9 H 1.730858 1.091448 1.782587 0.000000 + 10 O 2.083481 1.397838 2.053059 2.039332 0.000000 + 11 H 2.177311 1.953979 2.662137 2.707790 0.954980 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7693407 4.5300268 3.6189647 + Leave Link 202 at Thu Aug 8 21:03:59 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.1163849652 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038898274 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.1124951378 Hartrees. + Leave Link 301 at Thu Aug 8 21:03:59 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.18D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 21:03:59 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 21:03:59 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000617 -0.000097 -0.000109 + Rot= 1.000000 -0.000030 0.000040 -0.000064 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.417113751769 + Leave Link 401 at Thu Aug 8 21:04:01 2024, MaxMem= 939524096 cpu: 17.4 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.343288925191 + DIIS: error= 2.81D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.343288925191 IErMin= 1 ErrMin= 2.81D-04 + ErrMax= 2.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-05 BMatP= 3.20D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.81D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=2.67D-05 MaxDP=7.93D-04 OVMax= 2.11D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.67D-05 CP: 1.00D+00 + E= -210.343315954577 Delta-E= -0.000027029387 Rises=F Damp=F + DIIS: error= 4.48D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.343315954577 IErMin= 2 ErrMin= 4.48D-05 + ErrMax= 4.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 3.20D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.418D-01 0.104D+01 + Coeff: -0.418D-01 0.104D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.50D-06 MaxDP=1.80D-04 DE=-2.70D-05 OVMax= 6.20D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.80D-06 CP: 1.00D+00 1.16D+00 + E= -210.343317617535 Delta-E= -0.000001662958 Rises=F Damp=F + DIIS: error= 3.18D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.343317617535 IErMin= 3 ErrMin= 3.18D-05 + ErrMax= 3.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-07 BMatP= 1.00D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.390D-01 0.425D+00 0.613D+00 + Coeff: -0.390D-01 0.425D+00 0.613D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.98D-06 MaxDP=1.31D-04 DE=-1.66D-06 OVMax= 3.37D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.77D-06 CP: 1.00D+00 1.19D+00 9.28D-01 + E= -210.343318055927 Delta-E= -0.000000438392 Rises=F Damp=F + DIIS: error= 1.15D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.343318055927 IErMin= 4 ErrMin= 1.15D-05 + ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-08 BMatP= 5.13D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.441D-02-0.631D-01 0.217D+00 0.850D+00 + Coeff: -0.441D-02-0.631D-01 0.217D+00 0.850D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.14D-06 MaxDP=4.16D-05 DE=-4.38D-07 OVMax= 1.45D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.22D-07 CP: 1.00D+00 1.21D+00 1.10D+00 1.07D+00 + E= -210.343318149795 Delta-E= -0.000000093868 Rises=F Damp=F + DIIS: error= 4.40D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.343318149795 IErMin= 5 ErrMin= 4.40D-06 + ErrMax= 4.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-09 BMatP= 6.76D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.309D-02-0.702D-01 0.122D-02 0.244D+00 0.822D+00 + Coeff: 0.309D-02-0.702D-01 0.122D-02 0.244D+00 0.822D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.94D-07 MaxDP=9.55D-06 DE=-9.39D-08 OVMax= 7.56D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.22D-07 CP: 1.00D+00 1.21D+00 1.14D+00 1.20D+00 1.11D+00 + E= -210.343318159208 Delta-E= -0.000000009413 Rises=F Damp=F + DIIS: error= 1.99D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.343318159208 IErMin= 6 ErrMin= 1.99D-06 + ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 5.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-02-0.259D-01-0.190D-01 0.244D-01 0.368D+00 0.650D+00 + Coeff: 0.183D-02-0.259D-01-0.190D-01 0.244D-01 0.368D+00 0.650D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.26D-07 MaxDP=5.43D-06 DE=-9.41D-09 OVMax= 1.87D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.82D-08 CP: 1.00D+00 1.22D+00 1.15D+00 1.22D+00 1.23D+00 + CP: 1.02D+00 + E= -210.343318160593 Delta-E= -0.000000001385 Rises=F Damp=F + DIIS: error= 5.65D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.343318160593 IErMin= 7 ErrMin= 5.65D-07 + ErrMax= 5.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 1.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.676D-05 0.463D-02-0.426D-02-0.367D-01-0.418D-01 0.208D+00 + Coeff-Com: 0.870D+00 + Coeff: -0.676D-05 0.463D-02-0.426D-02-0.367D-01-0.418D-01 0.208D+00 + Coeff: 0.870D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=7.05D-08 MaxDP=2.09D-06 DE=-1.38D-09 OVMax= 1.04D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.74D-08 CP: 1.00D+00 1.21D+00 1.16D+00 1.23D+00 1.29D+00 + CP: 1.19D+00 1.16D+00 + E= -210.343318160863 Delta-E= -0.000000000270 Rises=F Damp=F + DIIS: error= 2.06D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.343318160863 IErMin= 8 ErrMin= 2.06D-07 + ErrMax= 2.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 1.23D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.263D-03 0.519D-02 0.160D-02-0.146D-01-0.690D-01-0.312D-01 + Coeff-Com: 0.262D+00 0.846D+00 + Coeff: -0.263D-03 0.519D-02 0.160D-02-0.146D-01-0.690D-01-0.312D-01 + Coeff: 0.262D+00 0.846D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.86D-08 MaxDP=1.13D-06 DE=-2.70D-10 OVMax= 4.76D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.42D-08 CP: 1.00D+00 1.21D+00 1.16D+00 1.23D+00 1.31D+00 + CP: 1.25D+00 1.33D+00 1.28D+00 + E= -210.343318160904 Delta-E= -0.000000000041 Rises=F Damp=F + DIIS: error= 8.65D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.343318160904 IErMin= 9 ErrMin= 8.65D-08 + ErrMax= 8.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 1.57D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.871D-06-0.625D-03 0.719D-03 0.571D-02 0.215D-02-0.309D-01 + Coeff-Com: -0.102D+00 0.204D-01 0.110D+01 + Coeff: 0.871D-06-0.625D-03 0.719D-03 0.571D-02 0.215D-02-0.309D-01 + Coeff: -0.102D+00 0.204D-01 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.25D-08 MaxDP=5.08D-07 DE=-4.10D-11 OVMax= 2.44D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.38D-09 CP: 1.00D+00 1.21D+00 1.16D+00 1.23D+00 1.32D+00 + CP: 1.26D+00 1.38D+00 1.51D+00 1.38D+00 + E= -210.343318160914 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 2.45D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.343318160914 IErMin=10 ErrMin= 2.45D-08 + ErrMax= 2.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-13 BMatP= 1.52D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.356D-04-0.862D-03-0.892D-04 0.333D-02 0.930D-02-0.160D-02 + Coeff-Com: -0.528D-01-0.109D+00 0.205D+00 0.946D+00 + Coeff: 0.356D-04-0.862D-03-0.892D-04 0.333D-02 0.930D-02-0.160D-02 + Coeff: -0.528D-01-0.109D+00 0.205D+00 0.946D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=4.35D-09 MaxDP=1.88D-07 DE=-1.03D-11 OVMax= 8.68D-07 + + SCF Done: E(RwB97XD) = -210.343318161 A.U. after 10 cycles + NFock= 10 Conv=0.43D-08 -V/T= 2.0032 + KE= 2.096780635819D+02 PE=-7.483027006484D+02 EE= 2.001688237677D+02 + Leave Link 502 at Thu Aug 8 21:04:51 2024, MaxMem= 939524096 cpu: 475.0 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18518696D+02 + + Leave Link 801 at Thu Aug 8 21:04:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 21:04:51 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 21:04:51 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 21:05:43 2024, MaxMem= 939524096 cpu: 517.8 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.79D-02 8.88D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.57D-02 5.29D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.34D-04 5.72D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.03D-05 6.49D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.02D-08 5.56D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.79D-10 2.86D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.18D-12 2.40D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 3.00D-14 2.06D-08. + InvSVY: IOpt=1 It= 1 EMax= 1.89D-15 + Solved reduced A of dimension 215 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 21:09:10 2024, MaxMem= 939524096 cpu: 2039.9 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 21:09:11 2024, MaxMem= 939524096 cpu: 2.4 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 21:09:11 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 21:11:28 2024, MaxMem= 939524096 cpu: 1363.3 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.44799591D-01 1.99170808D-02-4.42866182D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.017760959 0.001448368 0.001075636 + 2 1 0.001127567 0.000070846 0.000071516 + 3 1 -0.000366385 -0.000344587 -0.000049458 + 4 7 0.023786609 0.001018411 -0.000561234 + 5 1 0.000718463 -0.000277192 -0.000213531 + 6 1 -0.002129416 0.000603851 0.001044155 + 7 6 -0.019650498 0.001088390 0.000950891 + 8 1 -0.001336865 -0.000331250 -0.000294507 + 9 1 -0.003207096 -0.001009442 -0.000858458 + 10 8 -0.015727753 -0.002654624 -0.000347892 + 11 1 -0.000975585 0.000387229 -0.000817118 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.023786609 RMS 0.006859150 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.186389D+00 + 2 -0.131375D+00 0.885578D+00 + 3 -0.407341D-01 -0.209907D-01 0.635690D+00 + 4 -0.425333D-01 0.652406D-02 -0.197556D-02 0.300423D-01 + 5 0.505507D-02 -0.109152D+00 0.100941D+00 -0.939387D-02 0.132689D+00 + 6 -0.155067D-02 0.107095D+00 -0.270970D+00 0.404807D-02 -0.123120D+00 + 7 -0.562758D-01 0.238450D-01 0.402667D-01 0.717975D-02 0.426410D-03 + 8 0.224614D-01 -0.112668D+00 -0.946204D-01 -0.178991D-02 0.871945D-02 + 9 0.393612D-01 -0.992083D-01 -0.252098D+00 0.506688D-02 -0.129358D-01 + 10 -0.683867D-01 0.862178D-01 0.106615D-01 -0.632760D-02 0.129011D-02 + 11 0.101996D+00 -0.631721D+00 -0.322024D-01 0.924547D-03 -0.275131D-01 + 12 0.192781D-02 0.287409D-01 -0.114750D+00 -0.483292D-02 0.331929D-01 + 13 0.313849D-02 0.630987D-02 -0.560564D-02 0.166829D-01 0.371801D-02 + 14 0.112385D-02 -0.296919D-01 0.478402D-01 0.346508D-02 -0.487323D-02 + 15 0.284054D-02 -0.136630D-01 -0.483959D-02 0.298341D-03 0.195910D-02 + 16 0.168332D-02 0.183745D-01 -0.610970D-03 -0.958623D-03 -0.635978D-03 + 17 0.300664D-02 0.900435D-03 -0.114626D-02 -0.739126D-03 -0.221150D-03 + 18 -0.253687D-04 0.178518D-03 0.116497D-03 -0.174284D-03 0.201193D-03 + 19 -0.822211D-02 -0.512213D-02 0.562097D-03 -0.142327D-03 0.431669D-04 + 20 -0.665998D-02 -0.163971D-01 -0.805563D-03 0.287439D-02 0.122776D-03 + 21 -0.111221D-02 -0.508740D-02 0.109630D-02 0.133675D-04 0.186233D-03 + 22 0.946393D-03 0.194590D-02 -0.110748D-03 -0.667029D-03 -0.146119D-03 + 23 -0.987457D-04 0.361718D-03 0.335312D-03 -0.175681D-03 0.973966D-05 + 24 -0.162601D-05 -0.257921D-03 -0.429473D-04 0.977182D-04 -0.943582D-04 + 25 0.838800D-03 0.202967D-02 0.519320D-03 -0.319059D-03 0.257407D-04 + 26 -0.246994D-03 0.427250D-03 -0.330203D-03 -0.663553D-04 0.268156D-05 + 27 0.215831D-03 0.139958D-02 0.658807D-04 -0.162584D-03 -0.324206D-04 + 28 -0.232898D-01 -0.229014D-01 -0.244688D-02 0.240839D-02 0.244383D-03 + 29 0.131138D-01 0.918619D-02 0.117227D-02 -0.270121D-02 0.411744D-04 + 30 0.169625D-02 0.209942D-02 -0.316535D-02 -0.802442D-03 -0.506780D-03 + 31 0.571132D-02 0.141513D-01 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0.938119D-02 -0.242456D-01 -0.101250D+00 0.368093D-01 + 23 -0.445697D-02 0.751421D-02 -0.128867D-01 0.322797D-01 -0.696925D-01 + 24 0.141049D-03 0.938638D-03 -0.327840D-02 -0.939459D-01 0.685281D-01 + 25 -0.164261D-01 0.216485D-02 0.245937D-01 -0.136846D+00 0.208375D-01 + 26 -0.788968D-02 0.363757D-02 0.128345D-01 0.136593D-01 -0.460205D-01 + 27 -0.394439D-02 0.111340D-02 0.469706D-02 0.122298D+00 -0.232285D-01 + 28 0.151976D-01 -0.240861D-01 -0.111808D-02 -0.101133D+00 0.431632D-01 + 29 -0.613202D-02 -0.337494D-01 -0.248435D-02 0.563781D-02 -0.249842D+00 + 30 0.512877D-03 -0.683114D-02 -0.144387D-02 -0.859910D-03 -0.176431D-01 + 31 -0.116289D-01 -0.469218D-02 -0.677138D-03 -0.263978D-03 0.202198D-01 + 32 0.227921D-02 0.247802D-02 -0.665023D-04 0.420040D-01 -0.159344D-01 + 33 0.241495D-03 0.115524D-04 0.194578D-02 0.477292D-02 -0.865750D-03 + 21 22 23 24 25 + 21 0.566906D+00 + 22 -0.930921D-01 0.102608D+00 + 23 0.643347D-01 -0.468950D-01 0.945831D-01 + 24 -0.233366D+00 0.103797D+00 -0.771088D-01 0.243847D+00 + 25 0.121966D+00 0.957586D-02 -0.226511D-02 -0.130956D-01 0.145314D+00 + 26 -0.184179D-01 -0.668978D-02 0.279668D-02 0.637260D-02 -0.277034D-01 + 27 -0.217385D+00 0.170305D-01 -0.111970D-02 -0.206345D-01 -0.135888D+00 + 28 0.269414D-02 0.197843D-03 0.234345D-01 0.221363D-02 -0.839139D-03 + 29 -0.172531D-01 0.568681D-02 -0.315215D-01 0.218119D-02 0.501956D-02 + 30 -0.578563D-01 -0.207707D-02 0.228825D-01 0.137438D-01 0.174986D-02 + 31 0.492789D-02 -0.185996D-02 -0.176343D-02 0.173286D-02 -0.210449D-02 + 32 -0.191741D-02 0.137271D-02 -0.399071D-02 -0.854741D-03 0.116396D-02 + 33 -0.640012D-02 -0.116587D-02 0.356469D-02 -0.567293D-03 0.157049D-02 + 26 27 28 29 30 + 26 0.667929D-01 + 27 0.315169D-01 0.228450D+00 + 28 0.297095D-01 0.234910D-02 0.616573D+00 + 29 -0.233417D-01 -0.917990D-02 -0.127627D+00 0.395136D+00 + 30 -0.270257D-01 0.621584D-02 -0.160404D-01 0.365952D-01 0.262516D-01 + 31 -0.108588D-02 -0.305143D-02 -0.499657D+00 0.103244D+00 0.150730D-01 + 32 -0.431612D-02 0.585587D-03 0.677745D-01 -0.531284D-01 -0.709752D-02 + 33 -0.467500D-02 -0.129851D-02 0.117630D-01 -0.752405D-02 0.114414D-01 + 31 32 33 + 31 0.515515D+00 + 32 -0.107919D+00 0.730315D-01 + 33 -0.151903D-01 0.914566D-02 -0.637910D-02 + Leave Link 716 at Thu Aug 8 21:11:28 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 26 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000009440 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000033 at pt 19 + Maximum DWI gradient std dev = 0.000390295 at pt 36 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.343318 + Old End Point Energy = -210.343318 + Corrected End Point Energy = -210.343318 + Predictor End-Start Dist. = 0.077116 + Old End-Start Dist. = 0.077116 + New End-Start Dist. = 0.077111 + New End-Old End Dist. = 0.000037 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 26 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.463747 -0.470377 0.040841 + 2 1 1.488257 -1.020340 0.980171 + 3 1 1.659907 -1.034929 -0.873818 + 4 7 1.261080 0.777922 0.073141 + 5 1 1.282836 1.182521 -0.862117 + 6 1 -0.463024 1.124359 0.229438 + 7 6 -1.373773 0.563870 0.044314 + 8 1 -1.854358 0.966679 -0.850266 + 9 1 -2.008735 0.749887 0.912335 + 10 8 -1.163630 -0.811426 -0.091134 + 11 1 -0.230421 -1.012178 -0.119566 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07711 + NET REACTION COORDINATE UP TO THIS POINT = 1.99178 + # OF POINTS ALONG THE PATH = 26 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 27 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 21:11:28 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.468843 -0.469980 0.041150 + 2 1 0 1.492424 -1.020041 0.980449 + 3 1 0 1.658969 -1.036074 -0.873964 + 4 7 0 1.266960 0.778185 0.072996 + 5 1 0 1.285406 1.181622 -0.862846 + 6 1 0 -0.470236 1.126178 0.233069 + 7 6 0 -1.379472 0.564124 0.044579 + 8 1 0 -1.858760 0.965694 -0.851315 + 9 1 0 -2.019672 0.746543 0.909435 + 10 8 0 -1.167060 -0.811973 -0.091196 + 11 1 0 -0.233752 -1.010644 -0.122472 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088764 0.000000 + 3 H 1.092722 1.861945 0.000000 + 4 N 1.264787 2.026801 2.083732 0.000000 + 5 H 1.891732 2.878874 2.248966 1.019266 0.000000 + 6 H 2.518845 3.002810 3.230227 1.778924 2.070359 + 7 C 3.030228 3.410751 3.554782 2.655227 2.882066 + 8 H 3.732372 4.304526 4.047469 3.264910 3.151594 + 9 H 3.795205 3.932007 4.459891 3.391545 3.775422 + 10 O 2.661289 2.874817 2.940983 2.912046 3.253376 + 11 H 1.793856 2.048464 2.036609 2.343129 2.768037 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.085424 0.000000 + 8 H 1.769081 1.092521 0.000000 + 9 H 1.732728 1.091378 1.781617 0.000000 + 10 O 2.084981 1.398999 2.053371 2.038917 0.000000 + 11 H 2.179070 1.954604 2.660409 2.709621 0.954731 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7650749 4.4980785 3.5983064 + Leave Link 202 at Thu Aug 8 21:11:28 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 127.9226403656 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038951794 Hartrees. + Nuclear repulsion after empirical dispersion term = 127.9187451862 Hartrees. + Leave Link 301 at Thu Aug 8 21:11:28 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.19D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 21:11:28 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 21:11:28 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000553 -0.000076 -0.000107 + Rot= 1.000000 -0.000036 0.000042 -0.000063 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.418316010540 + Leave Link 401 at Thu Aug 8 21:11:30 2024, MaxMem= 939524096 cpu: 16.4 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.344184240020 + DIIS: error= 2.47D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.344184240020 IErMin= 1 ErrMin= 2.47D-04 + ErrMax= 2.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-05 BMatP= 2.81D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.591 Goal= None Shift= 0.000 + RMSDP=2.55D-05 MaxDP=7.24D-04 OVMax= 2.02D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.54D-05 CP: 1.00D+00 + E= -210.344208782682 Delta-E= -0.000024542662 Rises=F Damp=F + DIIS: error= 4.12D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.344208782682 IErMin= 2 ErrMin= 4.12D-05 + ErrMax= 4.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-07 BMatP= 2.81D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.418D-01 0.104D+01 + Coeff: -0.418D-01 0.104D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.20D-06 MaxDP=1.95D-04 DE=-2.45D-05 OVMax= 5.58D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.61D-06 CP: 1.00D+00 1.16D+00 + E= -210.344210288677 Delta-E= -0.000001505995 Rises=F Damp=F + DIIS: error= 2.83D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.344210288677 IErMin= 3 ErrMin= 2.83D-05 + ErrMax= 2.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-07 BMatP= 9.38D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.413D-01 0.436D+00 0.605D+00 + Coeff: -0.413D-01 0.436D+00 0.605D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.90D-06 MaxDP=1.32D-04 DE=-1.51D-06 OVMax= 3.11D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.68D-06 CP: 1.00D+00 1.19D+00 9.15D-01 + E= -210.344210711515 Delta-E= -0.000000422837 Rises=F Damp=F + DIIS: error= 1.06D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.344210711515 IErMin= 4 ErrMin= 1.06D-05 + ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-08 BMatP= 5.06D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.425D-02-0.635D-01 0.197D+00 0.870D+00 + Coeff: -0.425D-02-0.635D-01 0.197D+00 0.870D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.09D-06 MaxDP=3.79D-05 DE=-4.23D-07 OVMax= 1.28D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.93D-07 CP: 1.00D+00 1.21D+00 1.08D+00 1.10D+00 + E= -210.344210793504 Delta-E= -0.000000081990 Rises=F Damp=F + DIIS: error= 4.08D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.344210793504 IErMin= 5 ErrMin= 4.08D-06 + ErrMax= 4.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-09 BMatP= 5.66D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.327D-02-0.701D-01-0.331D-02 0.252D+00 0.818D+00 + Coeff: 0.327D-02-0.701D-01-0.331D-02 0.252D+00 0.818D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.71D-07 MaxDP=9.95D-06 DE=-8.20D-08 OVMax= 7.09D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.12D-07 CP: 1.00D+00 1.21D+00 1.13D+00 1.23D+00 1.11D+00 + E= -210.344210802092 Delta-E= -0.000000008588 Rises=F Damp=F + DIIS: error= 1.78D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.344210802092 IErMin= 6 ErrMin= 1.78D-06 + ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-10 BMatP= 4.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.184D-02-0.247D-01-0.191D-01 0.227D-01 0.348D+00 0.671D+00 + Coeff: 0.184D-02-0.247D-01-0.191D-01 0.227D-01 0.348D+00 0.671D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.22D-07 MaxDP=4.55D-06 DE=-8.59D-09 OVMax= 1.72D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.45D-08 CP: 1.00D+00 1.21D+00 1.13D+00 1.25D+00 1.24D+00 + CP: 1.04D+00 + E= -210.344210803322 Delta-E= -0.000000001230 Rises=F Damp=F + DIIS: error= 5.70D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.344210803322 IErMin= 7 ErrMin= 5.70D-07 + ErrMax= 5.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 9.16D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.793D-06 0.472D-02-0.424D-02-0.394D-01-0.429D-01 0.240D+00 + Coeff-Com: 0.842D+00 + Coeff: 0.793D-06 0.472D-02-0.424D-02-0.394D-01-0.429D-01 0.240D+00 + Coeff: 0.842D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.89D-08 MaxDP=2.14D-06 DE=-1.23D-09 OVMax= 1.02D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.69D-08 CP: 1.00D+00 1.21D+00 1.14D+00 1.26D+00 1.30D+00 + CP: 1.22D+00 1.14D+00 + E= -210.344210803597 Delta-E= -0.000000000275 Rises=F Damp=F + DIIS: error= 2.07D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.344210803597 IErMin= 8 ErrMin= 2.07D-07 + ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 1.29D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.287D-03 0.544D-02 0.181D-02-0.159D-01-0.718D-01-0.305D-01 + Coeff-Com: 0.262D+00 0.849D+00 + Coeff: -0.287D-03 0.544D-02 0.181D-02-0.159D-01-0.718D-01-0.305D-01 + Coeff: 0.262D+00 0.849D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.96D-08 MaxDP=1.21D-06 DE=-2.75D-10 OVMax= 5.24D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.45D-08 CP: 1.00D+00 1.21D+00 1.14D+00 1.26D+00 1.32D+00 + CP: 1.29D+00 1.32D+00 1.29D+00 + E= -210.344210803636 Delta-E= -0.000000000039 Rises=F Damp=F + DIIS: error= 8.57D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.344210803636 IErMin= 9 ErrMin= 8.57D-08 + ErrMax= 8.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-12 BMatP= 1.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D-05-0.674D-03 0.701D-03 0.635D-02 0.240D-02-0.362D-01 + Coeff-Com: -0.104D+00 0.266D-01 0.110D+01 + Coeff: 0.108D-05-0.674D-03 0.701D-03 0.635D-02 0.240D-02-0.362D-01 + Coeff: -0.104D+00 0.266D-01 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.28D-08 MaxDP=5.21D-07 DE=-3.87D-11 OVMax= 2.55D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.38D-09 CP: 1.00D+00 1.21D+00 1.14D+00 1.26D+00 1.32D+00 + CP: 1.30D+00 1.38D+00 1.52D+00 1.38D+00 + E= -210.344210803643 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 2.36D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.344210803643 IErMin=10 ErrMin= 2.36D-08 + ErrMax= 2.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-13 BMatP= 1.58D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.372D-04-0.877D-03-0.116D-03 0.357D-02 0.933D-02-0.289D-02 + Coeff-Com: -0.523D-01-0.101D+00 0.208D+00 0.936D+00 + Coeff: 0.372D-04-0.877D-03-0.116D-03 0.357D-02 0.933D-02-0.289D-02 + Coeff: -0.523D-01-0.101D+00 0.208D+00 0.936D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=4.20D-09 MaxDP=1.78D-07 DE=-7.11D-12 OVMax= 8.28D-07 + + SCF Done: E(RwB97XD) = -210.344210804 A.U. after 10 cycles + NFock= 10 Conv=0.42D-08 -V/T= 2.0032 + KE= 2.096722125715D+02 PE=-7.479123338529D+02 EE= 1.999771652916D+02 + Leave Link 502 at Thu Aug 8 21:12:18 2024, MaxMem= 939524096 cpu: 465.7 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18685519D+02 + + Leave Link 801 at Thu Aug 8 21:12:18 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 21:12:19 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 21:12:19 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 21:13:13 2024, MaxMem= 939524096 cpu: 540.1 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.78D-02 8.41D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.57D-02 5.55D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.44D-04 5.83D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.04D-05 6.55D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.07D-08 5.58D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.80D-10 2.83D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.17D-12 2.39D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 3.00D-14 2.02D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.71D-16 3.11D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.89D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 21:16:42 2024, MaxMem= 939524096 cpu: 2057.9 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 21:16:42 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 21:16:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 21:19:07 2024, MaxMem= 939524096 cpu: 1438.9 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.42987098D-01 1.80320832D-02-4.44757547D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.016944756 0.001250171 0.001015611 + 2 1 0.001248507 0.000098786 0.000086027 + 3 1 -0.000179538 -0.000302682 -0.000022522 + 4 7 0.022926454 0.001070917 -0.000590620 + 5 1 0.000748606 -0.000240108 -0.000195446 + 6 1 -0.002017507 0.000441683 0.001033901 + 7 6 -0.019145130 0.000654822 0.000865050 + 8 1 -0.001182069 -0.000235676 -0.000301832 + 9 1 -0.003035202 -0.000907734 -0.000813697 + 10 8 -0.015381450 -0.002314119 -0.000231144 + 11 1 -0.000927425 0.000483939 -0.000845328 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.022926454 RMS 0.006624770 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.185303D+00 + 2 -0.129962D+00 0.887492D+00 + 3 -0.392668D-01 -0.209328D-01 0.635937D+00 + 4 -0.426758D-01 0.617061D-02 -0.180203D-02 0.299496D-01 + 5 0.486157D-02 -0.109241D+00 0.100958D+00 -0.922207D-02 0.132740D+00 + 6 -0.154705D-02 0.107066D+00 -0.270993D+00 0.395937D-02 -0.123117D+00 + 7 -0.559766D-01 0.230930D-01 0.389234D-01 0.724996D-02 0.427239D-03 + 8 0.218025D-01 -0.112976D+00 -0.948971D-01 -0.170937D-02 0.873115D-02 + 9 0.381321D-01 -0.994576D-01 -0.252115D+00 0.492076D-02 -0.129785D-01 + 10 -0.679348D-01 0.865190D-01 0.104234D-01 -0.647292D-02 0.130567D-02 + 11 0.101436D+00 -0.633462D+00 -0.320673D-01 0.102282D-02 -0.274749D-01 + 12 0.169644D-02 0.288711D-01 -0.114777D+00 -0.482666D-02 0.332207D-01 + 13 0.313109D-02 0.624923D-02 -0.568439D-02 0.167561D-01 0.367354D-02 + 14 0.124807D-02 -0.297166D-01 0.478855D-01 0.348324D-02 -0.487716D-02 + 15 0.281934D-02 -0.136796D-01 -0.489624D-02 0.265329D-03 0.195321D-02 + 16 0.158149D-02 0.175473D-01 -0.582877D-03 -0.867157D-03 -0.607942D-03 + 17 0.292074D-02 0.854294D-03 -0.111071D-02 -0.719350D-03 -0.213473D-03 + 18 -0.137285D-04 0.163828D-03 0.117464D-03 -0.167396D-03 0.198581D-03 + 19 -0.786693D-02 -0.484759D-02 0.579469D-03 -0.146670D-03 0.470216D-04 + 20 -0.647262D-02 -0.156817D-01 -0.776522D-03 0.276481D-02 0.104318D-03 + 21 -0.109801D-02 -0.492852D-02 0.103166D-02 0.160935D-04 0.178717D-03 + 22 0.912597D-03 0.185173D-02 -0.102900D-03 -0.639806D-03 -0.141098D-03 + 23 -0.941216D-04 0.335516D-03 0.328444D-03 -0.171262D-03 0.934580D-05 + 24 0.000000D+00 -0.242637D-03 -0.413828D-04 0.922609D-04 -0.934815D-04 + 25 0.809472D-03 0.191454D-02 0.505545D-03 -0.306815D-03 0.274091D-04 + 26 -0.238200D-03 0.391965D-03 -0.326525D-03 -0.661262D-04 0.422528D-05 + 27 0.217012D-03 0.136450D-02 0.690702D-04 -0.159208D-03 -0.308976D-04 + 28 -0.226356D-01 -0.221910D-01 -0.239466D-02 0.231818D-02 0.219754D-03 + 29 0.125844D-01 0.867289D-02 0.109728D-02 -0.259544D-02 0.494707D-04 + 30 0.169207D-02 0.204121D-02 -0.312563D-02 -0.767089D-03 -0.492437D-03 + 31 0.535250D-02 0.136554D-01 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-0.997980D-03 -0.796099D-03 0.418896D-03 -0.113943D-03 -0.524653D-03 + 26 0.121348D-03 -0.141225D-03 0.372729D-03 -0.973300D-04 -0.256249D-03 + 27 -0.934143D-03 -0.318291D-04 -0.310813D-03 -0.983738D-04 -0.724700D-04 + 28 0.914990D-02 0.368813D-03 -0.502781D-03 0.529128D-03 -0.187961D-03 + 29 -0.115224D-01 -0.213910D-02 0.479388D-03 -0.103234D-02 -0.115849D-02 + 30 -0.238839D-02 0.268807D-02 -0.453601D-03 -0.585433D-03 -0.235875D-03 + 31 -0.198196D-01 -0.133864D-02 0.392537D-03 -0.616300D-03 -0.479967D-03 + 32 -0.917910D-03 0.110220D-03 -0.154542D-04 -0.543793D-03 0.317919D-03 + 33 0.517705D-03 -0.278108D-02 -0.302987D-03 0.567195D-03 -0.128505D-03 + 16 17 18 19 20 + 16 0.265258D+00 + 17 0.119276D+00 0.134527D+00 + 18 0.370526D-01 0.255353D-01 0.553042D-01 + 19 -0.234728D+00 -0.105176D+00 -0.402235D-01 0.606624D+00 + 20 -0.109950D+00 -0.113339D+00 -0.225880D-01 0.627274D-02 0.496658D+00 + 21 -0.374982D-01 -0.200984D-01 -0.561290D-01 0.605675D-02 -0.576897D-02 + 22 -0.920701D-02 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-0.769995D-01 0.244367D+00 + 25 0.122568D+00 0.961170D-02 -0.221411D-02 -0.129877D-01 0.146953D+00 + 26 -0.178155D-01 -0.669741D-02 0.278042D-02 0.635119D-02 -0.274482D-01 + 27 -0.216368D+00 0.171571D-01 -0.106137D-02 -0.206912D-01 -0.136527D+00 + 28 0.287028D-02 0.133021D-03 0.233228D-01 0.220143D-02 -0.990530D-03 + 29 -0.170836D-01 0.584382D-02 -0.315008D-01 0.216018D-02 0.515040D-02 + 30 -0.577778D-01 -0.215625D-02 0.229125D-01 0.137345D-01 0.182241D-02 + 31 0.485260D-02 -0.178272D-02 -0.171807D-02 0.170235D-02 -0.200382D-02 + 32 -0.206069D-02 0.136695D-02 -0.396158D-02 -0.839845D-03 0.116361D-02 + 33 -0.640948D-02 -0.117000D-02 0.354548D-02 -0.558020D-03 0.157386D-02 + 26 27 28 29 30 + 26 0.665262D-01 + 27 0.307852D-01 0.227392D+00 + 28 0.298692D-01 0.234409D-02 0.618111D+00 + 29 -0.231749D-01 -0.908389D-02 -0.127541D+00 0.393116D+00 + 30 -0.269132D-01 0.614311D-02 -0.178983D-01 0.366128D-01 0.264123D-01 + 31 -0.104945D-02 -0.303586D-02 -0.501877D+00 0.103005D+00 0.168060D-01 + 32 -0.436010D-02 0.583334D-03 0.668367D-01 -0.528245D-01 -0.724406D-02 + 33 -0.467943D-02 -0.128865D-02 0.134188D-01 -0.780588D-02 0.113101D-01 + 31 32 33 + 31 0.517898D+00 + 32 -0.107283D+00 0.724182D-01 + 33 -0.169532D-01 0.940272D-02 -0.624486D-02 + Leave Link 716 at Thu Aug 8 21:19:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 27 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000008334 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000029 at pt 34 + Maximum DWI gradient std dev = 0.000380029 at pt 35 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.344211 + Old End Point Energy = -210.344211 + Corrected End Point Energy = -210.344211 + Predictor End-Start Dist. = 0.077118 + Old End-Start Dist. = 0.077118 + New End-Start Dist. = 0.077114 + New End-Old End Dist. = 0.000035 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 27 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.468842 -0.469981 0.041149 + 2 1 1.492426 -1.020041 0.980448 + 3 1 1.658968 -1.036069 -0.873959 + 4 7 1.266960 0.778185 0.072997 + 5 1 1.285406 1.181623 -0.862842 + 6 1 -0.470247 1.126179 0.233072 + 7 6 -1.379472 0.564123 0.044580 + 8 1 -1.858759 0.965694 -0.851314 + 9 1 -2.019663 0.746542 0.909431 + 10 8 -1.167059 -0.811973 -0.091197 + 11 1 -0.233751 -1.010644 -0.122472 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07711 + NET REACTION COORDINATE UP TO THIS POINT = 2.06889 + # OF POINTS ALONG THE PATH = 27 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 28 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 21:19:07 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.473893 -0.469622 0.041452 + 2 1 0 1.497110 -1.019644 0.980780 + 3 1 0 1.658608 -1.037116 -0.874018 + 4 7 0 1.272835 0.778466 0.072840 + 5 1 0 1.288157 1.180812 -0.863536 + 6 1 0 -0.477351 1.127553 0.236809 + 7 6 0 -1.385224 0.564268 0.044830 + 8 1 0 -1.862805 0.964987 -0.852422 + 9 1 0 -2.030421 0.743409 0.906566 + 10 8 0 -1.170535 -0.812469 -0.091236 + 11 1 0 -0.237041 -1.008750 -0.125599 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088761 0.000000 + 3 H 1.092820 1.861898 0.000000 + 4 N 1.264568 2.026785 2.083675 0.000000 + 5 H 1.891410 2.878745 2.248677 1.019272 0.000000 + 6 H 2.529127 3.010389 3.237599 1.792177 2.081013 + 7 C 3.040310 3.419449 3.560003 2.666822 2.890021 + 8 H 3.740409 4.311429 4.050830 3.274620 3.158364 + 9 H 3.807897 3.944279 4.466507 3.407026 3.786495 + 10 O 2.669860 2.882442 2.944022 2.920284 3.258034 + 11 H 1.801627 2.057055 2.038240 2.348030 2.768567 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.085532 0.000000 + 8 H 1.769840 1.092575 0.000000 + 9 H 1.734407 1.091311 1.780795 0.000000 + 10 O 2.086098 1.400004 2.053775 2.038571 0.000000 + 11 H 2.180109 1.954931 2.658385 2.711390 0.954525 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7618857 4.4663069 3.5777907 + Leave Link 202 at Thu Aug 8 21:19:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 127.7316242910 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039003918 Hartrees. + Nuclear repulsion after empirical dispersion term = 127.7277238992 Hartrees. + Leave Link 301 at Thu Aug 8 21:19:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.19D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 21:19:07 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 21:19:07 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000499 -0.000057 -0.000106 + Rot= 1.000000 -0.000041 0.000044 -0.000063 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.419476733441 + Leave Link 401 at Thu Aug 8 21:19:09 2024, MaxMem= 939524096 cpu: 17.3 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.345047026556 + DIIS: error= 2.18D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.345047026556 IErMin= 1 ErrMin= 2.18D-04 + ErrMax= 2.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-05 BMatP= 2.55D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.18D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.590 Goal= None Shift= 0.000 + RMSDP=2.46D-05 MaxDP=6.71D-04 OVMax= 1.95D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.45D-05 CP: 1.00D+00 + E= -210.345069831729 Delta-E= -0.000022805173 Rises=F Damp=F + DIIS: error= 3.82D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.345069831729 IErMin= 2 ErrMin= 3.82D-05 + ErrMax= 3.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-07 BMatP= 2.55D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.417D-01 0.104D+01 + Coeff: -0.417D-01 0.104D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.98D-06 MaxDP=2.21D-04 DE=-2.28D-05 OVMax= 5.09D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.47D-06 CP: 1.00D+00 1.16D+00 + E= -210.345071215776 Delta-E= -0.000001384047 Rises=F Damp=F + DIIS: error= 2.59D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.345071215776 IErMin= 3 ErrMin= 2.59D-05 + ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-07 BMatP= 8.96D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.434D-01 0.446D+00 0.597D+00 + Coeff: -0.434D-01 0.446D+00 0.597D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.84D-06 MaxDP=1.32D-04 DE=-1.38D-06 OVMax= 2.91D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.62D-06 CP: 1.00D+00 1.19D+00 9.02D-01 + E= -210.345071630778 Delta-E= -0.000000415002 Rises=F Damp=F + DIIS: error= 9.94D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.345071630778 IErMin= 4 ErrMin= 9.94D-06 + ErrMax= 9.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-08 BMatP= 5.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.406D-02-0.634D-01 0.180D+00 0.887D+00 + Coeff: -0.406D-02-0.634D-01 0.180D+00 0.887D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.04D-06 MaxDP=3.51D-05 DE=-4.15D-07 OVMax= 1.25D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.71D-07 CP: 1.00D+00 1.21D+00 1.07D+00 1.12D+00 + E= -210.345071703979 Delta-E= -0.000000073201 Rises=F Damp=F + DIIS: error= 3.92D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.345071703979 IErMin= 5 ErrMin= 3.92D-06 + ErrMax= 3.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-09 BMatP= 4.86D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.344D-02-0.700D-01-0.700D-02 0.258D+00 0.815D+00 + Coeff: 0.344D-02-0.700D-01-0.700D-02 0.258D+00 0.815D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.54D-07 MaxDP=1.06D-05 DE=-7.32D-08 OVMax= 6.62D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.04D-07 CP: 1.00D+00 1.21D+00 1.11D+00 1.25D+00 1.11D+00 + E= -210.345071711921 Delta-E= -0.000000007943 Rises=F Damp=F + DIIS: error= 1.59D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.345071711921 IErMin= 6 ErrMin= 1.59D-06 + ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-10 BMatP= 4.16D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.182D-02-0.231D-01-0.189D-01 0.188D-01 0.324D+00 0.697D+00 + Coeff: 0.182D-02-0.231D-01-0.189D-01 0.188D-01 0.324D+00 0.697D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.19D-07 MaxDP=4.21D-06 DE=-7.94D-09 OVMax= 1.57D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.12D-08 CP: 1.00D+00 1.21D+00 1.12D+00 1.27D+00 1.25D+00 + CP: 1.06D+00 + E= -210.345071713025 Delta-E= -0.000000001104 Rises=F Damp=F + DIIS: error= 5.64D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.345071713025 IErMin= 7 ErrMin= 5.64D-07 + ErrMax= 5.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 7.47D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.607D-06 0.484D-02-0.414D-02-0.420D-01-0.445D-01 0.271D+00 + Coeff-Com: 0.814D+00 + Coeff: 0.607D-06 0.484D-02-0.414D-02-0.420D-01-0.445D-01 0.271D+00 + Coeff: 0.814D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.69D-08 MaxDP=2.14D-06 DE=-1.10D-09 OVMax= 9.91D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.62D-08 CP: 1.00D+00 1.21D+00 1.12D+00 1.28D+00 1.31D+00 + CP: 1.25D+00 1.12D+00 + E= -210.345071713293 Delta-E= -0.000000000268 Rises=F Damp=F + DIIS: error= 2.07D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.345071713293 IErMin= 8 ErrMin= 2.07D-07 + ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 1.32D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.306D-03 0.561D-02 0.196D-02-0.171D-01-0.733D-01-0.289D-01 + Coeff-Com: 0.266D+00 0.846D+00 + Coeff: -0.306D-03 0.561D-02 0.196D-02-0.171D-01-0.733D-01-0.289D-01 + Coeff: 0.266D+00 0.846D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.01D-08 MaxDP=1.25D-06 DE=-2.68D-10 OVMax= 5.54D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.46D-08 CP: 1.00D+00 1.21D+00 1.12D+00 1.29D+00 1.33D+00 + CP: 1.32D+00 1.32D+00 1.29D+00 + E= -210.345071713337 Delta-E= -0.000000000044 Rises=F Damp=F + DIIS: error= 8.44D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.345071713337 IErMin= 9 ErrMin= 8.44D-08 + ErrMax= 8.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 1.74D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.164D-05-0.711D-03 0.673D-03 0.688D-02 0.272D-02-0.416D-01 + Coeff-Com: -0.104D+00 0.322D-01 0.110D+01 + Coeff: 0.164D-05-0.711D-03 0.673D-03 0.688D-02 0.272D-02-0.416D-01 + Coeff: -0.104D+00 0.322D-01 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.29D-08 MaxDP=5.25D-07 DE=-4.38D-11 OVMax= 2.61D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.34D-09 CP: 1.00D+00 1.21D+00 1.12D+00 1.29D+00 1.33D+00 + CP: 1.33D+00 1.38D+00 1.53D+00 1.37D+00 + E= -210.345071713351 Delta-E= -0.000000000014 Rises=F Damp=F + DIIS: error= 2.23D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.345071713351 IErMin=10 ErrMin= 2.23D-08 + ErrMax= 2.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-13 BMatP= 1.60D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.381D-04-0.877D-03-0.136D-03 0.374D-02 0.922D-02-0.428D-02 + Coeff-Com: -0.517D-01-0.941D-01 0.209D+00 0.929D+00 + Coeff: 0.381D-04-0.877D-03-0.136D-03 0.374D-02 0.922D-02-0.428D-02 + Coeff: -0.517D-01-0.941D-01 0.209D+00 0.929D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=4.04D-09 MaxDP=1.68D-07 DE=-1.36D-11 OVMax= 7.85D-07 + + SCF Done: E(RwB97XD) = -210.345071713 A.U. after 10 cycles + NFock= 10 Conv=0.40D-08 -V/T= 2.0032 + KE= 2.096665943343D+02 PE=-7.475273827080D+02 EE= 1.997879927611D+02 + Leave Link 502 at Thu Aug 8 21:20:00 2024, MaxMem= 939524096 cpu: 486.8 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18799415D+02 + + Leave Link 801 at Thu Aug 8 21:20:00 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 21:20:01 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 21:20:01 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 21:20:57 2024, MaxMem= 939524096 cpu: 557.9 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.77D-02 7.90D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.58D-02 5.81D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.52D-04 5.92D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.05D-05 6.59D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.11D-08 5.59D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.80D-10 2.81D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.16D-12 2.36D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.97D-14 1.99D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.93D-16 2.95D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 21:24:32 2024, MaxMem= 939524096 cpu: 2113.1 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 21:24:32 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 21:24:32 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 21:26:51 2024, MaxMem= 939524096 cpu: 1388.3 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.41444561D-01 1.63785967D-02-4.46716093D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.016226448 0.001104179 0.000964394 + 2 1 0.001329639 0.000119526 0.000096115 + 3 1 -0.000026574 -0.000268412 -0.000000736 + 4 7 0.022087720 0.001089958 -0.000614010 + 5 1 0.000766600 -0.000209713 -0.000179939 + 6 1 -0.001911705 0.000317333 0.001026811 + 7 6 -0.018617229 0.000309591 0.000789969 + 8 1 -0.001050718 -0.000158001 -0.000305696 + 9 1 -0.002887128 -0.000824737 -0.000778648 + 10 8 -0.015030418 -0.002036640 -0.000119294 + 11 1 -0.000886634 0.000556916 -0.000878966 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.022087720 RMS 0.006401532 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.184437D+00 + 2 -0.128675D+00 0.889125D+00 + 3 -0.377896D-01 -0.208994D-01 0.636196D+00 + 4 -0.428146D-01 0.591769D-02 -0.175565D-02 0.298635D-01 + 5 0.474527D-02 -0.109294D+00 0.100959D+00 -0.913134D-02 0.132758D+00 + 6 -0.164157D-02 0.107029D+00 -0.271046D+00 0.398271D-02 -0.123098D+00 + 7 -0.557339D-01 0.224379D-01 0.377202D-01 0.731781D-02 0.423655D-03 + 8 0.212187D-01 -0.113244D+00 -0.951409D-01 -0.163426D-02 0.874065D-02 + 9 0.370132D-01 -0.996734D-01 -0.252107D+00 0.478919D-02 -0.130190D-01 + 10 -0.674910D-01 0.867685D-01 0.101718D-01 -0.659342D-02 0.132895D-02 + 11 0.100890D+00 -0.634970D+00 -0.319119D-01 0.110737D-02 -0.274383D-01 + 12 0.146832D-02 0.290050D-01 -0.114812D+00 -0.482422D-02 0.332463D-01 + 13 0.311895D-02 0.618775D-02 -0.574944D-02 0.168239D-01 0.363485D-02 + 14 0.137040D-02 -0.297355D-01 0.479275D-01 0.349656D-02 -0.488031D-02 + 15 0.279742D-02 -0.136934D-01 -0.494812D-02 0.237148D-03 0.194877D-02 + 16 0.150179D-02 0.167611D-01 -0.538515D-03 -0.803185D-03 -0.584360D-03 + 17 0.282617D-02 0.809125D-03 -0.107974D-02 -0.698731D-03 -0.206072D-03 + 18 0.949338D-05 0.151686D-03 0.120206D-03 -0.160148D-03 0.196123D-03 + 19 -0.752984D-02 -0.459055D-02 0.593333D-03 -0.145192D-03 0.505035D-04 + 20 -0.630572D-02 -0.150173D-01 -0.753243D-03 0.266521D-02 0.879249D-04 + 21 -0.108420D-02 -0.477819D-02 0.969250D-03 0.217062D-04 0.171841D-03 + 22 0.882388D-03 0.176348D-02 -0.960664D-04 -0.614361D-03 -0.136305D-03 + 23 -0.896809D-04 0.311125D-03 0.321557D-03 -0.167172D-03 0.893920D-05 + 24 0.123976D-05 -0.227693D-03 -0.400180D-04 0.867402D-04 -0.926264D-04 + 25 0.784116D-03 0.180687D-02 0.492983D-03 -0.295797D-03 0.290203D-04 + 26 -0.229579D-03 0.359084D-03 -0.322341D-03 -0.661838D-04 0.571160D-05 + 27 0.218362D-03 0.133070D-02 0.724136D-04 -0.156208D-03 -0.295067D-04 + 28 -0.219984D-01 -0.215181D-01 -0.234883D-02 0.223588D-02 0.198473D-03 + 29 0.120995D-01 0.819849D-02 0.102726D-02 -0.249767D-02 0.558847D-04 + 30 0.169337D-02 0.198669D-02 -0.308525D-02 -0.732620D-03 -0.477821D-03 + 31 0.484339D-02 0.131408D-01 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-0.918175D-03 -0.778162D-03 0.423378D-03 -0.111120D-03 -0.512554D-03 + 26 0.148668D-03 -0.138046D-03 0.376757D-03 -0.984004D-04 -0.253437D-03 + 27 -0.902928D-03 -0.420827D-04 -0.298627D-03 -0.983177D-04 -0.731668D-04 + 28 0.891181D-02 0.343440D-03 -0.494690D-03 0.528640D-03 -0.177115D-03 + 29 -0.109691D-01 -0.206857D-02 0.505555D-03 -0.101634D-02 -0.113032D-02 + 30 -0.236562D-02 0.261998D-02 -0.440483D-03 -0.582713D-03 -0.231087D-03 + 31 -0.192399D-01 -0.127400D-02 0.419081D-03 -0.611721D-03 -0.458705D-03 + 32 -0.982082D-03 0.113906D-03 -0.370972D-04 -0.545410D-03 0.319998D-03 + 33 0.527754D-03 -0.273034D-02 -0.293569D-03 0.568580D-03 -0.120872D-03 + 16 17 18 19 20 + 16 0.264899D+00 + 17 0.119347D+00 0.134660D+00 + 18 0.379993D-01 0.260391D-01 0.557444D-01 + 19 -0.235013D+00 -0.105214D+00 -0.408986D-01 0.607042D+00 + 20 -0.110509D+00 -0.113642D+00 -0.230428D-01 0.720872D-02 0.495436D+00 + 21 -0.383858D-01 -0.205659D-01 -0.566701D-01 0.569614D-02 -0.581743D-02 + 22 -0.912300D-02 0.930974D-02 -0.242335D-01 -0.100755D+00 0.360072D-01 + 23 -0.446119D-02 0.754793D-02 -0.130134D-01 0.317130D-01 -0.694535D-01 + 24 0.835103D-04 0.998445D-03 -0.339462D-02 -0.934020D-01 0.683512D-01 + 25 -0.162959D-01 0.209736D-02 0.242622D-01 -0.139981D+00 0.201045D-01 + 26 -0.798967D-02 0.358708D-02 0.128878D-01 0.129695D-01 -0.456843D-01 + 27 -0.417115D-02 0.114675D-02 0.502593D-02 0.123582D+00 -0.221538D-01 + 28 0.150825D-01 -0.238882D-01 -0.100424D-02 -0.101060D+00 0.437935D-01 + 29 -0.477119D-02 -0.336185D-01 -0.256983D-02 0.535996D-02 -0.247423D+00 + 30 0.741219D-03 -0.708046D-02 -0.138077D-02 -0.735361D-03 -0.174270D-01 + 31 -0.105636D-01 -0.454537D-02 -0.697624D-03 -0.103925D-02 0.187280D-01 + 32 0.227389D-02 0.251062D-02 -0.807347D-04 0.420898D-01 -0.155387D-01 + 33 0.318915D-03 0.471273D-04 0.191714D-02 0.482183D-02 -0.858551D-03 + 21 22 23 24 25 + 21 0.566865D+00 + 22 -0.925675D-01 0.101902D+00 + 23 0.641777D-01 -0.462689D-01 0.942417D-01 + 24 -0.234173D+00 0.103136D+00 -0.769583D-01 0.244892D+00 + 25 0.123129D+00 0.963925D-02 -0.216681D-02 -0.128758D-01 0.148560D+00 + 26 -0.172641D-01 -0.671043D-02 0.276675D-02 0.633424D-02 -0.272195D-01 + 27 -0.215366D+00 0.172829D-01 -0.100875D-02 -0.207360D-01 -0.137122D+00 + 28 0.305985D-02 0.768699D-04 0.232005D-01 0.218692D-02 -0.113590D-02 + 29 -0.169182D-01 0.599320D-02 -0.314816D-01 0.214251D-02 0.527101D-02 + 30 -0.577250D-01 -0.222752D-02 0.229494D-01 0.137319D-01 0.188414D-02 + 31 0.477217D-02 -0.171278D-02 -0.167296D-02 0.167227D-02 -0.191094D-02 + 32 -0.222423D-02 0.136140D-02 -0.392802D-02 -0.823620D-03 0.116490D-02 + 33 -0.640452D-02 -0.117482D-02 0.352300D-02 -0.549397D-03 0.157679D-02 + 26 27 28 29 30 + 26 0.662851D-01 + 27 0.301102D-01 0.226340D+00 + 28 0.300275D-01 0.233906D-02 0.619498D+00 + 29 -0.229992D-01 -0.898832D-02 -0.127220D+00 0.391316D+00 + 30 -0.268038D-01 0.607269D-02 -0.199031D-01 0.366538D-01 0.266377D-01 + 31 -0.101413D-02 -0.302151D-02 -0.503969D+00 0.102503D+00 0.186589D-01 + 32 -0.440482D-02 0.581249D-03 0.656834D-01 -0.524614D-01 -0.738446D-02 + 33 -0.468153D-02 -0.127884D-02 0.152067D-01 -0.810258D-02 0.111244D-01 + 31 32 33 + 31 0.520463D+00 + 32 -0.106362D+00 0.718153D-01 + 33 -0.187687D-01 0.968085D-02 -0.606314D-02 + Leave Link 716 at Thu Aug 8 21:26:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 28 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000007301 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000017 at pt 46 + Maximum DWI gradient std dev = 0.000275821 at pt 35 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.345072 + Old End Point Energy = -210.345072 + Corrected End Point Energy = -210.345072 + Predictor End-Start Dist. = 0.077119 + Old End-Start Dist. = 0.077119 + New End-Start Dist. = 0.077116 + New End-Old End Dist. = 0.000027 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 28 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.473892 -0.469622 0.041451 + 2 1 1.497112 -1.019644 0.980780 + 3 1 1.658608 -1.037112 -0.874014 + 4 7 1.272835 0.778467 0.072840 + 5 1 1.288157 1.180813 -0.863532 + 6 1 -0.477355 1.127552 0.236810 + 7 6 -1.385224 0.564268 0.044830 + 8 1 -1.862804 0.964987 -0.852420 + 9 1 -2.030414 0.743408 0.906562 + 10 8 -1.170535 -0.812469 -0.091237 + 11 1 -0.237041 -1.008749 -0.125599 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 2.14601 + # OF POINTS ALONG THE PATH = 28 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 29 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 21:26:51 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.478909 -0.469290 0.041750 + 2 1 0 1.502206 -1.019166 0.981155 + 3 1 0 1.658754 -1.038077 -0.873999 + 4 7 0 1.278694 0.778760 0.072672 + 5 1 0 1.291056 1.180076 -0.864195 + 6 1 0 -0.484341 1.128552 0.240653 + 7 6 0 -1.391009 0.564322 0.045068 + 8 1 0 -1.866536 0.964518 -0.853577 + 9 1 0 -2.041031 0.740446 0.903712 + 10 8 0 -1.174051 -0.812924 -0.091252 + 11 1 0 -0.240304 -1.006551 -0.128973 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088755 0.000000 + 3 H 1.092913 1.861843 0.000000 + 4 N 1.264386 2.026780 2.083633 0.000000 + 5 H 1.891147 2.878640 2.248445 1.019277 0.000000 + 6 H 2.539097 3.017847 3.244932 1.805233 2.091740 + 7 C 3.050376 3.428467 3.565588 2.678444 2.898169 + 8 H 3.748255 4.318525 4.054438 3.284040 3.164959 + 9 H 3.820526 3.956863 4.473456 3.422379 3.797575 + 10 O 2.678427 2.890491 2.947570 2.928530 3.262858 + 11 H 1.809278 2.066127 2.040215 2.352733 2.768927 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.085659 0.000000 + 8 H 1.770511 1.092632 0.000000 + 9 H 1.735960 1.091246 1.780090 0.000000 + 10 O 2.086909 1.400878 2.054258 2.038275 0.000000 + 11 H 2.180560 1.955008 2.656086 2.713127 0.954357 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7596346 4.4347610 3.5574356 + Leave Link 202 at Thu Aug 8 21:26:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 127.5431949512 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039054766 Hartrees. + Nuclear repulsion after empirical dispersion term = 127.5392894746 Hartrees. + Leave Link 301 at Thu Aug 8 21:26:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.19D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 21:26:52 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 21:26:52 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000453 -0.000041 -0.000107 + Rot= 1.000000 -0.000047 0.000046 -0.000063 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.420600030325 + Leave Link 401 at Thu Aug 8 21:26:54 2024, MaxMem= 939524096 cpu: 15.8 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.345879671976 + DIIS: error= 1.99D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.345879671976 IErMin= 1 ErrMin= 1.99D-04 + ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-05 BMatP= 2.38D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.590 Goal= None Shift= 0.000 + RMSDP=2.39D-05 MaxDP=6.32D-04 OVMax= 1.89D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.39D-05 CP: 1.00D+00 + E= -210.345901242120 Delta-E= -0.000021570144 Rises=F Damp=F + DIIS: error= 3.59D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.345901242120 IErMin= 2 ErrMin= 3.59D-05 + ErrMax= 3.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-07 BMatP= 2.38D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.417D-01 0.104D+01 + Coeff: -0.417D-01 0.104D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.82D-06 MaxDP=2.40D-04 DE=-2.16D-05 OVMax= 5.07D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.38D-06 CP: 1.00D+00 1.16D+00 + E= -210.345902526828 Delta-E= -0.000001284707 Rises=F Damp=F + DIIS: error= 2.58D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.345902526828 IErMin= 3 ErrMin= 2.58D-05 + ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-07 BMatP= 8.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.452D-01 0.455D+00 0.590D+00 + Coeff: -0.452D-01 0.455D+00 0.590D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.80D-06 MaxDP=1.32D-04 DE=-1.28D-06 OVMax= 2.75D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.57D-06 CP: 1.00D+00 1.19D+00 8.91D-01 + E= -210.345902938354 Delta-E= -0.000000411526 Rises=F Damp=F + DIIS: error= 9.37D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.345902938354 IErMin= 4 ErrMin= 9.37D-06 + ErrMax= 9.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-08 BMatP= 5.13D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.384D-02-0.630D-01 0.166D+00 0.901D+00 + Coeff: -0.384D-02-0.630D-01 0.166D+00 0.901D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=3.32D-05 DE=-4.12D-07 OVMax= 1.27D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.54D-07 CP: 1.00D+00 1.21D+00 1.05D+00 1.14D+00 + E= -210.345903004737 Delta-E= -0.000000066383 Rises=F Damp=F + DIIS: error= 3.78D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.345903004737 IErMin= 5 ErrMin= 3.78D-06 + ErrMax= 3.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-09 BMatP= 4.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.359D-02-0.698D-01-0.970D-02 0.265D+00 0.811D+00 + Coeff: 0.359D-02-0.698D-01-0.970D-02 0.265D+00 0.811D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.39D-07 MaxDP=1.10D-05 DE=-6.64D-08 OVMax= 6.18D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.97D-07 CP: 1.00D+00 1.21D+00 1.09D+00 1.26D+00 1.12D+00 + E= -210.345903012163 Delta-E= -0.000000007426 Rises=F Damp=F + DIIS: error= 1.48D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.345903012163 IErMin= 6 ErrMin= 1.48D-06 + ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-10 BMatP= 3.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.177D-02-0.214D-01-0.184D-01 0.138D-01 0.299D+00 0.726D+00 + Coeff: 0.177D-02-0.214D-01-0.184D-01 0.138D-01 0.299D+00 0.726D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=4.02D-06 DE=-7.43D-09 OVMax= 1.42D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.82D-08 CP: 1.00D+00 1.21D+00 1.10D+00 1.29D+00 1.25D+00 + CP: 1.09D+00 + E= -210.345903013169 Delta-E= -0.000000001006 Rises=F Damp=F + DIIS: error= 5.50D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.345903013169 IErMin= 7 ErrMin= 5.50D-07 + ErrMax= 5.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 6.22D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.113D-04 0.504D-02-0.395D-02-0.445D-01-0.471D-01 0.297D+00 + Coeff-Com: 0.793D+00 + Coeff: -0.113D-04 0.504D-02-0.395D-02-0.445D-01-0.471D-01 0.297D+00 + Coeff: 0.793D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.48D-08 MaxDP=2.11D-06 DE=-1.01D-09 OVMax= 9.45D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.54D-08 CP: 1.00D+00 1.21D+00 1.10D+00 1.30D+00 1.31D+00 + CP: 1.27D+00 1.11D+00 + E= -210.345903013432 Delta-E= -0.000000000263 Rises=F Damp=F + DIIS: error= 2.07D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.345903013432 IErMin= 8 ErrMin= 2.07D-07 + ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 1.31D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.319D-03 0.571D-02 0.206D-02-0.181D-01-0.736D-01-0.271D-01 + Coeff-Com: 0.273D+00 0.838D+00 + Coeff: -0.319D-03 0.571D-02 0.206D-02-0.181D-01-0.736D-01-0.271D-01 + Coeff: 0.273D+00 0.838D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.99D-08 MaxDP=1.26D-06 DE=-2.63D-10 OVMax= 5.68D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.45D-08 CP: 1.00D+00 1.21D+00 1.10D+00 1.30D+00 1.34D+00 + CP: 1.34D+00 1.32D+00 1.29D+00 + E= -210.345903013480 Delta-E= -0.000000000048 Rises=F Damp=F + DIIS: error= 8.28D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.345903013480 IErMin= 9 ErrMin= 8.28D-08 + ErrMax= 8.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-12 BMatP= 1.80D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.281D-05-0.742D-03 0.642D-03 0.734D-02 0.311D-02-0.466D-01 + Coeff-Com: -0.103D+00 0.379D-01 0.110D+01 + Coeff: 0.281D-05-0.742D-03 0.642D-03 0.734D-02 0.311D-02-0.466D-01 + Coeff: -0.103D+00 0.379D-01 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.29D-08 MaxDP=5.24D-07 DE=-4.77D-11 OVMax= 2.62D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.26D-09 CP: 1.00D+00 1.21D+00 1.10D+00 1.30D+00 1.34D+00 + CP: 1.35D+00 1.38D+00 1.53D+00 1.37D+00 + E= -210.345903013484 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 2.08D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.345903013484 IErMin=10 ErrMin= 2.08D-08 + ErrMax= 2.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-13 BMatP= 1.59D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.385D-04-0.867D-03-0.149D-03 0.385D-02 0.901D-02-0.556D-02 + Coeff-Com: -0.512D-01-0.874D-01 0.208D+00 0.924D+00 + Coeff: 0.385D-04-0.867D-03-0.149D-03 0.385D-02 0.901D-02-0.556D-02 + Coeff: -0.512D-01-0.874D-01 0.208D+00 0.924D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.89D-09 MaxDP=1.58D-07 DE=-3.98D-12 OVMax= 7.43D-07 + + SCF Done: E(RwB97XD) = -210.345903013 A.U. after 10 cycles + NFock= 10 Conv=0.39D-08 -V/T= 2.0033 + KE= 2.096611609581D+02 PE=-7.471475742427D+02 EE= 1.996012207965D+02 + Leave Link 502 at Thu Aug 8 21:27:44 2024, MaxMem= 939524096 cpu: 480.5 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18975441D+02 + + Leave Link 801 at Thu Aug 8 21:27:44 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 21:27:44 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 21:27:44 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 21:28:39 2024, MaxMem= 939524096 cpu: 540.1 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.75D-02 7.97D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.58D-02 6.02D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.60D-04 6.01D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.05D-05 6.63D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.14D-08 5.59D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.80D-10 2.81D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.13D-12 2.33D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.96D-14 2.04D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.31D-16 2.84D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 21:32:05 2024, MaxMem= 939524096 cpu: 2029.7 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 21:32:05 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 21:32:05 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 21:34:21 2024, MaxMem= 939524096 cpu: 1357.3 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.40157117D-01 1.49182548D-02-4.48758622D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.015586768 0.000994286 0.000920991 + 2 1 0.001378806 0.000134329 0.000102694 + 3 1 0.000098347 -0.000240012 0.000016847 + 4 7 0.021257226 0.001089312 -0.000631765 + 5 1 0.000775547 -0.000184678 -0.000166494 + 6 1 -0.001810085 0.000216515 0.001019184 + 7 6 -0.018066742 0.000043433 0.000725445 + 8 1 -0.000937953 -0.000095114 -0.000306974 + 9 1 -0.002757177 -0.000756709 -0.000751130 + 10 8 -0.014672629 -0.001811993 -0.000011955 + 11 1 -0.000852109 0.000610632 -0.000916845 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021257226 RMS 0.006185095 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.183753D+00 + 2 -0.127504D+00 0.890542D+00 + 3 -0.363199D-01 -0.208901D-01 0.636461D+00 + 4 -0.429502D-01 0.574507D-02 -0.180846D-02 0.297837D-01 + 5 0.469010D-02 -0.109319D+00 0.100948D+00 -0.910496D-02 0.132751D+00 + 6 -0.181239D-02 0.106985D+00 -0.271124D+00 0.409348D-02 -0.123068D+00 + 7 -0.555390D-01 0.218632D-01 0.366374D-01 0.738267D-02 0.416560D-03 + 8 0.206983D-01 -0.113482D+00 -0.953573D-01 -0.156384D-02 0.874840D-02 + 9 0.359910D-01 -0.998607D-01 -0.252074D+00 0.466990D-02 -0.130577D-01 + 10 -0.670406D-01 0.869769D-01 0.991856D-02 -0.670546D-02 0.135592D-02 + 11 0.100365D+00 -0.636297D+00 -0.317390D-01 0.118256D-02 -0.274030D-01 + 12 0.124751D-02 0.291432D-01 -0.114851D+00 -0.482374D-02 0.332703D-01 + 13 0.310273D-02 0.612608D-02 -0.580373D-02 0.168863D-01 0.360120D-02 + 14 0.149068D-02 -0.297491D-01 0.479670D-01 0.350649D-02 -0.488270D-02 + 15 0.277542D-02 -0.137037D-01 -0.499605D-02 0.213118D-03 0.194541D-02 + 16 0.135632D-02 0.160186D-01 -0.491133D-03 -0.745692D-03 -0.561753D-03 + 17 0.270764D-02 0.761754D-03 -0.105482D-02 -0.678748D-03 -0.199160D-03 + 18 0.310602D-04 0.141518D-03 0.124104D-03 -0.153614D-03 0.193722D-03 + 19 -0.720789D-02 -0.435109D-02 0.607017D-03 -0.142108D-03 0.534594D-04 + 20 -0.615214D-02 -0.144014D-01 -0.735193D-03 0.257094D-02 0.731316D-04 + 21 -0.106812D-02 -0.463736D-02 0.909432D-03 0.283439D-04 0.165341D-03 + 22 0.855549D-03 0.168138D-02 -0.897628D-04 -0.589889D-03 -0.131702D-03 + 23 -0.858662D-04 0.288688D-03 0.314662D-03 -0.163082D-03 0.853274D-05 + 24 0.280282D-05 -0.212786D-03 -0.387926D-04 0.814361D-04 -0.917604D-04 + 25 0.762577D-03 0.170687D-02 0.481694D-03 -0.284909D-03 0.306383D-04 + 26 -0.221431D-03 0.328894D-03 -0.317798D-03 -0.659826D-04 0.717414D-05 + 27 0.219667D-03 0.129826D-02 0.758907D-04 -0.153428D-03 -0.282128D-04 + 28 -0.213571D-01 -0.208749D-01 -0.230609D-02 0.215919D-02 0.179698D-03 + 29 0.116616D-01 0.776097D-02 0.963793D-03 -0.240609D-02 0.608485D-04 + 30 0.170474D-02 0.193591D-02 -0.304338D-02 -0.699144D-03 -0.463083D-03 + 31 0.426498D-02 0.126120D-01 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-0.769747D-01 0.245418D+00 + 25 0.123654D+00 0.966034D-02 -0.212225D-02 -0.127599D-01 0.150147D+00 + 26 -0.167543D-01 -0.672777D-02 0.275536D-02 0.632123D-02 -0.270120D-01 + 27 -0.214369D+00 0.174084D-01 -0.960865D-03 -0.207709D-01 -0.137681D+00 + 28 0.326637D-02 0.289864D-04 0.230682D-01 0.216975D-02 -0.127614D-02 + 29 -0.167529D-01 0.613673D-02 -0.314646D-01 0.212818D-02 0.538365D-02 + 30 -0.576942D-01 -0.229186D-02 0.229928D-01 0.137348D-01 0.193724D-02 + 31 0.468370D-02 -0.164724D-02 -0.162776D-02 0.164292D-02 -0.182218D-02 + 32 -0.240905D-02 0.135660D-02 -0.388991D-02 -0.806021D-03 0.116869D-02 + 33 -0.638887D-02 -0.118014D-02 0.349756D-02 -0.541171D-03 0.157908D-02 + 26 27 28 29 30 + 26 0.660661D-01 + 27 0.294815D-01 0.225287D+00 + 28 0.301849D-01 0.233420D-02 0.620743D+00 + 29 -0.228154D-01 -0.889252D-02 -0.126693D+00 0.389705D+00 + 30 -0.266971D-01 0.600358D-02 -0.220680D-01 0.367155D-01 0.269279D-01 + 31 -0.979245D-03 -0.300762D-02 -0.505913D+00 0.101786D+00 0.206487D-01 + 32 -0.445037D-02 0.579456D-03 0.643446D-01 -0.520581D-01 -0.751959D-02 + 33 -0.468146D-02 -0.126875D-02 0.171385D-01 -0.841752D-02 0.108821D-01 + 31 32 33 + 31 0.522986D+00 + 32 -0.105210D+00 0.712230D-01 + 33 -0.206506D-01 0.998091D-02 -0.582627D-02 + Leave Link 716 at Thu Aug 8 21:34:21 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 29 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000006403 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000008 at pt 45 + Maximum DWI gradient std dev = 0.000238340 at pt 47 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.345903 + Old End Point Energy = -210.345903 + Corrected End Point Energy = -210.345903 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077118 + New End-Old End Dist. = 0.000025 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 29 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.478909 -0.469291 0.041750 + 2 1 1.502207 -1.019165 0.981155 + 3 1 1.658754 -1.038073 -0.873996 + 4 7 1.278694 0.778761 0.072672 + 5 1 1.291056 1.180077 -0.864191 + 6 1 -0.484341 1.128550 0.240654 + 7 6 -1.391010 0.564321 0.045068 + 8 1 -1.866535 0.964517 -0.853576 + 9 1 -2.041026 0.740445 0.903708 + 10 8 -1.174050 -0.812924 -0.091253 + 11 1 -0.240304 -1.006550 -0.128972 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 2.22312 + # OF POINTS ALONG THE PATH = 29 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 30 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 21:34:21 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.483903 -0.468979 0.042046 + 2 1 0 1.507620 -1.018623 0.981563 + 3 1 0 1.659344 -1.038969 -0.873915 + 4 7 0 1.284528 0.779063 0.072494 + 5 1 0 1.294077 1.179404 -0.864828 + 6 1 0 -0.491199 1.129225 0.244599 + 7 6 0 -1.396815 0.564302 0.045295 + 8 1 0 -1.869989 0.964253 -0.854775 + 9 1 0 -2.051537 0.737620 0.900852 + 10 8 0 -1.177602 -0.813345 -0.091242 + 11 1 0 -0.243553 -1.004099 -0.132619 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088744 0.000000 + 3 H 1.093001 1.861782 0.000000 + 4 N 1.264233 2.026784 2.083607 0.000000 + 5 H 1.890931 2.878555 2.248261 1.019282 0.000000 + 6 H 2.548786 3.025168 3.252226 1.818087 2.102512 + 7 C 3.060428 3.437731 3.571489 2.690067 2.906471 + 8 H 3.755934 4.325758 4.058258 3.293190 3.171389 + 9 H 3.833114 3.969698 4.480704 3.437619 3.808665 + 10 O 2.686999 2.898874 2.951567 2.936777 3.267825 + 11 H 1.816856 2.075626 2.042487 2.357280 2.769137 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.085818 0.000000 + 8 H 1.771130 1.092694 0.000000 + 9 H 1.737434 1.091182 1.779480 0.000000 + 10 O 2.087466 1.401644 2.054808 2.038015 0.000000 + 11 H 2.180526 1.954878 2.653529 2.714858 0.954226 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7581828 4.4034739 3.5372506 + Leave Link 202 at Thu Aug 8 21:34:21 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 127.3571666515 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039104421 Hartrees. + Nuclear repulsion after empirical dispersion term = 127.3532562093 Hartrees. + Leave Link 301 at Thu Aug 8 21:34:21 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.20D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 21:34:22 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 21:34:22 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000414 -0.000028 -0.000110 + Rot= 1.000000 -0.000053 0.000048 -0.000063 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.421688778849 + Leave Link 401 at Thu Aug 8 21:34:24 2024, MaxMem= 939524096 cpu: 16.5 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.346683682680 + DIIS: error= 2.13D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.346683682680 IErMin= 1 ErrMin= 2.13D-04 + ErrMax= 2.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-05 BMatP= 2.27D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.589 Goal= None Shift= 0.000 + RMSDP=2.36D-05 MaxDP=6.04D-04 OVMax= 1.84D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.36D-05 CP: 1.00D+00 + E= -210.346704416641 Delta-E= -0.000020733961 Rises=F Damp=F + DIIS: error= 3.50D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.346704416641 IErMin= 2 ErrMin= 3.50D-05 + ErrMax= 3.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-07 BMatP= 2.27D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.419D-01 0.104D+01 + Coeff: -0.419D-01 0.104D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.71D-06 MaxDP=2.54D-04 DE=-2.07D-05 OVMax= 5.03D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.31D-06 CP: 1.00D+00 1.16D+00 + E= -210.346705623366 Delta-E= -0.000001206725 Rises=F Damp=F + DIIS: error= 2.60D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.346705623366 IErMin= 3 ErrMin= 2.60D-05 + ErrMax= 2.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-07 BMatP= 8.47D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.465D-01 0.462D+00 0.584D+00 + Coeff: -0.465D-01 0.462D+00 0.584D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.77D-06 MaxDP=1.31D-04 DE=-1.21D-06 OVMax= 2.62D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.53D-06 CP: 1.00D+00 1.19D+00 8.81D-01 + E= -210.346706033064 Delta-E= -0.000000409698 Rises=F Damp=F + DIIS: error= 8.94D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.346706033064 IErMin= 4 ErrMin= 8.94D-06 + ErrMax= 8.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-08 BMatP= 5.20D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.359D-02-0.625D-01 0.154D+00 0.912D+00 + Coeff: -0.359D-02-0.625D-01 0.154D+00 0.912D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.81D-07 MaxDP=3.16D-05 DE=-4.10D-07 OVMax= 1.26D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.39D-07 CP: 1.00D+00 1.21D+00 1.04D+00 1.15D+00 + E= -210.346706094248 Delta-E= -0.000000061184 Rises=F Damp=F + DIIS: error= 3.64D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.346706094248 IErMin= 5 ErrMin= 3.64D-06 + ErrMax= 3.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-09 BMatP= 3.86D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.370D-02-0.694D-01-0.116D-01 0.270D+00 0.807D+00 + Coeff: 0.370D-02-0.694D-01-0.116D-01 0.270D+00 0.807D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.28D-07 MaxDP=1.12D-05 DE=-6.12D-08 OVMax= 5.78D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.92D-07 CP: 1.00D+00 1.21D+00 1.07D+00 1.28D+00 1.12D+00 + E= -210.346706101245 Delta-E= -0.000000006997 Rises=F Damp=F + DIIS: error= 1.44D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.346706101245 IErMin= 6 ErrMin= 1.44D-06 + ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-10 BMatP= 3.63D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.170D-02-0.197D-01-0.179D-01 0.839D-02 0.276D+00 0.752D+00 + Coeff: 0.170D-02-0.197D-01-0.179D-01 0.839D-02 0.276D+00 0.752D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.17D-07 MaxDP=3.81D-06 DE=-7.00D-09 OVMax= 1.45D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.56D-08 CP: 1.00D+00 1.21D+00 1.08D+00 1.30D+00 1.26D+00 + CP: 1.11D+00 + E= -210.346706102189 Delta-E= -0.000000000944 Rises=F Damp=F + DIIS: error= 5.35D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.346706102189 IErMin= 7 ErrMin= 5.35D-07 + ErrMax= 5.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 5.33D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.338D-04 0.532D-02-0.371D-02-0.469D-01-0.508D-01 0.317D+00 + Coeff-Com: 0.779D+00 + Coeff: -0.338D-04 0.532D-02-0.371D-02-0.469D-01-0.508D-01 0.317D+00 + Coeff: 0.779D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.31D-08 MaxDP=2.09D-06 DE=-9.44D-10 OVMax= 9.38D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.47D-08 CP: 1.00D+00 1.21D+00 1.08D+00 1.31D+00 1.32D+00 + CP: 1.29D+00 1.10D+00 + E= -210.346706102436 Delta-E= -0.000000000248 Rises=F Damp=F + DIIS: error= 2.05D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.346706102436 IErMin= 8 ErrMin= 2.05D-07 + ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 1.28D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.328D-03 0.576D-02 0.212D-02-0.188D-01-0.736D-01-0.252D-01 + Coeff-Com: 0.281D+00 0.829D+00 + Coeff: -0.328D-03 0.576D-02 0.212D-02-0.188D-01-0.736D-01-0.252D-01 + Coeff: 0.281D+00 0.829D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.95D-08 MaxDP=1.25D-06 DE=-2.48D-10 OVMax= 5.73D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.43D-08 CP: 1.00D+00 1.21D+00 1.09D+00 1.32D+00 1.35D+00 + CP: 1.36D+00 1.32D+00 1.28D+00 + E= -210.346706102486 Delta-E= -0.000000000050 Rises=F Damp=F + DIIS: error= 8.14D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.346706102486 IErMin= 9 ErrMin= 8.14D-08 + ErrMax= 8.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 1.83D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.472D-05-0.777D-03 0.618D-03 0.776D-02 0.358D-02-0.511D-01 + Coeff-Com: -0.103D+00 0.434D-01 0.110D+01 + Coeff: 0.472D-05-0.777D-03 0.618D-03 0.776D-02 0.358D-02-0.511D-01 + Coeff: -0.103D+00 0.434D-01 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.28D-08 MaxDP=5.21D-07 DE=-4.99D-11 OVMax= 2.63D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.17D-09 CP: 1.00D+00 1.21D+00 1.08D+00 1.32D+00 1.35D+00 + CP: 1.38D+00 1.39D+00 1.52D+00 1.37D+00 + E= -210.346706102488 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.95D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.346706102488 IErMin=10 ErrMin= 1.95D-08 + ErrMax= 1.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-13 BMatP= 1.57D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.385D-04-0.851D-03-0.156D-03 0.392D-02 0.879D-02-0.666D-02 + Coeff-Com: -0.508D-01-0.811D-01 0.206D+00 0.921D+00 + Coeff: 0.385D-04-0.851D-03-0.156D-03 0.392D-02 0.879D-02-0.666D-02 + Coeff: -0.508D-01-0.811D-01 0.206D+00 0.921D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.75D-09 MaxDP=1.50D-07 DE=-2.22D-12 OVMax= 7.03D-07 + + SCF Done: E(RwB97XD) = -210.346706102 A.U. after 10 cycles + NFock= 10 Conv=0.38D-08 -V/T= 2.0033 + KE= 2.096558853651D+02 PE=-7.467725530217D+02 EE= 1.994167053449D+02 + Leave Link 502 at Thu Aug 8 21:35:11 2024, MaxMem= 939524096 cpu: 455.2 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19132253D+02 + + Leave Link 801 at Thu Aug 8 21:35:11 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 21:35:11 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 21:35:12 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 21:36:05 2024, MaxMem= 939524096 cpu: 527.1 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.74D-02 8.43D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.59D-02 6.20D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.68D-04 6.09D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.06D-05 6.66D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.18D-08 5.58D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.79D-10 2.82D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.10D-12 2.29D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.93D-14 2.00D-08. + InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 + Solved reduced A of dimension 215 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 21:39:26 2024, MaxMem= 939524096 cpu: 1978.4 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 21:39:26 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 21:39:26 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 21:41:46 2024, MaxMem= 939524096 cpu: 1391.4 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.39068573D-01 1.36291648D-02-4.50902224D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.015008580 0.000910293 0.000884182 + 2 1 0.001403037 0.000144383 0.000106575 + 3 1 0.000199948 -0.000216137 0.000030978 + 4 7 0.020437155 0.001074478 -0.000645407 + 5 1 0.000777416 -0.000163802 -0.000154668 + 6 1 -0.001719573 0.000133460 0.001010775 + 7 6 -0.017494984 -0.000156703 0.000669762 + 8 1 -0.000839472 -0.000043987 -0.000306205 + 9 1 -0.002640282 -0.000700060 -0.000729124 + 10 8 -0.014308382 -0.001630577 0.000091122 + 11 1 -0.000823443 0.000648655 -0.000957992 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.020437155 RMS 0.005973706 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.183175D+00 + 2 -0.126447D+00 0.891788D+00 + 3 -0.348719D-01 -0.209045D-01 0.636726D+00 + 4 -0.430829D-01 0.563474D-02 -0.193717D-02 0.297096D-01 + 5 0.468247D-02 -0.109323D+00 0.100929D+00 -0.912899D-02 0.132725D+00 + 6 -0.204093D-02 0.106938D+00 -0.271223D+00 0.427103D-02 -0.123030D+00 + 7 -0.553828D-01 0.213564D-01 0.356573D-01 0.744490D-02 0.406930D-03 + 8 0.202315D-01 -0.113695D+00 -0.955506D-01 -0.149752D-02 0.875471D-02 + 9 0.350530D-01 -0.100024D+00 -0.252021D+00 0.456101D-02 -0.130950D-01 + 10 -0.666070D-01 0.871408D-01 0.967231D-02 -0.682644D-02 0.138314D-02 + 11 0.998562D-01 -0.637478D+00 -0.315512D-01 0.125316D-02 -0.273683D-01 + 12 0.103974D-02 0.292888D-01 -0.114893D+00 -0.482283D-02 0.332936D-01 + 13 0.308354D-02 0.606620D-02 -0.584959D-02 0.169445D-01 0.357218D-02 + 14 0.160842D-02 -0.297582D-01 0.480042D-01 0.351387D-02 -0.488442D-02 + 15 0.275274D-02 -0.137122D-01 -0.504083D-02 0.191597D-03 0.194272D-02 + 16 0.114116D-02 0.153297D-01 -0.456238D-03 -0.675248D-03 -0.537263D-03 + 17 0.258707D-02 0.709680D-03 -0.103566D-02 -0.661333D-03 -0.193109D-03 + 18 0.376507D-04 0.131562D-03 0.128509D-03 -0.148505D-03 0.191387D-03 + 19 -0.690526D-02 -0.413029D-02 0.624359D-03 -0.139918D-03 0.560076D-04 + 20 -0.600585D-02 -0.138270D-01 -0.721583D-03 0.248103D-02 0.601930D-04 + 21 -0.104781D-02 -0.450610D-02 0.852549D-03 0.349908D-04 0.159164D-03 + 22 0.831112D-03 0.160484D-02 -0.836117D-04 -0.566498D-03 -0.127432D-03 + 23 -0.827802D-04 0.267838D-03 0.307721D-03 -0.159117D-03 0.804664D-05 + 24 0.424204D-05 -0.197765D-03 -0.376774D-04 0.764050D-04 -0.909066D-04 + 25 0.743779D-03 0.161374D-02 0.471698D-03 -0.274252D-03 0.320788D-04 + 26 -0.213886D-03 0.301100D-03 -0.313078D-03 -0.655821D-04 0.851796D-05 + 27 0.220817D-03 0.126714D-02 0.794912D-04 -0.150791D-03 -0.270047D-04 + 28 -0.207181D-01 -0.202579D-01 -0.226420D-02 0.208738D-02 0.163101D-03 + 29 0.112583D-01 0.735633D-02 0.907685D-03 -0.231984D-02 0.645770D-04 + 30 0.172697D-02 0.188906D-02 -0.299928D-02 -0.666716D-03 -0.448336D-03 + 31 0.372148D-02 0.120887D-01 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0.925197D-02 -0.242444D-01 -0.999621D-01 0.352489D-01 + 23 -0.444171D-02 0.757498D-02 -0.131064D-01 0.311889D-01 -0.694357D-01 + 24 0.112134D-04 0.107503D-02 -0.354933D-02 -0.925804D-01 0.683572D-01 + 25 -0.162168D-01 0.203497D-02 0.239443D-01 -0.142991D+00 0.194866D-01 + 26 -0.807739D-02 0.353545D-02 0.129058D-01 0.123723D-01 -0.454717D-01 + 27 -0.438992D-02 0.117542D-02 0.533162D-02 0.124713D+00 -0.212439D-01 + 28 0.147778D-01 -0.237424D-01 -0.896241D-03 -0.100910D+00 0.444599D-01 + 29 -0.368286D-02 -0.335912D-01 -0.267730D-02 0.521381D-02 -0.245843D+00 + 30 0.906830D-03 -0.738212D-02 -0.130501D-02 -0.525964D-03 -0.172874D-01 + 31 -0.964763D-02 -0.443830D-02 -0.777041D-03 -0.174835D-02 0.173990D-01 + 32 0.218184D-02 0.254630D-02 -0.115522D-03 0.422354D-01 -0.152610D-01 + 33 0.376900D-03 0.105195D-03 0.188329D-02 0.481457D-02 -0.845615D-03 + 21 22 23 24 25 + 21 0.566945D+00 + 22 -0.917732D-01 0.100906D+00 + 23 0.642255D-01 -0.456611D-01 0.941108D-01 + 24 -0.235013D+00 0.102207D+00 -0.770400D-01 0.245944D+00 + 25 0.124150D+00 0.967550D-02 -0.208011D-02 -0.126401D-01 0.151724D+00 + 26 -0.162784D-01 -0.674900D-02 0.274585D-02 0.631171D-02 -0.268218D-01 + 27 -0.213373D+00 0.175341D-01 -0.916999D-03 -0.207974D-01 -0.138208D+00 + 28 0.349130D-02 -0.108182D-04 0.229270D-01 0.214983D-02 -0.141175D-02 + 29 -0.165838D-01 0.627456D-02 -0.314506D-01 0.211683D-02 0.548852D-02 + 30 -0.576832D-01 -0.235027D-02 0.230421D-01 0.137423D-01 0.198346D-02 + 31 0.458903D-02 -0.158346D-02 -0.158274D-02 0.161431D-02 -0.173420D-02 + 32 -0.261598D-02 0.135180D-02 -0.384735D-02 -0.787063D-03 0.117416D-02 + 33 -0.636525D-02 -0.118569D-02 0.346938D-02 -0.533106D-03 0.158055D-02 + 26 27 28 29 30 + 26 0.658657D-01 + 27 0.288904D-01 0.224228D+00 + 28 0.303424D-01 0.232968D-02 0.621842D+00 + 29 -0.226242D-01 -0.879590D-02 -0.125992D+00 0.388247D+00 + 30 -0.265926D-01 0.593491D-02 -0.244092D-01 0.367935D-01 0.272834D-01 + 31 -0.944900D-03 -0.299373D-02 -0.507681D+00 0.100901D+00 0.227964D-01 + 32 -0.449716D-02 0.577817D-03 0.628462D-01 -0.516302D-01 -0.765117D-02 + 33 -0.467936D-02 -0.125811D-02 0.192298D-01 -0.875243D-02 0.105810D-01 + 31 32 33 + 31 0.525175D+00 + 32 -0.103890D+00 0.706348D-01 + 33 -0.226365D-01 0.103012D-01 -0.552800D-02 + Leave Link 716 at Thu Aug 8 21:41:46 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 30 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000005626 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000012 at pt 14 + Maximum DWI gradient std dev = 0.000236023 at pt 47 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.346706 + Old End Point Energy = -210.346706 + Corrected End Point Energy = -210.346706 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077119 + New End-Old End Dist. = 0.000025 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 30 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.483903 -0.468979 0.042045 + 2 1 1.507622 -1.018623 0.981563 + 3 1 1.659344 -1.038965 -0.873913 + 4 7 1.284528 0.779064 0.072494 + 5 1 1.294077 1.179404 -0.864824 + 6 1 -0.491199 1.129223 0.244600 + 7 6 -1.396816 0.564301 0.045295 + 8 1 -1.869989 0.964252 -0.854773 + 9 1 -2.051531 0.737619 0.900848 + 10 8 -1.177601 -0.813345 -0.091243 + 11 1 -0.243554 -1.004098 -0.132618 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 2.30024 + # OF POINTS ALONG THE PATH = 30 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 31 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 21:41:46 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.488885 -0.468682 0.042340 + 2 1 0 1.513281 -1.018029 0.981996 + 3 1 0 1.660323 -1.039803 -0.873777 + 4 7 0 1.290330 0.779370 0.072306 + 5 1 0 1.297200 1.178784 -0.865437 + 6 1 0 -0.497951 1.129624 0.248651 + 7 6 0 -1.402628 0.564222 0.045512 + 8 1 0 -1.873191 0.964165 -0.856009 + 9 1 0 -2.061960 0.734904 0.897972 + 10 8 0 -1.181184 -0.813739 -0.091206 + 11 1 0 -0.246804 -1.001437 -0.136565 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088730 0.000000 + 3 H 1.093087 1.861716 0.000000 + 4 N 1.264103 2.026792 2.083592 0.000000 + 5 H 1.890753 2.878487 2.248123 1.019284 0.000000 + 6 H 2.558254 3.032369 3.259509 1.830771 2.113332 + 7 C 3.070464 3.447180 3.577660 2.701672 2.914890 + 8 H 3.763461 4.333077 4.062256 3.302088 3.177661 + 9 H 3.845676 3.982736 4.488214 3.452760 3.819764 + 10 O 2.695583 2.907515 2.955957 2.945015 3.272915 + 11 H 1.824405 2.085511 2.045015 2.361712 2.769218 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.085995 0.000000 + 8 H 1.771704 1.092760 0.000000 + 9 H 1.738835 1.091119 1.778945 0.000000 + 10 O 2.087815 1.402322 2.055417 2.037777 0.000000 + 11 H 2.180111 1.954577 2.650722 2.716604 0.954125 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7573982 4.3724725 3.5172429 + Leave Link 202 at Thu Aug 8 21:41:46 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 127.1734037663 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039152990 Hartrees. + Nuclear repulsion after empirical dispersion term = 127.1694884673 Hartrees. + Leave Link 301 at Thu Aug 8 21:41:46 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.20D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 21:41:46 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 21:41:46 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000382 -0.000018 -0.000114 + Rot= 1.000000 -0.000059 0.000050 -0.000062 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.422744288766 + Leave Link 401 at Thu Aug 8 21:41:48 2024, MaxMem= 939524096 cpu: 16.8 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.347460304155 + DIIS: error= 2.26D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.347460304155 IErMin= 1 ErrMin= 2.26D-04 + ErrMax= 2.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-05 BMatP= 2.22D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.588 Goal= None Shift= 0.000 + RMSDP=2.36D-05 MaxDP=6.21D-04 OVMax= 1.79D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.36D-05 CP: 1.00D+00 + E= -210.347480565659 Delta-E= -0.000020261504 Rises=F Damp=F + DIIS: error= 3.42D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.347480565659 IErMin= 2 ErrMin= 3.42D-05 + ErrMax= 3.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-07 BMatP= 2.22D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.424D-01 0.104D+01 + Coeff: -0.424D-01 0.104D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.65D-06 MaxDP=2.63D-04 DE=-2.03D-05 OVMax= 4.99D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.26D-06 CP: 1.00D+00 1.16D+00 + E= -210.347481716965 Delta-E= -0.000001151306 Rises=F Damp=F + DIIS: error= 2.63D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.347481716965 IErMin= 3 ErrMin= 2.63D-05 + ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-07 BMatP= 8.35D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.475D-01 0.467D+00 0.580D+00 + Coeff: -0.475D-01 0.467D+00 0.580D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.75D-06 MaxDP=1.31D-04 DE=-1.15D-06 OVMax= 2.52D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.50D-06 CP: 1.00D+00 1.19D+00 8.74D-01 + E= -210.347482125119 Delta-E= -0.000000408154 Rises=F Damp=F + DIIS: error= 8.62D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.347482125119 IErMin= 4 ErrMin= 8.62D-06 + ErrMax= 8.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-08 BMatP= 5.25D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.333D-02-0.622D-01 0.146D+00 0.919D+00 + Coeff: -0.333D-02-0.622D-01 0.146D+00 0.919D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.62D-07 MaxDP=3.02D-05 DE=-4.08D-07 OVMax= 1.25D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.29D-07 CP: 1.00D+00 1.21D+00 1.03D+00 1.16D+00 + E= -210.347482182561 Delta-E= -0.000000057442 Rises=F Damp=F + DIIS: error= 3.51D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.347482182561 IErMin= 5 ErrMin= 3.51D-06 + ErrMax= 3.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-09 BMatP= 3.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.378D-02-0.689D-01-0.127D-01 0.273D+00 0.805D+00 + Coeff: 0.378D-02-0.689D-01-0.127D-01 0.273D+00 0.805D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.20D-07 MaxDP=1.13D-05 DE=-5.74D-08 OVMax= 5.44D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.87D-07 CP: 1.00D+00 1.21D+00 1.06D+00 1.28D+00 1.13D+00 + E= -210.347482189212 Delta-E= -0.000000006651 Rises=F Damp=F + DIIS: error= 1.40D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.347482189212 IErMin= 6 ErrMin= 1.40D-06 + ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-10 BMatP= 3.45D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.163D-02-0.181D-01-0.174D-01 0.288D-02 0.256D+00 0.775D+00 + Coeff: 0.163D-02-0.181D-01-0.174D-01 0.288D-02 0.256D+00 0.775D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.17D-07 MaxDP=3.61D-06 DE=-6.65D-09 OVMax= 1.49D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.35D-08 CP: 1.00D+00 1.21D+00 1.07D+00 1.31D+00 1.27D+00 + CP: 1.13D+00 + E= -210.347482190114 Delta-E= -0.000000000902 Rises=F Damp=F + DIIS: error= 5.20D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.347482190114 IErMin= 7 ErrMin= 5.20D-07 + ErrMax= 5.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 4.70D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.608D-04 0.561D-02-0.351D-02-0.489D-01-0.550D-01 0.330D+00 + Coeff-Com: 0.771D+00 + Coeff: -0.608D-04 0.561D-02-0.351D-02-0.489D-01-0.550D-01 0.330D+00 + Coeff: 0.771D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.18D-08 MaxDP=2.07D-06 DE=-9.02D-10 OVMax= 9.47D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.41D-08 CP: 1.00D+00 1.21D+00 1.07D+00 1.32D+00 1.33D+00 + CP: 1.31D+00 1.10D+00 + E= -210.347482190351 Delta-E= -0.000000000236 Rises=F Damp=F + DIIS: error= 2.02D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.347482190351 IErMin= 8 ErrMin= 2.02D-07 + ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 1.23D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.334D-03 0.577D-02 0.215D-02-0.193D-01-0.735D-01-0.232D-01 + Coeff-Com: 0.291D+00 0.818D+00 + Coeff: -0.334D-03 0.577D-02 0.215D-02-0.193D-01-0.735D-01-0.232D-01 + Coeff: 0.291D+00 0.818D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.89D-08 MaxDP=1.23D-06 DE=-2.36D-10 OVMax= 5.73D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.41D-08 CP: 1.00D+00 1.21D+00 1.07D+00 1.33D+00 1.35D+00 + CP: 1.38D+00 1.32D+00 1.26D+00 + E= -210.347482190394 Delta-E= -0.000000000043 Rises=F Damp=F + DIIS: error= 8.03D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.347482190394 IErMin= 9 ErrMin= 8.03D-08 + ErrMax= 8.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 1.86D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.691D-05-0.809D-03 0.609D-03 0.812D-02 0.404D-02-0.550D-01 + Coeff-Com: -0.103D+00 0.485D-01 0.110D+01 + Coeff: 0.691D-05-0.809D-03 0.609D-03 0.812D-02 0.404D-02-0.550D-01 + Coeff: -0.103D+00 0.485D-01 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.28D-08 MaxDP=5.17D-07 DE=-4.33D-11 OVMax= 2.64D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.09D-09 CP: 1.00D+00 1.21D+00 1.07D+00 1.33D+00 1.36D+00 + CP: 1.40D+00 1.40D+00 1.51D+00 1.37D+00 + E= -210.347482190399 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 1.85D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.347482190399 IErMin=10 ErrMin= 1.85D-08 + ErrMax= 1.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-13 BMatP= 1.55D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.383D-04-0.832D-03-0.155D-03 0.393D-02 0.859D-02-0.757D-02 + Coeff-Com: -0.504D-01-0.755D-01 0.204D+00 0.918D+00 + Coeff: 0.383D-04-0.832D-03-0.155D-03 0.393D-02 0.859D-02-0.757D-02 + Coeff: -0.504D-01-0.755D-01 0.204D+00 0.918D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.64D-09 MaxDP=1.43D-07 DE=-5.06D-12 OVMax= 6.65D-07 + + SCF Done: E(RwB97XD) = -210.347482190 A.U. after 10 cycles + NFock= 10 Conv=0.36D-08 -V/T= 2.0033 + KE= 2.096507787601D+02 PE=-7.464020805995D+02 EE= 1.992343311816D+02 + Leave Link 502 at Thu Aug 8 21:42:37 2024, MaxMem= 939524096 cpu: 464.4 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19262652D+02 + + Leave Link 801 at Thu Aug 8 21:42:37 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 21:42:37 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 21:42:37 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 21:43:29 2024, MaxMem= 939524096 cpu: 519.3 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.72D-02 8.80D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.59D-02 6.33D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.74D-04 6.17D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.07D-05 6.69D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.22D-08 5.57D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.79D-10 2.83D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.08D-12 2.26D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.91D-14 1.99D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.73D-16 2.87D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.89D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 21:46:55 2024, MaxMem= 939524096 cpu: 2023.6 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 21:46:55 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 21:46:55 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 21:49:11 2024, MaxMem= 939524096 cpu: 1355.5 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.38092508D-01 1.24959635D-02-4.53162848D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.014479696 0.000845197 0.000852571 + 2 1 0.001408297 0.000150710 0.000108417 + 3 1 0.000281886 -0.000195926 0.000042242 + 4 7 0.019640067 0.001047729 -0.000656480 + 5 1 0.000773557 -0.000146165 -0.000144206 + 6 1 -0.001646336 0.000068383 0.001003425 + 7 6 -0.016912623 -0.000306160 0.000620474 + 8 1 -0.000752348 -0.000002283 -0.000303906 + 9 1 -0.002533726 -0.000652534 -0.000711322 + 10 8 -0.013937920 -0.001482732 0.000190488 + 11 1 -0.000800551 0.000673781 -0.001001701 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.019640067 RMS 0.005768220 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.182608D+00 + 2 -0.125506D+00 0.892899D+00 + 3 -0.334574D-01 -0.209421D-01 0.636987D+00 + 4 -0.432128D-01 0.557130D-02 -0.212301D-02 0.296409D-01 + 5 0.471144D-02 -0.109311D+00 0.100903D+00 -0.919197D-02 0.132685D+00 + 6 -0.231193D-02 0.106889D+00 -0.271338D+00 0.449866D-02 -0.122986D+00 + 7 -0.552567D-01 0.209074D-01 0.347650D-01 0.750514D-02 0.395516D-03 + 8 0.198106D-01 -0.113887D+00 -0.957244D-01 -0.143482D-02 0.875982D-02 + 9 0.341878D-01 -0.100167D+00 -0.251948D+00 0.446095D-02 -0.131313D-01 + 10 -0.662431D-01 0.872624D-01 0.943366D-02 -0.695476D-02 0.141075D-02 + 11 0.993558D-01 -0.638549D+00 -0.313517D-01 0.132090D-02 -0.273343D-01 + 12 0.846682D-03 0.294434D-01 -0.114935D+00 -0.482108D-02 0.333160D-01 + 13 0.306226D-02 0.600960D-02 -0.588893D-02 0.169997D-01 0.354729D-02 + 14 0.172300D-02 -0.297635D-01 0.480393D-01 0.351913D-02 -0.488555D-02 + 15 0.272896D-02 -0.137207D-01 -0.508321D-02 0.171336D-03 0.194055D-02 + 16 0.956143D-03 0.146979D-01 -0.437257D-03 -0.594535D-03 -0.511837D-03 + 17 0.250096D-02 0.658374D-03 -0.101820D-02 -0.645649D-03 -0.187800D-03 + 18 0.284394D-04 0.121241D-03 0.133054D-03 -0.144352D-03 0.189293D-03 + 19 -0.664201D-02 -0.392954D-02 0.646146D-03 -0.138607D-03 0.584414D-04 + 20 -0.585930D-02 -0.132828D-01 -0.711598D-03 0.239564D-02 0.491275D-04 + 21 -0.102431D-02 -0.438308D-02 0.798701D-03 0.415033D-04 0.153330D-03 + 22 0.807373D-03 0.153319D-02 -0.773454D-04 -0.544470D-03 -0.123564D-03 + 23 -0.801178D-04 0.248026D-03 0.300724D-03 -0.155472D-03 0.743461D-05 + 24 0.538245D-05 -0.182668D-03 -0.366612D-04 0.715510D-04 -0.900966D-04 + 25 0.725716D-03 0.152676D-02 0.462981D-03 -0.264304D-03 0.332174D-04 + 26 -0.206782D-03 0.275059D-03 -0.308308D-03 -0.652405D-04 0.967258D-05 + 27 0.221682D-03 0.123712D-02 0.831864D-04 -0.148270D-03 -0.258763D-04 + 28 -0.201121D-01 -0.196684D-01 -0.222394D-02 0.202029D-02 0.148555D-03 + 29 0.108660D-01 0.697592D-02 0.857564D-03 -0.223801D-02 0.673861D-04 + 30 0.175487D-02 0.184614D-02 -0.295259D-02 -0.635287D-03 -0.433629D-03 + 31 0.330741D-02 0.115957D-01 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-0.711878D-03 -0.724540D-03 0.426919D-03 -0.101301D-03 -0.473141D-03 + 26 0.216894D-03 -0.127036D-03 0.382653D-03 -0.100178D-03 -0.241653D-03 + 27 -0.816020D-03 -0.668610D-04 -0.265045D-03 -0.978420D-04 -0.741681D-04 + 28 0.829097D-02 0.304643D-03 -0.475091D-03 0.524766D-03 -0.153586D-03 + 29 -0.949057D-02 -0.186978D-02 0.568735D-03 -0.970854D-03 -0.105033D-02 + 30 -0.230038D-02 0.243750D-02 -0.407845D-03 -0.573687D-03 -0.218807D-03 + 31 -0.175718D-01 -0.119192D-02 0.508766D-03 -0.596725D-03 -0.398819D-03 + 32 -0.118495D-02 0.130932D-03 -0.103458D-03 -0.545214D-03 0.324137D-03 + 33 0.531128D-03 -0.259461D-02 -0.260635D-03 0.567453D-03 -0.969359D-04 + 16 17 18 19 20 + 16 0.264406D+00 + 17 0.119448D+00 0.134594D+00 + 18 0.411261D-01 0.275912D-01 0.572341D-01 + 19 -0.235687D+00 -0.104944D+00 -0.430589D-01 0.607849D+00 + 20 -0.111603D+00 -0.113941D+00 -0.243524D-01 0.918469D-02 0.492877D+00 + 21 -0.411682D-01 -0.219493D-01 -0.583345D-01 0.446864D-02 -0.591848D-02 + 22 -0.884685D-02 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-0.771469D-01 0.246469D+00 + 25 0.124620D+00 0.968502D-02 -0.204024D-02 -0.125167D-01 0.153299D+00 + 26 -0.158297D-01 -0.677399D-02 0.273769D-02 0.630507D-02 -0.266451D-01 + 27 -0.212374D+00 0.176602D-01 -0.876505D-03 -0.208166D-01 -0.138709D+00 + 28 0.373259D-02 -0.438879D-04 0.227778D-01 0.212736D-02 -0.154457D-02 + 29 -0.164087D-01 0.640625D-02 -0.314403D-01 0.210806D-02 0.558479D-02 + 30 -0.576898D-01 -0.240397D-02 0.230970D-01 0.137535D-01 0.202412D-02 + 31 0.449317D-02 -0.151934D-02 -0.153846D-02 0.158628D-02 -0.164413D-02 + 32 -0.284627D-02 0.134555D-02 -0.380065D-02 -0.766731D-03 0.117947D-02 + 33 -0.633564D-02 -0.119125D-02 0.343858D-02 -0.525001D-03 0.158110D-02 + 26 27 28 29 30 + 26 0.656811D-01 + 27 0.283297D-01 0.223161D+00 + 28 0.305012D-01 0.232544D-02 0.622785D+00 + 29 -0.224266D-01 -0.869800D-02 -0.125152D+00 0.386910D+00 + 30 -0.264898D-01 0.586605D-02 -0.269465D-01 0.368814D-01 0.277044D-01 + 31 -0.911601D-03 -0.297966D-02 -0.509245D+00 0.998921D-01 0.251257D-01 + 32 -0.454580D-02 0.576067D-03 0.612198D-01 -0.511833D-01 -0.778047D-02 + 33 -0.467537D-02 -0.124669D-02 0.214995D-01 -0.910674D-02 0.102200D-01 + 31 32 33 + 31 0.526778D+00 + 32 -0.102466D+00 0.700470D-01 + 33 -0.247805D-01 0.106388D-01 -0.516483D-02 + Leave Link 716 at Thu Aug 8 21:49:11 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 31 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000004933 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000019 at pt 14 + Maximum DWI gradient std dev = 0.000300191 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.347482 + Old End Point Energy = -210.347482 + Corrected End Point Energy = -210.347482 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077119 + New End-Old End Dist. = 0.000028 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 31 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.488885 -0.468682 0.042339 + 2 1 1.513283 -1.018028 0.981996 + 3 1 1.660323 -1.039799 -0.873774 + 4 7 1.290330 0.779371 0.072306 + 5 1 1.297199 1.178785 -0.865434 + 6 1 -0.497957 1.129623 0.248652 + 7 6 -1.402629 0.564221 0.045512 + 8 1 -1.873191 0.964164 -0.856007 + 9 1 -2.061954 0.734903 0.897968 + 10 8 -1.181183 -0.813739 -0.091207 + 11 1 -0.246807 -1.001435 -0.136563 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 2.37736 + # OF POINTS ALONG THE PATH = 31 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 32 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 21:49:11 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.493860 -0.468395 0.042633 + 2 1 0 1.519127 -1.017395 0.982449 + 3 1 0 1.661640 -1.040587 -0.873590 + 4 7 0 1.296097 0.779678 0.072108 + 5 1 0 1.300403 1.178211 -0.866026 + 6 1 0 -0.504651 1.129811 0.252817 + 7 6 0 -1.408438 0.564094 0.045720 + 8 1 0 -1.876162 0.964231 -0.857274 + 9 1 0 -2.072318 0.732275 0.895060 + 10 8 0 -1.184792 -0.814111 -0.091143 + 11 1 0 -0.250072 -0.998604 -0.140832 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088712 0.000000 + 3 H 1.093169 1.861647 0.000000 + 4 N 1.263988 2.026804 2.083586 0.000000 + 5 H 1.890608 2.878435 2.248024 1.019286 0.000000 + 6 H 2.567583 3.039495 3.266839 1.843351 2.124235 + 7 C 3.080483 3.456762 3.584063 2.713242 2.923395 + 8 H 3.770849 4.340439 4.066399 3.310746 3.183776 + 9 H 3.858220 3.995930 4.495954 3.467811 3.830865 + 10 O 2.704180 2.916351 2.960690 2.953240 3.278107 + 11 H 1.831961 2.095753 2.047765 2.366067 2.769188 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.086166 0.000000 + 8 H 1.772220 1.092828 0.000000 + 9 H 1.740141 1.091054 1.778470 0.000000 + 10 O 2.087997 1.402925 2.056076 2.037550 0.000000 + 11 H 2.179431 1.954134 2.647674 2.718380 0.954048 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7571590 4.3417808 3.4974194 + Leave Link 202 at Thu Aug 8 21:49:11 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 126.9918181625 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039200621 Hartrees. + Nuclear repulsion after empirical dispersion term = 126.9878981004 Hartrees. + Leave Link 301 at Thu Aug 8 21:49:12 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.21D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 21:49:12 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 21:49:12 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000356 -0.000009 -0.000119 + Rot= 1.000000 -0.000065 0.000052 -0.000062 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.423766883591 + Leave Link 401 at Thu Aug 8 21:49:14 2024, MaxMem= 939524096 cpu: 16.5 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.348210893509 + DIIS: error= 2.38D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.348210893509 IErMin= 1 ErrMin= 2.38D-04 + ErrMax= 2.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 2.20D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.587 Goal= None Shift= 0.000 + RMSDP=2.38D-05 MaxDP=6.44D-04 OVMax= 1.76D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.38D-05 CP: 1.00D+00 + E= -210.348231015149 Delta-E= -0.000020121640 Rises=F Damp=F + DIIS: error= 3.35D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.348231015149 IErMin= 2 ErrMin= 3.35D-05 + ErrMax= 3.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-07 BMatP= 2.20D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.434D-01 0.104D+01 + Coeff: -0.434D-01 0.104D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.64D-06 MaxDP=2.69D-04 DE=-2.01D-05 OVMax= 4.97D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.23D-06 CP: 1.00D+00 1.16D+00 + E= -210.348232132163 Delta-E= -0.000001117014 Rises=F Damp=F + DIIS: error= 2.66D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.348232132163 IErMin= 3 ErrMin= 2.66D-05 + ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-07 BMatP= 8.30D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.482D-01 0.471D+00 0.577D+00 + Coeff: -0.482D-01 0.471D+00 0.577D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.73D-06 MaxDP=1.33D-04 DE=-1.12D-06 OVMax= 2.44D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.48D-06 CP: 1.00D+00 1.19D+00 8.69D-01 + E= -210.348232539145 Delta-E= -0.000000406983 Rises=F Damp=F + DIIS: error= 8.42D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.348232539145 IErMin= 4 ErrMin= 8.42D-06 + ErrMax= 8.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-08 BMatP= 5.30D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.309D-02-0.619D-01 0.142D+00 0.923D+00 + Coeff: -0.309D-02-0.619D-01 0.142D+00 0.923D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.50D-07 MaxDP=2.88D-05 DE=-4.07D-07 OVMax= 1.23D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.21D-07 CP: 1.00D+00 1.20D+00 1.02D+00 1.17D+00 + E= -210.348232594009 Delta-E= -0.000000054864 Rises=F Damp=F + DIIS: error= 3.39D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.348232594009 IErMin= 5 ErrMin= 3.39D-06 + ErrMax= 3.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 3.40D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.382D-02-0.681D-01-0.130D-01 0.274D+00 0.803D+00 + Coeff: 0.382D-02-0.681D-01-0.130D-01 0.274D+00 0.803D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.14D-07 MaxDP=1.13D-05 DE=-5.49D-08 OVMax= 5.14D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.84D-07 CP: 1.00D+00 1.21D+00 1.06D+00 1.29D+00 1.13D+00 + E= -210.348232600399 Delta-E= -0.000000006389 Rises=F Damp=F + DIIS: error= 1.37D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.348232600399 IErMin= 6 ErrMin= 1.37D-06 + ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-10 BMatP= 3.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.156D-02-0.168D-01-0.170D-01-0.199D-02 0.241D+00 0.794D+00 + Coeff: 0.156D-02-0.168D-01-0.170D-01-0.199D-02 0.241D+00 0.794D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=3.44D-06 DE=-6.39D-09 OVMax= 1.53D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.19D-08 CP: 1.00D+00 1.21D+00 1.06D+00 1.32D+00 1.28D+00 + CP: 1.14D+00 + E= -210.348232601274 Delta-E= -0.000000000876 Rises=F Damp=F + DIIS: error= 5.08D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.348232601274 IErMin= 7 ErrMin= 5.08D-07 + ErrMax= 5.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 4.28D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.838D-04 0.581D-02-0.340D-02-0.502D-01-0.582D-01 0.339D+00 + Coeff-Com: 0.767D+00 + Coeff: -0.838D-04 0.581D-02-0.340D-02-0.502D-01-0.582D-01 0.339D+00 + Coeff: 0.767D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.09D-08 MaxDP=2.05D-06 DE=-8.76D-10 OVMax= 9.55D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.35D-08 CP: 1.00D+00 1.21D+00 1.07D+00 1.33D+00 1.34D+00 + CP: 1.33D+00 1.10D+00 + E= -210.348232601501 Delta-E= -0.000000000227 Rises=F Damp=F + DIIS: error= 2.00D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.348232601501 IErMin= 8 ErrMin= 2.00D-07 + ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 1.18D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.338D-03 0.574D-02 0.214D-02-0.196D-01-0.735D-01-0.220D-01 + Coeff-Com: 0.300D+00 0.808D+00 + Coeff: -0.338D-03 0.574D-02 0.214D-02-0.196D-01-0.735D-01-0.220D-01 + Coeff: 0.300D+00 0.808D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.84D-08 MaxDP=1.21D-06 DE=-2.27D-10 OVMax= 5.71D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.40D-08 CP: 1.00D+00 1.21D+00 1.07D+00 1.33D+00 1.36D+00 + CP: 1.39D+00 1.33D+00 1.25D+00 + E= -210.348232601552 Delta-E= -0.000000000051 Rises=F Damp=F + DIIS: error= 7.97D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.348232601552 IErMin= 9 ErrMin= 7.97D-08 + ErrMax= 7.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 1.88D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.857D-05-0.827D-03 0.617D-03 0.837D-02 0.435D-02-0.579D-01 + Coeff-Com: -0.103D+00 0.523D-01 0.110D+01 + Coeff: 0.857D-05-0.827D-03 0.617D-03 0.837D-02 0.435D-02-0.579D-01 + Coeff: -0.103D+00 0.523D-01 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.27D-08 MaxDP=5.15D-07 DE=-5.07D-11 OVMax= 2.64D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.02D-09 CP: 1.00D+00 1.21D+00 1.07D+00 1.33D+00 1.37D+00 + CP: 1.41D+00 1.41D+00 1.50D+00 1.37D+00 + E= -210.348232601555 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.78D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.348232601555 IErMin=10 ErrMin= 1.78D-08 + ErrMax= 1.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-13 BMatP= 1.54D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.379D-04-0.810D-03-0.148D-03 0.390D-02 0.841D-02-0.818D-02 + Coeff-Com: -0.501D-01-0.711D-01 0.203D+00 0.915D+00 + Coeff: 0.379D-04-0.810D-03-0.148D-03 0.390D-02 0.841D-02-0.818D-02 + Coeff: -0.501D-01-0.711D-01 0.203D+00 0.915D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.56D-09 MaxDP=1.37D-07 DE=-3.30D-12 OVMax= 6.35D-07 + + SCF Done: E(RwB97XD) = -210.348232602 A.U. after 10 cycles + NFock= 10 Conv=0.36D-08 -V/T= 2.0034 + KE= 2.096458701838D+02 PE=-7.460360219090D+02 EE= 1.990540210232D+02 + Leave Link 502 at Thu Aug 8 21:50:04 2024, MaxMem= 939524096 cpu: 482.8 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19360620D+02 + + Leave Link 801 at Thu Aug 8 21:50:04 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 21:50:04 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 21:50:04 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 21:50:59 2024, MaxMem= 939524096 cpu: 548.6 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.71D-02 9.11D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.59D-02 6.44D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.81D-04 6.24D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.07D-05 6.71D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.27D-08 5.57D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.80D-10 2.85D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.07D-12 2.26D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.90D-14 1.97D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 7.12D-16 2.82D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.89D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 21:54:26 2024, MaxMem= 939524096 cpu: 2035.7 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 21:54:26 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 21:54:26 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 21:56:46 2024, MaxMem= 939524096 cpu: 1383.7 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.37151958D-01 1.14969333D-02-4.55554605D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.013992858 0.000793766 0.000824950 + 2 1 0.001399277 0.000154109 0.000108729 + 3 1 0.000347343 -0.000178819 0.000051142 + 4 7 0.018878096 0.001011612 -0.000665601 + 5 1 0.000765354 -0.000131201 -0.000135003 + 6 1 -0.001589369 0.000022828 0.000998574 + 7 6 -0.016336616 -0.000418675 0.000575572 + 8 1 -0.000675035 0.000031478 -0.000300681 + 9 1 -0.002436976 -0.000613211 -0.000697177 + 10 8 -0.013561444 -0.001359620 0.000287080 + 11 1 -0.000783488 0.000687735 -0.001047587 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.018878096 RMS 0.005570542 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.181979D+00 + 2 -0.124684D+00 0.893906D+00 + 3 -0.320877D-01 -0.210025D-01 0.637241D+00 + 4 -0.433401D-01 0.554262D-02 -0.235051D-02 0.295779D-01 + 5 0.476795D-02 -0.109286D+00 0.100874D+00 -0.928407D-02 0.132634D+00 + 6 -0.261278D-02 0.106839D+00 -0.271466D+00 0.476266D-02 -0.122938D+00 + 7 -0.551535D-01 0.205073D-01 0.339476D-01 0.756370D-02 0.382824D-03 + 8 0.194289D-01 -0.114061D+00 -0.958813D-01 -0.137528D-02 0.876389D-02 + 9 0.333857D-01 -0.100292D+00 -0.251857D+00 0.436838D-02 -0.131667D-01 + 10 -0.659822D-01 0.873532D-01 0.919737D-02 -0.707251D-02 0.144114D-02 + 11 0.988637D-01 -0.639542D+00 -0.311433D-01 0.138460D-02 -0.273015D-01 + 12 0.663161D-03 0.296061D-01 -0.114976D+00 -0.481994D-02 0.333373D-01 + 13 0.303982D-02 0.595630D-02 -0.592347D-02 0.170525D-01 0.352586D-02 + 14 0.183405D-02 -0.297656D-01 0.480722D-01 0.352277D-02 -0.488610D-02 + 15 0.270435D-02 -0.137302D-01 -0.512377D-02 0.151915D-03 0.193896D-02 + 16 0.877683D-03 0.141175D-01 -0.423590D-03 -0.523497D-03 -0.488561D-03 + 17 0.245109D-02 0.615664D-03 -0.996682D-03 -0.628785D-03 -0.182660D-03 + 18 0.145165D-04 0.111717D-03 0.137934D-03 -0.139949D-03 0.187653D-03 + 19 -0.643609D-02 -0.374865D-02 0.669038D-03 -0.136543D-03 0.610953D-04 + 20 -0.570557D-02 -0.127608D-01 -0.704284D-03 0.231467D-02 0.395604D-04 + 21 -0.100165D-02 -0.426642D-02 0.747677D-03 0.481011D-04 0.147849D-03 + 22 0.782826D-03 0.146602D-02 -0.709279D-04 -0.523811D-03 -0.120056D-03 + 23 -0.776006D-04 0.229013D-03 0.293726D-03 -0.152180D-03 0.671740D-05 + 24 0.631297D-05 -0.167627D-03 -0.357468D-04 0.667740D-04 -0.893442D-04 + 25 0.706563D-03 0.144561D-02 0.455353D-03 -0.255273D-03 0.340737D-04 + 26 -0.199886D-03 0.250340D-03 -0.303532D-03 -0.650828D-04 0.106471D-04 + 27 0.222178D-03 0.120796D-02 0.869139D-04 -0.145829D-03 -0.248143D-04 + 28 -0.195607D-01 -0.191074D-01 -0.218891D-02 0.195696D-02 0.135796D-03 + 29 0.104718D-01 0.660979D-02 0.810430D-03 -0.215971D-02 0.696005D-04 + 30 0.178184D-02 0.180675D-02 -0.290357D-02 -0.604790D-03 -0.418981D-03 + 31 0.308667D-02 0.111519D-01 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0.921235D-02 -0.242711D-01 -0.989674D-01 0.345245D-01 + 23 -0.438365D-02 0.759792D-02 -0.131738D-01 0.306898D-01 -0.695716D-01 + 24 -0.575716D-04 0.116441D-02 -0.373524D-02 -0.915452D-01 0.684921D-01 + 25 -0.161290D-01 0.198722D-02 0.236274D-01 -0.145979D+00 0.189541D-01 + 26 -0.813674D-02 0.348336D-02 0.128967D-01 0.118258D-01 -0.453443D-01 + 27 -0.460591D-02 0.120529D-02 0.562275D-02 0.125729D+00 -0.204461D-01 + 28 0.144978D-01 -0.235722D-01 -0.802620D-03 -0.100771D+00 0.451356D-01 + 29 -0.260302D-02 -0.336015D-01 -0.279948D-02 0.509857D-02 -0.244798D+00 + 30 0.104643D-02 -0.770332D-02 -0.121829D-02 -0.245844D-03 -0.171968D-01 + 31 -0.863831D-02 -0.443282D-02 -0.871851D-03 -0.211076D-02 0.161076D-01 + 32 0.216262D-02 0.258374D-02 -0.136512D-03 0.424008D-01 -0.150512D-01 + 33 0.436318D-03 0.183133D-03 0.184358D-02 0.478987D-02 -0.839941D-03 + 21 22 23 24 25 + 21 0.567098D+00 + 22 -0.907746D-01 0.996965D-01 + 23 0.644179D-01 -0.450596D-01 0.941313D-01 + 24 -0.235867D+00 0.101068D+00 -0.772895D-01 0.246992D+00 + 25 0.125066D+00 0.968958D-02 -0.200242D-02 -0.123903D-01 0.154881D+00 + 26 -0.154023D-01 -0.680262D-02 0.273030D-02 0.630058D-02 -0.264776D-01 + 27 -0.211367D+00 0.177872D-01 -0.838675D-03 -0.208288D-01 -0.139185D+00 + 28 0.398622D-02 -0.720352D-04 0.226209D-01 0.210270D-02 -0.167705D-02 + 29 -0.162272D-01 0.653185D-02 -0.314344D-01 0.210166D-02 0.567193D-02 + 30 -0.577121D-01 -0.245427D-02 0.231569D-01 0.137676D-01 0.206026D-02 + 31 0.440296D-02 -0.145371D-02 -0.149554D-02 0.155851D-02 -0.155012D-02 + 32 -0.310057D-02 0.133707D-02 -0.375035D-02 -0.744955D-03 0.118350D-02 + 33 -0.630136D-02 -0.119660D-02 0.340514D-02 -0.516699D-03 0.158082D-02 + 26 27 28 29 30 + 26 0.655103D-01 + 27 0.277929D-01 0.222082D+00 + 28 0.306619D-01 0.232130D-02 0.623575D+00 + 29 -0.222230D-01 -0.859840D-02 -0.124201D+00 0.385681D+00 + 30 -0.263885D-01 0.579657D-02 -0.296994D-01 0.369743D-01 0.281907D-01 + 31 -0.879883D-03 -0.296558D-02 -0.510584D+00 0.988038D-01 0.276611D-01 + 32 -0.459708D-02 0.573982D-03 0.595075D-01 -0.507119D-01 -0.790586D-02 + 33 -0.466965D-02 -0.123427D-02 0.239694D-01 -0.947743D-02 0.979922D-02 + 31 32 33 + 31 0.527670D+00 + 32 -0.100981D+00 0.694588D-01 + 33 -0.271427D-01 0.109913D-01 -0.473679D-02 + Leave Link 716 at Thu Aug 8 21:56:46 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 32 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000005134 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000022 at pt 19 + Maximum DWI gradient std dev = 0.000378888 at pt 48 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.348233 + Old End Point Energy = -210.348233 + Corrected End Point Energy = -210.348233 + Predictor End-Start Dist. = 0.077121 + Old End-Start Dist. = 0.077121 + New End-Start Dist. = 0.077120 + New End-Old End Dist. = 0.000035 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 32 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.493860 -0.468395 0.042633 + 2 1 1.519128 -1.017394 0.982449 + 3 1 1.661639 -1.040584 -0.873588 + 4 7 1.296097 0.779679 0.072109 + 5 1 1.300403 1.178212 -0.866023 + 6 1 -0.504662 1.129811 0.252818 + 7 6 -1.408438 0.564093 0.045720 + 8 1 -1.876161 0.964230 -0.857272 + 9 1 -2.072311 0.732273 0.895056 + 10 8 -1.184791 -0.814112 -0.091144 + 11 1 -0.250077 -0.998603 -0.140829 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 2.45448 + # OF POINTS ALONG THE PATH = 32 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 33 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 21:56:46 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.498832 -0.468115 0.042927 + 2 1 0 1.525105 -1.016730 0.982916 + 3 1 0 1.663252 -1.041329 -0.873363 + 4 7 0 1.301827 0.779984 0.071902 + 5 1 0 1.303672 1.177677 -0.866597 + 6 1 0 -0.511349 1.129852 0.257110 + 7 6 0 -1.414238 0.563926 0.045919 + 8 1 0 -1.878920 0.964429 -0.858568 + 9 1 0 -2.082627 0.729710 0.892104 + 10 8 0 -1.188418 -0.814465 -0.091052 + 11 1 0 -0.253374 -0.995640 -0.145445 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088691 0.000000 + 3 H 1.093250 1.861575 0.000000 + 4 N 1.263884 2.026816 2.083587 0.000000 + 5 H 1.890491 2.878394 2.247962 1.019286 0.000000 + 6 H 2.576859 3.046597 3.274276 1.855887 2.135253 + 7 C 3.090484 3.466435 3.590664 2.724768 2.931963 + 8 H 3.778106 4.347808 4.070659 3.319178 3.189738 + 9 H 3.870754 4.009243 4.503894 3.482784 3.841968 + 10 O 2.712788 2.925325 2.965720 2.961442 3.283384 + 11 H 1.839563 2.106331 2.050709 2.370386 2.769072 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.086315 0.000000 + 8 H 1.772667 1.092899 0.000000 + 9 H 1.741334 1.090989 1.778044 0.000000 + 10 O 2.088062 1.403466 2.056778 2.037322 0.000000 + 11 H 2.178604 1.953579 2.644393 2.720203 0.953986 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7573536 4.3114172 3.4777852 + Leave Link 202 at Thu Aug 8 21:56:46 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 126.8123023429 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039247486 Hartrees. + Nuclear repulsion after empirical dispersion term = 126.8083775944 Hartrees. + Leave Link 301 at Thu Aug 8 21:56:46 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.21D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 21:56:46 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 21:56:46 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000336 -0.000001 -0.000126 + Rot= 1.000000 -0.000071 0.000054 -0.000062 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.424756834041 + Leave Link 401 at Thu Aug 8 21:56:48 2024, MaxMem= 939524096 cpu: 16.0 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.348936909043 + DIIS: error= 2.50D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.348936909043 IErMin= 1 ErrMin= 2.50D-04 + ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-05 BMatP= 2.22D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.50D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.586 Goal= None Shift= 0.000 + RMSDP=2.41D-05 MaxDP=6.70D-04 OVMax= 1.73D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.41D-05 CP: 1.00D+00 + E= -210.348957161573 Delta-E= -0.000020252530 Rises=F Damp=F + DIIS: error= 3.28D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.348957161573 IErMin= 2 ErrMin= 3.28D-05 + ErrMax= 3.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-07 BMatP= 2.22D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.447D-01 0.104D+01 + Coeff: -0.447D-01 0.104D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.66D-06 MaxDP=2.71D-04 DE=-2.03D-05 OVMax= 4.95D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.22D-06 CP: 1.00D+00 1.16D+00 + E= -210.348958260219 Delta-E= -0.000001098646 Rises=F Damp=F + DIIS: error= 2.67D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.348958260219 IErMin= 3 ErrMin= 2.67D-05 + ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-07 BMatP= 8.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.487D-01 0.473D+00 0.576D+00 + Coeff: -0.487D-01 0.473D+00 0.576D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.73D-06 MaxDP=1.34D-04 DE=-1.10D-06 OVMax= 2.39D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.47D-06 CP: 1.00D+00 1.19D+00 8.67D-01 + E= -210.348958667289 Delta-E= -0.000000407071 Rises=F Damp=F + DIIS: error= 8.32D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.348958667289 IErMin= 4 ErrMin= 8.32D-06 + ErrMax= 8.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 5.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.288D-02-0.613D-01 0.139D+00 0.925D+00 + Coeff: -0.288D-02-0.613D-01 0.139D+00 0.925D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.44D-07 MaxDP=2.77D-05 DE=-4.07D-07 OVMax= 1.21D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.17D-07 CP: 1.00D+00 1.20D+00 1.01D+00 1.17D+00 + E= -210.348958720388 Delta-E= -0.000000053098 Rises=F Damp=F + DIIS: error= 3.30D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.348958720388 IErMin= 5 ErrMin= 3.30D-06 + ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-09 BMatP= 3.32D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.383D-02-0.672D-01-0.125D-01 0.275D+00 0.801D+00 + Coeff: 0.383D-02-0.672D-01-0.125D-01 0.275D+00 0.801D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.10D-07 MaxDP=1.13D-05 DE=-5.31D-08 OVMax= 4.89D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.83D-07 CP: 1.00D+00 1.21D+00 1.05D+00 1.29D+00 1.14D+00 + E= -210.348958726549 Delta-E= -0.000000006162 Rises=F Damp=F + DIIS: error= 1.35D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.348958726549 IErMin= 6 ErrMin= 1.35D-06 + ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-10 BMatP= 3.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.151D-02-0.159D-01-0.167D-01-0.517D-02 0.232D+00 0.804D+00 + Coeff: 0.151D-02-0.159D-01-0.167D-01-0.517D-02 0.232D+00 0.804D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=3.81D-06 DE=-6.16D-09 OVMax= 1.56D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.07D-08 CP: 1.00D+00 1.21D+00 1.06D+00 1.32D+00 1.29D+00 + CP: 1.15D+00 + E= -210.348958727409 Delta-E= -0.000000000859 Rises=F Damp=F + DIIS: error= 5.07D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.348958727409 IErMin= 7 ErrMin= 5.07D-07 + ErrMax= 5.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 4.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.950D-04 0.582D-02-0.342D-02-0.507D-01-0.592D-01 0.342D+00 + Coeff-Com: 0.766D+00 + Coeff: -0.950D-04 0.582D-02-0.342D-02-0.507D-01-0.592D-01 0.342D+00 + Coeff: 0.766D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.01D-08 MaxDP=2.01D-06 DE=-8.59D-10 OVMax= 9.56D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.30D-08 CP: 1.00D+00 1.21D+00 1.06D+00 1.33D+00 1.35D+00 + CP: 1.33D+00 1.10D+00 + E= -210.348958727625 Delta-E= -0.000000000216 Rises=F Damp=F + DIIS: error= 1.99D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.348958727625 IErMin= 8 ErrMin= 1.99D-07 + ErrMax= 1.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 1.13D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.338D-03 0.568D-02 0.210D-02-0.196D-01-0.732D-01-0.217D-01 + Coeff-Com: 0.306D+00 0.801D+00 + Coeff: -0.338D-03 0.568D-02 0.210D-02-0.196D-01-0.732D-01-0.217D-01 + Coeff: 0.306D+00 0.801D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.79D-08 MaxDP=1.18D-06 DE=-2.16D-10 OVMax= 5.66D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.38D-08 CP: 1.00D+00 1.21D+00 1.06D+00 1.33D+00 1.37D+00 + CP: 1.40D+00 1.33D+00 1.24D+00 + E= -210.348958727670 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 7.94D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.348958727670 IErMin= 9 ErrMin= 7.94D-08 + ErrMax= 7.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 1.89D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.912D-05-0.821D-03 0.637D-03 0.848D-02 0.442D-02-0.595D-01 + Coeff-Com: -0.104D+00 0.538D-01 0.110D+01 + Coeff: 0.912D-05-0.821D-03 0.637D-03 0.848D-02 0.442D-02-0.595D-01 + Coeff: -0.104D+00 0.538D-01 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.27D-08 MaxDP=5.11D-07 DE=-4.53D-11 OVMax= 2.64D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.96D-09 CP: 1.00D+00 1.21D+00 1.06D+00 1.33D+00 1.38D+00 + CP: 1.41D+00 1.41D+00 1.50D+00 1.37D+00 + E= -210.348958727674 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 1.71D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.348958727674 IErMin=10 ErrMin= 1.71D-08 + ErrMax= 1.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-13 BMatP= 1.51D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.374D-04-0.787D-03-0.138D-03 0.385D-02 0.824D-02-0.836D-02 + Coeff-Com: -0.498D-01-0.687D-01 0.200D+00 0.915D+00 + Coeff: 0.374D-04-0.787D-03-0.138D-03 0.385D-02 0.824D-02-0.836D-02 + Coeff: -0.498D-01-0.687D-01 0.200D+00 0.915D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.52D-09 MaxDP=1.34D-07 DE=-3.92D-12 OVMax= 6.16D-07 + + SCF Done: E(RwB97XD) = -210.348958728 A.U. after 10 cycles + NFock= 10 Conv=0.35D-08 -V/T= 2.0034 + KE= 2.096411717213D+02 PE=-7.456741955516D+02 EE= 1.988756875082D+02 + Leave Link 502 at Thu Aug 8 21:57:37 2024, MaxMem= 939524096 cpu: 474.0 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19423165D+02 + + Leave Link 801 at Thu Aug 8 21:57:37 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 21:57:37 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 21:57:37 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 21:58:30 2024, MaxMem= 939524096 cpu: 521.1 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.70D-02 9.36D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.59D-02 6.53D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.87D-04 6.31D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.08D-05 6.74D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.31D-08 5.56D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.80D-10 2.86D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.05D-12 2.26D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.92D-14 2.03D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.87D-16 2.79D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.89D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 22:01:49 2024, MaxMem= 939524096 cpu: 1957.1 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 22:01:49 2024, MaxMem= 939524096 cpu: 2.5 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 22:01:49 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 22:04:05 2024, MaxMem= 939524096 cpu: 1353.9 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.36214203D-01 1.05989037D-02-4.58090418D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.013542985 0.000752010 0.000800612 + 2 1 0.001379420 0.000155178 0.000107908 + 3 1 0.000399485 -0.000164320 0.000058173 + 4 7 0.018151360 0.000970268 -0.000672248 + 5 1 0.000754489 -0.000118629 -0.000126997 + 6 1 -0.001537746 -0.000005222 0.000995500 + 7 6 -0.015779822 -0.000502384 0.000534286 + 8 1 -0.000606730 0.000058193 -0.000297066 + 9 1 -0.002350066 -0.000581601 -0.000686465 + 10 8 -0.013181350 -0.001254668 0.000381978 + 11 1 -0.000772026 0.000691175 -0.001095682 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.018151360 RMS 0.005381345 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.181277D+00 + 2 -0.123979D+00 0.894828D+00 + 3 -0.307723D-01 -0.210863D-01 0.637486D+00 + 4 -0.434656D-01 0.553950D-02 -0.260650D-02 0.295207D-01 + 5 0.484406D-02 -0.109253D+00 0.100842D+00 -0.939670D-02 0.132575D+00 + 6 -0.293280D-02 0.106789D+00 -0.271603D+00 0.505129D-02 -0.122888D+00 + 7 -0.550683D-01 0.201486D-01 0.331945D-01 0.762066D-02 0.369245D-03 + 8 0.190802D-01 -0.114222D+00 -0.960232D-01 -0.131856D-02 0.876707D-02 + 9 0.326381D-01 -0.100403D+00 -0.251751D+00 0.428225D-02 -0.132016D-01 + 10 -0.658050D-01 0.874300D-01 0.895848D-02 -0.716213D-02 0.147606D-02 + 11 0.983941D-01 -0.640476D+00 -0.309273D-01 0.144298D-02 -0.272700D-01 + 12 0.480525D-03 0.297748D-01 -0.115015D+00 -0.482103D-02 0.333575D-01 + 13 0.301755D-02 0.590557D-02 -0.595486D-02 0.171030D-01 0.350719D-02 + 14 0.194159D-02 -0.297652D-01 0.481029D-01 0.352533D-02 -0.488610D-02 + 15 0.267949D-02 -0.137409D-01 -0.516289D-02 0.133482D-03 0.193803D-02 + 16 0.865190D-03 0.135718D-01 -0.402980D-03 -0.481347D-03 -0.469668D-03 + 17 0.240261D-02 0.581822D-03 -0.968992D-03 -0.608905D-03 -0.177179D-03 + 18 0.618964D-05 0.104231D-03 0.143464D-03 -0.134498D-03 0.186547D-03 + 19 -0.627957D-02 -0.358235D-02 0.688059D-03 -0.131241D-03 0.642806D-04 + 20 -0.554425D-02 -0.122583D-01 -0.698217D-03 0.223819D-02 0.310698D-04 + 21 -0.983733D-03 -0.415423D-02 0.699096D-03 0.551147D-04 0.142745D-03 + 22 0.757144D-03 0.140262D-02 -0.646054D-04 -0.504318D-03 -0.116818D-03 + 23 -0.752835D-04 0.210845D-03 0.286779D-03 -0.149161D-03 0.595119D-05 + 24 0.728170D-05 -0.152865D-03 -0.349519D-04 0.620234D-04 -0.886493D-04 + 25 0.685882D-03 0.136950D-02 0.448347D-03 -0.247076D-03 0.347320D-04 + 26 -0.193140D-03 0.226810D-03 -0.298772D-03 -0.650910D-04 0.114990D-04 + 27 0.222438D-03 0.117948D-02 0.905925D-04 -0.143421D-03 -0.238015D-04 + 28 -0.190555D-01 -0.185710D-01 -0.216264D-02 0.189554D-02 0.124309D-03 + 29 0.100824D-01 0.625319D-02 0.764107D-03 -0.208464D-02 0.713843D-04 + 30 0.180550D-02 0.177043D-02 -0.285295D-02 -0.575256D-03 -0.404439D-03 + 31 0.307098D-02 0.107649D-01 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-0.613320D-03 -0.688938D-03 0.428796D-03 -0.951328D-04 -0.450292D-03 + 26 0.249539D-03 -0.118927D-03 0.385581D-03 -0.101088D-03 -0.234422D-03 + 27 -0.767770D-03 -0.807978D-04 -0.244605D-03 -0.973632D-04 -0.743323D-04 + 28 0.790744D-02 0.305336D-03 -0.470810D-03 0.519297D-03 -0.139282D-03 + 29 -0.863024D-02 -0.174886D-02 0.604282D-03 -0.944577D-03 -0.100342D-02 + 30 -0.227856D-02 0.233107D-02 -0.390053D-03 -0.567253D-03 -0.212245D-03 + 31 -0.164026D-01 -0.118022D-02 0.575466D-03 -0.581332D-03 -0.363919D-03 + 32 -0.127666D-02 0.130433D-03 -0.143199D-03 -0.542044D-03 0.324816D-03 + 33 0.545730D-03 -0.252661D-02 -0.234346D-03 0.563824D-03 -0.800473D-04 + 16 17 18 19 20 + 16 0.262017D+00 + 17 0.119339D+00 0.134523D+00 + 18 0.432812D-01 0.286406D-01 0.582548D-01 + 19 -0.235745D+00 -0.104413D+00 -0.446273D-01 0.608021D+00 + 20 -0.111908D+00 -0.113940D+00 -0.252423D-01 0.100985D-01 0.491796D+00 + 21 -0.430325D-01 -0.229014D-01 -0.594919D-01 0.356803D-02 -0.593545D-02 + 22 -0.865082D-02 0.920413D-02 -0.242876D-01 -0.984099D-01 0.341714D-01 + 23 -0.436035D-02 0.761244D-02 -0.131999D-01 0.304488D-01 -0.696829D-01 + 24 -0.969194D-04 0.121376D-02 -0.383923D-02 -0.909613D-01 0.685956D-01 + 25 -0.161180D-01 0.197359D-02 0.234740D-01 -0.147480D+00 0.187117D-01 + 26 -0.818140D-02 0.346042D-02 0.128869D-01 0.115647D-01 -0.453036D-01 + 27 -0.472461D-02 0.122226D-02 0.576541D-02 0.126202D+00 -0.200756D-01 + 28 0.144242D-01 -0.235233D-01 -0.749791D-03 -0.100734D+00 0.454838D-01 + 29 -0.214114D-02 -0.336443D-01 -0.285364D-02 0.504296D-02 -0.244419D+00 + 30 0.111643D-02 -0.787022D-02 -0.117091D-02 -0.884984D-04 -0.171613D-01 + 31 -0.818717D-02 -0.449583D-02 -0.907273D-03 -0.214125D-02 0.154669D-01 + 32 0.208908D-02 0.255680D-02 -0.136456D-03 0.424929D-01 -0.149514D-01 + 33 0.475564D-03 0.218689D-03 0.182207D-02 0.478892D-02 -0.842939D-03 + 21 22 23 24 25 + 21 0.567183D+00 + 22 -0.902122D-01 0.990286D-01 + 23 0.645555D-01 -0.447574D-01 0.941857D-01 + 24 -0.236295D+00 0.100434D+00 -0.774620D-01 0.247514D+00 + 25 0.125490D+00 0.968996D-02 -0.196638D-02 -0.122612D-01 0.156476D+00 + 26 -0.149904D-01 -0.683469D-02 0.272307D-02 0.629749D-02 -0.263149D-01 + 27 -0.210349D+00 0.179155D-01 -0.802779D-03 -0.208346D-01 -0.139639D+00 + 28 0.424913D-02 -0.961072D-04 0.224564D-01 0.207618D-02 -0.181049D-02 + 29 -0.160383D-01 0.665230D-02 -0.314336D-01 0.209758D-02 0.575052D-02 + 30 -0.577477D-01 -0.250222D-02 0.232215D-01 0.137842D-01 0.209291D-02 + 31 0.432591D-02 -0.138697D-02 -0.145423D-02 0.153053D-02 -0.145217D-02 + 32 -0.337787D-02 0.132671D-02 -0.369688D-02 -0.721726D-03 0.118661D-02 + 33 -0.626325D-02 -0.120155D-02 0.336900D-02 -0.508083D-03 0.158007D-02 + 26 27 28 29 30 + 26 0.653517D-01 + 27 0.272739D-01 0.220986D+00 + 28 0.308253D-01 0.231731D-02 0.624232D+00 + 29 -0.220140D-01 -0.849667D-02 -0.123163D+00 0.384553D+00 + 30 -0.262884D-01 0.572605D-02 -0.326826D-01 0.370708D-01 0.287415D-01 + 31 -0.849990D-03 -0.295202D-02 -0.511697D+00 0.976711D-01 0.304239D-01 + 32 -0.465167D-02 0.571457D-03 0.577529D-01 -0.502127D-01 -0.802396D-02 + 33 -0.466237D-02 -0.122070D-02 0.266615D-01 -0.986100D-02 0.932048D-02 + 31 32 33 + 31 0.527898D+00 + 32 -0.994735D-01 0.688667D-01 + 33 -0.297764D-01 0.113572D-01 -0.424704D-02 + Leave Link 716 at Thu Aug 8 22:04:05 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 33 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000005509 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000020 at pt 34 + Maximum DWI gradient std dev = 0.000421441 at pt 47 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.348959 + Old End Point Energy = -210.348959 + Corrected End Point Energy = -210.348959 + Predictor End-Start Dist. = 0.077121 + Old End-Start Dist. = 0.077121 + New End-Start Dist. = 0.077120 + New End-Old End Dist. = 0.000036 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 33 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.498832 -0.468115 0.042927 + 2 1 1.525106 -1.016729 0.982916 + 3 1 1.663252 -1.041326 -0.873361 + 4 7 1.301827 0.779985 0.071902 + 5 1 1.303671 1.177679 -0.866594 + 6 1 -0.511360 1.129852 0.257110 + 7 6 -1.414238 0.563925 0.045919 + 8 1 -1.878919 0.964427 -0.858565 + 9 1 -2.082621 0.729708 0.892099 + 10 8 -1.188416 -0.814465 -0.091053 + 11 1 -0.253382 -0.995640 -0.145441 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 2.53160 + # OF POINTS ALONG THE PATH = 33 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 34 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 22:04:05 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.503805 -0.467841 0.043223 + 2 1 0 1.531172 -1.016042 0.983393 + 3 1 0 1.665124 -1.042035 -0.873099 + 4 7 0 1.307517 0.780287 0.071687 + 5 1 0 1.306996 1.177177 -0.867152 + 6 1 0 -0.518050 1.129792 0.261528 + 7 6 0 -1.420023 0.563727 0.046110 + 8 1 0 -1.881482 0.964738 -0.859888 + 9 1 0 -2.092907 0.727187 0.889092 + 10 8 0 -1.192058 -0.814803 -0.090932 + 11 1 0 -0.256729 -0.992588 -0.150429 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088667 0.000000 + 3 H 1.093329 1.861500 0.000000 + 4 N 1.263789 2.026827 2.083593 0.000000 + 5 H 1.890397 2.878365 2.247931 1.019285 0.000000 + 6 H 2.586114 3.053687 3.281838 1.868392 2.146382 + 7 C 3.100469 3.476164 3.597436 2.736243 2.940578 + 8 H 3.785243 4.355156 4.075013 3.327397 3.195555 + 9 H 3.883288 4.022647 4.512013 3.497694 3.853080 + 10 O 2.721407 2.934391 2.971011 2.969618 3.288734 + 11 H 1.847252 2.117236 2.053830 2.374718 2.768900 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.086457 0.000000 + 8 H 1.773066 1.092972 0.000000 + 9 H 1.742442 1.090922 1.777656 0.000000 + 10 O 2.088052 1.403956 2.057515 2.037083 0.000000 + 11 H 2.177726 1.952945 2.640887 2.722091 0.953932 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7578828 4.2813910 3.4583405 + Leave Link 202 at Thu Aug 8 22:04:05 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 126.6346613067 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039293710 Hartrees. + Nuclear repulsion after empirical dispersion term = 126.6307319357 Hartrees. + Leave Link 301 at Thu Aug 8 22:04:05 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.21D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 22:04:05 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 22:04:05 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000320 0.000005 -0.000133 + Rot= 1.000000 -0.000078 0.000056 -0.000062 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.425715239164 + Leave Link 401 at Thu Aug 8 22:04:07 2024, MaxMem= 939524096 cpu: 16.6 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.349639579678 + DIIS: error= 2.62D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.349639579678 IErMin= 1 ErrMin= 2.62D-04 + ErrMax= 2.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-05 BMatP= 2.26D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.585 Goal= None Shift= 0.000 + RMSDP=2.44D-05 MaxDP=6.99D-04 OVMax= 1.71D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.44D-05 CP: 1.00D+00 + E= -210.349660143528 Delta-E= -0.000020563850 Rises=F Damp=F + DIIS: error= 3.20D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.349660143528 IErMin= 2 ErrMin= 3.20D-05 + ErrMax= 3.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-07 BMatP= 2.26D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.463D-01 0.105D+01 + Coeff: -0.463D-01 0.105D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.70D-06 MaxDP=2.69D-04 DE=-2.06D-05 OVMax= 4.93D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.23D-06 CP: 1.00D+00 1.16D+00 + E= -210.349661232164 Delta-E= -0.000001088636 Rises=F Damp=F + DIIS: error= 2.82D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.349661232164 IErMin= 3 ErrMin= 2.82D-05 + ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-07 BMatP= 8.40D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.491D-01 0.475D+00 0.574D+00 + Coeff: -0.491D-01 0.475D+00 0.574D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.73D-06 MaxDP=1.34D-04 DE=-1.09D-06 OVMax= 2.34D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.47D-06 CP: 1.00D+00 1.19D+00 8.65D-01 + E= -210.349661640981 Delta-E= -0.000000408818 Rises=F Damp=F + DIIS: error= 8.31D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.349661640981 IErMin= 4 ErrMin= 8.31D-06 + ErrMax= 8.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 5.41D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.271D-02-0.605D-01 0.138D+00 0.925D+00 + Coeff: -0.271D-02-0.605D-01 0.138D+00 0.925D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.40D-07 MaxDP=2.72D-05 DE=-4.09D-07 OVMax= 1.18D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.15D-07 CP: 1.00D+00 1.20D+00 1.01D+00 1.17D+00 + E= -210.349661692719 Delta-E= -0.000000051737 Rises=F Damp=F + DIIS: error= 3.25D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.349661692719 IErMin= 5 ErrMin= 3.25D-06 + ErrMax= 3.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-09 BMatP= 3.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.381D-02-0.662D-01-0.113D-01 0.275D+00 0.798D+00 + Coeff: 0.381D-02-0.662D-01-0.113D-01 0.275D+00 0.798D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.07D-07 MaxDP=1.13D-05 DE=-5.17D-08 OVMax= 4.66D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.82D-07 CP: 1.00D+00 1.21D+00 1.05D+00 1.28D+00 1.14D+00 + E= -210.349661698673 Delta-E= -0.000000005954 Rises=F Damp=F + DIIS: error= 1.33D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.349661698673 IErMin= 6 ErrMin= 1.33D-06 + ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-10 BMatP= 3.16D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.149D-02-0.157D-01-0.165D-01-0.585D-02 0.231D+00 0.805D+00 + Coeff: 0.149D-02-0.157D-01-0.165D-01-0.585D-02 0.231D+00 0.805D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=4.20D-06 DE=-5.95D-09 OVMax= 1.56D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 5.98D-08 CP: 1.00D+00 1.21D+00 1.06D+00 1.31D+00 1.29D+00 + CP: 1.15D+00 + E= -210.349661699509 Delta-E= -0.000000000837 Rises=F Damp=F + DIIS: error= 5.07D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.349661699509 IErMin= 7 ErrMin= 5.07D-07 + ErrMax= 5.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 3.97D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.925D-04 0.562D-02-0.356D-02-0.506D-01-0.575D-01 0.341D+00 + Coeff-Com: 0.765D+00 + Coeff: -0.925D-04 0.562D-02-0.356D-02-0.506D-01-0.575D-01 0.341D+00 + Coeff: 0.765D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.94D-08 MaxDP=1.96D-06 DE=-8.37D-10 OVMax= 9.47D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.24D-08 CP: 1.00D+00 1.21D+00 1.06D+00 1.32D+00 1.35D+00 + CP: 1.33D+00 1.09D+00 + E= -210.349661699717 Delta-E= -0.000000000208 Rises=F Damp=F + DIIS: error= 1.98D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.349661699717 IErMin= 8 ErrMin= 1.98D-07 + ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 1.10D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.335D-03 0.557D-02 0.201D-02-0.194D-01-0.724D-01-0.222D-01 + Coeff-Com: 0.307D+00 0.800D+00 + Coeff: -0.335D-03 0.557D-02 0.201D-02-0.194D-01-0.724D-01-0.222D-01 + Coeff: 0.307D+00 0.800D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.76D-08 MaxDP=1.15D-06 DE=-2.08D-10 OVMax= 5.60D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.36D-08 CP: 1.00D+00 1.21D+00 1.06D+00 1.33D+00 1.38D+00 + CP: 1.40D+00 1.32D+00 1.24D+00 + E= -210.349661699761 Delta-E= -0.000000000044 Rises=F Damp=F + DIIS: error= 7.93D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.349661699761 IErMin= 9 ErrMin= 7.93D-08 + ErrMax= 7.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 1.85D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.858D-05-0.792D-03 0.664D-03 0.846D-02 0.424D-02-0.597D-01 + Coeff-Com: -0.104D+00 0.525D-01 0.110D+01 + Coeff: 0.858D-05-0.792D-03 0.664D-03 0.846D-02 0.424D-02-0.597D-01 + Coeff: -0.104D+00 0.525D-01 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.25D-08 MaxDP=5.07D-07 DE=-4.35D-11 OVMax= 2.64D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.88D-09 CP: 1.00D+00 1.21D+00 1.06D+00 1.33D+00 1.38D+00 + CP: 1.41D+00 1.41D+00 1.50D+00 1.38D+00 + E= -210.349661699766 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 1.64D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.349661699766 IErMin=10 ErrMin= 1.64D-08 + ErrMax= 1.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-13 BMatP= 1.47D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.367D-04-0.761D-03-0.125D-03 0.376D-02 0.805D-02-0.808D-02 + Coeff-Com: -0.492D-01-0.684D-01 0.196D+00 0.919D+00 + Coeff: 0.367D-04-0.761D-03-0.125D-03 0.376D-02 0.805D-02-0.808D-02 + Coeff: -0.492D-01-0.684D-01 0.196D+00 0.919D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.50D-09 MaxDP=1.41D-07 DE=-5.23D-12 OVMax= 6.08D-07 + + SCF Done: E(RwB97XD) = -210.349661700 A.U. after 10 cycles + NFock= 10 Conv=0.35D-08 -V/T= 2.0034 + KE= 2.096366510206D+02 PE=-7.453162214231D+02 EE= 1.986991767670D+02 + Leave Link 502 at Thu Aug 8 22:04:56 2024, MaxMem= 939524096 cpu: 458.7 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19452071D+02 + + Leave Link 801 at Thu Aug 8 22:04:56 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 22:04:56 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 22:04:56 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 22:05:48 2024, MaxMem= 939524096 cpu: 514.4 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.69D-02 9.56D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.59D-02 6.60D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.92D-04 6.37D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.09D-05 6.75D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.35D-08 5.56D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.80D-10 2.86D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.03D-12 2.26D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.89D-14 2.09D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.73D-16 3.15D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 22:09:12 2024, MaxMem= 939524096 cpu: 2015.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 22:09:13 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 22:09:13 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 22:11:26 2024, MaxMem= 939524096 cpu: 1330.5 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.35287421D-01 9.76251326D-03-4.60784656D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.013124224 0.000717252 0.000779406 + 2 1 0.001351213 0.000154395 0.000106269 + 3 1 0.000441493 -0.000151811 0.000063812 + 4 7 0.017446013 0.000928434 -0.000675734 + 5 1 0.000742568 -0.000108208 -0.000120047 + 6 1 -0.001480273 -0.000024300 0.000991323 + 7 6 -0.015239012 -0.000558864 0.000497161 + 8 1 -0.000546178 0.000078901 -0.000293245 + 9 1 -0.002271279 -0.000556295 -0.000678542 + 10 8 -0.012803437 -0.001164099 0.000476007 + 11 1 -0.000765332 0.000684593 -0.001146410 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.017446013 RMS 0.005198685 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.180538D+00 + 2 -0.123380D+00 0.895670D+00 + 3 -0.295159D-01 -0.211940D-01 0.637721D+00 + 4 -0.435895D-01 0.555486D-02 -0.287954D-02 0.294686D-01 + 5 0.493286D-02 -0.109213D+00 0.100809D+00 -0.952255D-02 0.132511D+00 + 6 -0.326277D-02 0.106741D+00 -0.271748D+00 0.535424D-02 -0.122836D+00 + 7 -0.549985D-01 0.198254D-01 0.324971D-01 0.767594D-02 0.355136D-03 + 8 0.187589D-01 -0.114370D+00 -0.961521D-01 -0.126436D-02 0.876950D-02 + 9 0.319385D-01 -0.100501D+00 -0.251630D+00 0.420177D-02 -0.132360D-01 + 10 -0.656596D-01 0.875065D-01 0.871698D-02 -0.722594D-02 0.151428D-02 + 11 0.979622D-01 -0.641353D+00 -0.307041D-01 0.149723D-02 -0.272394D-01 + 12 0.292794D-03 0.299485D-01 -0.115052D+00 -0.482419D-02 0.333765D-01 + 13 0.299638D-02 0.585716D-02 -0.598462D-02 0.171508D-01 0.349079D-02 + 14 0.204577D-02 -0.297629D-01 0.481316D-01 0.352739D-02 -0.488555D-02 + 15 0.265500D-02 -0.137521D-01 -0.520081D-02 0.116298D-03 0.193776D-02 + 16 0.826928D-03 0.130425D-01 -0.374190D-03 -0.465865D-03 -0.454435D-03 + 17 0.233048D-02 0.550372D-03 -0.938388D-03 -0.587527D-03 -0.171459D-03 + 18 0.486246D-05 0.981077D-04 0.149449D-03 -0.128928D-03 0.185707D-03 + 19 -0.614190D-02 -0.342343D-02 0.700175D-03 -0.122230D-03 0.679774D-04 + 20 -0.538364D-02 -0.117753D-01 -0.691807D-03 0.216610D-02 0.234263D-04 + 21 -0.971829D-03 -0.404494D-02 0.652628D-03 0.626926D-04 0.138070D-03 + 22 0.731358D-03 0.134198D-02 -0.586998D-04 -0.485711D-03 -0.113787D-03 + 23 -0.732588D-04 0.193613D-03 0.279897D-03 -0.146310D-03 0.518326D-05 + 24 0.848728D-05 -0.138610D-03 -0.342912D-04 0.573253D-04 -0.880051D-04 + 25 0.664880D-03 0.129699D-02 0.441442D-03 -0.239453D-03 0.352608D-04 + 26 -0.186477D-03 0.204463D-03 -0.294061D-03 -0.651885D-04 0.122824D-04 + 27 0.222848D-03 0.115158D-02 0.941678D-04 -0.141030D-03 -0.228298D-04 + 28 -0.185729D-01 -0.180532D-01 -0.214601D-02 0.183430D-02 0.113584D-03 + 29 0.971066D-02 0.590847D-02 0.718879D-03 -0.201286D-02 0.727610D-04 + 30 0.182794D-02 0.173736D-02 -0.280136D-02 -0.546824D-03 -0.390080D-03 + 31 0.320518D-02 0.104312D-01 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-0.776592D-01 0.248033D+00 + 25 0.125894D+00 0.968676D-02 -0.193175D-02 -0.121296D-01 0.158090D+00 + 26 -0.145884D-01 -0.686984D-02 0.271570D-02 0.629528D-02 -0.261533D-01 + 27 -0.209317D+00 0.180455D-01 -0.768314D-03 -0.208343D-01 -0.140072D+00 + 28 0.452100D-02 -0.115726D-03 0.222844D-01 0.204783D-02 -0.194460D-02 + 29 -0.158391D-01 0.676903D-02 -0.314383D-01 0.209580D-02 0.582194D-02 + 30 -0.577943D-01 -0.254837D-02 0.232904D-01 0.138027D-01 0.212307D-02 + 31 0.426779D-02 -0.132124D-02 -0.141429D-02 0.150172D-02 -0.135250D-02 + 32 -0.367645D-02 0.131529D-02 -0.364014D-02 -0.697141D-03 0.118983D-02 + 33 -0.622192D-02 -0.120588D-02 0.333016D-02 -0.499040D-03 0.157921D-02 + 26 27 28 29 30 + 26 0.652035D-01 + 27 0.267674D-01 0.219872D+00 + 28 0.309916D-01 0.231390D-02 0.624788D+00 + 29 -0.218000D-01 -0.839236D-02 -0.122056D+00 0.383516D+00 + 30 -0.261895D-01 0.565392D-02 -0.359150D-01 0.371700D-01 0.293590D-01 + 31 -0.821761D-03 -0.293981D-02 -0.512628D+00 0.965058D-01 0.334352D-01 + 32 -0.470976D-02 0.568452D-03 0.559819D-01 -0.496958D-01 -0.813237D-02 + 33 -0.465368D-02 -0.120578D-02 0.296022D-01 -0.102553D-01 0.878289D-02 + 31 32 33 + 31 0.527687D+00 + 32 -0.979689D-01 0.682661D-01 + 33 -0.327268D-01 0.117352D-01 -0.369691D-02 + Leave Link 716 at Thu Aug 8 22:11:26 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 34 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000005963 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000010 at pt 46 + Maximum DWI gradient std dev = 0.000431876 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.349662 + Old End Point Energy = -210.349662 + Corrected End Point Energy = -210.349662 + Predictor End-Start Dist. = 0.077121 + Old End-Start Dist. = 0.077121 + New End-Start Dist. = 0.077120 + New End-Old End Dist. = 0.000033 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 34 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.503806 -0.467840 0.043223 + 2 1 1.531173 -1.016041 0.983393 + 3 1 1.665124 -1.042032 -0.873097 + 4 7 1.307517 0.780288 0.071687 + 5 1 1.306996 1.177178 -0.867150 + 6 1 -0.518053 1.129791 0.261527 + 7 6 -1.420024 0.563726 0.046110 + 8 1 -1.881482 0.964737 -0.859885 + 9 1 -2.092902 0.727185 0.889087 + 10 8 -1.192056 -0.814803 -0.090933 + 11 1 -0.256740 -0.992588 -0.150426 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 2.60872 + # OF POINTS ALONG THE PATH = 34 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 35 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 22:11:27 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.508787 -0.467569 0.043520 + 2 1 0 1.537294 -1.015339 0.983877 + 3 1 0 1.667233 -1.042709 -0.872803 + 4 7 0 1.313164 0.780586 0.071464 + 5 1 0 1.310374 1.176705 -0.867696 + 6 1 0 -0.524712 1.129639 0.266063 + 7 6 0 -1.425790 0.563504 0.046295 + 8 1 0 -1.883865 0.965143 -0.861234 + 9 1 0 -2.103177 0.724687 0.886014 + 10 8 0 -1.195710 -0.815127 -0.090780 + 11 1 0 -0.260158 -0.989487 -0.155818 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088640 0.000000 + 3 H 1.093407 1.861422 0.000000 + 4 N 1.263701 2.026840 2.083605 0.000000 + 5 H 1.890322 2.878345 2.247926 1.019283 0.000000 + 6 H 2.595326 3.060729 3.289489 1.880824 2.157583 + 7 C 3.110444 3.485925 3.604366 2.747659 2.949235 + 8 H 3.792272 4.362462 4.079449 3.335414 3.201244 + 9 H 3.895837 4.036124 4.520300 3.512549 3.864213 + 10 O 2.730043 2.943516 2.976541 2.977764 3.294154 + 11 H 1.855074 2.128475 2.057119 2.379110 2.768705 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.086622 0.000000 + 8 H 1.773458 1.093049 0.000000 + 9 H 1.743524 1.090853 1.777299 0.000000 + 10 O 2.087987 1.404404 2.058281 2.036823 0.000000 + 11 H 2.176849 1.952263 2.637161 2.724064 0.953881 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7586667 4.2517025 3.4390815 + Leave Link 202 at Thu Aug 8 22:11:27 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 126.4586584544 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039339311 Hartrees. + Nuclear repulsion after empirical dispersion term = 126.4547245232 Hartrees. + Leave Link 301 at Thu Aug 8 22:11:27 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.22D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 22:11:27 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 22:11:27 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000307 0.000009 -0.000143 + Rot= 1.000000 -0.000084 0.000058 -0.000061 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.426643968152 + Leave Link 401 at Thu Aug 8 22:11:29 2024, MaxMem= 939524096 cpu: 16.4 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.350319655527 + DIIS: error= 2.73D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.350319655527 IErMin= 1 ErrMin= 2.73D-04 + ErrMax= 2.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-05 BMatP= 2.32D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.584 Goal= None Shift= 0.000 + RMSDP=2.49D-05 MaxDP=7.31D-04 OVMax= 1.69D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.49D-05 CP: 1.00D+00 + E= -210.350340658186 Delta-E= -0.000021002659 Rises=F Damp=F + DIIS: error= 3.12D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.350340658186 IErMin= 2 ErrMin= 3.12D-05 + ErrMax= 3.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-07 BMatP= 2.32D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.481D-01 0.105D+01 + Coeff: -0.481D-01 0.105D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.76D-06 MaxDP=2.62D-04 DE=-2.10D-05 OVMax= 4.88D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.25D-06 CP: 1.00D+00 1.16D+00 + E= -210.350341741394 Delta-E= -0.000001083208 Rises=F Damp=F + DIIS: error= 2.82D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.350341741394 IErMin= 3 ErrMin= 2.82D-05 + ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-07 BMatP= 8.50D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.494D-01 0.476D+00 0.573D+00 + Coeff: -0.494D-01 0.476D+00 0.573D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.74D-06 MaxDP=1.35D-04 DE=-1.08D-06 OVMax= 2.30D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.47D-06 CP: 1.00D+00 1.18D+00 8.64D-01 + E= -210.350342152489 Delta-E= -0.000000411095 Rises=F Damp=F + DIIS: error= 8.36D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.350342152489 IErMin= 4 ErrMin= 8.36D-06 + ErrMax= 8.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 5.47D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.255D-02-0.594D-01 0.139D+00 0.923D+00 + Coeff: -0.255D-02-0.594D-01 0.139D+00 0.923D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.40D-07 MaxDP=2.82D-05 DE=-4.11D-07 OVMax= 1.15D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.13D-07 CP: 1.00D+00 1.20D+00 1.01D+00 1.16D+00 + E= -210.350342203149 Delta-E= -0.000000050659 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.350342203149 IErMin= 5 ErrMin= 3.20D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-09 BMatP= 3.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.377D-02-0.650D-01-0.969D-02 0.276D+00 0.795D+00 + Coeff: 0.377D-02-0.650D-01-0.969D-02 0.276D+00 0.795D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.05D-07 MaxDP=1.16D-05 DE=-5.07D-08 OVMax= 4.43D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.82D-07 CP: 1.00D+00 1.20D+00 1.04D+00 1.27D+00 1.14D+00 + E= -210.350342208892 Delta-E= -0.000000005744 Rises=F Damp=F + DIIS: error= 1.31D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.350342208892 IErMin= 6 ErrMin= 1.31D-06 + ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-10 BMatP= 3.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.150D-02-0.159D-01-0.163D-01-0.433D-02 0.237D+00 0.798D+00 + Coeff: 0.150D-02-0.159D-01-0.163D-01-0.433D-02 0.237D+00 0.798D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=4.59D-06 DE=-5.74D-09 OVMax= 1.53D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 5.93D-08 CP: 1.00D+00 1.21D+00 1.05D+00 1.30D+00 1.30D+00 + CP: 1.15D+00 + E= -210.350342209714 Delta-E= -0.000000000822 Rises=F Damp=F + DIIS: error= 5.08D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.350342209714 IErMin= 7 ErrMin= 5.08D-07 + ErrMax= 5.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 4.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.815D-04 0.531D-02-0.379D-02-0.501D-01-0.541D-01 0.338D+00 + Coeff-Com: 0.765D+00 + Coeff: -0.815D-04 0.531D-02-0.379D-02-0.501D-01-0.541D-01 0.338D+00 + Coeff: 0.765D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.91D-08 MaxDP=1.89D-06 DE=-8.22D-10 OVMax= 9.33D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.18D-08 CP: 1.00D+00 1.21D+00 1.05D+00 1.32D+00 1.36D+00 + CP: 1.33D+00 1.08D+00 + E= -210.350342209922 Delta-E= -0.000000000208 Rises=F Damp=F + DIIS: error= 1.97D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.350342209922 IErMin= 8 ErrMin= 1.97D-07 + ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-11 BMatP= 1.08D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.329D-03 0.544D-02 0.190D-02-0.192D-01-0.714D-01-0.228D-01 + Coeff-Com: 0.302D+00 0.804D+00 + Coeff: -0.329D-03 0.544D-02 0.190D-02-0.192D-01-0.714D-01-0.228D-01 + Coeff: 0.302D+00 0.804D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.72D-08 MaxDP=1.12D-06 DE=-2.08D-10 OVMax= 5.53D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.34D-08 CP: 1.00D+00 1.21D+00 1.05D+00 1.32D+00 1.38D+00 + CP: 1.39D+00 1.31D+00 1.25D+00 + E= -210.350342209959 Delta-E= -0.000000000037 Rises=F Damp=F + DIIS: error= 7.90D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.350342209959 IErMin= 9 ErrMin= 7.90D-08 + ErrMax= 7.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-12 BMatP= 1.78D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.737D-05-0.749D-03 0.698D-03 0.835D-02 0.386D-02-0.588D-01 + Coeff-Com: -0.105D+00 0.495D-01 0.110D+01 + Coeff: 0.737D-05-0.749D-03 0.698D-03 0.835D-02 0.386D-02-0.588D-01 + Coeff: -0.105D+00 0.495D-01 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.23D-08 MaxDP=5.01D-07 DE=-3.73D-11 OVMax= 2.62D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.80D-09 CP: 1.00D+00 1.21D+00 1.05D+00 1.32D+00 1.39D+00 + CP: 1.40D+00 1.39D+00 1.51D+00 1.38D+00 + E= -210.350342209968 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 1.59D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.350342209968 IErMin=10 ErrMin= 1.59D-08 + ErrMax= 1.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 1.42D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.358D-04-0.734D-03-0.109D-03 0.365D-02 0.783D-02-0.748D-02 + Coeff-Com: -0.480D-01-0.695D-01 0.189D+00 0.925D+00 + Coeff: 0.358D-04-0.734D-03-0.109D-03 0.365D-02 0.783D-02-0.748D-02 + Coeff: -0.480D-01-0.695D-01 0.189D+00 0.925D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.50D-09 MaxDP=1.48D-07 DE=-9.04D-12 OVMax= 6.06D-07 + + SCF Done: E(RwB97XD) = -210.350342210 A.U. after 10 cycles + NFock= 10 Conv=0.35D-08 -V/T= 2.0034 + KE= 2.096322540383D+02 PE=-7.449616215780D+02 EE= 1.985243008065D+02 + Leave Link 502 at Thu Aug 8 22:12:17 2024, MaxMem= 939524096 cpu: 467.7 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19453563D+02 + + Leave Link 801 at Thu Aug 8 22:12:18 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 22:12:18 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 22:12:18 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 22:13:09 2024, MaxMem= 939524096 cpu: 506.7 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.67D-02 9.72D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.59D-02 6.66D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.97D-04 6.43D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.09D-05 6.77D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.37D-08 5.54D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.79D-10 2.87D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.01D-12 2.26D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.87D-14 2.09D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.73D-16 3.17D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 22:16:27 2024, MaxMem= 939524096 cpu: 1951.4 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 22:16:28 2024, MaxMem= 939524096 cpu: 2.8 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 22:16:28 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 22:18:41 2024, MaxMem= 939524096 cpu: 1331.6 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.34369333D-01 8.95724992D-03-4.63656126D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.012729487 0.000688407 0.000761399 + 2 1 0.001316729 0.000152223 0.000104081 + 3 1 0.000475985 -0.000140633 0.000068437 + 4 7 0.016750988 0.000888407 -0.000676742 + 5 1 0.000730399 -0.000099527 -0.000113907 + 6 1 -0.001419872 -0.000043392 0.000984035 + 7 6 -0.014698846 -0.000589274 0.000464569 + 8 1 -0.000491185 0.000095225 -0.000288998 + 9 1 -0.002196866 -0.000534742 -0.000672119 + 10 8 -0.012434810 -0.001086100 0.000569664 + 11 1 -0.000762008 0.000669406 -0.001200418 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.016750988 RMS 0.005019999 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.179809D+00 + 2 -0.122871D+00 0.896436D+00 + 3 -0.283170D-01 -0.213251D-01 0.637949D+00 + 4 -0.437109D-01 0.558298D-02 -0.316010D-02 0.294204D-01 + 5 0.502884D-02 -0.109170D+00 0.100777D+00 -0.965583D-02 0.132444D+00 + 6 -0.359518D-02 0.106697D+00 -0.271899D+00 0.566276D-02 -0.122785D+00 + 7 -0.549424D-01 0.195330D-01 0.318488D-01 0.772929D-02 0.340802D-03 + 8 0.184606D-01 -0.114510D+00 -0.962697D-01 -0.121244D-02 0.877131D-02 + 9 0.312818D-01 -0.100588D+00 -0.251496D+00 0.412644D-02 -0.132702D-01 + 10 -0.655038D-01 0.875832D-01 0.847794D-02 -0.728857D-02 0.155174D-02 + 11 0.975746D-01 -0.642167D+00 -0.304733D-01 0.155092D-02 -0.272087D-01 + 12 0.996947D-04 0.301287D-01 -0.115087D+00 -0.482729D-02 0.333950D-01 + 13 0.297622D-02 0.581156D-02 -0.601395D-02 0.171958D-01 0.347643D-02 + 14 0.214659D-02 -0.297589D-01 0.481587D-01 0.352940D-02 -0.488452D-02 + 15 0.263147D-02 -0.137634D-01 -0.523774D-02 0.100350D-03 0.193805D-02 + 16 0.729623D-03 0.125302D-01 -0.346734D-03 -0.449829D-03 -0.439405D-03 + 17 0.224332D-02 0.515577D-03 -0.909459D-03 -0.568267D-03 -0.166104D-03 + 18 0.600127D-05 0.905210D-04 0.155303D-03 -0.125509D-03 0.184577D-03 + 19 -0.599323D-02 -0.326971D-02 0.705808D-03 -0.113648D-03 0.715541D-04 + 20 -0.523520D-02 -0.113132D-01 -0.684120D-03 0.209736D-02 0.165500D-04 + 21 -0.964950D-03 -0.393782D-02 0.608071D-03 0.704656D-04 0.133841D-03 + 22 0.707128D-03 0.128352D-02 -0.533387D-04 -0.467684D-03 -0.110935D-03 + 23 -0.713700D-04 0.177391D-03 0.273074D-03 -0.143555D-03 0.442931D-05 + 24 0.100439D-04 -0.124949D-03 -0.337570D-04 0.527833D-04 -0.874014D-04 + 25 0.645517D-03 0.122701D-02 0.434359D-03 -0.232049D-03 0.356851D-04 + 26 -0.179664D-03 0.183346D-03 -0.289426D-03 -0.652979D-04 0.130186D-04 + 27 0.223829D-03 0.112422D-02 0.976413D-04 -0.138696D-03 -0.219051D-04 + 28 -0.180962D-01 -0.175491D-01 -0.213744D-02 0.177236D-02 0.103368D-03 + 29 0.936267D-02 0.558080D-02 0.676580D-03 -0.194430D-02 0.737258D-04 + 30 0.185208D-02 0.170834D-02 -0.274902D-02 -0.519603D-03 -0.375976D-03 + 31 0.337917D-02 0.101380D-01 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0.919320D-02 -0.243262D-01 -0.971902D-01 0.334720D-01 + 23 -0.432698D-02 0.764387D-02 -0.132418D-01 0.299786D-01 -0.699658D-01 + 24 -0.187310D-03 0.131998D-02 -0.406678D-02 -0.896779D-01 0.688525D-01 + 25 -0.161588D-01 0.194584D-02 0.231683D-01 -0.150512D+00 0.182513D-01 + 26 -0.829585D-02 0.341370D-02 0.128573D-01 0.110488D-01 -0.452549D-01 + 27 -0.497773D-02 0.125472D-02 0.604694D-02 0.127087D+00 -0.193701D-01 + 28 0.141809D-01 -0.235071D-01 -0.639031D-03 -0.100661D+00 0.461727D-01 + 29 -0.146633D-02 -0.338010D-01 -0.296981D-02 0.496905D-02 -0.243874D+00 + 30 0.123220D-02 -0.823271D-02 -0.107097D-02 0.264812D-03 -0.171030D-01 + 31 -0.746672D-02 -0.464587D-02 -0.954120D-03 -0.210466D-02 0.142392D-01 + 32 0.179010D-02 0.245789D-02 -0.145791D-03 0.427025D-01 -0.147516D-01 + 33 0.563044D-03 0.270967D-03 0.177381D-02 0.483506D-02 -0.861880D-03 + 21 22 23 24 25 + 21 0.567364D+00 + 22 -0.889828D-01 0.975913D-01 + 23 0.648890D-01 -0.441429D-01 0.943599D-01 + 24 -0.237149D+00 0.990598D-01 -0.778770D-01 0.248549D+00 + 25 0.126281D+00 0.968040D-02 -0.189816D-02 -0.119952D-01 0.159724D+00 + 26 -0.141923D-01 -0.690759D-02 0.270824D-02 0.629390D-02 -0.259906D-01 + 27 -0.208268D+00 0.181771D-01 -0.735169D-03 -0.208285D-01 -0.140485D+00 + 28 0.480364D-02 -0.130063D-03 0.221053D-01 0.201744D-02 -0.207852D-02 + 29 -0.156263D-01 0.688329D-02 -0.314487D-01 0.209625D-02 0.588761D-02 + 30 -0.578506D-01 -0.259270D-02 0.233637D-01 0.138224D-01 0.215149D-02 + 31 0.423031D-02 -0.125961D-02 -0.137501D-02 0.147156D-02 -0.125477D-02 + 32 -0.399607D-02 0.130329D-02 -0.357951D-02 -0.671294D-03 0.119382D-02 + 33 -0.617802D-02 -0.120948D-02 0.328871D-02 -0.489429D-03 0.157828D-02 + 26 27 28 29 30 + 26 0.650640D-01 + 27 0.262697D-01 0.218737D+00 + 28 0.311611D-01 0.231170D-02 0.625247D+00 + 29 -0.215810D-01 -0.828496D-02 -0.120904D+00 0.382554D+00 + 30 -0.260917D-01 0.557943D-02 -0.394179D-01 0.372711D-01 0.300483D-01 + 31 -0.794710D-03 -0.292984D-02 -0.513434D+00 0.953003D-01 0.367100D-01 + 32 -0.477113D-02 0.564938D-03 0.542033D-01 -0.491803D-01 -0.823259D-02 + 33 -0.464361D-02 -0.118931D-02 0.328144D-01 -0.106625D-01 0.818192D-02 + 31 32 33 + 31 0.527369D+00 + 32 -0.964780D-01 0.676593D-01 + 33 -0.360179D-01 0.121265D-01 -0.308415D-02 + Leave Link 716 at Thu Aug 8 22:18:41 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 35 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000006528 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000005 at pt 19 + Maximum DWI gradient std dev = 0.000504934 at pt 48 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.350342 + Old End Point Energy = -210.350342 + Corrected End Point Energy = -210.350342 + Predictor End-Start Dist. = 0.077121 + Old End-Start Dist. = 0.077121 + New End-Start Dist. = 0.077120 + New End-Old End Dist. = 0.000036 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 35 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.508787 -0.467568 0.043520 + 2 1 1.537295 -1.015338 0.983877 + 3 1 1.667234 -1.042707 -0.872801 + 4 7 1.313164 0.780587 0.071464 + 5 1 1.310375 1.176705 -0.867694 + 6 1 -0.524710 1.129637 0.266061 + 7 6 -1.425791 0.563503 0.046295 + 8 1 -1.883865 0.965141 -0.861231 + 9 1 -2.103171 0.724686 0.886008 + 10 8 -1.195709 -0.815128 -0.090781 + 11 1 -0.260172 -0.989489 -0.155815 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 2.68584 + # OF POINTS ALONG THE PATH = 35 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 36 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 22:18:41 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.513781 -0.467298 0.043820 + 2 1 0 1.543446 -1.014625 0.984366 + 3 1 0 1.669562 -1.043355 -0.872476 + 4 7 0 1.318764 0.780883 0.071234 + 5 1 0 1.313807 1.176254 -0.868229 + 6 1 0 -0.531314 1.129386 0.270707 + 7 6 0 -1.431533 0.563266 0.046473 + 8 1 0 -1.886076 0.965632 -0.862605 + 9 1 0 -2.113441 0.722201 0.882862 + 10 8 0 -1.199377 -0.815441 -0.090596 + 11 1 0 -0.263682 -0.986374 -0.161654 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088610 0.000000 + 3 H 1.093484 1.861341 0.000000 + 4 N 1.263621 2.026855 2.083624 0.000000 + 5 H 1.890261 2.878332 2.247942 1.019281 0.000000 + 6 H 2.604475 3.067690 3.297200 1.893155 2.168835 + 7 C 3.120408 3.495695 3.611439 2.759005 2.957926 + 8 H 3.799200 4.369707 4.083955 3.343230 3.206813 + 9 H 3.908406 4.049653 4.528743 3.527352 3.875373 + 10 O 2.738703 2.952676 2.982297 2.985879 3.299645 + 11 H 1.863071 2.140063 2.060570 2.383604 2.768516 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.086815 0.000000 + 8 H 1.773863 1.093128 0.000000 + 9 H 1.744608 1.090782 1.776966 0.000000 + 10 O 2.087870 1.404820 2.059072 2.036535 0.000000 + 11 H 2.176007 1.951558 2.633215 2.726142 0.953830 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7596401 4.2223533 3.4200067 + Leave Link 202 at Thu Aug 8 22:18:41 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 126.2841510726 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039384237 Hartrees. + Nuclear repulsion after empirical dispersion term = 126.2802126489 Hartrees. + Leave Link 301 at Thu Aug 8 22:18:41 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.22D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 22:18:42 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 22:18:42 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000295 0.000011 -0.000154 + Rot= 1.000000 -0.000090 0.000060 -0.000061 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.427544765394 + Leave Link 401 at Thu Aug 8 22:18:44 2024, MaxMem= 939524096 cpu: 16.6 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.350977647810 + DIIS: error= 2.84D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.350977647810 IErMin= 1 ErrMin= 2.84D-04 + ErrMax= 2.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-05 BMatP= 2.40D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.583 Goal= None Shift= 0.000 + RMSDP=2.56D-05 MaxDP=7.68D-04 OVMax= 1.67D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.55D-05 CP: 1.00D+00 + E= -210.350999252063 Delta-E= -0.000021604253 Rises=F Damp=F + DIIS: error= 3.05D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.350999252063 IErMin= 2 ErrMin= 3.05D-05 + ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-07 BMatP= 2.40D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.502D-01 0.105D+01 + Coeff: -0.502D-01 0.105D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.83D-06 MaxDP=2.50D-04 DE=-2.16D-05 OVMax= 4.84D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.26D-06 CP: 1.00D+00 1.16D+00 + E= -210.351000338264 Delta-E= -0.000001086201 Rises=F Damp=F + DIIS: error= 2.72D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.351000338264 IErMin= 3 ErrMin= 2.72D-05 + ErrMax= 2.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-07 BMatP= 8.63D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.495D-01 0.476D+00 0.573D+00 + Coeff: -0.495D-01 0.476D+00 0.573D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.74D-06 MaxDP=1.35D-04 DE=-1.09D-06 OVMax= 2.26D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.48D-06 CP: 1.00D+00 1.18D+00 8.64D-01 + E= -210.351000750410 Delta-E= -0.000000412147 Rises=F Damp=F + DIIS: error= 8.48D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.351000750410 IErMin= 4 ErrMin= 8.48D-06 + ErrMax= 8.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-08 BMatP= 5.51D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.238D-02-0.586D-01 0.141D+00 0.920D+00 + Coeff: -0.238D-02-0.586D-01 0.141D+00 0.920D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.42D-07 MaxDP=3.00D-05 DE=-4.12D-07 OVMax= 1.12D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.12D-07 CP: 1.00D+00 1.20D+00 1.01D+00 1.16D+00 + E= -210.351000800501 Delta-E= -0.000000050091 Rises=F Damp=F + DIIS: error= 3.16D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.351000800501 IErMin= 5 ErrMin= 3.16D-06 + ErrMax= 3.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-09 BMatP= 3.33D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.371D-02-0.637D-01-0.762D-02 0.274D+00 0.793D+00 + Coeff: 0.371D-02-0.637D-01-0.762D-02 0.274D+00 0.793D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.04D-07 MaxDP=1.23D-05 DE=-5.01D-08 OVMax= 4.21D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.83D-07 CP: 1.00D+00 1.20D+00 1.04D+00 1.27D+00 1.14D+00 + E= -210.351000806046 Delta-E= -0.000000005545 Rises=F Damp=F + DIIS: error= 1.29D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.351000806046 IErMin= 6 ErrMin= 1.29D-06 + ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-10 BMatP= 3.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.152D-02-0.164D-01-0.161D-01-0.195D-02 0.248D+00 0.785D+00 + Coeff: 0.152D-02-0.164D-01-0.161D-01-0.195D-02 0.248D+00 0.785D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=4.97D-06 DE=-5.55D-09 OVMax= 1.50D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 5.92D-08 CP: 1.00D+00 1.20D+00 1.05D+00 1.29D+00 1.30D+00 + CP: 1.14D+00 + E= -210.351000806852 Delta-E= -0.000000000806 Rises=F Damp=F + DIIS: error= 5.09D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.351000806852 IErMin= 7 ErrMin= 5.09D-07 + ErrMax= 5.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 4.15D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.689D-04 0.498D-02-0.410D-02-0.493D-01-0.506D-01 0.332D+00 + Coeff-Com: 0.767D+00 + Coeff: -0.689D-04 0.498D-02-0.410D-02-0.493D-01-0.506D-01 0.332D+00 + Coeff: 0.767D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.93D-08 MaxDP=2.13D-06 DE=-8.06D-10 OVMax= 9.23D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.12D-08 CP: 1.00D+00 1.20D+00 1.05D+00 1.31D+00 1.36D+00 + CP: 1.32D+00 1.08D+00 + E= -210.351000807062 Delta-E= -0.000000000210 Rises=F Damp=F + DIIS: error= 1.96D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.351000807062 IErMin= 8 ErrMin= 1.96D-07 + ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 1.07D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.322D-03 0.528D-02 0.176D-02-0.187D-01-0.706D-01-0.232D-01 + Coeff-Com: 0.295D+00 0.811D+00 + Coeff: -0.322D-03 0.528D-02 0.176D-02-0.187D-01-0.706D-01-0.232D-01 + Coeff: 0.295D+00 0.811D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.69D-08 MaxDP=1.09D-06 DE=-2.10D-10 OVMax= 5.45D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.32D-08 CP: 1.00D+00 1.20D+00 1.05D+00 1.31D+00 1.39D+00 + CP: 1.38D+00 1.30D+00 1.26D+00 + E= -210.351000807105 Delta-E= -0.000000000042 Rises=F Damp=F + DIIS: error= 7.85D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.351000807105 IErMin= 9 ErrMin= 7.85D-08 + ErrMax= 7.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-12 BMatP= 1.69D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.593D-05-0.701D-03 0.744D-03 0.819D-02 0.339D-02-0.572D-01 + Coeff-Com: -0.105D+00 0.463D-01 0.110D+01 + Coeff: 0.593D-05-0.701D-03 0.744D-03 0.819D-02 0.339D-02-0.572D-01 + Coeff: -0.105D+00 0.463D-01 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.21D-08 MaxDP=4.93D-07 DE=-4.22D-11 OVMax= 2.61D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.71D-09 CP: 1.00D+00 1.20D+00 1.05D+00 1.31D+00 1.39D+00 + CP: 1.39D+00 1.38D+00 1.52D+00 1.39D+00 + E= -210.351000807108 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 1.54D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.351000807108 IErMin=10 ErrMin= 1.54D-08 + ErrMax= 1.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-14 BMatP= 1.37D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.349D-04-0.706D-03-0.899D-04 0.351D-02 0.764D-02-0.676D-02 + Coeff-Com: -0.467D-01-0.713D-01 0.182D+00 0.932D+00 + Coeff: 0.349D-04-0.706D-03-0.899D-04 0.351D-02 0.764D-02-0.676D-02 + Coeff: -0.467D-01-0.713D-01 0.182D+00 0.932D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.52D-09 MaxDP=1.54D-07 DE=-3.69D-12 OVMax= 6.08D-07 + + SCF Done: E(RwB97XD) = -210.351000807 A.U. after 10 cycles + NFock= 10 Conv=0.35D-08 -V/T= 2.0034 + KE= 2.096279630265D+02 PE=-7.446101224576D+02 EE= 1.983509459752D+02 + Leave Link 502 at Thu Aug 8 22:19:31 2024, MaxMem= 939524096 cpu: 450.2 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19435726D+02 + + Leave Link 801 at Thu Aug 8 22:19:31 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 22:19:31 2024, MaxMem= 939524096 cpu: 2.5 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 22:19:31 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 22:20:21 2024, MaxMem= 939524096 cpu: 497.5 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.66D-02 9.84D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.59D-02 6.69D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 1.00D-03 6.49D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.10D-05 6.77D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.40D-08 5.51D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.78D-10 2.89D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.98D-12 2.25D-07. + 4 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.84D-14 2.15D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.87D-16 3.22D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.11D-15 + Solved reduced A of dimension 215 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 22:23:45 2024, MaxMem= 939524096 cpu: 2012.3 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 22:23:46 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 22:23:46 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 22:26:02 2024, MaxMem= 939524096 cpu: 1352.1 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.33408456D-01 8.17208529D-03-4.66727585D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.012352299 0.000665139 0.000746322 + 2 1 0.001277994 0.000149123 0.000101580 + 3 1 0.000504431 -0.000130408 0.000072260 + 4 7 0.016072743 0.000849052 -0.000677214 + 5 1 0.000717885 -0.000092071 -0.000108414 + 6 1 -0.001368126 -0.000062424 0.000975391 + 7 6 -0.014153582 -0.000601033 0.000435168 + 8 1 -0.000439792 0.000108784 -0.000284115 + 9 1 -0.002124112 -0.000514999 -0.000666132 + 10 8 -0.012078739 -0.001019265 0.000663377 + 11 1 -0.000760999 0.000648101 -0.001258222 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.016072743 RMS 0.004845288 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.179138D+00 + 2 -0.122429D+00 0.897133D+00 + 3 -0.271685D-01 -0.214782D-01 0.638171D+00 + 4 -0.438282D-01 0.561913D-02 -0.344104D-02 0.293744D-01 + 5 0.512791D-02 -0.109126D+00 0.100748D+00 -0.979240D-02 0.132376D+00 + 6 -0.392459D-02 0.106658D+00 -0.272055D+00 0.597009D-02 -0.122735D+00 + 7 -0.548988D-01 0.192675D-01 0.312446D-01 0.778029D-02 0.326429D-03 + 8 0.181825D-01 -0.114640D+00 -0.963773D-01 -0.116256D-02 0.877254D-02 + 9 0.306646D-01 -0.100667D+00 -0.251349D+00 0.405583D-02 -0.133043D-01 + 10 -0.653224D-01 0.876529D-01 0.824656D-02 -0.736949D-02 0.158531D-02 + 11 0.972323D-01 -0.642915D+00 -0.302346D-01 0.160644D-02 -0.271776D-01 + 12 -0.950774D-04 0.303181D-01 -0.115123D+00 -0.482913D-02 0.334133D-01 + 13 0.295667D-02 0.576942D-02 -0.604359D-02 0.172381D-01 0.346403D-02 + 14 0.224403D-02 -0.297530D-01 0.481841D-01 0.353158D-02 -0.488305D-02 + 15 0.260944D-02 -0.137749D-01 -0.527401D-02 0.853869D-04 0.193883D-02 + 16 0.610215D-03 0.120501D-01 -0.329153D-03 -0.411109D-03 -0.422004D-03 + 17 0.216009D-02 0.475550D-03 -0.884302D-03 -0.552871D-03 -0.161468D-03 + 18 0.519192D-05 0.789317D-04 0.160614D-03 -0.125062D-03 0.182843D-03 + 19 -0.581816D-02 -0.312272D-02 0.707438D-03 -0.110282D-03 0.742276D-04 + 20 -0.510494D-02 -0.108724D-01 -0.675110D-03 0.203067D-02 0.103456D-04 + 21 -0.961118D-03 -0.383267D-02 0.565257D-03 0.778318D-04 0.129981D-03 + 22 0.685604D-03 0.122706D-02 -0.484296D-04 -0.450012D-03 -0.108245D-03 + 23 -0.695525D-04 0.162184D-03 0.266289D-03 -0.140864D-03 0.369050D-05 + 24 0.120053D-04 -0.111820D-03 -0.333207D-04 0.484877D-04 -0.868279D-04 + 25 0.629123D-03 0.115907D-02 0.427068D-03 -0.224606D-03 0.360161D-04 + 26 -0.172711D-03 0.163441D-03 -0.284904D-03 -0.653834D-04 0.137103D-04 + 27 0.225507D-03 0.109726D-02 0.101034D-03 -0.136459D-03 -0.210338D-04 + 28 -0.176149D-01 -0.170545D-01 -0.213433D-02 0.170935D-02 0.935664D-04 + 29 0.903758D-02 0.527318D-02 0.638639D-03 -0.187859D-02 0.743106D-04 + 30 0.187988D-02 0.168410D-02 -0.269579D-02 -0.493555D-03 -0.362159D-03 + 31 0.346278D-02 0.986144D-02 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-0.486948D-03 -0.645838D-03 0.428539D-03 -0.866598D-04 -0.417355D-03 + 26 0.289644D-03 -0.109596D-03 0.387782D-03 -0.102269D-03 -0.223303D-03 + 27 -0.698029D-03 -0.101016D-03 -0.216681D-03 -0.964508D-04 -0.736858D-04 + 28 0.734303D-02 0.285841D-03 -0.460223D-03 0.508107D-03 -0.119910D-03 + 29 -0.745060D-02 -0.160100D-02 0.655826D-03 -0.906191D-03 -0.937128D-03 + 30 -0.227736D-02 0.217460D-02 -0.365265D-03 -0.556972D-03 -0.203764D-03 + 31 -0.147483D-01 -0.101734D-02 0.648655D-03 -0.555509D-03 -0.323211D-03 + 32 -0.136531D-02 0.126734D-03 -0.196648D-03 -0.533181D-03 0.325353D-03 + 33 0.623226D-03 -0.243069D-02 -0.191040D-03 0.558360D-03 -0.546055D-04 + 16 17 18 19 20 + 16 0.262350D+00 + 17 0.119024D+00 0.134766D+00 + 18 0.464917D-01 0.303819D-01 0.598956D-01 + 19 -0.235801D+00 -0.103549D+00 -0.471107D-01 0.608121D+00 + 20 -0.111870D+00 -0.113729D+00 -0.266564D-01 0.111257D-01 0.490742D+00 + 21 -0.459211D-01 -0.243854D-01 -0.613676D-01 0.210441D-02 -0.587861D-02 + 22 -0.842432D-02 0.918420D-02 -0.243492D-01 -0.965401D-01 0.331202D-01 + 23 -0.429657D-02 0.765749D-02 -0.132591D-01 0.297429D-01 -0.701306D-01 + 24 -0.229989D-03 0.137578D-02 -0.418886D-02 -0.889840D-01 0.689996D-01 + 25 -0.161621D-01 0.192548D-02 0.230083D-01 -0.152056D+00 0.180245D-01 + 26 -0.833905D-02 0.338623D-02 0.128355D-01 0.107842D-01 -0.452441D-01 + 27 -0.509939D-02 0.126822D-02 0.618588D-02 0.127501D+00 -0.190307D-01 + 28 0.140149D-01 -0.234910D-01 -0.584057D-03 -0.100592D+00 0.464972D-01 + 29 -0.112223D-02 -0.338808D-01 -0.304051D-02 0.494325D-02 -0.243683D+00 + 30 0.129260D-02 -0.842490D-02 -0.101796D-02 0.466135D-03 -0.170798D-01 + 31 -0.713475D-02 -0.466258D-02 -0.963548D-03 -0.218023D-02 0.136827D-01 + 32 0.166087D-02 0.242404D-02 -0.159422D-03 0.428053D-01 -0.146542D-01 + 33 0.614009D-03 0.294021D-03 0.174716D-02 0.487917D-02 -0.876424D-03 + 21 22 23 24 25 + 21 0.567467D+00 + 22 -0.883225D-01 0.968284D-01 + 23 0.650775D-01 -0.438282D-01 0.944727D-01 + 24 -0.237575D+00 0.983219D-01 -0.781130D-01 0.249064D+00 + 25 0.126651D+00 0.967121D-02 -0.186534D-02 -0.118579D-01 0.161381D+00 + 26 -0.138002D-01 -0.694760D-02 0.270079D-02 0.629342D-02 -0.258251D-01 + 27 -0.207203D+00 0.183101D-01 -0.703401D-03 -0.208175D-01 -0.140879D+00 + 28 0.509908D-02 -0.138560D-03 0.219190D-01 0.198487D-02 -0.221167D-02 + 29 -0.153971D-01 0.699581D-02 -0.314653D-01 0.209892D-02 0.594837D-02 + 30 -0.579160D-01 -0.263508D-02 0.234414D-01 0.138427D-01 0.217877D-02 + 31 0.421080D-02 -0.120483D-02 -0.133544D-02 0.143964D-02 -0.116268D-02 + 32 -0.433862D-02 0.129072D-02 -0.351420D-02 -0.644189D-03 0.119865D-02 + 33 -0.613229D-02 -0.121243D-02 0.324476D-02 -0.479091D-03 0.157692D-02 + 26 27 28 29 30 + 26 0.649321D-01 + 27 0.257787D-01 0.217583D+00 + 28 0.313336D-01 0.231108D-02 0.625598D+00 + 29 -0.213572D-01 -0.817404D-02 -0.119722D+00 0.381654D+00 + 30 -0.259953D-01 0.550198D-02 -0.432168D-01 0.373722D-01 0.308215D-01 + 31 -0.768101D-03 -0.292270D-02 -0.514172D+00 0.940385D-01 0.402620D-01 + 32 -0.483546D-02 0.560938D-03 0.524168D-01 -0.486839D-01 -0.832697D-02 + 33 -0.463203D-02 -0.117109D-02 0.363191D-01 -0.110866D-01 0.750572D-02 + 31 32 33 + 31 0.527302D+00 + 32 -0.949856D-01 0.670632D-01 + 33 -0.396509D-01 0.125341D-01 -0.239829D-02 + Leave Link 716 at Thu Aug 8 22:26:02 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 36 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000007160 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000013 at pt 18 + Maximum DWI gradient std dev = 0.000557046 at pt 48 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.351001 + Old End Point Energy = -210.351001 + Corrected End Point Energy = -210.351001 + Predictor End-Start Dist. = 0.077121 + Old End-Start Dist. = 0.077121 + New End-Start Dist. = 0.077120 + New End-Old End Dist. = 0.000037 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 36 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.513781 -0.467298 0.043821 + 2 1 1.543447 -1.014624 0.984366 + 3 1 1.669562 -1.043353 -0.872474 + 4 7 1.318764 0.780883 0.071234 + 5 1 1.313808 1.176254 -0.868227 + 6 1 -0.531316 1.129384 0.270706 + 7 6 -1.431534 0.563266 0.046473 + 8 1 -1.886075 0.965630 -0.862601 + 9 1 -2.113434 0.722200 0.882857 + 10 8 -1.199376 -0.815441 -0.090596 + 11 1 -0.263698 -0.986375 -0.161651 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 2.76296 + # OF POINTS ALONG THE PATH = 36 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 37 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 22:26:02 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.518788 -0.467028 0.044126 + 2 1 0 1.549605 -1.013904 0.984858 + 3 1 0 1.672094 -1.043974 -0.872120 + 4 7 0 1.324315 0.781175 0.070995 + 5 1 0 1.317292 1.175822 -0.868755 + 6 1 0 -0.537888 1.129049 0.275468 + 7 6 0 -1.437244 0.563017 0.046645 + 8 1 0 -1.888117 0.966198 -0.863997 + 9 1 0 -2.123696 0.719724 0.879634 + 10 8 0 -1.203058 -0.815747 -0.090376 + 11 1 0 -0.267316 -0.983273 -0.167978 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088578 0.000000 + 3 H 1.093561 1.861256 0.000000 + 4 N 1.263547 2.026872 2.083647 0.000000 + 5 H 1.890214 2.878325 2.247975 1.019278 0.000000 + 6 H 2.613598 3.074591 3.304998 1.905420 2.180167 + 7 C 3.130356 3.505452 3.618637 2.770270 2.966641 + 8 H 3.806025 4.376871 4.088516 3.350845 3.212260 + 9 H 3.920987 4.063210 4.537323 3.542097 3.886552 + 10 O 2.747388 2.961849 2.988262 2.993963 3.305206 + 11 H 1.871274 2.152016 2.064174 2.388237 2.768350 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.087012 0.000000 + 8 H 1.774266 1.093211 0.000000 + 9 H 1.745666 1.090708 1.776653 0.000000 + 10 O 2.087708 1.405207 2.059884 2.036213 0.000000 + 11 H 2.175261 1.950848 2.629045 2.728340 0.953782 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7607399 4.1933526 3.4011208 + Leave Link 202 at Thu Aug 8 22:26:02 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 126.1111180091 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039428459 Hartrees. + Nuclear repulsion after empirical dispersion term = 126.1071751633 Hartrees. + Leave Link 301 at Thu Aug 8 22:26:02 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.22D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 22:26:02 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 22:26:02 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000285 0.000012 -0.000166 + Rot= 1.000000 -0.000097 0.000062 -0.000060 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.428419064533 + Leave Link 401 at Thu Aug 8 22:26:04 2024, MaxMem= 939524096 cpu: 16.0 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.351614274929 + DIIS: error= 2.95D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.351614274929 IErMin= 1 ErrMin= 2.95D-04 + ErrMax= 2.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-05 BMatP= 2.50D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.95D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.582 Goal= None Shift= 0.000 + RMSDP=2.64D-05 MaxDP=8.09D-04 OVMax= 1.66D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.64D-05 CP: 1.00D+00 + E= -210.351636716639 Delta-E= -0.000022441710 Rises=F Damp=F + DIIS: error= 3.16D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.351636716639 IErMin= 2 ErrMin= 3.16D-05 + ErrMax= 3.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-07 BMatP= 2.50D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.527D-01 0.105D+01 + Coeff: -0.527D-01 0.105D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.94D-06 MaxDP=2.35D-04 DE=-2.24D-05 OVMax= 4.82D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.28D-06 CP: 1.00D+00 1.16D+00 + E= -210.351637819651 Delta-E= -0.000001103011 Rises=F Damp=F + DIIS: error= 2.75D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.351637819651 IErMin= 3 ErrMin= 2.75D-05 + ErrMax= 2.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-07 BMatP= 8.80D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.495D-01 0.475D+00 0.574D+00 + Coeff: -0.495D-01 0.475D+00 0.574D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.76D-06 MaxDP=1.35D-04 DE=-1.10D-06 OVMax= 2.22D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.49D-06 CP: 1.00D+00 1.18D+00 8.65D-01 + E= -210.351638231189 Delta-E= -0.000000411539 Rises=F Damp=F + DIIS: error= 8.66D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.351638231189 IErMin= 4 ErrMin= 8.66D-06 + ErrMax= 8.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-08 BMatP= 5.52D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.223D-02-0.578D-01 0.146D+00 0.914D+00 + Coeff: -0.223D-02-0.578D-01 0.146D+00 0.914D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.49D-07 MaxDP=3.17D-05 DE=-4.12D-07 OVMax= 1.08D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.14D-07 CP: 1.00D+00 1.20D+00 1.01D+00 1.15D+00 + E= -210.351638281429 Delta-E= -0.000000050239 Rises=F Damp=F + DIIS: error= 3.11D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.351638281429 IErMin= 5 ErrMin= 3.11D-06 + ErrMax= 3.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-09 BMatP= 3.44D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.365D-02-0.624D-01-0.520D-02 0.271D+00 0.793D+00 + Coeff: 0.365D-02-0.624D-01-0.520D-02 0.271D+00 0.793D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.05D-07 MaxDP=1.32D-05 DE=-5.02D-08 OVMax= 4.03D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.84D-07 CP: 1.00D+00 1.20D+00 1.05D+00 1.26D+00 1.15D+00 + E= -210.351638286830 Delta-E= -0.000000005401 Rises=F Damp=F + DIIS: error= 1.27D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.351638286830 IErMin= 6 ErrMin= 1.27D-06 + ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-10 BMatP= 3.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.153D-02-0.168D-01-0.161D-01 0.153D-03 0.259D+00 0.772D+00 + Coeff: 0.153D-02-0.168D-01-0.161D-01 0.153D-03 0.259D+00 0.772D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.19D-07 MaxDP=5.35D-06 DE=-5.40D-09 OVMax= 1.47D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 5.93D-08 CP: 1.00D+00 1.20D+00 1.05D+00 1.28D+00 1.31D+00 + CP: 1.13D+00 + E= -210.351638287639 Delta-E= -0.000000000809 Rises=F Damp=F + DIIS: error= 5.12D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.351638287639 IErMin= 7 ErrMin= 5.12D-07 + ErrMax= 5.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 4.34D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.570D-04 0.465D-02-0.446D-02-0.482D-01-0.475D-01 0.325D+00 + Coeff-Com: 0.771D+00 + Coeff: -0.570D-04 0.465D-02-0.446D-02-0.482D-01-0.475D-01 0.325D+00 + Coeff: 0.771D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.99D-08 MaxDP=2.39D-06 DE=-8.09D-10 OVMax= 9.17D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.08D-08 CP: 1.00D+00 1.20D+00 1.06D+00 1.30D+00 1.37D+00 + CP: 1.31D+00 1.07D+00 + E= -210.351638287838 Delta-E= -0.000000000199 Rises=F Damp=F + DIIS: error= 1.94D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.351638287838 IErMin= 8 ErrMin= 1.94D-07 + ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 1.06D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.314D-03 0.512D-02 0.161D-02-0.181D-01-0.700D-01-0.234D-01 + Coeff-Com: 0.289D+00 0.816D+00 + Coeff: -0.314D-03 0.512D-02 0.161D-02-0.181D-01-0.700D-01-0.234D-01 + Coeff: 0.289D+00 0.816D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.67D-08 MaxDP=1.06D-06 DE=-1.99D-10 OVMax= 5.38D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.30D-08 CP: 1.00D+00 1.20D+00 1.06D+00 1.30D+00 1.40D+00 + CP: 1.37D+00 1.29D+00 1.26D+00 + E= -210.351638287883 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 7.82D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.351638287883 IErMin= 9 ErrMin= 7.82D-08 + ErrMax= 7.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-12 BMatP= 1.61D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.449D-05-0.654D-03 0.803D-03 0.798D-02 0.290D-02-0.555D-01 + Coeff-Com: -0.106D+00 0.431D-01 0.111D+01 + Coeff: 0.449D-05-0.654D-03 0.803D-03 0.798D-02 0.290D-02-0.555D-01 + Coeff: -0.106D+00 0.431D-01 0.111D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.20D-08 MaxDP=4.86D-07 DE=-4.50D-11 OVMax= 2.60D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.63D-09 CP: 1.00D+00 1.20D+00 1.06D+00 1.30D+00 1.40D+00 + CP: 1.38D+00 1.36D+00 1.53D+00 1.39D+00 + E= -210.351638287885 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.58D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.351638287885 IErMin=10 ErrMin= 1.58D-08 + ErrMax= 1.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-14 BMatP= 1.33D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.340D-04-0.679D-03-0.672D-04 0.336D-02 0.749D-02-0.606D-02 + Coeff-Com: -0.455D-01-0.730D-01 0.175D+00 0.939D+00 + Coeff: 0.340D-04-0.679D-03-0.672D-04 0.336D-02 0.749D-02-0.606D-02 + Coeff: -0.455D-01-0.730D-01 0.175D+00 0.939D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.55D-09 MaxDP=1.60D-07 DE=-2.27D-12 OVMax= 6.13D-07 + + SCF Done: E(RwB97XD) = -210.351638288 A.U. after 10 cycles + NFock= 10 Conv=0.35D-08 -V/T= 2.0035 + KE= 2.096238020572D+02 PE=-7.442617141323D+02 EE= 1.981790986239D+02 + Leave Link 502 at Thu Aug 8 22:26:49 2024, MaxMem= 939524096 cpu: 438.0 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19406110D+02 + + Leave Link 801 at Thu Aug 8 22:26:49 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 22:26:50 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 22:26:50 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 22:27:39 2024, MaxMem= 939524096 cpu: 489.4 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.65D-02 9.94D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.59D-02 6.72D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 1.01D-03 6.53D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.10D-05 6.77D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.42D-08 5.48D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.78D-10 2.91D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.96D-12 2.26D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.80D-14 2.21D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.58D-16 3.48D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.55D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 22:30:58 2024, MaxMem= 939524096 cpu: 1960.5 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 22:30:58 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 22:30:58 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 22:33:10 2024, MaxMem= 939524096 cpu: 1314.6 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.32336836D-01 7.40604813D-03-4.70022085D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.011987963 0.000646193 0.000733432 + 2 1 0.001236772 0.000145478 0.000098953 + 3 1 0.000527473 -0.000121105 0.000075399 + 4 7 0.015424586 0.000809042 -0.000678417 + 5 1 0.000704818 -0.000085505 -0.000103556 + 6 1 -0.001327293 -0.000075217 0.000968655 + 7 6 -0.013615473 -0.000604081 0.000407062 + 8 1 -0.000391434 0.000120359 -0.000278761 + 9 1 -0.002053526 -0.000497047 -0.000660550 + 10 8 -0.011732328 -0.000961688 0.000757679 + 11 1 -0.000761558 0.000623571 -0.001319894 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.015424586 RMS 0.004676485 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.178570D+00 + 2 -0.122030D+00 0.897775D+00 + 3 -0.260606D-01 -0.216516D-01 0.638388D+00 + 4 -0.439412D-01 0.565922D-02 -0.371756D-02 0.293293D-01 + 5 0.522696D-02 -0.109081D+00 0.100722D+00 -0.992931D-02 0.132308D+00 + 6 -0.424774D-02 0.106624D+00 -0.272214D+00 0.627138D-02 -0.122687D+00 + 7 -0.548652D-01 0.190263D-01 0.306806D-01 0.782873D-02 0.312090D-03 + 8 0.179223D-01 -0.114763D+00 -0.964754D-01 -0.111460D-02 0.877317D-02 + 9 0.300838D-01 -0.100736D+00 -0.251191D+00 0.398954D-02 -0.133385D-01 + 10 -0.651167D-01 0.877209D-01 0.802310D-02 -0.745926D-02 0.161575D-02 + 11 0.969356D-01 -0.643605D+00 -0.299863D-01 0.166208D-02 -0.271465D-01 + 12 -0.287189D-03 0.305173D-01 -0.115157D+00 -0.483166D-02 0.334310D-01 + 13 0.293789D-02 0.573103D-02 -0.607378D-02 0.172778D-01 0.345340D-02 + 14 0.233800D-02 -0.297453D-01 0.482078D-01 0.353396D-02 -0.488115D-02 + 15 0.258944D-02 -0.137868D-01 -0.530998D-02 0.713008D-04 0.194010D-02 + 16 0.516199D-03 0.116021D-01 -0.319642D-03 -0.360090D-03 -0.403544D-03 + 17 0.208642D-02 0.431192D-03 -0.863095D-03 -0.539230D-03 -0.157226D-03 + 18 0.000000D+00 0.637693D-04 0.165230D-03 -0.125545D-03 0.180765D-03 + 19 -0.561354D-02 -0.298037D-02 0.707340D-03 -0.111432D-03 0.758465D-04 + 20 -0.498920D-02 -0.104506D-01 -0.665217D-03 0.196588D-02 0.463578D-05 + 21 -0.957874D-03 -0.372906D-02 0.523944D-03 0.846738D-04 0.126370D-03 + 22 0.666711D-03 0.117245D-02 -0.438054D-04 -0.432665D-03 -0.105681D-03 + 23 -0.682944D-04 0.147817D-03 0.259486D-03 -0.138240D-03 0.298078D-05 + 24 0.143139D-04 -0.991667D-04 -0.329433D-04 0.444238D-04 -0.862779D-04 + 25 0.615595D-03 0.109279D-02 0.419644D-03 -0.217144D-03 0.362830D-04 + 26 -0.166311D-03 0.144513D-03 -0.280580D-03 -0.654700D-04 0.143729D-04 + 27 0.227584D-03 0.107051D-02 0.104338D-03 -0.134303D-03 -0.202058D-04 + 28 -0.171161D-01 -0.165636D-01 -0.213395D-02 0.164492D-02 0.840320D-04 + 29 0.873352D-02 0.498507D-02 0.605438D-03 -0.181522D-02 0.745935D-04 + 30 0.191272D-02 0.166470D-02 -0.264134D-02 -0.468518D-03 -0.348625D-03 + 31 0.334606D-02 0.956926D-02 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-0.440063D-03 -0.629464D-03 0.427748D-03 -0.837617D-04 -0.406961D-03 + 26 0.303437D-03 -0.104963D-03 0.388097D-03 -0.102520D-03 -0.219745D-03 + 27 -0.672849D-03 -0.106674D-03 -0.207794D-03 -0.961037D-04 -0.733937D-04 + 28 0.714784D-02 0.272268D-03 -0.456336D-03 0.503121D-03 -0.113117D-03 + 29 -0.708813D-02 -0.155285D-02 0.672331D-03 -0.893174D-03 -0.916446D-03 + 30 -0.228313D-02 0.212170D-02 -0.357129D-03 -0.553234D-03 -0.201251D-03 + 31 -0.143052D-01 -0.921669D-03 0.661101D-03 -0.549543D-03 -0.313213D-03 + 32 -0.140140D-02 0.132513D-03 -0.216188D-03 -0.530624D-03 0.325065D-03 + 33 0.656645D-03 -0.239248D-02 -0.176694D-03 0.556856D-03 -0.464829D-04 + 16 17 18 19 20 + 16 0.261318D+00 + 17 0.118878D+00 0.134695D+00 + 18 0.477446D-01 0.309620D-01 0.605303D-01 + 19 -0.235575D+00 -0.103254D+00 -0.479912D-01 0.608150D+00 + 20 -0.111827D+00 -0.113567D+00 -0.271303D-01 0.113947D-01 0.490475D+00 + 21 -0.469345D-01 -0.248863D-01 -0.620373D-01 0.158575D-02 -0.584712D-02 + 22 -0.832226D-02 0.917451D-02 -0.243732D-01 -0.958683D-01 0.327651D-01 + 23 -0.425748D-02 0.767076D-02 -0.132737D-01 0.295056D-01 -0.703089D-01 + 24 -0.270462D-03 0.143360D-02 -0.431632D-02 -0.882585D-01 0.691570D-01 + 25 -0.161559D-01 0.190258D-02 0.228452D-01 -0.153619D+00 0.177972D-01 + 26 -0.837566D-02 0.335723D-02 0.128101D-01 0.105128D-01 -0.452410D-01 + 27 -0.522064D-02 0.128070D-02 0.632408D-02 0.127894D+00 -0.186985D-01 + 28 0.138689D-01 -0.234605D-01 -0.529332D-03 -0.100495D+00 0.468059D-01 + 29 -0.743125D-03 -0.339475D-01 -0.311475D-02 0.492225D-02 -0.243534D+00 + 30 0.136053D-02 -0.862059D-02 -0.962423D-03 0.687964D-03 -0.170605D-01 + 31 -0.682283D-02 -0.462096D-02 -0.961615D-03 -0.238744D-02 0.131744D-01 + 32 0.156419D-02 0.240210D-02 -0.175600D-03 0.429015D-01 -0.145595D-01 + 33 0.670097D-03 0.319911D-03 0.171969D-02 0.492812D-02 -0.891712D-03 + 21 22 23 24 25 + 21 0.567576D+00 + 22 -0.876345D-01 0.960400D-01 + 23 0.652789D-01 -0.435075D-01 0.946006D-01 + 24 -0.238001D+00 0.975532D-01 -0.783659D-01 0.249576D+00 + 25 0.127002D+00 0.965945D-02 -0.183326D-02 -0.117179D-01 0.163060D+00 + 26 -0.134108D-01 -0.698990D-02 0.269314D-02 0.629363D-02 -0.256549D-01 + 27 -0.206121D+00 0.184444D-01 -0.672896D-03 -0.208011D-01 -0.141253D+00 + 28 0.540837D-02 -0.141163D-03 0.217250D-01 0.195020D-02 -0.234412D-02 + 29 -0.151493D-01 0.710683D-02 -0.314884D-01 0.210368D-02 0.600432D-02 + 30 -0.579906D-01 -0.267578D-02 0.235236D-01 0.138632D-01 0.220552D-02 + 31 0.420387D-02 -0.115828D-02 -0.129458D-02 0.140583D-02 -0.107857D-02 + 32 -0.470693D-02 0.127740D-02 -0.344355D-02 -0.615773D-03 0.120423D-02 + 33 -0.608527D-02 -0.121498D-02 0.319830D-02 -0.467901D-03 0.157456D-02 + 26 27 28 29 30 + 26 0.648069D-01 + 27 0.252930D-01 0.216407D+00 + 28 0.315092D-01 0.231199D-02 0.625820D+00 + 29 -0.211287D-01 -0.805932D-02 -0.118516D+00 0.380811D+00 + 30 -0.259006D-01 0.542120D-02 -0.473359D-01 0.374717D-01 0.316976D-01 + 31 -0.740948D-03 -0.291836D-02 -0.514869D+00 0.927064D-01 0.441038D-01 + 32 -0.490252D-02 0.556559D-03 0.506167D-01 -0.482172D-01 -0.841645D-02 + 33 -0.461868D-02 -0.115094D-02 0.401326D-01 -0.115322D-01 0.673584D-02 + 31 32 33 + 31 0.527749D+00 + 32 -0.934539D-01 0.665020D-01 + 33 -0.436051D-01 0.129629D-01 -0.162075D-02 + Leave Link 716 at Thu Aug 8 22:33:10 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 37 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000007796 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000015 at pt 19 + Maximum DWI gradient std dev = 0.000634537 at pt 48 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.351638 + Old End Point Energy = -210.351638 + Corrected End Point Energy = -210.351638 + Predictor End-Start Dist. = 0.077121 + Old End-Start Dist. = 0.077121 + New End-Start Dist. = 0.077120 + New End-Old End Dist. = 0.000043 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 37 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.518788 -0.467028 0.044125 + 2 1 1.549606 -1.013904 0.984858 + 3 1 1.672093 -1.043973 -0.872118 + 4 7 1.324315 0.781175 0.070995 + 5 1 1.317292 1.175822 -0.868754 + 6 1 -0.537897 1.129049 0.275468 + 7 6 -1.437245 0.563017 0.046645 + 8 1 -1.888116 0.966197 -0.863993 + 9 1 -2.123688 0.719725 0.879630 + 10 8 -1.203057 -0.815746 -0.090376 + 11 1 -0.267333 -0.983274 -0.167974 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 2.84008 + # OF POINTS ALONG THE PATH = 37 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 38 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 22:33:11 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.523806 -0.466756 0.044435 + 2 1 0 1.555752 -1.013179 0.985353 + 3 1 0 1.674812 -1.044568 -0.871738 + 4 7 0 1.329817 0.781462 0.070749 + 5 1 0 1.320823 1.175407 -0.869275 + 6 1 0 -0.544475 1.128663 0.280360 + 7 6 0 -1.442917 0.562760 0.046811 + 8 1 0 -1.889989 0.966838 -0.865408 + 9 1 0 -2.133938 0.717251 0.876328 + 10 8 0 -1.206749 -0.816044 -0.090119 + 11 1 0 -0.271069 -0.980199 -0.174830 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088543 0.000000 + 3 H 1.093638 1.861168 0.000000 + 4 N 1.263476 2.026890 2.083672 0.000000 + 5 H 1.890177 2.878324 2.248023 1.019273 0.000000 + 6 H 2.622748 3.081470 3.312929 1.917670 2.191616 + 7 C 3.140279 3.515176 3.625944 2.781449 2.975367 + 8 H 3.812741 4.383938 4.093116 3.358259 3.217581 + 9 H 3.933574 4.076774 4.546022 3.556779 3.897744 + 10 O 2.756091 2.971012 2.994419 3.002011 3.310828 + 11 H 1.879701 2.164345 2.067916 2.393030 2.768215 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.087194 0.000000 + 8 H 1.774649 1.093295 0.000000 + 9 H 1.746662 1.090631 1.776359 0.000000 + 10 O 2.087522 1.405569 2.060718 2.035852 0.000000 + 11 H 2.174683 1.950147 2.624643 2.730669 0.953740 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7619057 4.1647135 3.3824314 + Leave Link 202 at Thu Aug 8 22:33:11 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 125.9395497516 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039471956 Hartrees. + Nuclear repulsion after empirical dispersion term = 125.9356025560 Hartrees. + Leave Link 301 at Thu Aug 8 22:33:11 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.23D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 22:33:11 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 22:33:11 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000278 0.000013 -0.000179 + Rot= 1.000000 -0.000104 0.000064 -0.000059 Ang= -0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.429268857726 + Leave Link 401 at Thu Aug 8 22:33:13 2024, MaxMem= 939524096 cpu: 15.8 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.352230502654 + DIIS: error= 3.06D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.352230502654 IErMin= 1 ErrMin= 3.06D-04 + ErrMax= 3.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-05 BMatP= 2.63D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.581 Goal= None Shift= 0.000 + RMSDP=2.74D-05 MaxDP=8.52D-04 OVMax= 1.65D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.73D-05 CP: 1.00D+00 + E= -210.352254044985 Delta-E= -0.000023542331 Rises=F Damp=F + DIIS: error= 3.29D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.352254044985 IErMin= 2 ErrMin= 3.29D-05 + ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-07 BMatP= 2.63D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.554D-01 0.106D+01 + Coeff: -0.554D-01 0.106D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.08D-06 MaxDP=2.24D-04 DE=-2.35D-05 OVMax= 4.84D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.31D-06 CP: 1.00D+00 1.16D+00 + E= -210.352255178181 Delta-E= -0.000001133196 Rises=F Damp=F + DIIS: error= 2.76D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.352255178181 IErMin= 3 ErrMin= 2.76D-05 + ErrMax= 2.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-07 BMatP= 9.03D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.494D-01 0.473D+00 0.576D+00 + Coeff: -0.494D-01 0.473D+00 0.576D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.77D-06 MaxDP=1.35D-04 DE=-1.13D-06 OVMax= 2.18D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.50D-06 CP: 1.00D+00 1.18D+00 8.68D-01 + E= -210.352255588720 Delta-E= -0.000000410539 Rises=F Damp=F + DIIS: error= 8.91D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.352255588720 IErMin= 4 ErrMin= 8.91D-06 + ErrMax= 8.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-08 BMatP= 5.52D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.209D-02-0.570D-01 0.152D+00 0.907D+00 + Coeff: -0.209D-02-0.570D-01 0.152D+00 0.907D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.59D-07 MaxDP=3.35D-05 DE=-4.11D-07 OVMax= 1.05D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.19D-07 CP: 1.00D+00 1.20D+00 1.02D+00 1.14D+00 + E= -210.352255639725 Delta-E= -0.000000051005 Rises=F Damp=F + DIIS: error= 3.06D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.352255639725 IErMin= 5 ErrMin= 3.06D-06 + ErrMax= 3.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-09 BMatP= 3.62D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.358D-02-0.609D-01-0.247D-02 0.266D+00 0.793D+00 + Coeff: 0.358D-02-0.609D-01-0.247D-02 0.266D+00 0.793D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.08D-07 MaxDP=1.40D-05 DE=-5.10D-08 OVMax= 3.87D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.85D-07 CP: 1.00D+00 1.20D+00 1.05D+00 1.24D+00 1.15D+00 + E= -210.352255645028 Delta-E= -0.000000005303 Rises=F Damp=F + DIIS: error= 1.25D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.352255645028 IErMin= 6 ErrMin= 1.25D-06 + ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-10 BMatP= 3.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.155D-02-0.172D-01-0.160D-01 0.192D-02 0.270D+00 0.759D+00 + Coeff: 0.155D-02-0.172D-01-0.160D-01 0.192D-02 0.270D+00 0.759D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.20D-07 MaxDP=5.75D-06 DE=-5.30D-09 OVMax= 1.43D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 5.96D-08 CP: 1.00D+00 1.20D+00 1.06D+00 1.27D+00 1.31D+00 + CP: 1.12D+00 + E= -210.352255645835 Delta-E= -0.000000000807 Rises=F Damp=F + DIIS: error= 5.14D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.352255645835 IErMin= 7 ErrMin= 5.14D-07 + ErrMax= 5.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 4.56D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.434D-04 0.430D-02-0.486D-02-0.467D-01-0.439D-01 0.316D+00 + Coeff-Com: 0.775D+00 + Coeff: -0.434D-04 0.430D-02-0.486D-02-0.467D-01-0.439D-01 0.316D+00 + Coeff: 0.775D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.06D-08 MaxDP=2.67D-06 DE=-8.07D-10 OVMax= 9.08D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.04D-08 CP: 1.00D+00 1.20D+00 1.06D+00 1.28D+00 1.38D+00 + CP: 1.30D+00 1.07D+00 + E= -210.352255646031 Delta-E= -0.000000000196 Rises=F Damp=F + DIIS: error= 1.93D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.352255646031 IErMin= 8 ErrMin= 1.93D-07 + ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 1.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.305D-03 0.495D-02 0.144D-02-0.174D-01-0.694D-01-0.236D-01 + Coeff-Com: 0.286D+00 0.818D+00 + Coeff: -0.305D-03 0.495D-02 0.144D-02-0.174D-01-0.694D-01-0.236D-01 + Coeff: 0.286D+00 0.818D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.66D-08 MaxDP=1.02D-06 DE=-1.96D-10 OVMax= 5.29D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.28D-08 CP: 1.00D+00 1.20D+00 1.06D+00 1.29D+00 1.40D+00 + CP: 1.36D+00 1.28D+00 1.26D+00 + E= -210.352255646069 Delta-E= -0.000000000038 Rises=F Damp=F + DIIS: error= 8.00D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.352255646069 IErMin= 9 ErrMin= 8.00D-08 + ErrMax= 8.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 1.56D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.289D-05-0.604D-03 0.868D-03 0.771D-02 0.239D-02-0.535D-01 + Coeff-Com: -0.106D+00 0.395D-01 0.111D+01 + Coeff: 0.289D-05-0.604D-03 0.868D-03 0.771D-02 0.239D-02-0.535D-01 + Coeff: -0.106D+00 0.395D-01 0.111D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.18D-08 MaxDP=4.78D-07 DE=-3.77D-11 OVMax= 2.59D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.56D-09 CP: 1.00D+00 1.20D+00 1.06D+00 1.29D+00 1.41D+00 + CP: 1.37D+00 1.35D+00 1.53D+00 1.40D+00 + E= -210.352255646070 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.63D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.352255646070 IErMin=10 ErrMin= 1.63D-08 + ErrMax= 1.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-14 BMatP= 1.29D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.331D-04-0.651D-03-0.424D-04 0.320D-02 0.735D-02-0.535D-02 + Coeff-Com: -0.446D-01-0.749D-01 0.168D+00 0.947D+00 + Coeff: 0.331D-04-0.651D-03-0.424D-04 0.320D-02 0.735D-02-0.535D-02 + Coeff: -0.446D-01-0.749D-01 0.168D+00 0.947D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.58D-09 MaxDP=1.65D-07 DE=-1.19D-12 OVMax= 6.22D-07 + + SCF Done: E(RwB97XD) = -210.352255646 A.U. after 10 cycles + NFock= 10 Conv=0.36D-08 -V/T= 2.0035 + KE= 2.096197795330D+02 PE=-7.439163980760D+02 EE= 1.980087603410D+02 + Leave Link 502 at Thu Aug 8 22:33:59 2024, MaxMem= 939524096 cpu: 450.4 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19370618D+02 + + Leave Link 801 at Thu Aug 8 22:33:59 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 22:34:00 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 22:34:00 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 22:34:50 2024, MaxMem= 939524096 cpu: 498.7 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.64D-02 1.00D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.59D-02 6.73D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 1.01D-03 6.58D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.11D-05 6.76D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.45D-08 5.45D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.77D-10 2.93D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.94D-12 2.26D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.77D-14 2.26D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 7.05D-16 3.50D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 22:38:11 2024, MaxMem= 939524096 cpu: 1978.5 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 22:38:11 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 22:38:11 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 22:40:24 2024, MaxMem= 939524096 cpu: 1325.1 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.31131183D-01 6.65119672D-03-4.73561752D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.011632708 0.000629247 0.000721948 + 2 1 0.001194098 0.000141500 0.000096323 + 3 1 0.000545876 -0.000112744 0.000077984 + 4 7 0.014806419 0.000769758 -0.000679775 + 5 1 0.000691513 -0.000079726 -0.000099361 + 6 1 -0.001287471 -0.000080820 0.000963984 + 7 6 -0.013097992 -0.000602608 0.000380063 + 8 1 -0.000346360 0.000130042 -0.000273274 + 9 1 -0.001986797 -0.000481613 -0.000655843 + 10 8 -0.011388788 -0.000911599 0.000852780 + 11 1 -0.000763206 0.000598562 -0.001384829 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.014806419 RMS 0.004513913 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.178136D+00 + 2 -0.121649D+00 0.898384D+00 + 3 -0.249853D-01 -0.218434D-01 0.638599D+00 + 4 -0.440510D-01 0.569988D-02 -0.398645D-02 0.292843D-01 + 5 0.532353D-02 -0.109037D+00 0.100699D+00 -0.100642D-01 0.132241D+00 + 6 -0.456261D-02 0.106595D+00 -0.272377D+00 0.656307D-02 -0.122641D+00 + 7 -0.548394D-01 0.188076D-01 0.301536D-01 0.787476D-02 0.297848D-03 + 8 0.176780D-01 -0.114879D+00 -0.965644D-01 -0.106850D-02 0.877319D-02 + 9 0.295377D-01 -0.100796D+00 -0.251020D+00 0.392723D-02 -0.133728D-01 + 10 -0.648917D-01 0.878074D-01 0.780422D-02 -0.753292D-02 0.164603D-02 + 11 0.966840D-01 -0.644252D+00 -0.297261D-01 0.171378D-02 -0.271161D-01 + 12 -0.473362D-03 0.307242D-01 -0.115189D+00 -0.483806D-02 0.334478D-01 + 13 0.292033D-02 0.569653D-02 -0.610469D-02 0.173150D-01 0.344423D-02 + 14 0.242823D-02 -0.297361D-01 0.482297D-01 0.353656D-02 -0.487884D-02 + 15 0.257202D-02 -0.137987D-01 -0.534583D-02 0.582765D-04 0.194194D-02 + 16 0.466022D-03 0.111661D-01 -0.308344D-03 -0.324856D-03 -0.387502D-03 + 17 0.201698D-02 0.384956D-03 -0.845851D-03 -0.523700D-03 -0.152756D-03 + 18 -0.596627D-05 0.477755D-04 0.169094D-03 -0.124330D-03 0.178852D-03 + 19 -0.538465D-02 -0.283679D-02 0.706793D-03 -0.112123D-03 0.769116D-04 + 20 -0.487783D-02 -0.100442D-01 -0.655072D-03 0.190385D-02 0.000000D+00 + 21 -0.952747D-03 -0.362635D-02 0.483857D-03 0.914388D-04 0.122939D-03 + 22 0.649504D-03 0.111949D-02 -0.393127D-04 -0.415774D-03 -0.103203D-03 + 23 -0.684378D-04 0.133959D-03 0.252592D-03 -0.135700D-03 0.232362D-05 + 24 0.168116D-04 -0.869870D-04 -0.325816D-04 0.405093D-04 -0.857488D-04 + 25 0.603811D-03 0.102792D-02 0.412225D-03 -0.209873D-03 0.365246D-04 + 26 -0.161545D-03 0.126167D-03 -0.276550D-03 -0.656066D-04 0.150336D-04 + 27 0.229526D-03 0.104389D-02 0.107540D-03 -0.132181D-03 -0.194015D-04 + 28 -0.165857D-01 -0.160701D-01 -0.213383D-02 0.157883D-02 0.745362D-04 + 29 0.844910D-02 0.471394D-02 0.576812D-03 -0.175385D-02 0.746657D-04 + 30 0.195145D-02 0.164973D-02 -0.258551D-02 -0.444333D-03 -0.335359D-03 + 31 0.297638D-02 0.923076D-02 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-0.395961D-03 -0.615135D-03 0.426607D-03 -0.808660D-04 -0.396635D-03 + 26 0.314248D-03 -0.101429D-03 0.388176D-03 -0.102725D-03 -0.216177D-03 + 27 -0.648871D-03 -0.112594D-03 -0.199162D-03 -0.957307D-04 -0.729969D-04 + 28 0.695606D-02 0.261505D-03 -0.452157D-03 0.497581D-03 -0.106364D-03 + 29 -0.674298D-02 -0.150935D-02 0.687877D-03 -0.880084D-03 -0.896109D-03 + 30 -0.229171D-02 0.206806D-02 -0.349066D-03 -0.549265D-03 -0.198841D-03 + 31 -0.139164D-01 -0.828145D-03 0.668884D-03 -0.545379D-03 -0.304751D-03 + 32 -0.144516D-02 0.139083D-03 -0.237236D-03 -0.528617D-03 0.324374D-03 + 33 0.688655D-03 -0.235106D-02 -0.162535D-03 0.555574D-03 -0.385928D-04 + 16 17 18 19 20 + 16 0.260629D+00 + 17 0.118606D+00 0.134611D+00 + 18 0.489519D-01 0.315627D-01 0.612071D-01 + 19 -0.235396D+00 -0.102947D+00 -0.488912D-01 0.608215D+00 + 20 -0.111729D+00 -0.113400D+00 -0.276275D-01 0.116535D-01 0.490252D+00 + 21 -0.479510D-01 -0.254082D-01 -0.627241D-01 0.106537D-02 -0.580251D-02 + 22 -0.822685D-02 0.916716D-02 -0.243962D-01 -0.951737D-01 0.324076D-01 + 23 -0.422177D-02 0.768581D-02 -0.132848D-01 0.292689D-01 -0.704996D-01 + 24 -0.313021D-03 0.149409D-02 -0.444948D-02 -0.875029D-01 0.693244D-01 + 25 -0.161663D-01 0.188015D-02 0.226821D-01 -0.155197D+00 0.175697D-01 + 26 -0.842147D-02 0.332901D-02 0.127829D-01 0.102355D-01 -0.452438D-01 + 27 -0.534996D-02 0.129349D-02 0.646192D-02 0.128269D+00 -0.183713D-01 + 28 0.137694D-01 -0.234254D-01 -0.474346D-03 -0.100376D+00 0.471014D-01 + 29 -0.366401D-03 -0.339999D-01 -0.318650D-02 0.491094D-02 -0.243422D+00 + 30 0.143156D-02 -0.881878D-02 -0.904520D-03 0.933451D-03 -0.170454D-01 + 31 -0.654648D-02 -0.453091D-02 -0.951332D-03 -0.272697D-02 0.127058D-01 + 32 0.148121D-02 0.238218D-02 -0.191914D-03 0.429930D-01 -0.144676D-01 + 33 0.727815D-03 0.350561D-03 0.169203D-02 0.497290D-02 -0.904917D-03 + 21 22 23 24 25 + 21 0.567689D+00 + 22 -0.869201D-01 0.952276D-01 + 23 0.654927D-01 -0.431805D-01 0.947426D-01 + 24 -0.238426D+00 0.967559D-01 -0.786347D-01 0.250087D+00 + 25 0.127335D+00 0.964517D-02 -0.180202D-02 -0.115754D-01 0.164763D+00 + 26 -0.130221D-01 -0.703467D-02 0.268486D-02 0.629410D-02 -0.254780D-01 + 27 -0.205019D+00 0.185803D-01 -0.643411D-03 -0.207788D-01 -0.141606D+00 + 28 0.573219D-02 -0.138235D-03 0.215230D-01 0.191349D-02 -0.247645D-02 + 29 -0.148799D-01 0.721620D-02 -0.315187D-01 0.211037D-02 0.605501D-02 + 30 -0.580745D-01 -0.271527D-02 0.236102D-01 0.138835D-01 0.223240D-02 + 31 0.420330D-02 -0.111942D-02 -0.125164D-02 0.137033D-02 -0.100237D-02 + 32 -0.510379D-02 0.126310D-02 -0.336703D-02 -0.585985D-03 0.121051D-02 + 33 -0.603715D-02 -0.121748D-02 0.314919D-02 -0.455746D-03 0.157053D-02 + 26 27 28 29 30 + 26 0.646879D-01 + 27 0.248106D-01 0.215209D+00 + 28 0.316878D-01 0.231423D-02 0.625897D+00 + 29 -0.208955D-01 -0.794066D-02 -0.117285D+00 0.380031D+00 + 30 -0.258078D-01 0.533676D-02 -0.517947D-01 0.375673D-01 0.327022D-01 + 31 -0.712156D-03 -0.291616D-02 -0.515524D+00 0.913022D-01 0.482480D-01 + 32 -0.497220D-02 0.551915D-03 0.487987D-01 -0.477884D-01 -0.849903D-02 + 33 -0.460318D-02 -0.112865D-02 0.442667D-01 -0.120027D-01 0.584790D-02 + 31 32 33 + 31 0.528778D+00 + 32 -0.918434D-01 0.660022D-01 + 33 -0.478505D-01 0.134165D-01 -0.726033D-03 + Leave Link 716 at Thu Aug 8 22:40:25 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 38 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000008415 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000012 at pt 46 + Maximum DWI gradient std dev = 0.000676913 at pt 47 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.352256 + Old End Point Energy = -210.352256 + Corrected End Point Energy = -210.352256 + Predictor End-Start Dist. = 0.077121 + Old End-Start Dist. = 0.077121 + New End-Start Dist. = 0.077120 + New End-Old End Dist. = 0.000045 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 38 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.523805 -0.466756 0.044435 + 2 1 1.555753 -1.013179 0.985353 + 3 1 1.674811 -1.044568 -0.871736 + 4 7 1.329817 0.781462 0.070748 + 5 1 1.320823 1.175407 -0.869273 + 6 1 -0.544484 1.128663 0.280360 + 7 6 -1.442918 0.562759 0.046811 + 8 1 -1.889987 0.966836 -0.865404 + 9 1 -2.133930 0.717252 0.876324 + 10 8 -1.206748 -0.816044 -0.090119 + 11 1 -0.271087 -0.980199 -0.174825 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 2.91720 + # OF POINTS ALONG THE PATH = 38 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 39 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 22:40:25 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.528830 -0.466483 0.044750 + 2 1 0 1.561871 -1.012452 0.985850 + 3 1 0 1.677703 -1.045141 -0.871330 + 4 7 0 1.335268 0.781743 0.070494 + 5 1 0 1.324398 1.175007 -0.869790 + 6 1 0 -0.551070 1.128241 0.285385 + 7 6 0 -1.448550 0.562496 0.046971 + 8 1 0 -1.891693 0.967544 -0.866837 + 9 1 0 -2.144171 0.714775 0.872940 + 10 8 0 -1.210447 -0.816336 -0.089822 + 11 1 0 -0.274948 -0.977155 -0.182250 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088505 0.000000 + 3 H 1.093715 1.861076 0.000000 + 4 N 1.263407 2.026910 2.083698 0.000000 + 5 H 1.890149 2.878328 2.248084 1.019268 0.000000 + 6 H 2.631926 3.088323 3.320995 1.929899 2.203179 + 7 C 3.150173 3.524853 3.633350 2.792538 2.984101 + 8 H 3.819346 4.390893 4.097745 3.365471 3.222777 + 9 H 3.946163 4.090331 4.554832 3.571400 3.908950 + 10 O 2.764804 2.980147 3.000753 3.010020 3.316510 + 11 H 1.888367 2.177064 2.071787 2.397999 2.768108 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.087372 0.000000 + 8 H 1.775024 1.093382 0.000000 + 9 H 1.747611 1.090551 1.776080 0.000000 + 10 O 2.087327 1.405909 2.061572 2.035448 0.000000 + 11 H 2.174309 1.949463 2.619996 2.733138 0.953711 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7630936 4.1364456 3.3639450 + Leave Link 202 at Thu Aug 8 22:40:25 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 125.7693752776 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039514606 Hartrees. + Nuclear repulsion after empirical dispersion term = 125.7654238170 Hartrees. + Leave Link 301 at Thu Aug 8 22:40:25 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.23D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 22:40:25 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 22:40:25 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000271 0.000014 -0.000193 + Rot= 1.000000 -0.000112 0.000066 -0.000058 Ang= -0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.430097040770 + Leave Link 401 at Thu Aug 8 22:40:27 2024, MaxMem= 939524096 cpu: 16.0 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.352827150323 + DIIS: error= 3.17D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.352827150323 IErMin= 1 ErrMin= 3.17D-04 + ErrMax= 3.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-05 BMatP= 2.79D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.17D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.580 Goal= None Shift= 0.000 + RMSDP=2.84D-05 MaxDP=8.97D-04 OVMax= 1.64D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.84D-05 CP: 1.00D+00 + E= -210.352852028775 Delta-E= -0.000024878452 Rises=F Damp=F + DIIS: error= 3.42D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.352852028775 IErMin= 2 ErrMin= 3.42D-05 + ErrMax= 3.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-07 BMatP= 2.79D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.581D-01 0.106D+01 + Coeff: -0.581D-01 0.106D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.25D-06 MaxDP=2.44D-04 DE=-2.49D-05 OVMax= 5.04D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.36D-06 CP: 1.00D+00 1.16D+00 + E= -210.352853200451 Delta-E= -0.000001171676 Rises=F Damp=F + DIIS: error= 2.77D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.352853200451 IErMin= 3 ErrMin= 2.77D-05 + ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-07 BMatP= 9.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.492D-01 0.470D+00 0.579D+00 + Coeff: -0.492D-01 0.470D+00 0.579D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.79D-06 MaxDP=1.35D-04 DE=-1.17D-06 OVMax= 2.15D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.52D-06 CP: 1.00D+00 1.18D+00 8.72D-01 + E= -210.352853611272 Delta-E= -0.000000410822 Rises=F Damp=F + DIIS: error= 9.22D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.352853611272 IErMin= 4 ErrMin= 9.22D-06 + ErrMax= 9.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-08 BMatP= 5.53D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.197D-02-0.560D-01 0.159D+00 0.898D+00 + Coeff: -0.197D-02-0.560D-01 0.159D+00 0.898D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.72D-07 MaxDP=3.53D-05 DE=-4.11D-07 OVMax= 1.02D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.27D-07 CP: 1.00D+00 1.20D+00 1.02D+00 1.13D+00 + E= -210.352853663401 Delta-E= -0.000000052128 Rises=F Damp=F + DIIS: error= 3.02D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.352853663401 IErMin= 5 ErrMin= 3.02D-06 + ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-09 BMatP= 3.86D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.351D-02-0.595D-01 0.606D-03 0.263D+00 0.793D+00 + Coeff: 0.351D-02-0.595D-01 0.606D-03 0.263D+00 0.793D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.11D-07 MaxDP=1.49D-05 DE=-5.21D-08 OVMax= 3.69D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.88D-07 CP: 1.00D+00 1.20D+00 1.05D+00 1.23D+00 1.16D+00 + E= -210.352853668617 Delta-E= -0.000000005217 Rises=F Damp=F + DIIS: error= 1.22D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.352853668617 IErMin= 6 ErrMin= 1.22D-06 + ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-10 BMatP= 3.07D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.156D-02-0.175D-01-0.159D-01 0.381D-02 0.281D+00 0.747D+00 + Coeff: 0.156D-02-0.175D-01-0.159D-01 0.381D-02 0.281D+00 0.747D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.22D-07 MaxDP=6.17D-06 DE=-5.22D-09 OVMax= 1.40D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.00D-08 CP: 1.00D+00 1.20D+00 1.06D+00 1.26D+00 1.32D+00 + CP: 1.11D+00 + E= -210.352853669430 Delta-E= -0.000000000812 Rises=F Damp=F + DIIS: error= 5.12D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.352853669430 IErMin= 7 ErrMin= 5.12D-07 + ErrMax= 5.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 4.82D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.257D-04 0.388D-02-0.527D-02-0.448D-01-0.393D-01 0.307D+00 + Coeff-Com: 0.779D+00 + Coeff: -0.257D-04 0.388D-02-0.527D-02-0.448D-01-0.393D-01 0.307D+00 + Coeff: 0.779D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.12D-08 MaxDP=2.96D-06 DE=-8.12D-10 OVMax= 8.87D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.99D-08 CP: 1.00D+00 1.21D+00 1.06D+00 1.27D+00 1.39D+00 + CP: 1.29D+00 1.07D+00 + E= -210.352853669618 Delta-E= -0.000000000188 Rises=F Damp=F + DIIS: error= 1.90D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.352853669618 IErMin= 8 ErrMin= 1.90D-07 + ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-11 BMatP= 1.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.293D-03 0.475D-02 0.125D-02-0.168D-01-0.680D-01-0.235D-01 + Coeff-Com: 0.283D+00 0.820D+00 + Coeff: -0.293D-03 0.475D-02 0.125D-02-0.168D-01-0.680D-01-0.235D-01 + Coeff: 0.283D+00 0.820D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.63D-08 MaxDP=9.75D-07 DE=-1.88D-10 OVMax= 5.15D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.25D-08 CP: 1.00D+00 1.20D+00 1.06D+00 1.27D+00 1.41D+00 + CP: 1.35D+00 1.27D+00 1.26D+00 + E= -210.352853669658 Delta-E= -0.000000000040 Rises=F Damp=F + DIIS: error= 8.18D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.352853669658 IErMin= 9 ErrMin= 8.18D-08 + ErrMax= 8.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-12 BMatP= 1.50D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.819D-06-0.544D-03 0.928D-03 0.735D-02 0.178D-02-0.512D-01 + Coeff-Com: -0.106D+00 0.357D-01 0.111D+01 + Coeff: 0.819D-06-0.544D-03 0.928D-03 0.735D-02 0.178D-02-0.512D-01 + Coeff: -0.106D+00 0.357D-01 0.111D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.15D-08 MaxDP=4.64D-07 DE=-4.00D-11 OVMax= 2.56D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.48D-09 CP: 1.00D+00 1.20D+00 1.06D+00 1.27D+00 1.41D+00 + CP: 1.36D+00 1.34D+00 1.53D+00 1.40D+00 + E= -210.352853669663 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 1.69D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.352853669663 IErMin=10 ErrMin= 1.69D-08 + ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-14 BMatP= 1.25D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.320D-04-0.621D-03-0.177D-04 0.303D-02 0.716D-02-0.457D-02 + Coeff-Com: -0.436D-01-0.773D-01 0.158D+00 0.957D+00 + Coeff: 0.320D-04-0.621D-03-0.177D-04 0.303D-02 0.716D-02-0.457D-02 + Coeff: -0.436D-01-0.773D-01 0.158D+00 0.957D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.61D-09 MaxDP=1.67D-07 DE=-4.77D-12 OVMax= 6.37D-07 + + SCF Done: E(RwB97XD) = -210.352853670 A.U. after 10 cycles + NFock= 10 Conv=0.36D-08 -V/T= 2.0035 + KE= 2.096158534923D+02 PE=-7.435740218974D+02 EE= 1.978398909183D+02 + Leave Link 502 at Thu Aug 8 22:41:14 2024, MaxMem= 939524096 cpu: 460.1 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19332759D+02 + + Leave Link 801 at Thu Aug 8 22:41:14 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 22:41:15 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 22:41:15 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 22:42:06 2024, MaxMem= 939524096 cpu: 513.2 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.63D-02 1.01D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.59D-02 6.75D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 1.01D-03 6.62D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.11D-05 6.75D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.47D-08 5.42D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.76D-10 2.95D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.91D-12 2.26D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.74D-14 2.31D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 7.27D-16 3.26D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 22:45:30 2024, MaxMem= 939524096 cpu: 2006.4 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 22:45:30 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 22:45:30 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 22:47:44 2024, MaxMem= 939524096 cpu: 1334.1 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.29825516D-01 5.89041228D-03-4.77369750D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.011282457 0.000612588 0.000711493 + 2 1 0.001150203 0.000137268 0.000093748 + 3 1 0.000560938 -0.000105117 0.000080175 + 4 7 0.014203424 0.000733725 -0.000679918 + 5 1 0.000678573 -0.000074670 -0.000095753 + 6 1 -0.001240509 -0.000085756 0.000958004 + 7 6 -0.012599359 -0.000594631 0.000355586 + 8 1 -0.000304388 0.000138016 -0.000267724 + 9 1 -0.001923557 -0.000468249 -0.000651827 + 10 8 -0.011041809 -0.000868373 0.000947907 + 11 1 -0.000765972 0.000575199 -0.001451692 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.014203424 RMS 0.004355024 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.177834D+00 + 2 -0.121272D+00 0.898973D+00 + 3 -0.239424D-01 -0.220525D-01 0.638808D+00 + 4 -0.441588D-01 0.573850D-02 -0.424487D-02 0.292388D-01 + 5 0.541571D-02 -0.108995D+00 0.100680D+00 -0.101952D-01 0.132175D+00 + 6 -0.486740D-02 0.106571D+00 -0.272544D+00 0.684216D-02 -0.122599D+00 + 7 -0.548203D-01 0.186102D-01 0.296617D-01 0.791874D-02 0.283849D-03 + 8 0.174483D-01 -0.114988D+00 -0.966450D-01 -0.102422D-02 0.877262D-02 + 9 0.290256D-01 -0.100847D+00 -0.250837D+00 0.386880D-02 -0.134073D-01 + 10 -0.646535D-01 0.879258D-01 0.758951D-02 -0.758039D-02 0.167727D-02 + 11 0.964720D-01 -0.644865D+00 -0.294532D-01 0.175975D-02 -0.270863D-01 + 12 -0.651602D-03 0.309370D-01 -0.115219D+00 -0.484939D-02 0.334631D-01 + 13 0.290388D-02 0.566629D-02 -0.613680D-02 0.173496D-01 0.343630D-02 + 14 0.251416D-02 -0.297256D-01 0.482501D-01 0.353954D-02 -0.487612D-02 + 15 0.255751D-02 -0.138101D-01 -0.538153D-02 0.465845D-04 0.194435D-02 + 16 0.448151D-03 0.107275D-01 -0.288119D-03 -0.316051D-03 -0.375225D-03 + 17 0.194762D-02 0.339156D-03 -0.832189D-03 -0.505053D-03 -0.147887D-03 + 18 -0.128957D-04 0.329285D-04 0.172362D-03 -0.121037D-03 0.177322D-03 + 19 -0.514353D-02 -0.268964D-02 0.706849D-03 -0.109625D-03 0.778780D-04 + 20 -0.476134D-02 -0.965031D-02 -0.645407D-03 0.184498D-02 -0.594136D-05 + 21 -0.944202D-03 -0.352448D-02 0.444786D-03 0.984583D-04 0.119683D-03 + 22 0.633077D-03 0.106839D-02 -0.348308D-04 -0.399454D-03 -0.100801D-03 + 23 -0.704572D-04 0.120315D-03 0.245609D-03 -0.133253D-03 0.172667D-05 + 24 0.193790D-04 -0.752376D-04 -0.321965D-04 0.367021D-04 -0.852424D-04 + 25 0.592680D-03 0.964683D-03 0.405000D-03 -0.202939D-03 0.367553D-04 + 26 -0.159019D-03 0.108090D-03 -0.272825D-03 -0.658023D-04 0.157065D-04 + 27 0.230885D-03 0.101748D-02 0.110661D-03 -0.130076D-03 -0.186097D-04 + 28 -0.160179D-01 -0.155701D-01 -0.213256D-02 0.151110D-02 0.649055D-04 + 29 0.818206D-02 0.445699D-02 0.552430D-03 -0.169425D-02 0.745982D-04 + 30 0.199576D-02 0.163857D-02 -0.252846D-02 -0.420922D-03 -0.322345D-03 + 31 0.238261D-02 0.883078D-02 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-0.356778D-03 -0.603669D-03 0.425030D-03 -0.780211D-04 -0.386165D-03 + 26 0.321317D-03 -0.995236D-04 0.387945D-03 -0.102910D-03 -0.212502D-03 + 27 -0.626874D-03 -0.118854D-03 -0.190840D-03 -0.953304D-04 -0.724592D-04 + 28 0.676836D-02 0.255341D-03 -0.447492D-03 0.491565D-03 -0.999601D-04 + 29 -0.641389D-02 -0.147078D-02 0.702136D-03 -0.866967D-03 -0.875969D-03 + 30 -0.230267D-02 0.201407D-02 -0.341103D-03 -0.545033D-03 -0.196543D-03 + 31 -0.135590D-01 -0.750201D-03 0.674103D-03 -0.542337D-03 -0.297592D-03 + 32 -0.149511D-02 0.144740D-03 -0.259877D-03 -0.527235D-03 0.323307D-03 + 33 0.717849D-03 -0.230772D-02 -0.148333D-03 0.554606D-03 -0.308660D-04 + 16 17 18 19 20 + 16 0.260801D+00 + 17 0.118166D+00 0.134551D+00 + 18 0.500715D-01 0.321903D-01 0.619164D-01 + 19 -0.235316D+00 -0.102610D+00 -0.497996D-01 0.608304D+00 + 20 -0.111554D+00 -0.113230D+00 -0.281470D-01 0.118956D-01 0.490052D+00 + 21 -0.489689D-01 -0.259495D-01 -0.634278D-01 0.539297D-03 -0.575002D-02 + 22 -0.814622D-02 0.916294D-02 -0.244165D-01 -0.944562D-01 0.320488D-01 + 23 -0.419412D-02 0.770317D-02 -0.132919D-01 0.290334D-01 -0.707009D-01 + 24 -0.359643D-03 0.155749D-02 -0.458822D-02 -0.867177D-01 0.695015D-01 + 25 -0.162011D-01 0.185950D-02 0.225190D-01 -0.156790D+00 0.173425D-01 + 26 -0.848141D-02 0.330225D-02 0.127543D-01 0.995205D-02 -0.452509D-01 + 27 -0.548975D-02 0.130712D-02 0.659939D-02 0.128627D+00 -0.180475D-01 + 28 0.137064D-01 -0.233939D-01 -0.417521D-03 -0.100238D+00 0.473855D-01 + 29 -0.193563D-04 -0.340434D-01 -0.325397D-02 0.491001D-02 -0.243336D+00 + 30 0.150134D-02 -0.902014D-02 -0.844213D-03 0.120495D-02 -0.170346D-01 + 31 -0.630031D-02 -0.441514D-02 -0.939208D-03 -0.315918D-02 0.122581D-01 + 32 0.139761D-02 0.235469D-02 -0.208143D-03 0.430805D-01 -0.143784D-01 + 33 0.783116D-03 0.386274D-03 0.166438D-02 0.500625D-02 -0.913412D-03 + 21 22 23 24 25 + 21 0.567804D+00 + 22 -0.861805D-01 0.943921D-01 + 23 0.657179D-01 -0.428468D-01 0.948975D-01 + 24 -0.238852D+00 0.959310D-01 -0.789185D-01 0.250597D+00 + 25 0.127652D+00 0.962834D-02 -0.177168D-02 -0.114307D-01 0.166489D+00 + 26 -0.126314D-01 -0.708198D-02 0.267575D-02 0.629464D-02 -0.252933D-01 + 27 -0.203896D+00 0.187176D-01 -0.614897D-03 -0.207505D-01 -0.141941D+00 + 28 0.607200D-02 -0.130271D-03 0.213126D-01 0.187466D-02 -0.260940D-02 + 29 -0.145854D-01 0.732346D-02 -0.315561D-01 0.211877D-02 0.609969D-02 + 30 -0.581692D-01 -0.275368D-02 0.237018D-01 0.139031D-01 0.225986D-02 + 31 0.420378D-02 -0.108610D-02 -0.120640D-02 0.133359D-02 -0.931579D-03 + 32 -0.553177D-02 0.124763D-02 -0.328425D-02 -0.554739D-03 0.121743D-02 + 33 -0.598751D-02 -0.122019D-02 0.309715D-02 -0.442481D-03 0.156415D-02 + 26 27 28 29 30 + 26 0.645739D-01 + 27 0.243296D-01 0.213986D+00 + 28 0.318694D-01 0.231778D-02 0.625802D+00 + 29 -0.206575D-01 -0.781795D-02 -0.116019D+00 0.379315D+00 + 30 -0.257178D-01 0.524796D-02 -0.566103D-01 0.376558D-01 0.338667D-01 + 31 -0.680990D-03 -0.291504D-02 -0.516100D+00 0.898318D-01 0.527104D-01 + 32 -0.504454D-02 0.547004D-03 0.469555D-01 -0.474014D-01 -0.857040D-02 + 33 -0.458509D-02 -0.110397D-02 0.487326D-01 -0.124994D-01 0.481280D-02 + 31 32 33 + 31 0.530226D+00 + 32 -0.901279D-01 0.655792D-01 + 33 -0.523694D-01 0.138961D-01 0.315417D-03 + Leave Link 716 at Thu Aug 8 22:47:44 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 39 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000009030 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000003 at pt 12 + Maximum DWI gradient std dev = 0.000696385 at pt 48 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.352854 + Old End Point Energy = -210.352854 + Corrected End Point Energy = -210.352854 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077119 + New End-Old End Dist. = 0.000044 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 39 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.528830 -0.466483 0.044750 + 2 1 1.561872 -1.012452 0.985850 + 3 1 1.677703 -1.045140 -0.871329 + 4 7 1.335269 0.781743 0.070493 + 5 1 1.324399 1.175007 -0.869789 + 6 1 -0.551072 1.128238 0.285384 + 7 6 -1.448551 0.562496 0.046971 + 8 1 -1.891692 0.967543 -0.866832 + 9 1 -2.144163 0.714775 0.872935 + 10 8 -1.210445 -0.816336 -0.089822 + 11 1 -0.274966 -0.977154 -0.182245 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 2.99432 + # OF POINTS ALONG THE PATH = 39 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 40 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 22:47:44 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.533861 -0.466208 0.045071 + 2 1 0 1.567950 -1.011725 0.986349 + 3 1 0 1.680764 -1.045691 -0.870898 + 4 7 0 1.340665 0.782021 0.070230 + 5 1 0 1.328023 1.174619 -0.870303 + 6 1 0 -0.557628 1.127762 0.290530 + 7 6 0 -1.454141 0.562229 0.047126 + 8 1 0 -1.893234 0.968315 -0.868283 + 9 1 0 -2.154401 0.712288 0.869464 + 10 8 0 -1.214147 -0.816623 -0.089483 + 11 1 0 -0.278960 -0.974132 -0.190278 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088464 0.000000 + 3 H 1.093792 1.860980 0.000000 + 4 N 1.263342 2.026932 2.083728 0.000000 + 5 H 1.890130 2.878337 2.248156 1.019262 0.000000 + 6 H 2.641083 3.095101 3.329146 1.942057 2.214815 + 7 C 3.160039 3.534474 3.640853 2.803531 2.992847 + 8 H 3.825840 4.397728 4.102401 3.372479 3.227857 + 9 H 3.958756 4.103873 4.563753 3.585961 3.920180 + 10 O 2.773525 2.989237 3.007256 3.017985 3.322251 + 11 H 1.897287 2.190192 2.075785 2.403149 2.768025 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.087571 0.000000 + 8 H 1.775419 1.093472 0.000000 + 9 H 1.748561 1.090468 1.775815 0.000000 + 10 O 2.087118 1.406233 2.062448 2.035000 0.000000 + 11 H 2.174119 1.948799 2.615085 2.735752 0.953699 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7642787 4.1085541 3.3456666 + Leave Link 202 at Thu Aug 8 22:47:44 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 125.6005121984 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039556161 Hartrees. + Nuclear repulsion after empirical dispersion term = 125.5965565824 Hartrees. + Leave Link 301 at Thu Aug 8 22:47:44 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.23D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 22:47:45 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 22:47:45 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000265 0.000014 -0.000209 + Rot= 1.000000 -0.000120 0.000068 -0.000057 Ang= -0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.430906440015 + Leave Link 401 at Thu Aug 8 22:47:47 2024, MaxMem= 939524096 cpu: 16.6 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.353404613628 + DIIS: error= 3.28D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.353404613628 IErMin= 1 ErrMin= 3.28D-04 + ErrMax= 3.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-05 BMatP= 2.99D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.28D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.580 Goal= None Shift= 0.000 + RMSDP=2.96D-05 MaxDP=9.50D-04 OVMax= 1.68D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.95D-05 CP: 1.00D+00 + E= -210.353431050673 Delta-E= -0.000026437045 Rises=F Damp=F + DIIS: error= 3.53D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.353431050673 IErMin= 2 ErrMin= 3.53D-05 + ErrMax= 3.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-07 BMatP= 2.99D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.607D-01 0.106D+01 + Coeff: -0.607D-01 0.106D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.44D-06 MaxDP=2.66D-04 DE=-2.64D-05 OVMax= 5.25D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.43D-06 CP: 1.00D+00 1.16D+00 + E= -210.353432266703 Delta-E= -0.000001216029 Rises=F Damp=F + DIIS: error= 2.77D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.353432266703 IErMin= 3 ErrMin= 2.77D-05 + ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-07 BMatP= 9.72D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.489D-01 0.467D+00 0.582D+00 + Coeff: -0.489D-01 0.467D+00 0.582D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.82D-06 MaxDP=1.35D-04 DE=-1.22D-06 OVMax= 2.12D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.55D-06 CP: 1.00D+00 1.18D+00 8.77D-01 + E= -210.353432680174 Delta-E= -0.000000413471 Rises=F Damp=F + DIIS: error= 9.57D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.353432680174 IErMin= 4 ErrMin= 9.57D-06 + ErrMax= 9.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-08 BMatP= 5.58D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.187D-02-0.548D-01 0.167D+00 0.890D+00 + Coeff: -0.187D-02-0.548D-01 0.167D+00 0.890D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.87D-07 MaxDP=3.71D-05 DE=-4.13D-07 OVMax= 9.77D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.36D-07 CP: 1.00D+00 1.20D+00 1.03D+00 1.12D+00 + E= -210.353432733710 Delta-E= -0.000000053536 Rises=F Damp=F + DIIS: error= 2.99D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.353432733710 IErMin= 5 ErrMin= 2.99D-06 + ErrMax= 2.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-09 BMatP= 4.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.343D-02-0.582D-01 0.391D-02 0.260D+00 0.791D+00 + Coeff: 0.343D-02-0.582D-01 0.391D-02 0.260D+00 0.791D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.16D-07 MaxDP=1.58D-05 DE=-5.35D-08 OVMax= 3.50D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.92D-07 CP: 1.00D+00 1.20D+00 1.06D+00 1.22D+00 1.16D+00 + E= -210.353432738852 Delta-E= -0.000000005142 Rises=F Damp=F + DIIS: error= 1.18D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.353432738852 IErMin= 6 ErrMin= 1.18D-06 + ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-10 BMatP= 3.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.156D-02-0.178D-01-0.156D-01 0.587D-02 0.291D+00 0.735D+00 + Coeff: 0.156D-02-0.178D-01-0.156D-01 0.587D-02 0.291D+00 0.735D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.23D-07 MaxDP=6.62D-06 DE=-5.14D-09 OVMax= 1.36D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.05D-08 CP: 1.00D+00 1.21D+00 1.07D+00 1.24D+00 1.32D+00 + CP: 1.11D+00 + E= -210.353432739668 Delta-E= -0.000000000816 Rises=F Damp=F + DIIS: error= 5.05D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.353432739668 IErMin= 7 ErrMin= 5.05D-07 + ErrMax= 5.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 5.12D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.463D-05 0.341D-02-0.566D-02-0.428D-01-0.337D-01 0.297D+00 + Coeff-Com: 0.782D+00 + Coeff: -0.463D-05 0.341D-02-0.566D-02-0.428D-01-0.337D-01 0.297D+00 + Coeff: 0.782D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.18D-08 MaxDP=3.27D-06 DE=-8.16D-10 OVMax= 8.52D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.93D-08 CP: 1.00D+00 1.21D+00 1.07D+00 1.25D+00 1.39D+00 + CP: 1.28D+00 1.07D+00 + E= -210.353432739854 Delta-E= -0.000000000185 Rises=F Damp=F + DIIS: error= 1.91D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.353432739854 IErMin= 8 ErrMin= 1.91D-07 + ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 1.01D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.279D-03 0.452D-02 0.103D-02-0.161D-01-0.660D-01-0.230D-01 + Coeff-Com: 0.280D+00 0.819D+00 + Coeff: -0.279D-03 0.452D-02 0.103D-02-0.161D-01-0.660D-01-0.230D-01 + Coeff: 0.280D+00 0.819D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.60D-08 MaxDP=1.01D-06 DE=-1.85D-10 OVMax= 4.93D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.23D-08 CP: 1.00D+00 1.21D+00 1.07D+00 1.26D+00 1.41D+00 + CP: 1.34D+00 1.26D+00 1.26D+00 + E= -210.353432739887 Delta-E= -0.000000000033 Rises=F Damp=F + DIIS: error= 8.33D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.353432739887 IErMin= 9 ErrMin= 8.33D-08 + ErrMax= 8.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 1.44D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.176D-05-0.471D-03 0.977D-03 0.691D-02 0.106D-02-0.486D-01 + Coeff-Com: -0.104D+00 0.321D-01 0.111D+01 + Coeff: -0.176D-05-0.471D-03 0.977D-03 0.691D-02 0.106D-02-0.486D-01 + Coeff: -0.104D+00 0.321D-01 0.111D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.11D-08 MaxDP=4.43D-07 DE=-3.30D-11 OVMax= 2.49D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.35D-09 CP: 1.00D+00 1.21D+00 1.07D+00 1.26D+00 1.42D+00 + CP: 1.35D+00 1.32D+00 1.52D+00 1.40D+00 + E= -210.353432739900 Delta-E= -0.000000000013 Rises=F Damp=F + DIIS: error= 1.75D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.353432739900 IErMin=10 ErrMin= 1.75D-08 + ErrMax= 1.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-14 BMatP= 1.19D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.307D-04-0.589D-03 0.531D-05 0.284D-02 0.691D-02-0.373D-02 + Coeff-Com: -0.425D-01-0.800D-01 0.146D+00 0.971D+00 + Coeff: 0.307D-04-0.589D-03 0.531D-05 0.284D-02 0.691D-02-0.373D-02 + Coeff: -0.425D-01-0.800D-01 0.146D+00 0.971D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.63D-09 MaxDP=1.65D-07 DE=-1.32D-11 OVMax= 6.58D-07 + + SCF Done: E(RwB97XD) = -210.353432740 A.U. after 10 cycles + NFock= 10 Conv=0.36D-08 -V/T= 2.0035 + KE= 2.096119664971D+02 PE=-7.432344015667D+02 EE= 1.976724457473D+02 + Leave Link 502 at Thu Aug 8 22:48:31 2024, MaxMem= 939524096 cpu: 429.9 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19293122D+02 + + Leave Link 801 at Thu Aug 8 22:48:31 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 22:48:32 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 22:48:32 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 22:49:21 2024, MaxMem= 939524096 cpu: 492.5 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.62D-02 1.01D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.58D-02 6.76D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 1.01D-03 6.65D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.11D-05 6.73D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.49D-08 5.39D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.76D-10 2.96D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.89D-12 2.27D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.73D-14 2.33D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 7.36D-16 3.07D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 22:52:37 2024, MaxMem= 939524096 cpu: 1926.9 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 22:52:37 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 22:52:37 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 22:54:47 2024, MaxMem= 939524096 cpu: 1293.7 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.28460453D-01 5.11222180D-03-4.81470463D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.010933199 0.000596136 0.000701989 + 2 1 0.001105002 0.000132823 0.000091249 + 3 1 0.000573914 -0.000097898 0.000082101 + 4 7 0.013603734 0.000701167 -0.000678451 + 5 1 0.000666303 -0.000070152 -0.000092557 + 6 1 -0.001189741 -0.000095008 0.000947934 + 7 6 -0.012107876 -0.000578919 0.000334444 + 8 1 -0.000264789 0.000144751 -0.000261840 + 9 1 -0.001861389 -0.000455352 -0.000647512 + 10 8 -0.010687704 -0.000832070 0.001041304 + 11 1 -0.000770651 0.000554523 -0.001518661 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.013603734 RMS 0.004196968 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.177614D+00 + 2 -0.120905D+00 0.899541D+00 + 3 -0.229422D-01 -0.222801D-01 0.639013D+00 + 4 -0.442648D-01 0.577310D-02 -0.448997D-02 0.291925D-01 + 5 0.550232D-02 -0.108956D+00 0.100666D+00 -0.103206D-01 0.132111D+00 + 6 -0.515973D-02 0.106554D+00 -0.272715D+00 0.710585D-02 -0.122560D+00 + 7 -0.548084D-01 0.184327D-01 0.292042D-01 0.796098D-02 0.270307D-03 + 8 0.172333D-01 -0.115090D+00 -0.967182D-01 -0.981711D-03 0.877152D-02 + 9 0.285478D-01 -0.100890D+00 -0.250645D+00 0.381422D-02 -0.134420D-01 + 10 -0.644138D-01 0.880687D-01 0.738410D-02 -0.761458D-02 0.170750D-02 + 11 0.962896D-01 -0.645443D+00 -0.291689D-01 0.180245D-02 -0.270559D-01 + 12 -0.821143D-03 0.311564D-01 -0.115248D+00 -0.486412D-02 0.334773D-01 + 13 0.288751D-02 0.564081D-02 -0.617077D-02 0.173815D-01 0.342959D-02 + 14 0.259505D-02 -0.297136D-01 0.482690D-01 0.354316D-02 -0.487307D-02 + 15 0.254577D-02 -0.138206D-01 -0.541710D-02 0.363357D-04 0.194731D-02 + 16 0.439147D-03 0.102944D-01 -0.261100D-03 -0.317996D-03 -0.364597D-03 + 17 0.188051D-02 0.294674D-03 -0.820531D-03 -0.485536D-03 -0.143095D-03 + 18 -0.176511D-04 0.190956D-04 0.175520D-03 -0.117394D-03 0.175989D-03 + 19 -0.490497D-02 -0.254317D-02 0.708901D-03 -0.105897D-03 0.787561D-04 + 20 -0.463641D-02 -0.926814D-02 -0.637007D-03 0.178850D-02 -0.109153D-04 + 21 -0.932190D-03 -0.342415D-02 0.406600D-03 0.105492D-03 0.116615D-03 + 22 0.616963D-03 0.101961D-02 -0.302965D-04 -0.383711D-03 -0.984932D-04 + 23 -0.739167D-04 0.106776D-03 0.238658D-03 -0.130871D-03 0.117335D-05 + 24 0.220038D-04 -0.637844D-04 -0.317639D-04 0.330357D-04 -0.847625D-04 + 25 0.581627D-03 0.903727D-03 0.398132D-03 -0.196296D-03 0.369581D-04 + 26 -0.158251D-03 0.902257D-04 -0.269270D-03 -0.659928D-04 0.163810D-04 + 27 0.231492D-03 0.991382D-03 0.113764D-03 -0.127991D-03 -0.178340D-04 + 28 -0.154220D-01 -0.150651D-01 -0.213036D-02 0.144221D-02 0.551153D-04 + 29 0.792762D-02 0.421132D-02 0.531684D-03 -0.163628D-02 0.744502D-04 + 30 0.204336D-02 0.163041D-02 -0.247068D-02 -0.398269D-03 -0.309557D-03 + 31 0.167497D-02 0.838058D-02 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-0.792169D-01 0.251106D+00 + 25 0.127952D+00 0.960886D-02 -0.174223D-02 -0.112835D-01 0.168239D+00 + 26 -0.122375D-01 -0.713175D-02 0.266593D-02 0.629541D-02 -0.251007D-01 + 27 -0.202750D+00 0.188561D-01 -0.587613D-03 -0.207162D-01 -0.142257D+00 + 28 0.643002D-02 -0.117704D-03 0.210939D-01 0.183347D-02 -0.274356D-02 + 29 -0.142627D-01 0.742812D-02 -0.316004D-01 0.212865D-02 0.613757D-02 + 30 -0.582773D-01 -0.279070D-02 0.237990D-01 0.139216D-01 0.228806D-02 + 31 0.420236D-02 -0.105536D-02 -0.115966D-02 0.129612D-02 -0.862205D-03 + 32 -0.599326D-02 0.123079D-02 -0.319508D-02 -0.521932D-03 0.122483D-02 + 33 -0.593525D-02 -0.122315D-02 0.304173D-02 -0.427915D-03 0.155485D-02 + 26 27 28 29 30 + 26 0.644631D-01 + 27 0.238490D-01 0.212737D+00 + 28 0.320536D-01 0.232278D-02 0.625507D+00 + 29 -0.204140D-01 -0.769099D-02 -0.114706D+00 0.378660D+00 + 30 -0.256312D-01 0.515390D-02 -0.617987D-01 0.377337D-01 0.352273D-01 + 31 -0.647712D-03 -0.291386D-02 -0.516529D+00 0.883083D-01 0.575108D-01 + 32 -0.511980D-02 0.541658D-03 0.450826D-01 -0.470569D-01 -0.862497D-02 + 33 -0.456397D-02 -0.107661D-02 0.535442D-01 -0.130221D-01 0.359777D-02 + 31 32 33 + 31 0.531745D+00 + 32 -0.883138D-01 0.652322D-01 + 33 -0.571729D-01 0.143982D-01 0.153369D-02 + Leave Link 716 at Thu Aug 8 22:54:47 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 40 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000009613 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000006 at pt 45 + Maximum DWI gradient std dev = 0.000812809 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.353433 + Old End Point Energy = -210.353433 + Corrected End Point Energy = -210.353433 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077119 + New End-Old End Dist. = 0.000050 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 40 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.533861 -0.466208 0.045070 + 2 1 1.567952 -1.011724 0.986349 + 3 1 1.680764 -1.045691 -0.870897 + 4 7 1.340665 0.782021 0.070230 + 5 1 1.328024 1.174619 -0.870302 + 6 1 -0.557625 1.127758 0.290527 + 7 6 -1.454143 0.562229 0.047126 + 8 1 -1.893233 0.968312 -0.868277 + 9 1 -2.154394 0.712288 0.869458 + 10 8 -1.214146 -0.816623 -0.089483 + 11 1 -0.278981 -0.974130 -0.190272 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 3.07144 + # OF POINTS ALONG THE PATH = 40 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 41 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 22:54:47 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.538897 -0.465932 0.045398 + 2 1 0 1.573977 -1.010999 0.986850 + 3 1 0 1.683996 -1.046221 -0.870441 + 4 7 0 1.346002 0.782295 0.069959 + 5 1 0 1.331702 1.174242 -0.870816 + 6 1 0 -0.564123 1.127205 0.295779 + 7 6 0 -1.459691 0.561962 0.047277 + 8 1 0 -1.894612 0.969146 -0.869744 + 9 1 0 -2.164627 0.709790 0.865899 + 10 8 0 -1.217847 -0.816909 -0.089100 + 11 1 0 -0.283119 -0.971119 -0.198949 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088421 0.000000 + 3 H 1.093869 1.860881 0.000000 + 4 N 1.263282 2.026959 2.083761 0.000000 + 5 H 1.890119 2.878350 2.248236 1.019257 0.000000 + 6 H 2.650182 3.101768 3.337347 1.954107 2.226501 + 7 C 3.169873 3.544029 3.648455 2.814423 3.001609 + 8 H 3.832221 4.404432 4.107084 3.379280 3.232827 + 9 H 3.971351 4.117390 4.572783 3.600457 3.931438 + 10 O 2.782249 2.998269 3.013929 3.025900 3.328057 + 11 H 1.906479 2.203751 2.079924 2.408487 2.767965 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.087794 0.000000 + 8 H 1.775846 1.093564 0.000000 + 9 H 1.749538 1.090381 1.775564 0.000000 + 10 O 2.086879 1.406546 2.063349 2.034508 0.000000 + 11 H 2.174093 1.948149 2.609886 2.738508 0.953710 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7654399 4.0810456 3.3276025 + Leave Link 202 at Thu Aug 8 22:54:47 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 125.4329482870 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039596350 Hartrees. + Nuclear repulsion after empirical dispersion term = 125.4289886520 Hartrees. + Leave Link 301 at Thu Aug 8 22:54:47 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.24D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 22:54:48 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 22:54:48 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000258 0.000013 -0.000226 + Rot= 1.000000 -0.000128 0.000069 -0.000055 Ang= -0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.431698609263 + Leave Link 401 at Thu Aug 8 22:54:49 2024, MaxMem= 939524096 cpu: 16.2 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.353963052869 + DIIS: error= 3.38D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.353963052869 IErMin= 1 ErrMin= 3.38D-04 + ErrMax= 3.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-05 BMatP= 3.21D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.38D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.579 Goal= None Shift= 0.000 + RMSDP=3.08D-05 MaxDP=1.08D-03 OVMax= 1.78D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.08D-05 CP: 1.00D+00 + E= -210.353991298608 Delta-E= -0.000028245740 Rises=F Damp=F + DIIS: error= 3.63D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.353991298608 IErMin= 2 ErrMin= 3.63D-05 + ErrMax= 3.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 3.21D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.630D-01 0.106D+01 + Coeff: -0.630D-01 0.106D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.66D-06 MaxDP=2.88D-04 DE=-2.82D-05 OVMax= 5.49D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.52D-06 CP: 1.00D+00 1.16D+00 + E= -210.353992567529 Delta-E= -0.000001268920 Rises=F Damp=F + DIIS: error= 2.78D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.353992567529 IErMin= 3 ErrMin= 2.78D-05 + ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-07 BMatP= 1.02D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.486D-01 0.463D+00 0.585D+00 + Coeff: -0.486D-01 0.463D+00 0.585D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.86D-06 MaxDP=1.37D-04 DE=-1.27D-06 OVMax= 2.09D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.58D-06 CP: 1.00D+00 1.19D+00 8.81D-01 + E= -210.353992986320 Delta-E= -0.000000418791 Rises=F Damp=F + DIIS: error= 9.96D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.353992986320 IErMin= 4 ErrMin= 9.96D-06 + ErrMax= 9.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-08 BMatP= 5.66D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.179D-02-0.535D-01 0.175D+00 0.881D+00 + Coeff: -0.179D-02-0.535D-01 0.175D+00 0.881D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.00D-06 MaxDP=3.88D-05 DE=-4.19D-07 OVMax= 9.38D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.48D-07 CP: 1.00D+00 1.20D+00 1.03D+00 1.10D+00 + E= -210.353993041720 Delta-E= -0.000000055400 Rises=F Damp=F + DIIS: error= 2.96D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.353993041720 IErMin= 5 ErrMin= 2.96D-06 + ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 4.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.334D-02-0.568D-01 0.720D-02 0.258D+00 0.789D+00 + Coeff: 0.334D-02-0.568D-01 0.720D-02 0.258D+00 0.789D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.21D-07 MaxDP=1.67D-05 DE=-5.54D-08 OVMax= 3.31D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.96D-07 CP: 1.00D+00 1.20D+00 1.06D+00 1.20D+00 1.16D+00 + E= -210.353993046819 Delta-E= -0.000000005099 Rises=F Damp=F + DIIS: error= 1.14D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.353993046819 IErMin= 6 ErrMin= 1.14D-06 + ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-10 BMatP= 3.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D-02-0.181D-01-0.153D-01 0.774D-02 0.300D+00 0.724D+00 + Coeff: 0.157D-02-0.181D-01-0.153D-01 0.774D-02 0.300D+00 0.724D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.26D-07 MaxDP=7.09D-06 DE=-5.10D-09 OVMax= 1.32D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.11D-08 CP: 1.00D+00 1.21D+00 1.07D+00 1.23D+00 1.32D+00 + CP: 1.10D+00 + E= -210.353993047642 Delta-E= -0.000000000823 Rises=F Damp=F + DIIS: error= 4.95D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.353993047642 IErMin= 7 ErrMin= 4.95D-07 + ErrMax= 4.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-11 BMatP= 5.44D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.172D-04 0.293D-02-0.601D-02-0.408D-01-0.280D-01 0.288D+00 + Coeff-Com: 0.784D+00 + Coeff: 0.172D-04 0.293D-02-0.601D-02-0.408D-01-0.280D-01 0.288D+00 + Coeff: 0.784D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.25D-08 MaxDP=3.58D-06 DE=-8.23D-10 OVMax= 8.09D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.88D-08 CP: 1.00D+00 1.21D+00 1.07D+00 1.24D+00 1.39D+00 + CP: 1.27D+00 1.06D+00 + E= -210.353993047816 Delta-E= -0.000000000175 Rises=F Damp=F + DIIS: error= 1.89D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.353993047816 IErMin= 8 ErrMin= 1.89D-07 + ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 9.81D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.264D-03 0.428D-02 0.804D-03-0.155D-01-0.635D-01-0.220D-01 + Coeff-Com: 0.278D+00 0.818D+00 + Coeff: -0.264D-03 0.428D-02 0.804D-03-0.155D-01-0.635D-01-0.220D-01 + Coeff: 0.278D+00 0.818D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.57D-08 MaxDP=1.15D-06 DE=-1.75D-10 OVMax= 4.67D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.19D-08 CP: 1.00D+00 1.21D+00 1.07D+00 1.24D+00 1.42D+00 + CP: 1.33D+00 1.25D+00 1.25D+00 + E= -210.353993047849 Delta-E= -0.000000000033 Rises=F Damp=F + DIIS: error= 8.43D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.353993047849 IErMin= 9 ErrMin= 8.43D-08 + ErrMax= 8.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 1.38D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.445D-05-0.393D-03 0.101D-02 0.640D-02 0.308D-03-0.457D-01 + Coeff-Com: -0.101D+00 0.295D-01 0.111D+01 + Coeff: -0.445D-05-0.393D-03 0.101D-02 0.640D-02 0.308D-03-0.457D-01 + Coeff: -0.101D+00 0.295D-01 0.111D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.07D-08 MaxDP=4.15D-07 DE=-3.27D-11 OVMax= 2.40D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.19D-09 CP: 1.00D+00 1.21D+00 1.07D+00 1.24D+00 1.42D+00 + CP: 1.34D+00 1.31D+00 1.51D+00 1.40D+00 + E= -210.353993047854 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 1.85D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.353993047854 IErMin=10 ErrMin= 1.85D-08 + ErrMax= 1.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-14 BMatP= 1.11D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.292D-04-0.555D-03 0.264D-04 0.266D-02 0.663D-02-0.298D-02 + Coeff-Com: -0.412D-01-0.825D-01 0.132D+00 0.986D+00 + Coeff: 0.292D-04-0.555D-03 0.264D-04 0.266D-02 0.663D-02-0.298D-02 + Coeff: -0.412D-01-0.825D-01 0.132D+00 0.986D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.62D-09 MaxDP=1.57D-07 DE=-4.72D-12 OVMax= 6.77D-07 + + SCF Done: E(RwB97XD) = -210.353993048 A.U. after 10 cycles + NFock= 10 Conv=0.36D-08 -V/T= 2.0036 + KE= 2.096080980898D+02 PE=-7.428975148397D+02 EE= 1.975064350500D+02 + Leave Link 502 at Thu Aug 8 22:55:37 2024, MaxMem= 939524096 cpu: 452.0 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19249993D+02 + + Leave Link 801 at Thu Aug 8 22:55:37 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 22:55:37 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 22:55:37 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 22:56:26 2024, MaxMem= 939524096 cpu: 487.9 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.61D-02 1.01D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.57D-02 6.76D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 1.01D-03 6.68D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.11D-05 6.71D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.51D-08 5.35D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.75D-10 2.97D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.87D-12 2.32D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.73D-14 2.33D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 7.45D-16 3.10D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 22:59:39 2024, MaxMem= 939524096 cpu: 1899.1 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 22:59:39 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 22:59:39 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 23:01:50 2024, MaxMem= 939524096 cpu: 1303.5 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.27030615D-01 4.31990736D-03-4.85885735D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.010582766 0.000580509 0.000693322 + 2 1 0.001058597 0.000128233 0.000088844 + 3 1 0.000585286 -0.000090949 0.000083828 + 4 7 0.013009490 0.000669895 -0.000676154 + 5 1 0.000654588 -0.000065944 -0.000089608 + 6 1 -0.001143138 -0.000106042 0.000934402 + 7 6 -0.011618421 -0.000558853 0.000315669 + 8 1 -0.000227207 0.000150488 -0.000255360 + 9 1 -0.001798577 -0.000441883 -0.000642071 + 10 8 -0.010324801 -0.000801643 0.001131043 + 11 1 -0.000778585 0.000536188 -0.001583915 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.013009490 RMS 0.004039230 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.177389D+00 + 2 -0.120571D+00 0.900083D+00 + 3 -0.220042D-01 -0.225309D-01 0.639213D+00 + 4 -0.443672D-01 0.580206D-02 -0.471901D-02 0.291456D-01 + 5 0.558282D-02 -0.108919D+00 0.100657D+00 -0.104391D-01 0.132050D+00 + 6 -0.543654D-02 0.106542D+00 -0.272889D+00 0.735170D-02 -0.122525D+00 + 7 -0.548050D-01 0.182735D-01 0.287817D-01 0.800173D-02 0.257419D-03 + 8 0.170337D-01 -0.115187D+00 -0.967849D-01 -0.941037D-03 0.876990D-02 + 9 0.281044D-01 -0.100924D+00 -0.250443D+00 0.376335D-02 -0.134770D-01 + 10 -0.641919D-01 0.882188D-01 0.719301D-02 -0.765341D-02 0.173416D-02 + 11 0.961256D-01 -0.645986D+00 -0.288752D-01 0.184597D-02 -0.270241D-01 + 12 -0.982588D-03 0.313842D-01 -0.115276D+00 -0.488020D-02 0.334903D-01 + 13 0.286956D-02 0.562033D-02 -0.620716D-02 0.174108D-01 0.342419D-02 + 14 0.267013D-02 -0.297002D-01 0.482864D-01 0.354754D-02 -0.486970D-02 + 15 0.253593D-02 -0.138304D-01 -0.545282D-02 0.274567D-04 0.195081D-02 + 16 0.421029D-03 0.988380D-02 -0.234179D-03 -0.309967D-03 -0.352804D-03 + 17 0.182114D-02 0.251984D-03 -0.808646D-03 -0.468080D-03 -0.138979D-03 + 18 -0.189562D-04 0.544867D-05 0.179111D-03 -0.115117D-03 0.174571D-03 + 19 -0.468125D-02 -0.240371D-02 0.713962D-03 -0.104208D-03 0.793971D-04 + 20 -0.450684D-02 -0.889776D-02 -0.630833D-03 0.173305D-02 -0.156701D-04 + 21 -0.917922D-03 -0.332622D-02 0.369117D-03 0.111997D-03 0.113730D-03 + 22 0.600873D-03 0.973445D-03 -0.257165D-04 -0.368452D-03 -0.963020D-04 + 23 -0.775113D-04 0.934536D-04 0.231969D-03 -0.128489D-03 0.000000D+00 + 24 0.247042D-04 -0.524772D-04 -0.312780D-04 0.295669D-04 -0.843126D-04 + 25 0.570358D-03 0.845689D-03 0.391675D-03 -0.189788D-03 0.371079D-04 + 26 -0.157707D-03 0.727655D-04 -0.265623D-03 -0.660604D-04 0.170357D-04 + 27 0.231448D-03 0.965671D-03 0.116908D-03 -0.125915D-03 -0.170829D-04 + 28 -0.148217D-01 -0.145619D-01 -0.212913D-02 0.137311D-02 0.452977D-04 + 29 0.767830D-02 0.397346D-02 0.513509D-03 -0.157972D-02 0.743009D-04 + 30 0.209024D-02 0.162419D-02 -0.241282D-02 -0.376360D-03 -0.296954D-03 + 31 0.101616D-02 0.791920D-02 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0.915658D-02 -0.244508D-01 -0.929665D-01 0.313274D-01 + 23 -0.413311D-02 0.773898D-02 -0.132948D-01 0.285595D-01 -0.711312D-01 + 24 -0.454348D-03 0.169152D-02 -0.488068D-02 -0.850610D-01 0.698834D-01 + 25 -0.162740D-01 0.181973D-02 0.221833D-01 -0.160038D+00 0.168866D-01 + 26 -0.860229D-02 0.324795D-02 0.126880D-01 0.935733D-02 -0.452755D-01 + 27 -0.577883D-02 0.133481D-02 0.687174D-02 0.129287D+00 -0.174069D-01 + 28 0.135600D-01 -0.233432D-01 -0.291745D-03 -0.999174D-01 0.479179D-01 + 29 0.608299D-03 -0.341394D-01 -0.338440D-02 0.490937D-02 -0.243205D+00 + 30 0.163415D-02 -0.943824D-02 -0.713782D-03 0.182969D-02 -0.170269D-01 + 31 -0.580584D-02 -0.420415D-02 -0.933519D-03 -0.406771D-02 0.113588D-01 + 32 0.123267D-02 0.225844D-02 -0.245875D-03 0.432393D-01 -0.142041D-01 + 33 0.879359D-03 0.467790D-03 0.160751D-02 0.502796D-02 -0.908784D-03 + 21 22 23 24 25 + 21 0.568062D+00 + 22 -0.846301D-01 0.926529D-01 + 23 0.661982D-01 -0.421573D-01 0.952391D-01 + 24 -0.239706D+00 0.941967D-01 -0.795297D-01 0.251616D+00 + 25 0.128239D+00 0.958681D-02 -0.171366D-02 -0.111337D-01 0.170010D+00 + 26 -0.118402D-01 -0.718386D-02 0.265553D-02 0.629655D-02 -0.249006D-01 + 27 -0.201581D+00 0.189954D-01 -0.561892D-03 -0.206757D-01 -0.142556D+00 + 28 0.680773D-02 -0.100950D-03 0.208673D-01 0.178979D-02 -0.287932D-02 + 29 -0.139096D-01 0.752990D-02 -0.316508D-01 0.213975D-02 0.616807D-02 + 30 -0.584022D-01 -0.282597D-02 0.239025D-01 0.139384D-01 0.231717D-02 + 31 0.419910D-02 -0.102448D-02 -0.111334D-02 0.125834D-02 -0.790287D-03 + 32 -0.649001D-02 0.121244D-02 -0.309970D-02 -0.487472D-03 0.123248D-02 + 33 -0.587880D-02 -0.122623D-02 0.298234D-02 -0.411852D-03 0.154223D-02 + 26 27 28 29 30 + 26 0.643546D-01 + 27 0.233687D-01 0.211462D+00 + 28 0.322400D-01 0.232929D-02 0.624978D+00 + 29 -0.201644D-01 -0.755954D-02 -0.113338D+00 0.378062D+00 + 30 -0.255490D-01 0.505382D-02 -0.673740D-01 0.377991D-01 0.368208D-01 + 31 -0.613877D-03 -0.291182D-02 -0.516730D+00 0.867505D-01 0.626702D-01 + 32 -0.519856D-02 0.535607D-03 0.431835D-01 -0.467520D-01 -0.865839D-02 + 33 -0.453946D-02 -0.104629D-02 0.587180D-01 -0.135703D-01 0.217060D-02 + 31 32 33 + 31 0.532922D+00 + 32 -0.864471D-01 0.649420D-01 + 33 -0.623020D-01 0.149150D-01 0.295397D-02 + Leave Link 716 at Thu Aug 8 23:01:50 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 41 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000010105 + Cycle 3 NS= 96 Truncation Error = 0.000000004 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000005 at pt 70 + Maximum DWI gradient std dev = 0.000999791 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.353993 + Old End Point Energy = -210.353993 + Corrected End Point Energy = -210.353993 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077119 + New End-Old End Dist. = 0.000057 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 41 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.538897 -0.465932 0.045397 + 2 1 1.573979 -1.010998 0.986850 + 3 1 1.683996 -1.046220 -0.870440 + 4 7 1.346002 0.782295 0.069958 + 5 1 1.331703 1.174242 -0.870815 + 6 1 -0.564123 1.127201 0.295776 + 7 6 -1.459692 0.561962 0.047277 + 8 1 -1.894611 0.969144 -0.869738 + 9 1 -2.164620 0.709791 0.865893 + 10 8 -1.217845 -0.816909 -0.089100 + 11 1 -0.283144 -0.971116 -0.198940 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 3.14856 + # OF POINTS ALONG THE PATH = 41 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 42 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 23:01:50 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.543934 -0.465654 0.045732 + 2 1 0 1.579939 -1.010274 0.987355 + 3 1 0 1.687398 -1.046729 -0.869959 + 4 7 0 1.351277 0.782565 0.069679 + 5 1 0 1.335441 1.173876 -0.871329 + 6 1 0 -0.570573 1.126575 0.301126 + 7 6 0 -1.465195 0.561695 0.047424 + 8 1 0 -1.895828 0.970036 -0.871217 + 9 1 0 -2.174840 0.707286 0.862248 + 10 8 0 -1.221541 -0.817193 -0.088671 + 11 1 0 -0.287443 -0.968109 -0.208289 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088375 0.000000 + 3 H 1.093947 1.860777 0.000000 + 4 N 1.263227 2.026990 2.083798 0.000000 + 5 H 1.890113 2.878367 2.248324 1.019250 0.000000 + 6 H 2.659240 3.108333 3.345612 1.966066 2.238253 + 7 C 3.179671 3.553506 3.656154 2.825207 3.010388 + 8 H 3.838485 4.410995 4.111794 3.385872 3.237693 + 9 H 3.983939 4.130864 4.581920 3.614877 3.942724 + 10 O 2.790967 3.007225 3.020765 3.033759 3.333926 + 11 H 1.915967 2.217760 2.084223 2.414028 2.767937 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.088027 0.000000 + 8 H 1.776287 1.093659 0.000000 + 9 H 1.750524 1.090290 1.775327 0.000000 + 10 O 2.086609 1.406848 2.064274 2.033977 0.000000 + 11 H 2.174251 1.947509 2.604378 2.741399 0.953741 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7665462 4.0539303 3.3097613 + Leave Link 202 at Thu Aug 8 23:01:50 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 125.2667397709 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039634988 Hartrees. + Nuclear repulsion after empirical dispersion term = 125.2627762721 Hartrees. + Leave Link 301 at Thu Aug 8 23:01:50 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.24D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 23:01:51 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 23:01:51 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000252 0.000013 -0.000244 + Rot= 1.000000 -0.000136 0.000071 -0.000054 Ang= -0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.432473697059 + Leave Link 401 at Thu Aug 8 23:01:53 2024, MaxMem= 939524096 cpu: 17.2 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.354502766654 + DIIS: error= 3.49D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.354502766654 IErMin= 1 ErrMin= 3.49D-04 + ErrMax= 3.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-05 BMatP= 3.47D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.49D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.578 Goal= None Shift= 0.000 + RMSDP=3.22D-05 MaxDP=1.22D-03 OVMax= 1.89D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.21D-05 CP: 1.00D+00 + E= -210.354533093183 Delta-E= -0.000030326529 Rises=F Damp=F + DIIS: error= 3.85D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.354533093183 IErMin= 2 ErrMin= 3.85D-05 + ErrMax= 3.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 3.47D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.652D-01 0.107D+01 + Coeff: -0.652D-01 0.107D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.92D-06 MaxDP=3.12D-04 DE=-3.03D-05 OVMax= 5.74D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.62D-06 CP: 1.00D+00 1.16D+00 + E= -210.354534426671 Delta-E= -0.000001333488 Rises=F Damp=F + DIIS: error= 2.78D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.354534426671 IErMin= 3 ErrMin= 2.78D-05 + ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-07 BMatP= 1.08D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.483D-01 0.460D+00 0.588D+00 + Coeff: -0.483D-01 0.460D+00 0.588D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.90D-06 MaxDP=1.38D-04 DE=-1.33D-06 OVMax= 2.07D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.62D-06 CP: 1.00D+00 1.19D+00 8.85D-01 + E= -210.354534853350 Delta-E= -0.000000426680 Rises=F Damp=F + DIIS: error= 1.04D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.354534853350 IErMin= 4 ErrMin= 1.04D-05 + ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-08 BMatP= 5.78D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.173D-02-0.523D-01 0.182D+00 0.872D+00 + Coeff: -0.173D-02-0.523D-01 0.182D+00 0.872D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.03D-06 MaxDP=4.06D-05 DE=-4.27D-07 OVMax= 9.43D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.61D-07 CP: 1.00D+00 1.20D+00 1.03D+00 1.09D+00 + E= -210.354534911269 Delta-E= -0.000000057918 Rises=F Damp=F + DIIS: error= 2.93D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.354534911269 IErMin= 5 ErrMin= 2.93D-06 + ErrMax= 2.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-09 BMatP= 4.84D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.327D-02-0.556D-01 0.102D-01 0.254D+00 0.788D+00 + Coeff: 0.327D-02-0.556D-01 0.102D-01 0.254D+00 0.788D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.28D-07 MaxDP=1.77D-05 DE=-5.79D-08 OVMax= 3.14D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.01D-07 CP: 1.00D+00 1.20D+00 1.07D+00 1.19D+00 1.17D+00 + E= -210.354534916369 Delta-E= -0.000000005100 Rises=F Damp=F + DIIS: error= 1.17D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.354534916369 IErMin= 6 ErrMin= 1.17D-06 + ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-10 BMatP= 3.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D-02-0.183D-01-0.150D-01 0.924D-02 0.308D+00 0.715D+00 + Coeff: 0.157D-02-0.183D-01-0.150D-01 0.924D-02 0.308D+00 0.715D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.29D-07 MaxDP=7.54D-06 DE=-5.10D-09 OVMax= 1.29D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.20D-08 CP: 1.00D+00 1.21D+00 1.07D+00 1.21D+00 1.33D+00 + CP: 1.10D+00 + E= -210.354534917204 Delta-E= -0.000000000836 Rises=F Damp=F + DIIS: error= 4.84D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.354534917204 IErMin= 7 ErrMin= 4.84D-07 + ErrMax= 4.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-11 BMatP= 5.79D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.366D-04 0.251D-02-0.631D-02-0.387D-01-0.229D-01 0.279D+00 + Coeff-Com: 0.786D+00 + Coeff: 0.366D-04 0.251D-02-0.631D-02-0.387D-01-0.229D-01 0.279D+00 + Coeff: 0.786D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.35D-08 MaxDP=3.90D-06 DE=-8.36D-10 OVMax= 7.65D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.83D-08 CP: 1.00D+00 1.21D+00 1.08D+00 1.22D+00 1.40D+00 + CP: 1.27D+00 1.06D+00 + E= -210.354534917369 Delta-E= -0.000000000164 Rises=F Damp=F + DIIS: error= 1.86D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.354534917369 IErMin= 8 ErrMin= 1.86D-07 + ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 9.61D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.249D-03 0.405D-02 0.598D-03-0.148D-01-0.612D-01-0.206D-01 + Coeff-Com: 0.278D+00 0.815D+00 + Coeff: -0.249D-03 0.405D-02 0.598D-03-0.148D-01-0.612D-01-0.206D-01 + Coeff: 0.278D+00 0.815D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.56D-08 MaxDP=1.29D-06 DE=-1.64D-10 OVMax= 4.40D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.16D-08 CP: 1.00D+00 1.21D+00 1.08D+00 1.23D+00 1.42D+00 + CP: 1.32D+00 1.25D+00 1.24D+00 + E= -210.354534917398 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 8.47D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.354534917398 IErMin= 9 ErrMin= 8.47D-08 + ErrMax= 8.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 1.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.682D-05-0.321D-03 0.103D-02 0.586D-02-0.396D-03-0.427D-01 + Coeff-Com: -0.971D-01 0.285D-01 0.111D+01 + Coeff: -0.682D-05-0.321D-03 0.103D-02 0.586D-02-0.396D-03-0.427D-01 + Coeff: -0.971D-01 0.285D-01 0.111D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.02D-08 MaxDP=3.81D-07 DE=-2.93D-11 OVMax= 2.28D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.02D-09 CP: 1.00D+00 1.21D+00 1.08D+00 1.23D+00 1.43D+00 + CP: 1.33D+00 1.30D+00 1.49D+00 1.39D+00 + E= -210.354534917403 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 2.01D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.354534917403 IErMin=10 ErrMin= 2.01D-08 + ErrMax= 2.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-14 BMatP= 1.04D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.277D-04-0.522D-03 0.461D-04 0.248D-02 0.634D-02-0.242D-02 + Coeff-Com: -0.401D-01-0.843D-01 0.118D+00 0.100D+01 + Coeff: 0.277D-04-0.522D-03 0.461D-04 0.248D-02 0.634D-02-0.242D-02 + Coeff: -0.401D-01-0.843D-01 0.118D+00 0.100D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.56D-09 MaxDP=1.45D-07 DE=-5.12D-12 OVMax= 6.91D-07 + + SCF Done: E(RwB97XD) = -210.354534917 A.U. after 10 cycles + NFock= 10 Conv=0.36D-08 -V/T= 2.0036 + KE= 2.096042694253D+02 PE=-7.425634983853D+02 EE= 1.973419177706D+02 + Leave Link 502 at Thu Aug 8 23:02:39 2024, MaxMem= 939524096 cpu: 441.1 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19200896D+02 + + Leave Link 801 at Thu Aug 8 23:02:39 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 23:02:39 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 23:02:39 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 23:03:29 2024, MaxMem= 939524096 cpu: 497.5 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.60D-02 1.02D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.57D-02 6.75D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 1.01D-03 6.70D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.12D-05 6.67D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.53D-08 5.30D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.75D-10 2.99D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.85D-12 2.36D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.71D-14 2.34D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 8.00D-16 3.31D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 23:06:39 2024, MaxMem= 939524096 cpu: 1874.5 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 23:06:40 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 23:06:40 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 23:08:53 2024, MaxMem= 939524096 cpu: 1321.0 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.25477058D-01 3.52153089D-03-4.90632266D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.010231964 0.000565960 0.000685360 + 2 1 0.001011380 0.000123574 0.000086554 + 3 1 0.000594800 -0.000084385 0.000085396 + 4 7 0.012431915 0.000637840 -0.000674039 + 5 1 0.000643239 -0.000061901 -0.000086808 + 6 1 -0.001105200 -0.000113084 0.000919988 + 7 6 -0.011136339 -0.000539140 0.000297761 + 8 1 -0.000192012 0.000154967 -0.000248293 + 9 1 -0.001735484 -0.000428210 -0.000635480 + 10 8 -0.009953137 -0.000774271 0.001215834 + 11 1 -0.000791126 0.000518649 -0.001646274 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.012431915 RMS 0.003883466 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.177066D+00 + 2 -0.120305D+00 0.900591D+00 + 3 -0.211498D-01 -0.228120D-01 0.639404D+00 + 4 -0.444636D-01 0.582413D-02 -0.492948D-02 0.290982D-01 + 5 0.565704D-02 -0.108886D+00 0.100654D+00 -0.105496D-01 0.131990D+00 + 6 -0.569440D-02 0.106537D+00 -0.273067D+00 0.757763D-02 -0.122495D+00 + 7 -0.548115D-01 0.181305D-01 0.283944D-01 0.804122D-02 0.245329D-03 + 8 0.168507D-01 -0.115278D+00 -0.968451D-01 -0.902326D-03 0.876774D-02 + 9 0.276942D-01 -0.100949D+00 -0.250233D+00 0.371590D-02 -0.135122D-01 + 10 -0.640088D-01 0.883649D-01 0.701637D-02 -0.770578D-02 0.175611D-02 + 11 0.959727D-01 -0.646504D+00 -0.285733D-01 0.189294D-02 -0.269906D-01 + 12 -0.113798D-02 0.316214D-01 -0.115304D+00 -0.489647D-02 0.335025D-01 + 13 0.284838D-02 0.560442D-02 -0.624618D-02 0.174376D-01 0.342010D-02 + 14 0.273875D-02 -0.296855D-01 0.483025D-01 0.355270D-02 -0.486605D-02 + 15 0.252663D-02 -0.138403D-01 -0.548919D-02 0.197762D-04 0.195488D-02 + 16 0.384880D-03 0.950353D-02 -0.212297D-03 -0.282487D-03 -0.338633D-03 + 17 0.177390D-02 0.212504D-03 -0.794731D-03 -0.453788D-03 -0.135790D-03 + 18 -0.164223D-04 -0.822535D-05 0.183463D-03 -0.114875D-03 0.172918D-03 + 19 -0.447871D-02 -0.227495D-02 0.721883D-03 -0.106249D-03 0.797983D-04 + 20 -0.438116D-02 -0.853958D-02 -0.628089D-03 0.167743D-02 -0.201884D-04 + 21 -0.903231D-03 -0.323122D-02 0.332050D-03 0.117552D-03 0.111023D-03 + 22 0.584517D-03 0.929917D-03 -0.211357D-04 -0.353562D-03 -0.942371D-04 + 23 -0.795819D-04 0.806161D-04 0.225811D-03 -0.126024D-03 0.000000D+00 + 24 0.274477D-04 -0.412210D-04 -0.307433D-04 0.263337D-04 -0.838961D-04 + 25 0.558658D-03 0.790913D-03 0.385590D-03 -0.183266D-03 0.371867D-04 + 26 -0.155372D-03 0.560524D-04 -0.261559D-03 -0.658807D-04 0.176541D-04 + 27 0.231049D-03 0.940361D-03 0.120137D-03 -0.123807D-03 -0.163618D-04 + 28 -0.142475D-01 -0.140704D-01 -0.213181D-02 0.130506D-02 0.356971D-04 + 29 0.742668D-02 0.374000D-02 0.496617D-03 -0.152435D-02 0.742374D-04 + 30 0.213220D-02 0.161880D-02 -0.235548D-02 -0.355193D-03 -0.284501D-03 + 31 0.567437D-03 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-0.787060D-02 0.915184D-02 -0.244667D-01 -0.922007D-01 0.309631D-01 + 23 -0.408763D-02 0.775541D-02 -0.132918D-01 0.283190D-01 -0.713606D-01 + 24 -0.496581D-03 0.176161D-02 -0.503422D-02 -0.841923D-01 0.700878D-01 + 25 -0.162850D-01 0.179865D-02 0.220094D-01 -0.161699D+00 0.166571D-01 + 26 -0.864704D-02 0.321844D-02 0.126494D-01 0.904424D-02 -0.452934D-01 + 27 -0.591876D-02 0.134782D-02 0.700577D-02 0.129591D+00 -0.170904D-01 + 28 0.134457D-01 -0.233182D-01 -0.221921D-03 -0.997418D-01 0.481620D-01 + 29 0.918246D-03 -0.342006D-01 -0.345104D-02 0.489552D-02 -0.243151D+00 + 30 0.169969D-02 -0.965620D-02 -0.642912D-03 0.218273D-02 -0.170311D-01 + 31 -0.551961D-02 -0.413927D-02 -0.945370D-03 -0.445119D-02 0.108996D-01 + 32 0.116119D-02 0.219188D-02 -0.269675D-03 0.433084D-01 -0.141137D-01 + 33 0.920780D-03 0.509865D-03 0.157690D-02 0.501947D-02 -0.892995D-03 + 21 22 23 24 25 + 21 0.568209D+00 + 22 -0.838210D-01 0.917515D-01 + 23 0.664528D-01 -0.418008D-01 0.954241D-01 + 24 -0.240137D+00 0.932889D-01 -0.798567D-01 0.252125D+00 + 25 0.128510D+00 0.956243D-02 -0.168602D-02 -0.109814D-01 0.171803D+00 + 26 -0.114398D-01 -0.723825D-02 0.264446D-02 0.629796D-02 -0.246929D-01 + 27 -0.200389D+00 0.191352D-01 -0.537889D-03 -0.206288D-01 -0.142839D+00 + 28 0.720497D-02 -0.804869D-04 0.206335D-01 0.174362D-02 -0.301696D-02 + 29 -0.135250D-01 0.762883D-02 -0.317068D-01 0.215177D-02 0.619083D-02 + 30 -0.585467D-01 -0.285958D-02 0.240126D-01 0.139532D-01 0.234756D-02 + 31 0.419643D-02 -0.991685D-03 -0.107000D-02 0.122057D-02 -0.713093D-03 + 32 -0.702284D-02 0.119255D-02 -0.299855D-02 -0.451302D-03 0.124017D-02 + 33 -0.581679D-02 -0.122923D-02 0.291846D-02 -0.394109D-03 0.152613D-02 + 26 27 28 29 30 + 26 0.642474D-01 + 27 0.228889D-01 0.210161D+00 + 28 0.324286D-01 0.233722D-02 0.624177D+00 + 29 -0.199081D-01 -0.742350D-02 -0.111917D+00 0.377511D+00 + 30 -0.254720D-01 0.494730D-02 -0.733465D-01 0.378549D-01 0.386774D-01 + 31 -0.581850D-03 -0.290861D-02 -0.516619D+00 0.851779D-01 0.682049D-01 + 32 -0.528154D-02 0.528563D-03 0.412713D-01 -0.464783D-01 -0.867108D-02 + 33 -0.451125D-02 -0.101276D-02 0.642700D-01 -0.141461D-01 0.505303D-03 + 31 32 33 + 31 0.533388D+00 + 32 -0.845986D-01 0.646748D-01 + 33 -0.678121D-01 0.154394D-01 0.459240D-02 + Leave Link 716 at Thu Aug 8 23:08:53 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 42 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000010480 + Cycle 3 NS= 96 Truncation Error = 0.000000003 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000006 at pt 26 + Maximum DWI gradient std dev = 0.001279702 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.354535 + Old End Point Energy = -210.354535 + Corrected End Point Energy = -210.354535 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077119 + New End-Old End Dist. = 0.000069 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 42 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.543934 -0.465654 0.045732 + 2 1 1.579941 -1.010273 0.987355 + 3 1 1.687397 -1.046728 -0.869958 + 4 7 1.351277 0.782566 0.069679 + 5 1 1.335442 1.173876 -0.871329 + 6 1 -0.570580 1.126574 0.301124 + 7 6 -1.465196 0.561695 0.047425 + 8 1 -1.895828 0.970033 -0.871211 + 9 1 -2.174833 0.707287 0.862242 + 10 8 -1.221539 -0.817193 -0.088672 + 11 1 -0.287473 -0.968106 -0.208278 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 3.22568 + # OF POINTS ALONG THE PATH = 42 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 43 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 23:08:53 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.548968 -0.465374 0.046074 + 2 1 0 1.585822 -1.009552 0.987863 + 3 1 0 1.690966 -1.047217 -0.869450 + 4 7 0 1.356489 0.782831 0.069391 + 5 1 0 1.339241 1.173520 -0.871843 + 6 1 0 -0.577023 1.125908 0.306575 + 7 6 0 -1.470650 0.561429 0.047567 + 8 1 0 -1.896887 0.970978 -0.872699 + 9 1 0 -2.185032 0.704774 0.858514 + 10 8 0 -1.225223 -0.817476 -0.088197 + 11 1 0 -0.291957 -0.965108 -0.218317 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088327 0.000000 + 3 H 1.094024 1.860668 0.000000 + 4 N 1.263173 2.027023 2.083836 0.000000 + 5 H 1.890114 2.878388 2.248419 1.019244 0.000000 + 6 H 2.668309 3.114842 3.353994 1.977985 2.250111 + 7 C 3.189423 3.562886 3.663943 2.835880 3.019182 + 8 H 3.844628 4.417403 4.116528 3.392254 3.242460 + 9 H 3.996506 4.144271 4.591154 3.629212 3.954031 + 10 O 2.799668 3.016086 3.027754 3.041555 3.339857 + 11 H 1.925783 2.232240 2.088707 2.419802 2.767966 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.088252 0.000000 + 8 H 1.776719 1.093755 0.000000 + 9 H 1.751481 1.090194 1.775104 0.000000 + 10 O 2.086325 1.407141 2.065223 2.033407 0.000000 + 11 H 2.174654 1.946876 2.598547 2.744414 0.953788 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7675583 4.0272211 3.2921529 + Leave Link 202 at Thu Aug 8 23:08:53 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 125.1019656527 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039671987 Hartrees. + Nuclear repulsion after empirical dispersion term = 125.0979984540 Hartrees. + Leave Link 301 at Thu Aug 8 23:08:53 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.24D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 23:08:53 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 23:08:53 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000248 0.000013 -0.000262 + Rot= 1.000000 -0.000144 0.000073 -0.000053 Ang= -0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.433231007487 + Leave Link 401 at Thu Aug 8 23:08:55 2024, MaxMem= 939524096 cpu: 15.4 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.355024384201 + DIIS: error= 3.58D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.355024384201 IErMin= 1 ErrMin= 3.58D-04 + ErrMax= 3.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-05 BMatP= 3.76D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.58D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.577 Goal= None Shift= 0.000 + RMSDP=3.37D-05 MaxDP=1.35D-03 OVMax= 2.00D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.36D-05 CP: 1.00D+00 + E= -210.355057063434 Delta-E= -0.000032679233 Rises=F Damp=F + DIIS: error= 4.06D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.355057063434 IErMin= 2 ErrMin= 4.06D-05 + ErrMax= 4.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 3.76D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.671D-01 0.107D+01 + Coeff: -0.671D-01 0.107D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=7.20D-06 MaxDP=3.36D-04 DE=-3.27D-05 OVMax= 6.01D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.73D-06 CP: 1.00D+00 1.16D+00 + E= -210.355058474155 Delta-E= -0.000001410721 Rises=F Damp=F + DIIS: error= 2.78D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.355058474155 IErMin= 3 ErrMin= 2.78D-05 + ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-07 BMatP= 1.14D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.479D-01 0.456D+00 0.592D+00 + Coeff: -0.479D-01 0.456D+00 0.592D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.94D-06 MaxDP=1.40D-04 DE=-1.41D-06 OVMax= 2.05D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.66D-06 CP: 1.00D+00 1.19D+00 8.88D-01 + E= -210.355058911071 Delta-E= -0.000000436916 Rises=F Damp=F + DIIS: error= 1.09D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.355058911071 IErMin= 4 ErrMin= 1.09D-05 + ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-08 BMatP= 5.93D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.169D-02-0.511D-01 0.190D+00 0.863D+00 + Coeff: -0.169D-02-0.511D-01 0.190D+00 0.863D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.05D-06 MaxDP=4.22D-05 DE=-4.37D-07 OVMax= 9.87D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.77D-07 CP: 1.00D+00 1.20D+00 1.04D+00 1.08D+00 + E= -210.355058972289 Delta-E= -0.000000061218 Rises=F Damp=F + DIIS: error= 2.89D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.355058972289 IErMin= 5 ErrMin= 2.89D-06 + ErrMax= 2.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 5.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.320D-02-0.544D-01 0.130D-01 0.250D+00 0.788D+00 + Coeff: 0.320D-02-0.544D-01 0.130D-01 0.250D+00 0.788D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.37D-07 MaxDP=1.86D-05 DE=-6.12D-08 OVMax= 3.06D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.07D-07 CP: 1.00D+00 1.21D+00 1.07D+00 1.17D+00 1.17D+00 + E= -210.355058977435 Delta-E= -0.000000005146 Rises=F Damp=F + DIIS: error= 1.19D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.355058977435 IErMin= 6 ErrMin= 1.19D-06 + ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-10 BMatP= 3.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D-02-0.185D-01-0.148D-01 0.104D-01 0.316D+00 0.705D+00 + Coeff: 0.157D-02-0.185D-01-0.148D-01 0.104D-01 0.316D+00 0.705D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.32D-07 MaxDP=7.97D-06 DE=-5.15D-09 OVMax= 1.25D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.32D-08 CP: 1.00D+00 1.21D+00 1.08D+00 1.20D+00 1.33D+00 + CP: 1.09D+00 + E= -210.355058978289 Delta-E= -0.000000000854 Rises=F Damp=F + DIIS: error= 4.73D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.355058978289 IErMin= 7 ErrMin= 4.73D-07 + ErrMax= 4.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-11 BMatP= 6.21D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.517D-04 0.217D-02-0.657D-02-0.369D-01-0.190D-01 0.271D+00 + Coeff-Com: 0.790D+00 + Coeff: 0.517D-04 0.217D-02-0.657D-02-0.369D-01-0.190D-01 0.271D+00 + Coeff: 0.790D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.50D-08 MaxDP=4.21D-06 DE=-8.54D-10 OVMax= 7.26D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.81D-08 CP: 1.00D+00 1.21D+00 1.08D+00 1.21D+00 1.40D+00 + CP: 1.26D+00 1.07D+00 + E= -210.355058978453 Delta-E= -0.000000000164 Rises=F Damp=F + DIIS: error= 1.83D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.355058978453 IErMin= 8 ErrMin= 1.83D-07 + ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 9.48D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.235D-03 0.383D-02 0.417D-03-0.142D-01-0.592D-01-0.191D-01 + Coeff-Com: 0.277D+00 0.811D+00 + Coeff: -0.235D-03 0.383D-02 0.417D-03-0.142D-01-0.592D-01-0.191D-01 + Coeff: 0.277D+00 0.811D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.56D-08 MaxDP=1.42D-06 DE=-1.64D-10 OVMax= 4.13D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.13D-08 CP: 1.00D+00 1.21D+00 1.08D+00 1.21D+00 1.43D+00 + CP: 1.32D+00 1.24D+00 1.23D+00 + E= -210.355058978486 Delta-E= -0.000000000033 Rises=F Damp=F + DIIS: error= 8.47D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.355058978486 IErMin= 9 ErrMin= 8.47D-08 + ErrMax= 8.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-13 BMatP= 1.28D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.870D-05-0.258D-03 0.103D-02 0.534D-02-0.101D-02-0.398D-01 + Coeff-Com: -0.923D-01 0.292D-01 0.110D+01 + Coeff: -0.870D-05-0.258D-03 0.103D-02 0.534D-02-0.101D-02-0.398D-01 + Coeff: -0.923D-01 0.292D-01 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.79D-09 MaxDP=3.44D-07 DE=-3.29D-11 OVMax= 2.15D-06 + + SCF Done: E(RwB97XD) = -210.355058978 A.U. after 9 cycles + NFock= 9 Conv=0.98D-08 -V/T= 2.0036 + KE= 2.096005185073D+02 PE=-7.422325396484D+02 EE= 1.971789637086D+02 + Leave Link 502 at Thu Aug 8 23:09:38 2024, MaxMem= 939524096 cpu: 412.8 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19143903D+02 + + Leave Link 801 at Thu Aug 8 23:09:38 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 23:09:38 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 23:09:38 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 23:10:27 2024, MaxMem= 939524096 cpu: 488.3 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.59D-02 1.02D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.56D-02 6.74D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 1.01D-03 6.71D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.12D-05 6.62D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.54D-08 5.24D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.74D-10 3.01D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.84D-12 2.38D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.70D-14 2.38D-08. + InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 + Solved reduced A of dimension 215 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 23:13:38 2024, MaxMem= 939524096 cpu: 1875.5 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 23:13:38 2024, MaxMem= 939524096 cpu: 2.7 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 23:13:38 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 23:15:54 2024, MaxMem= 939524096 cpu: 1345.9 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.23705494D-01 2.71489608D-03-4.95722693D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.009884114 0.000552440 0.000678188 + 2 1 0.000963861 0.000118904 0.000084399 + 3 1 0.000601986 -0.000078435 0.000086849 + 4 7 0.011883408 0.000604472 -0.000672738 + 5 1 0.000632278 -0.000057969 -0.000084156 + 6 1 -0.001076899 -0.000112685 0.000906972 + 7 6 -0.010670879 -0.000522378 0.000280010 + 8 1 -0.000159838 0.000157745 -0.000240867 + 9 1 -0.001673736 -0.000415505 -0.000628344 + 10 8 -0.009575253 -0.000746516 0.001295416 + 11 1 -0.000809042 0.000499927 -0.001705727 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.011883408 RMS 0.003732157 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.176590D+00 + 2 -0.120134D+00 0.901063D+00 + 3 -0.203921D-01 -0.231295D-01 0.639578D+00 + 4 -0.445516D-01 0.583826D-02 -0.511903D-02 0.290505D-01 + 5 0.572463D-02 -0.108855D+00 0.100656D+00 -0.106507D-01 0.131933D+00 + 6 -0.593030D-02 0.106537D+00 -0.273247D+00 0.778169D-02 -0.122470D+00 + 7 -0.548294D-01 0.180008D-01 0.280420D-01 0.807968D-02 0.234155D-03 + 8 0.166846D-01 -0.115362D+00 -0.968991D-01 -0.865724D-03 0.876497D-02 + 9 0.273152D-01 -0.100965D+00 -0.250015D+00 0.367145D-02 -0.135476D-01 + 10 -0.638753D-01 0.885046D-01 0.685084D-02 -0.777187D-02 0.177346D-02 + 11 0.958298D-01 -0.647007D+00 -0.282629D-01 0.194383D-02 -0.269557D-01 + 12 -0.129014D-02 0.318684D-01 -0.115332D+00 -0.491250D-02 0.335137D-01 + 13 0.282309D-02 0.559230D-02 -0.628770D-02 0.174622D-01 0.341724D-02 + 14 0.280050D-02 -0.296698D-01 0.483171D-01 0.355853D-02 -0.486210D-02 + 15 0.251680D-02 -0.138513D-01 -0.552680D-02 0.130864D-04 0.195961D-02 + 16 0.326744D-03 0.915124D-02 -0.196773D-03 -0.236342D-03 -0.322367D-03 + 17 0.173957D-02 0.178195D-03 -0.777971D-03 -0.441932D-03 -0.133416D-03 + 18 -0.101857D-04 -0.216393D-04 0.188696D-03 -0.116633D-03 0.171023D-03 + 19 -0.429747D-02 -0.215740D-02 0.731596D-03 -0.112083D-03 0.800952D-04 + 20 -0.426774D-02 -0.819412D-02 -0.629805D-03 0.162099D-02 -0.244439D-04 + 21 -0.889761D-03 -0.313927D-02 0.295139D-03 0.122022D-03 0.108502D-03 + 22 0.567758D-03 0.888867D-03 -0.165887D-04 -0.338953D-03 -0.923006D-04 + 23 -0.789190D-04 0.685423D-04 0.220383D-03 -0.123415D-03 0.000000D+00 + 24 0.301705D-04 -0.299847D-04 -0.301690D-04 0.233460D-04 -0.835160D-04 + 25 0.546503D-03 0.739467D-03 0.379809D-03 -0.176657D-03 0.371798D-04 + 26 -0.149705D-03 0.403891D-04 -0.256834D-03 -0.653760D-04 0.182288D-04 + 27 0.230659D-03 0.915452D-03 0.123466D-03 -0.121628D-03 -0.156744D-04 + 28 -0.137237D-01 -0.135995D-01 -0.214138D-02 0.123906D-02 0.265683D-04 + 29 0.716892D-02 0.350873D-02 0.480036D-03 -0.147004D-02 0.743114D-04 + 30 0.216706D-02 0.161354D-02 -0.229879D-02 -0.334807D-03 -0.272197D-03 + 31 0.423197D-03 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-0.774534D-02 0.914620D-02 -0.244827D-01 -0.914226D-01 0.305957D-01 + 23 -0.403256D-02 0.777128D-02 -0.132868D-01 0.280771D-01 -0.715997D-01 + 24 -0.534257D-03 0.183386D-02 -0.519299D-02 -0.832998D-01 0.703008D-01 + 25 -0.162796D-01 0.177651D-02 0.218326D-01 -0.163383D+00 0.164260D-01 + 26 -0.868159D-02 0.318763D-02 0.126076D-01 0.872135D-02 -0.453148D-01 + 27 -0.605442D-02 0.136015D-02 0.713778D-02 0.129878D+00 -0.167755D-01 + 28 0.133103D-01 -0.232904D-01 -0.147893D-03 -0.995601D-01 0.483881D-01 + 29 0.123860D-02 -0.342685D-01 -0.351935D-02 0.487134D-02 -0.243106D+00 + 30 0.176760D-02 -0.987942D-02 -0.568715D-03 0.256250D-02 -0.170415D-01 + 31 -0.519969D-02 -0.410497D-02 -0.966537D-03 -0.476054D-02 0.104429D-01 + 32 0.109840D-02 0.211977D-02 -0.297004D-03 0.433701D-01 -0.140159D-01 + 33 0.958504D-03 0.551013D-03 0.154397D-02 0.500290D-02 -0.867063D-03 + 21 22 23 24 25 + 21 0.568369D+00 + 22 -0.829913D-01 0.908314D-01 + 23 0.667170D-01 -0.414366D-01 0.956180D-01 + 24 -0.240571D+00 0.923573D-01 -0.801971D-01 0.252636D+00 + 25 0.128767D+00 0.953612D-02 -0.165937D-02 -0.108271D-01 0.173617D+00 + 26 -0.110355D-01 -0.729494D-02 0.263241D-02 0.629930D-02 -0.244767D-01 + 27 -0.199172D+00 0.192756D-01 -0.515541D-03 -0.205748D-01 -0.143106D+00 + 28 0.762029D-02 -0.567812D-04 0.203934D-01 0.169508D-02 -0.315653D-02 + 29 -0.131083D-01 0.772514D-02 -0.317678D-01 0.216433D-02 0.620577D-02 + 30 -0.587134D-01 -0.289203D-02 0.241294D-01 0.139656D-01 0.237986D-02 + 31 0.419738D-02 -0.956535D-03 -0.103170D-02 0.118291D-02 -0.629718D-03 + 32 -0.759184D-02 0.117120D-02 -0.289207D-02 -0.413392D-03 0.124772D-02 + 33 -0.574869D-02 -0.123197D-02 0.284977D-02 -0.374495D-03 0.150649D-02 + 26 27 28 29 30 + 26 0.641415D-01 + 27 0.224088D-01 0.208832D+00 + 28 0.326195D-01 0.234654D-02 0.623058D+00 + 29 -0.196449D-01 -0.728293D-02 -0.110455D+00 0.376995D+00 + 30 -0.254011D-01 0.483417D-02 -0.797212D-01 0.379090D-01 0.408164D-01 + 31 -0.553527D-03 -0.290437D-02 -0.516119D+00 0.836056D-01 0.741227D-01 + 32 -0.536927D-02 0.520290D-03 0.393636D-01 -0.462222D-01 -0.867001D-02 + 33 -0.447904D-02 -0.975777D-03 0.702122D-01 -0.147567D-01 -0.141392D-02 + 31 32 33 + 31 0.532919D+00 + 32 -0.828315D-01 0.643932D-01 + 33 -0.737474D-01 0.159712D-01 0.645648D-02 + Leave Link 716 at Thu Aug 8 23:15:54 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 43 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000010773 + Cycle 3 NS= 96 Truncation Error = 0.000000003 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000013 at pt 28 + Maximum DWI gradient std dev = 0.001621952 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.355059 + Old End Point Energy = -210.355059 + Corrected End Point Energy = -210.355059 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077119 + New End-Old End Dist. = 0.000087 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 43 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.548968 -0.465373 0.046073 + 2 1 1.585824 -1.009551 0.987864 + 3 1 1.690965 -1.047216 -0.869449 + 4 7 1.356489 0.782831 0.069390 + 5 1 1.339241 1.173520 -0.871843 + 6 1 -0.577037 1.125909 0.306573 + 7 6 -1.470651 0.561428 0.047568 + 8 1 -1.896886 0.970974 -0.872693 + 9 1 -2.185023 0.704775 0.858509 + 10 8 -1.225220 -0.817477 -0.088198 + 11 1 -0.291994 -0.965106 -0.218304 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 3.30280 + # OF POINTS ALONG THE PATH = 43 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 44 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 23:15:54 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.553990 -0.465091 0.046423 + 2 1 0 1.591608 -1.008835 0.988376 + 3 1 0 1.694687 -1.047686 -0.868916 + 4 7 0 1.361639 0.783091 0.069093 + 5 1 0 1.343101 1.173176 -0.872358 + 6 1 0 -0.583522 1.125251 0.312134 + 7 6 0 -1.476054 0.561160 0.047706 + 8 1 0 -1.897794 0.971963 -0.874186 + 9 1 0 -2.195194 0.702250 0.854700 + 10 8 0 -1.228884 -0.817757 -0.087677 + 11 1 0 -0.296689 -0.962136 -0.229047 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088277 0.000000 + 3 H 1.094102 1.860555 0.000000 + 4 N 1.263119 2.027058 2.083873 0.000000 + 5 H 1.890120 2.878413 2.248523 1.019236 0.000000 + 6 H 2.677452 3.121348 3.362555 1.989924 2.262122 + 7 C 3.199119 3.572155 3.671809 2.846438 3.027989 + 8 H 3.850644 4.423644 4.121278 3.398434 3.247136 + 9 H 4.009037 4.157589 4.600468 3.643457 3.965354 + 10 O 2.808335 3.024826 3.034876 3.049279 3.345840 + 11 H 1.935963 2.247212 2.093402 2.425852 2.768090 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.088454 0.000000 + 8 H 1.777122 1.093851 0.000000 + 9 H 1.752368 1.090096 1.774892 0.000000 + 10 O 2.086054 1.407421 2.066189 2.032794 0.000000 + 11 H 2.175393 1.946259 2.592389 2.747546 0.953844 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7684349 4.0009317 3.2747884 + Leave Link 202 at Thu Aug 8 23:15:54 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 124.9387065870 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039707304 Hartrees. + Nuclear repulsion after empirical dispersion term = 124.9347358566 Hartrees. + Leave Link 301 at Thu Aug 8 23:15:54 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.24D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 23:15:54 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 23:15:54 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000247 0.000014 -0.000281 + Rot= 1.000000 -0.000152 0.000075 -0.000052 Ang= -0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.433969547248 + Leave Link 401 at Thu Aug 8 23:15:56 2024, MaxMem= 939524096 cpu: 16.9 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.355528875491 + DIIS: error= 3.68D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.355528875491 IErMin= 1 ErrMin= 3.68D-04 + ErrMax= 3.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-05 BMatP= 4.07D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.68D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.576 Goal= None Shift= 0.000 + RMSDP=3.53D-05 MaxDP=1.50D-03 OVMax= 2.11D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.51D-05 CP: 1.00D+00 + E= -210.355564180365 Delta-E= -0.000035304874 Rises=F Damp=F + DIIS: error= 4.28D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.355564180365 IErMin= 2 ErrMin= 4.28D-05 + ErrMax= 4.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 4.07D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.688D-01 0.107D+01 + Coeff: -0.688D-01 0.107D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=7.51D-06 MaxDP=3.61D-04 DE=-3.53D-05 OVMax= 6.28D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.86D-06 CP: 1.00D+00 1.16D+00 + E= -210.355565680992 Delta-E= -0.000001500627 Rises=F Damp=F + DIIS: error= 2.82D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.355565680992 IErMin= 3 ErrMin= 2.82D-05 + ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-07 BMatP= 1.22D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.476D-01 0.452D+00 0.596D+00 + Coeff: -0.476D-01 0.452D+00 0.596D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.00D-06 MaxDP=1.42D-04 DE=-1.50D-06 OVMax= 2.04D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.71D-06 CP: 1.00D+00 1.19D+00 8.92D-01 + E= -210.355566130325 Delta-E= -0.000000449333 Rises=F Damp=F + DIIS: error= 1.14D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.355566130325 IErMin= 4 ErrMin= 1.14D-05 + ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-08 BMatP= 6.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.166D-02-0.501D-01 0.198D+00 0.853D+00 + Coeff: -0.166D-02-0.501D-01 0.198D+00 0.853D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.07D-06 MaxDP=4.35D-05 DE=-4.49D-07 OVMax= 1.03D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.94D-07 CP: 1.00D+00 1.20D+00 1.04D+00 1.07D+00 + E= -210.355566195671 Delta-E= -0.000000065346 Rises=F Damp=F + DIIS: error= 2.86D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.355566195671 IErMin= 5 ErrMin= 2.86D-06 + ErrMax= 2.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-09 BMatP= 5.84D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.314D-02-0.533D-01 0.154D-01 0.246D+00 0.789D+00 + Coeff: 0.314D-02-0.533D-01 0.154D-01 0.246D+00 0.789D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.46D-07 MaxDP=1.95D-05 DE=-6.53D-08 OVMax= 3.26D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.13D-07 CP: 1.00D+00 1.21D+00 1.07D+00 1.16D+00 1.18D+00 + E= -210.355566200918 Delta-E= -0.000000005247 Rises=F Damp=F + DIIS: error= 1.21D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.355566200918 IErMin= 6 ErrMin= 1.21D-06 + ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-10 BMatP= 3.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D-02-0.186D-01-0.146D-01 0.114D-01 0.324D+00 0.696D+00 + Coeff: 0.157D-02-0.186D-01-0.146D-01 0.114D-01 0.324D+00 0.696D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.35D-07 MaxDP=8.35D-06 DE=-5.25D-09 OVMax= 1.21D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.48D-08 CP: 1.00D+00 1.21D+00 1.08D+00 1.18D+00 1.34D+00 + CP: 1.09D+00 + E= -210.355566201810 Delta-E= -0.000000000892 Rises=F Damp=F + DIIS: error= 4.64D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.355566201810 IErMin= 7 ErrMin= 4.64D-07 + ErrMax= 4.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-11 BMatP= 6.73D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.610D-04 0.192D-02-0.677D-02-0.353D-01-0.165D-01 0.261D+00 + Coeff-Com: 0.795D+00 + Coeff: 0.610D-04 0.192D-02-0.677D-02-0.353D-01-0.165D-01 0.261D+00 + Coeff: 0.795D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.70D-08 MaxDP=4.54D-06 DE=-8.92D-10 OVMax= 6.95D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.81D-08 CP: 1.00D+00 1.21D+00 1.08D+00 1.20D+00 1.41D+00 + CP: 1.25D+00 1.07D+00 + E= -210.355566201969 Delta-E= -0.000000000159 Rises=F Damp=F + DIIS: error= 1.79D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.355566201969 IErMin= 8 ErrMin= 1.79D-07 + ErrMax= 1.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 9.41D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.223D-03 0.365D-02 0.263D-03-0.136D-01-0.576D-01-0.177D-01 + Coeff-Com: 0.278D+00 0.807D+00 + Coeff: -0.223D-03 0.365D-02 0.263D-03-0.136D-01-0.576D-01-0.177D-01 + Coeff: 0.278D+00 0.807D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.57D-08 MaxDP=1.53D-06 DE=-1.59D-10 OVMax= 3.88D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.11D-08 CP: 1.00D+00 1.21D+00 1.08D+00 1.20D+00 1.43D+00 + CP: 1.31D+00 1.24D+00 1.23D+00 + E= -210.355566202000 Delta-E= -0.000000000032 Rises=F Damp=F + DIIS: error= 8.43D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.355566202000 IErMin= 9 ErrMin= 8.43D-08 + ErrMax= 8.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-13 BMatP= 1.25D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D-04-0.207D-03 0.103D-02 0.486D-02-0.152D-02-0.369D-01 + Coeff-Com: -0.876D-01 0.317D-01 0.109D+01 + Coeff: -0.101D-04-0.207D-03 0.103D-02 0.486D-02-0.152D-02-0.369D-01 + Coeff: -0.876D-01 0.317D-01 0.109D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.45D-09 MaxDP=3.10D-07 DE=-3.19D-11 OVMax= 2.02D-06 + + SCF Done: E(RwB97XD) = -210.355566202 A.U. after 9 cycles + NFock= 9 Conv=0.94D-08 -V/T= 2.0036 + KE= 2.095968838138D+02 PE=-7.419048350401D+02 EE= 1.970176491678D+02 + Leave Link 502 at Thu Aug 8 23:16:36 2024, MaxMem= 939524096 cpu: 387.1 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19078133D+02 + + Leave Link 801 at Thu Aug 8 23:16:37 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 23:16:37 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 23:16:37 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 23:17:26 2024, MaxMem= 939524096 cpu: 491.8 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.59D-02 1.02D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.56D-02 6.72D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 1.01D-03 6.71D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.12D-05 6.56D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.55D-08 5.17D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.74D-10 3.03D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.83D-12 2.40D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.69D-14 2.42D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 7.29D-16 2.97D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.11D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 23:20:42 2024, MaxMem= 939524096 cpu: 1930.1 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 23:20:43 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 23:20:43 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 23:22:54 2024, MaxMem= 939524096 cpu: 1309.7 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.21604881D-01 1.88341241D-03-5.01170006D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.009543079 0.000539794 0.000671992 + 2 1 0.000916749 0.000114298 0.000082476 + 3 1 0.000606326 -0.000073297 0.000088268 + 4 7 0.011374217 0.000570860 -0.000672707 + 5 1 0.000621815 -0.000054235 -0.000081601 + 6 1 -0.001057391 -0.000104724 0.000896690 + 7 6 -0.010230548 -0.000509152 0.000262449 + 8 1 -0.000131035 0.000158555 -0.000233361 + 9 1 -0.001615188 -0.000404961 -0.000621397 + 10 8 -0.009195783 -0.000715891 0.001370642 + 11 1 -0.000832242 0.000478753 -0.001763452 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.011374217 RMS 0.003587724 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.175988D+00 + 2 -0.120057D+00 0.901505D+00 + 3 -0.197218D-01 -0.234823D-01 0.639734D+00 + 4 -0.446307D-01 0.584315D-02 -0.528556D-02 0.290023D-01 + 5 0.578450D-02 -0.108826D+00 0.100664D+00 -0.107412D-01 0.131879D+00 + 6 -0.614253D-02 0.106541D+00 -0.273428D+00 0.796176D-02 -0.122448D+00 + 7 -0.548608D-01 0.178821D-01 0.277222D-01 0.811713D-02 0.223941D-03 + 8 0.165346D-01 -0.115440D+00 -0.969467D-01 -0.831258D-03 0.876156D-02 + 9 0.269656D-01 -0.100972D+00 -0.249789D+00 0.362975D-02 -0.135833D-01 + 10 -0.637847D-01 0.886416D-01 0.669331D-02 -0.784681D-02 0.178692D-02 + 11 0.957009D-01 -0.647507D+00 -0.279423D-01 0.199769D-02 -0.269203D-01 + 12 -0.144138D-02 0.321251D-01 -0.115360D+00 -0.492828D-02 0.335240D-01 + 13 0.279449D-02 0.558314D-02 -0.633116D-02 0.174847D-01 0.341546D-02 + 14 0.285541D-02 -0.296535D-01 0.483304D-01 0.356482D-02 -0.485787D-02 + 15 0.250644D-02 -0.138638D-01 -0.556598D-02 0.712237D-05 0.196507D-02 + 16 0.244661D-03 0.881985D-02 -0.186636D-03 -0.178120D-03 -0.305029D-03 + 17 0.171403D-02 0.150108D-03 -0.758668D-03 -0.431116D-03 -0.131551D-03 + 18 0.000000D+00 -0.345848D-04 0.194845D-03 -0.120065D-03 0.168979D-03 + 19 -0.413314D-02 -0.204928D-02 0.741921D-03 -0.120519D-03 0.804800D-04 + 20 -0.416803D-02 -0.786097D-02 -0.635916D-03 0.156411D-02 -0.284055D-04 + 21 -0.878041D-03 -0.304992D-02 0.258358D-03 0.125649D-03 0.106188D-03 + 22 0.550762D-03 0.850078D-03 -0.120878D-04 -0.324657D-03 -0.904980D-04 + 23 -0.756266D-04 0.573047D-04 0.215669D-03 -0.120666D-03 0.000000D+00 + 24 0.328437D-04 -0.187909D-04 -0.295644D-04 0.205722D-04 -0.831773D-04 + 25 0.534109D-03 0.691141D-03 0.374261D-03 -0.170057D-03 0.370696D-04 + 26 -0.140798D-03 0.257394D-04 -0.251456D-03 -0.645776D-04 0.187608D-04 + 27 0.230468D-03 0.890888D-03 0.126874D-03 -0.119385D-03 -0.150230D-04 + 28 -0.132543D-01 -0.131512D-01 -0.215956D-02 0.117519D-02 0.180013D-04 + 29 0.690595D-02 0.327890D-02 0.463377D-03 -0.141685D-02 0.745119D-04 + 30 0.219607D-02 0.160823D-02 -0.224220D-02 -0.315263D-03 -0.260079D-03 + 31 0.552082D-03 0.694635D-02 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-0.185566D-03 -0.538260D-03 0.413990D-03 -0.631757D-04 -0.336020D-03 + 26 0.354887D-03 -0.845491D-04 0.384286D-03 -0.102842D-03 -0.195103D-03 + 27 -0.521820D-03 -0.138932D-03 -0.152422D-03 -0.925995D-04 -0.690269D-04 + 28 0.576899D-02 0.238022D-03 -0.432573D-03 0.451553D-03 -0.796893D-04 + 29 -0.489454D-02 -0.127867D-02 0.757487D-03 -0.802152D-03 -0.784602D-03 + 30 -0.238345D-02 0.174688D-02 -0.302734D-03 -0.518937D-03 -0.187032D-03 + 31 -0.115451D-01 -0.579964D-03 0.740784D-03 -0.510274D-03 -0.247644D-03 + 32 -0.167896D-02 0.162147D-03 -0.383393D-03 -0.528408D-03 0.323079D-03 + 33 0.870471D-03 -0.205955D-02 -0.632625D-04 0.557364D-03 0.104115D-04 + 16 17 18 19 20 + 16 0.256292D+00 + 17 0.116607D+00 0.133954D+00 + 18 0.562357D-01 0.353978D-01 0.656844D-01 + 19 -0.233574D+00 -0.100658D+00 -0.545767D-01 0.608299D+00 + 20 -0.110560D+00 -0.111942D+00 -0.308276D-01 0.130328D-01 0.488981D+00 + 21 -0.543459D-01 -0.287910D-01 -0.672127D-01 -0.231823D-02 -0.547446D-02 + 22 -0.760861D-02 0.914007D-02 -0.244990D-01 -0.906322D-01 0.302257D-01 + 23 -0.397154D-02 0.778749D-02 -0.132803D-01 0.278351D-01 -0.718479D-01 + 24 -0.568372D-03 0.190843D-02 -0.535737D-02 -0.823863D-01 0.705223D-01 + 25 -0.162666D-01 0.175304D-02 0.216538D-01 -0.165087D+00 0.161935D-01 + 26 -0.871124D-02 0.315616D-02 0.125633D-01 0.838937D-02 -0.453388D-01 + 27 -0.618793D-02 0.137184D-02 0.726735D-02 0.130150D+00 -0.164604D-01 + 28 0.131640D-01 -0.232600D-01 -0.701320D-04 -0.993727D-01 0.485959D-01 + 29 0.156849D-02 -0.343398D-01 -0.358905D-02 0.484295D-02 -0.243074D+00 + 30 0.183905D-02 -0.101070D-01 -0.491798D-03 0.296961D-02 -0.170585D-01 + 31 -0.485421D-02 -0.409298D-02 -0.994761D-03 -0.499928D-02 0.999319D-02 + 32 0.104127D-02 0.204871D-02 -0.327201D-03 0.434239D-01 -0.139087D-01 + 33 0.992772D-03 0.591186D-03 0.150824D-02 0.498123D-02 -0.831045D-03 + 21 22 23 24 25 + 21 0.568543D+00 + 22 -0.821428D-01 0.898946D-01 + 23 0.669904D-01 -0.410648D-01 0.958199D-01 + 24 -0.241010D+00 0.914051D-01 -0.805498D-01 0.253150D+00 + 25 0.129010D+00 0.950814D-02 -0.163376D-02 -0.106711D-01 0.175454D+00 + 26 -0.106255D-01 -0.735401D-02 0.261896D-02 0.630009D-02 -0.242503D-01 + 27 -0.197929D+00 0.194163D-01 -0.494634D-03 -0.205133D-01 -0.143359D+00 + 28 0.805172D-02 -0.301695D-04 0.201478D-01 0.164439D-02 -0.329782D-02 + 29 -0.126585D-01 0.781897D-02 -0.318333D-01 0.217691D-02 0.621277D-02 + 30 -0.589035D-01 -0.292412D-02 0.242531D-01 0.139752D-01 0.241488D-02 + 31 0.420385D-02 -0.919887D-03 -0.998718D-03 0.114527D-02 -0.541052D-03 + 32 -0.819688D-02 0.114851D-02 -0.278038D-02 -0.373754D-03 0.125507D-02 + 33 -0.567504D-02 -0.123437D-02 0.277635D-02 -0.352803D-03 0.148322D-02 + 26 27 28 29 30 + 26 0.640365D-01 + 27 0.219271D-01 0.207474D+00 + 28 0.328127D-01 0.235730D-02 0.621571D+00 + 29 -0.193751D-01 -0.713818D-02 -0.108966D+00 0.376498D+00 + 30 -0.253373D-01 0.471428D-02 -0.864976D-01 0.379727D-01 0.432476D-01 + 31 -0.528761D-03 -0.289935D-02 -0.515178D+00 0.820415D-01 0.804197D-01 + 32 -0.546173D-02 0.510662D-03 0.374760D-01 -0.459681D-01 -0.866615D-02 + 33 -0.444234D-02 -0.935085D-03 0.765483D-01 -0.154125D-01 -0.359503D-02 + 31 32 33 + 31 0.531513D+00 + 32 -0.811624D-01 0.640730D-01 + 33 -0.801120D-01 0.165216D-01 0.855407D-02 + Leave Link 716 at Thu Aug 8 23:22:54 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 44 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000011052 + Cycle 3 NS= 96 Truncation Error = 0.000000004 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000017 at pt 29 + Maximum DWI gradient std dev = 0.001971073 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.355566 + Old End Point Energy = -210.355566 + Corrected End Point Energy = -210.355566 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077118 + New End-Old End Dist. = 0.000106 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 44 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.553990 -0.465090 0.046423 + 2 1 1.591610 -1.008833 0.988376 + 3 1 1.694686 -1.047686 -0.868915 + 4 7 1.361640 0.783091 0.069093 + 5 1 1.343101 1.173176 -0.872358 + 6 1 -0.583543 1.125254 0.312133 + 7 6 -1.476054 0.561159 0.047706 + 8 1 -1.897793 0.971959 -0.874180 + 9 1 -2.195184 0.702251 0.854695 + 10 8 -1.228880 -0.817758 -0.087677 + 11 1 -0.296735 -0.962136 -0.229033 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 3.37992 + # OF POINTS ALONG THE PATH = 44 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 45 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 23:22:54 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.558993 -0.464805 0.046781 + 2 1 0 1.597281 -1.008124 0.988892 + 3 1 0 1.698545 -1.048141 -0.868355 + 4 7 0 1.366730 0.783344 0.068786 + 5 1 0 1.347020 1.172844 -0.872875 + 6 1 0 -0.590115 1.124649 0.317817 + 7 6 0 -1.481402 0.560889 0.047840 + 8 1 0 -1.898559 0.972979 -0.875675 + 9 1 0 -2.205323 0.699702 0.850807 + 10 8 0 -1.232512 -0.818034 -0.087109 + 11 1 0 -0.301672 -0.959220 -0.240496 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088225 0.000000 + 3 H 1.094180 1.860436 0.000000 + 4 N 1.263062 2.027093 2.083908 0.000000 + 5 H 1.890131 2.878442 2.248637 1.019227 0.000000 + 6 H 2.686725 3.127900 3.371348 2.001936 2.274326 + 7 C 3.208746 3.581294 3.679736 2.856883 3.036803 + 8 H 3.856529 4.429704 4.126032 3.404421 3.251728 + 9 H 4.021518 4.170795 4.609844 3.657611 3.976692 + 10 O 2.816949 3.033421 3.042103 3.056923 3.351867 + 11 H 1.946548 2.262700 2.098329 2.432232 2.768354 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.088626 0.000000 + 8 H 1.777485 1.093946 0.000000 + 9 H 1.753155 1.089994 1.774690 0.000000 + 10 O 2.085823 1.407688 2.067167 2.032134 0.000000 + 11 H 2.176562 1.945670 2.585902 2.750791 0.953900 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7691385 3.9750769 3.2576797 + Leave Link 202 at Thu Aug 8 23:22:54 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 124.7770439109 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039740887 Hartrees. + Nuclear repulsion after empirical dispersion term = 124.7730698222 Hartrees. + Leave Link 301 at Thu Aug 8 23:22:55 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 23:22:55 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 23:22:55 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000250 0.000014 -0.000299 + Rot= 1.000000 -0.000160 0.000076 -0.000052 Ang= -0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.434688551127 + Leave Link 401 at Thu Aug 8 23:22:57 2024, MaxMem= 939524096 cpu: 17.8 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.356017467694 + DIIS: error= 3.76D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.356017467694 IErMin= 1 ErrMin= 3.76D-04 + ErrMax= 3.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-05 BMatP= 4.42D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.76D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + RMSDP=3.68D-05 MaxDP=1.64D-03 OVMax= 2.23D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.67D-05 CP: 1.00D+00 + E= -210.356055688792 Delta-E= -0.000038221098 Rises=F Damp=F + DIIS: error= 4.51D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.356055688792 IErMin= 2 ErrMin= 4.51D-05 + ErrMax= 4.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 4.42D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.703D-01 0.107D+01 + Coeff: -0.703D-01 0.107D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=7.83D-06 MaxDP=3.86D-04 DE=-3.82D-05 OVMax= 6.57D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.98D-06 CP: 1.00D+00 1.16D+00 + E= -210.356057292042 Delta-E= -0.000001603250 Rises=F Damp=F + DIIS: error= 2.85D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.356057292042 IErMin= 3 ErrMin= 2.85D-05 + ErrMax= 2.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-07 BMatP= 1.30D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.472D-01 0.448D+00 0.600D+00 + Coeff: -0.472D-01 0.448D+00 0.600D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.06D-06 MaxDP=1.44D-04 DE=-1.60D-06 OVMax= 2.03D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.76D-06 CP: 1.00D+00 1.19D+00 8.94D-01 + E= -210.356057756427 Delta-E= -0.000000464385 Rises=F Damp=F + DIIS: error= 1.20D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.356057756427 IErMin= 4 ErrMin= 1.20D-05 + ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-08 BMatP= 6.33D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.164D-02-0.492D-01 0.206D+00 0.844D+00 + Coeff: -0.164D-02-0.492D-01 0.206D+00 0.844D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=4.47D-05 DE=-4.64D-07 OVMax= 1.08D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.13D-07 CP: 1.00D+00 1.20D+00 1.04D+00 1.06D+00 + E= -210.356057826771 Delta-E= -0.000000070344 Rises=F Damp=F + DIIS: error= 2.87D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.356057826771 IErMin= 5 ErrMin= 2.87D-06 + ErrMax= 2.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 6.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.309D-02-0.524D-01 0.177D-01 0.241D+00 0.791D+00 + Coeff: 0.309D-02-0.524D-01 0.177D-01 0.241D+00 0.791D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.57D-07 MaxDP=2.03D-05 DE=-7.03D-08 OVMax= 3.47D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.19D-07 CP: 1.00D+00 1.21D+00 1.07D+00 1.15D+00 1.18D+00 + E= -210.356057832171 Delta-E= -0.000000005400 Rises=F Damp=F + DIIS: error= 1.24D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.356057832171 IErMin= 6 ErrMin= 1.24D-06 + ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-10 BMatP= 3.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.158D-02-0.188D-01-0.145D-01 0.121D-01 0.333D+00 0.687D+00 + Coeff: 0.158D-02-0.188D-01-0.145D-01 0.121D-01 0.333D+00 0.687D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.39D-07 MaxDP=8.71D-06 DE=-5.40D-09 OVMax= 1.18D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.66D-08 CP: 1.00D+00 1.21D+00 1.08D+00 1.17D+00 1.34D+00 + CP: 1.08D+00 + E= -210.356057833108 Delta-E= -0.000000000938 Rises=F Damp=F + DIIS: error= 4.57D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.356057833108 IErMin= 7 ErrMin= 4.57D-07 + ErrMax= 4.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-11 BMatP= 7.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.660D-04 0.176D-02-0.693D-02-0.339D-01-0.151D-01 0.251D+00 + Coeff-Com: 0.803D+00 + Coeff: 0.660D-04 0.176D-02-0.693D-02-0.339D-01-0.151D-01 0.251D+00 + Coeff: 0.803D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.95D-08 MaxDP=4.87D-06 DE=-9.38D-10 OVMax= 6.70D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.83D-08 CP: 1.00D+00 1.21D+00 1.08D+00 1.18D+00 1.42D+00 + CP: 1.25D+00 1.08D+00 + E= -210.356057833267 Delta-E= -0.000000000159 Rises=F Damp=F + DIIS: error= 1.76D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.356057833267 IErMin= 8 ErrMin= 1.76D-07 + ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 9.40D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.214D-03 0.349D-02 0.130D-03-0.130D-01-0.563D-01-0.167D-01 + Coeff-Com: 0.279D+00 0.804D+00 + Coeff: -0.214D-03 0.349D-02 0.130D-03-0.130D-01-0.563D-01-0.167D-01 + Coeff: 0.279D+00 0.804D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.59D-08 MaxDP=1.64D-06 DE=-1.59D-10 OVMax= 3.64D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.10D-08 CP: 1.00D+00 1.21D+00 1.08D+00 1.18D+00 1.44D+00 + CP: 1.30D+00 1.25D+00 1.22D+00 + E= -210.356057833293 Delta-E= -0.000000000026 Rises=F Damp=F + DIIS: error= 8.36D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.356057833293 IErMin= 9 ErrMin= 8.36D-08 + ErrMax= 8.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-13 BMatP= 1.23D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.110D-04-0.166D-03 0.102D-02 0.443D-02-0.192D-02-0.343D-01 + Coeff-Com: -0.831D-01 0.354D-01 0.108D+01 + Coeff: -0.110D-04-0.166D-03 0.102D-02 0.443D-02-0.192D-02-0.343D-01 + Coeff: -0.831D-01 0.354D-01 0.108D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.20D-09 MaxDP=2.85D-07 DE=-2.61D-11 OVMax= 1.89D-06 + + SCF Done: E(RwB97XD) = -210.356057833 A.U. after 9 cycles + NFock= 9 Conv=0.92D-08 -V/T= 2.0036 + KE= 2.095933923697D+02 PE=-7.415805726288D+02 EE= 1.968580526036D+02 + Leave Link 502 at Thu Aug 8 23:23:41 2024, MaxMem= 939524096 cpu: 418.5 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19003397D+02 + + Leave Link 801 at Thu Aug 8 23:23:41 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 23:23:41 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 23:23:41 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 23:24:32 2024, MaxMem= 939524096 cpu: 504.6 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.58D-02 1.02D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.55D-02 6.71D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 1.01D-03 6.71D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.12D-05 6.48D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.55D-08 5.09D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.74D-10 3.05D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.82D-12 2.41D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.64D-14 2.44D-08. + InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 + Solved reduced A of dimension 215 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 23:27:42 2024, MaxMem= 939524096 cpu: 1876.6 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 23:27:42 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 23:27:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 23:29:52 2024, MaxMem= 939524096 cpu: 1291.0 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.19077805D-01 9.98933613D-04-5.06988178D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.009211117 0.000527622 0.000666743 + 2 1 0.000870526 0.000109839 0.000080798 + 3 1 0.000607750 -0.000069081 0.000089706 + 4 7 0.010908514 0.000538814 -0.000673920 + 5 1 0.000612253 -0.000050712 -0.000079355 + 6 1 -0.001042570 -0.000091229 0.000889514 + 7 6 -0.009821779 -0.000499087 0.000245930 + 8 1 -0.000105616 0.000157508 -0.000226067 + 9 1 -0.001561326 -0.000397362 -0.000615439 + 10 8 -0.008819640 -0.000681888 0.001442994 + 11 1 -0.000859229 0.000455577 -0.001820904 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010908514 RMS 0.003451700 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.175379D+00 + 2 -0.120024D+00 0.901942D+00 + 3 -0.190982D-01 -0.238571D-01 0.639880D+00 + 4 -0.447034D-01 0.583741D-02 -0.542793D-02 0.289530D-01 + 5 0.583462D-02 -0.108799D+00 0.100676D+00 -0.108197D-01 0.131827D+00 + 6 -0.633143D-02 0.106549D+00 -0.273610D+00 0.811597D-02 -0.122430D+00 + 7 -0.549053D-01 0.177737D-01 0.274317D-01 0.815348D-02 0.214693D-03 + 8 0.163985D-01 -0.115512D+00 -0.969883D-01 -0.798857D-03 0.875749D-02 + 9 0.266446D-01 -0.100970D+00 -0.249553D+00 0.359078D-02 -0.136192D-01 + 10 -0.637119D-01 0.887836D-01 0.654281D-02 -0.791961D-02 0.179773D-02 + 11 0.955943D-01 -0.648009D+00 -0.276098D-01 0.205226D-02 -0.268850D-01 + 12 -0.159173D-02 0.323917D-01 -0.115386D+00 -0.494464D-02 0.335330D-01 + 13 0.276559D-02 0.557664D-02 -0.637573D-02 0.175054D-01 0.341448D-02 + 14 0.290403D-02 -0.296371D-01 0.483427D-01 0.357128D-02 -0.485338D-02 + 15 0.249700D-02 -0.138781D-01 -0.560678D-02 0.174217D-05 0.197135D-02 + 16 0.138204D-03 0.849927D-02 -0.179070D-03 -0.121536D-03 -0.288324D-03 + 17 0.168800D-02 0.126993D-03 -0.738210D-03 -0.420154D-03 -0.129816D-03 + 18 0.983377D-05 -0.472111D-04 0.201823D-03 -0.124414D-03 0.167002D-03 + 19 -0.397831D-02 -0.194636D-02 0.752060D-03 -0.128240D-03 0.812281D-04 + 20 -0.407129D-02 -0.753634D-02 -0.644548D-03 0.150882D-02 -0.320569D-04 + 21 -0.866608D-03 -0.296169D-02 0.222039D-03 0.129300D-03 0.104105D-03 + 22 0.533862D-03 0.813085D-03 -0.765279D-05 -0.310941D-03 -0.888389D-04 + 23 -0.715841D-04 0.465494D-04 0.211387D-03 -0.117897D-03 -0.147897D-05 + 24 0.354933D-04 -0.777347D-05 -0.289380D-04 0.178894D-04 -0.828890D-04 + 25 0.521639D-03 0.645179D-03 0.368846D-03 -0.163884D-03 0.368359D-04 + 26 -0.131131D-03 0.114211D-04 -0.245802D-03 -0.637067D-04 0.192601D-04 + 27 0.230205D-03 0.866417D-03 0.130259D-03 -0.117174D-03 -0.144071D-04 + 28 -0.128122D-01 -0.127170D-01 -0.218516D-02 0.111233D-02 0.974763D-05 + 29 0.664135D-02 0.305011D-02 0.446595D-03 -0.136532D-02 0.747752D-04 + 30 0.222284D-02 0.160252D-02 -0.218469D-02 -0.296591D-03 -0.248219D-03 + 31 0.773088D-03 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0.904358D-01 -0.809132D-01 0.253668D+00 + 25 0.129243D+00 0.947842D-02 -0.160935D-02 -0.105143D-01 0.177314D+00 + 26 -0.102065D-01 -0.741570D-02 0.260362D-02 0.629981D-02 -0.240120D-01 + 27 -0.196660D+00 0.195573D-01 -0.474897D-03 -0.204443D-01 -0.143602D+00 + 28 0.849730D-02 0.000000D+00 0.198969D-01 0.159186D-02 -0.344018D-02 + 29 -0.121738D-01 0.791007D-02 -0.319033D-01 0.218880D-02 0.621135D-02 + 30 -0.591181D-01 -0.295675D-02 0.243834D-01 0.139814D-01 0.245338D-02 + 31 0.421579D-02 -0.883596D-03 -0.968999D-03 0.110723D-02 -0.449336D-03 + 32 -0.883791D-02 0.112450D-02 -0.266312D-02 -0.332459D-03 0.126213D-02 + 33 -0.559711D-02 -0.123648D-02 0.269861D-02 -0.328804D-03 0.145613D-02 + 26 27 28 29 30 + 26 0.639324D-01 + 27 0.214418D-01 0.206087D+00 + 28 0.330078D-01 0.236966D-02 0.619673D+00 + 29 -0.190999D-01 -0.698987D-02 -0.107467D+00 0.376007D+00 + 30 -0.252816D-01 0.458739D-02 -0.936717D-01 0.380545D-01 0.459847D-01 + 31 -0.504476D-03 -0.289345D-02 -0.513787D+00 0.804875D-01 0.870849D-01 + 32 -0.555816D-02 0.499686D-03 0.356147D-01 -0.457044D-01 -0.866816D-02 + 33 -0.440031D-02 -0.890355D-03 0.832733D-01 -0.161219D-01 -0.605094D-02 + 31 32 33 + 31 0.529417D+00 + 32 -0.795375D-01 0.637187D-01 + 33 -0.868559D-01 0.171128D-01 0.109111D-01 + Leave Link 716 at Thu Aug 8 23:29:52 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 45 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000011344 + Cycle 3 NS= 96 Truncation Error = 0.000000005 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000020 at pt 69 + Maximum DWI gradient std dev = 0.002268022 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.356058 + Old End Point Energy = -210.356058 + Corrected End Point Energy = -210.356058 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077118 + New End-Old End Dist. = 0.000122 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 45 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.558993 -0.464805 0.046781 + 2 1 1.597283 -1.008122 0.988893 + 3 1 1.698543 -1.048141 -0.868354 + 4 7 1.366731 0.783344 0.068785 + 5 1 1.347019 1.172845 -0.872875 + 6 1 -0.590138 1.124652 0.317817 + 7 6 -1.481402 0.560888 0.047840 + 8 1 -1.898557 0.972974 -0.875668 + 9 1 -2.205312 0.699703 0.850801 + 10 8 -1.232509 -0.818034 -0.087110 + 11 1 -0.301726 -0.959220 -0.240481 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 3.45703 + # OF POINTS ALONG THE PATH = 45 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 46 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 23:29:52 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.563965 -0.464518 0.047147 + 2 1 0 1.602824 -1.007419 0.989414 + 3 1 0 1.702517 -1.048585 -0.867768 + 4 7 0 1.371764 0.783590 0.068469 + 5 1 0 1.350997 1.172524 -0.873392 + 6 1 0 -0.596817 1.124126 0.323631 + 7 6 0 -1.486695 0.560614 0.047969 + 8 1 0 -1.899191 0.974014 -0.877164 + 9 1 0 -2.215420 0.697118 0.846833 + 10 8 0 -1.236099 -0.818304 -0.086494 + 11 1 0 -0.306935 -0.956378 -0.252679 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088172 0.000000 + 3 H 1.094258 1.860311 0.000000 + 4 N 1.263001 2.027127 2.083939 0.000000 + 5 H 1.890147 2.878475 2.248761 1.019217 0.000000 + 6 H 2.696148 3.134513 3.380391 2.014046 2.286741 + 7 C 3.218295 3.590289 3.687705 2.867215 3.045625 + 8 H 3.862276 4.435572 4.130775 3.410224 3.256247 + 9 H 4.033937 4.183870 4.619261 3.671678 3.988047 + 10 O 2.825488 3.041846 3.049407 3.064478 3.357927 + 11 H 1.957572 2.278723 2.103506 2.438986 2.768799 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.088769 0.000000 + 8 H 1.777814 1.094040 0.000000 + 9 H 1.753840 1.089889 1.774496 0.000000 + 10 O 2.085646 1.407939 2.068152 2.031421 0.000000 + 11 H 2.178224 1.945119 2.579083 2.754140 0.953954 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7696434 3.9496707 3.2408392 + Leave Link 202 at Thu Aug 8 23:29:52 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 124.6170327560 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039772595 Hartrees. + Nuclear repulsion after empirical dispersion term = 124.6130554965 Hartrees. + Leave Link 301 at Thu Aug 8 23:29:52 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 23:29:53 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 23:29:53 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000255 0.000014 -0.000317 + Rot= 1.000000 -0.000169 0.000078 -0.000051 Ang= -0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.435388306618 + Leave Link 401 at Thu Aug 8 23:29:55 2024, MaxMem= 939524096 cpu: 17.3 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.356491419625 + DIIS: error= 3.84D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.356491419625 IErMin= 1 ErrMin= 3.84D-04 + ErrMax= 3.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-05 BMatP= 4.80D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.574 Goal= None Shift= 0.000 + RMSDP=3.84D-05 MaxDP=1.78D-03 OVMax= 2.35D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.83D-05 CP: 9.99D-01 + E= -210.356532851097 Delta-E= -0.000041431472 Rises=F Damp=F + DIIS: error= 4.75D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.356532851097 IErMin= 2 ErrMin= 4.75D-05 + ErrMax= 4.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 4.80D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.715D-01 0.107D+01 + Coeff: -0.715D-01 0.107D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=8.18D-06 MaxDP=4.11D-04 DE=-4.14D-05 OVMax= 6.86D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.12D-06 CP: 9.99D-01 1.17D+00 + E= -210.356534568140 Delta-E= -0.000001717043 Rises=F Damp=F + DIIS: error= 2.88D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.356534568140 IErMin= 3 ErrMin= 2.88D-05 + ErrMax= 2.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-07 BMatP= 1.40D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.469D-01 0.444D+00 0.603D+00 + Coeff: -0.469D-01 0.444D+00 0.603D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=2.12D-06 MaxDP=1.46D-04 DE=-1.72D-06 OVMax= 2.12D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.82D-06 CP: 9.99D-01 1.19D+00 8.95D-01 + E= -210.356535051746 Delta-E= -0.000000483606 Rises=F Damp=F + DIIS: error= 1.26D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.356535051746 IErMin= 4 ErrMin= 1.26D-05 + ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-08 BMatP= 6.60D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.163D-02-0.484D-01 0.214D+00 0.836D+00 + Coeff: -0.163D-02-0.484D-01 0.214D+00 0.836D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=1.13D-06 MaxDP=4.58D-05 DE=-4.84D-07 OVMax= 1.12D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.34D-07 CP: 9.99D-01 1.21D+00 1.04D+00 1.04D+00 + E= -210.356535127776 Delta-E= -0.000000076030 Rises=F Damp=F + DIIS: error= 2.91D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.356535127776 IErMin= 5 ErrMin= 2.91D-06 + ErrMax= 2.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-09 BMatP= 7.15D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.304D-02-0.517D-01 0.197D-01 0.237D+00 0.792D+00 + Coeff: 0.304D-02-0.517D-01 0.197D-01 0.237D+00 0.792D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=3.68D-07 MaxDP=2.12D-05 DE=-7.60D-08 OVMax= 3.69D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.27D-07 CP: 9.99D-01 1.21D+00 1.07D+00 1.14D+00 1.19D+00 + E= -210.356535133383 Delta-E= -0.000000005606 Rises=F Damp=F + DIIS: error= 1.26D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.356535133383 IErMin= 6 ErrMin= 1.26D-06 + ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-10 BMatP= 3.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.159D-02-0.189D-01-0.144D-01 0.127D-01 0.340D+00 0.679D+00 + Coeff: 0.159D-02-0.189D-01-0.144D-01 0.127D-01 0.340D+00 0.679D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=1.43D-07 MaxDP=9.06D-06 DE=-5.61D-09 OVMax= 1.26D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.87D-08 CP: 9.99D-01 1.21D+00 1.08D+00 1.16D+00 1.35D+00 + CP: 1.08D+00 + E= -210.356535134378 Delta-E= -0.000000000995 Rises=F Damp=F + DIIS: error= 4.49D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.356535134378 IErMin= 7 ErrMin= 4.49D-07 + ErrMax= 4.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-11 BMatP= 8.04D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.697D-04 0.163D-02-0.706D-02-0.327D-01-0.139D-01 0.241D+00 + Coeff-Com: 0.811D+00 + Coeff: 0.697D-04 0.163D-02-0.706D-02-0.327D-01-0.139D-01 0.241D+00 + Coeff: 0.811D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=7.21D-08 MaxDP=5.19D-06 DE=-9.95D-10 OVMax= 6.43D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.86D-08 CP: 9.99D-01 1.21D+00 1.08D+00 1.17D+00 1.42D+00 + CP: 1.25D+00 1.09D+00 + E= -210.356535134533 Delta-E= -0.000000000155 Rises=F Damp=F + DIIS: error= 1.71D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.356535134533 IErMin= 8 ErrMin= 1.71D-07 + ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 9.46D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.205D-03 0.335D-02 0.127D-04-0.125D-01-0.551D-01-0.161D-01 + Coeff-Com: 0.280D+00 0.801D+00 + Coeff: -0.205D-03 0.335D-02 0.127D-04-0.125D-01-0.551D-01-0.161D-01 + Coeff: 0.280D+00 0.801D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=2.63D-08 MaxDP=1.75D-06 DE=-1.55D-10 OVMax= 3.41D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.08D-08 CP: 9.99D-01 1.21D+00 1.08D+00 1.17D+00 1.44D+00 + CP: 1.30D+00 1.25D+00 1.21D+00 + E= -210.356535134566 Delta-E= -0.000000000032 Rises=F Damp=F + DIIS: error= 8.23D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.356535134566 IErMin= 9 ErrMin= 8.23D-08 + ErrMax= 8.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-13 BMatP= 1.22D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.117D-04-0.131D-03 0.997D-03 0.405D-02-0.224D-02-0.318D-01 + Coeff-Com: -0.786D-01 0.395D-01 0.107D+01 + Coeff: -0.117D-04-0.131D-03 0.997D-03 0.405D-02-0.224D-02-0.318D-01 + Coeff: -0.786D-01 0.395D-01 0.107D+01 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=9.01D-09 MaxDP=3.33D-07 DE=-3.22D-11 OVMax= 1.75D-06 + + SCF Done: E(RwB97XD) = -210.356535135 A.U. after 9 cycles + NFock= 9 Conv=0.90D-08 -V/T= 2.0037 + KE= 2.095900406268D+02 PE=-7.412598776622D+02 EE= 1.967002464043D+02 + Leave Link 502 at Thu Aug 8 23:30:36 2024, MaxMem= 939524096 cpu: 400.7 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18919107D+02 + + Leave Link 801 at Thu Aug 8 23:30:36 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 23:30:37 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 23:30:37 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 23:31:26 2024, MaxMem= 939524096 cpu: 490.6 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.57D-02 1.02D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.55D-02 6.69D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 1.01D-03 6.70D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.12D-05 6.39D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.55D-08 5.00D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.73D-10 3.05D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.82D-12 2.42D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.60D-14 2.46D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 7.11D-16 3.01D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 23:34:40 2024, MaxMem= 939524096 cpu: 1910.3 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 23:34:40 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 23:34:40 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 23:36:56 2024, MaxMem= 939524096 cpu: 1353.2 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.16086133D-01 3.11846475D-05-5.13194393D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.008886234 0.000514613 0.000661545 + 2 1 0.000825334 0.000105588 0.000079385 + 3 1 0.000606638 -0.000065724 0.000091181 + 4 7 0.010478369 0.000510694 -0.000675870 + 5 1 0.000604080 -0.000047495 -0.000077561 + 6 1 -0.001023296 -0.000076806 0.000883619 + 7 6 -0.009445368 -0.000490094 0.000232382 + 8 1 -0.000083174 0.000154989 -0.000219097 + 9 1 -0.001512642 -0.000392620 -0.000610786 + 10 8 -0.008448377 -0.000646060 0.001513178 + 11 1 -0.000887799 0.000432915 -0.001877976 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010478369 RMS 0.003323268 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.174920D+00 + 2 -0.119953D+00 0.902406D+00 + 3 -0.184682D-01 -0.242314D-01 0.640036D+00 + 4 -0.447749D-01 0.581934D-02 -0.554581D-02 0.289012D-01 + 5 0.587204D-02 -0.108773D+00 0.100692D+00 -0.108849D-01 0.131777D+00 + 6 -0.649813D-02 0.106561D+00 -0.273791D+00 0.824256D-02 -0.122416D+00 + 7 -0.549582D-01 0.176786D-01 0.271672D-01 0.818884D-02 0.206397D-03 + 8 0.162733D-01 -0.115582D+00 -0.970248D-01 -0.768390D-03 0.875280D-02 + 9 0.263529D-01 -0.100962D+00 -0.249307D+00 0.355488D-02 -0.136555D-01 + 10 -0.636246D-01 0.889412D-01 0.639862D-02 -0.797343D-02 0.180745D-02 + 11 0.955172D-01 -0.648510D+00 -0.272647D-01 0.210456D-02 -0.268505D-01 + 12 -0.173782D-02 0.326673D-01 -0.115411D+00 -0.496384D-02 0.335405D-01 + 13 0.274083D-02 0.557306D-02 -0.642040D-02 0.175248D-01 0.341402D-02 + 14 0.294726D-02 -0.296210D-01 0.483544D-01 0.357757D-02 -0.484869D-02 + 15 0.249091D-02 -0.138935D-01 -0.564885D-02 -0.284927D-05 0.197850D-02 + 16 0.950426D-05 0.817540D-02 -0.168054D-03 -0.873528D-04 -0.274443D-03 + 17 0.164932D-02 0.105096D-03 -0.718804D-03 -0.408440D-03 -0.127838D-03 + 18 0.191648D-04 -0.598576D-04 0.209072D-03 -0.128266D-03 0.165411D-03 + 19 -0.382424D-02 -0.184182D-02 0.761292D-03 -0.129339D-03 0.826660D-04 + 20 -0.395653D-02 -0.721255D-02 -0.652313D-03 0.145913D-02 -0.354247D-04 + 21 -0.851893D-03 -0.287168D-02 0.186842D-03 0.134692D-03 0.102271D-03 + 22 0.517245D-03 0.777003D-03 -0.334063D-05 -0.298387D-03 -0.873300D-04 + 23 -0.698487D-04 0.355248D-04 0.207083D-03 -0.115359D-03 -0.196726D-05 + 24 0.381377D-04 0.274106D-05 -0.282923D-04 0.150451D-04 -0.826598D-04 + 25 0.508805D-03 0.600078D-03 0.363430D-03 -0.158986D-03 0.364706D-04 + 26 -0.124950D-03 -0.386416D-05 -0.240530D-03 -0.632163D-04 0.197457D-04 + 27 0.229067D-03 0.841546D-03 0.133441D-03 -0.115215D-03 -0.138205D-04 + 28 -0.123439D-01 -0.122789D-01 -0.221285D-02 0.104885D-02 0.128739D-05 + 29 0.637782D-02 0.282172D-02 0.429446D-03 -0.131652D-02 0.750136D-04 + 30 0.225019D-02 0.159514D-02 -0.212573D-02 -0.278765D-03 -0.236674D-03 + 31 0.829088D-03 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-0.734735D-02 0.912522D-02 -0.245294D-01 -0.890045D-01 0.294887D-01 + 23 -0.385750D-02 0.782351D-02 -0.132642D-01 0.273583D-01 -0.723640D-01 + 24 -0.639977D-03 0.206409D-02 -0.570330D-02 -0.805036D-01 0.709921D-01 + 25 -0.162909D-01 0.169773D-02 0.212942D-01 -0.168538D+00 0.157326D-01 + 26 -0.879883D-02 0.309249D-02 0.124701D-01 0.770418D-02 -0.453843D-01 + 27 -0.647776D-02 0.139310D-02 0.751970D-02 0.130669D+00 -0.158154D-01 + 28 0.128946D-01 -0.231990D-01 0.913100D-04 -0.989779D-01 0.489624D-01 + 29 0.217335D-02 -0.344852D-01 -0.372813D-02 0.482900D-02 -0.243039D+00 + 30 0.197788D-02 -0.105728D-01 -0.330115D-03 0.387624D-02 -0.171136D-01 + 31 -0.416962D-02 -0.407562D-02 -0.105852D-02 -0.532661D-02 0.907641D-02 + 32 0.922214D-03 0.193243D-02 -0.391480D-03 0.435063D-01 -0.136722D-01 + 33 0.105166D-02 0.673313D-03 0.142738D-02 0.492523D-02 -0.733917D-03 + 21 22 23 24 25 + 21 0.568935D+00 + 22 -0.803954D-01 0.879773D-01 + 23 0.675608D-01 -0.403000D-01 0.962428D-01 + 24 -0.241905D+00 0.894518D-01 -0.812858D-01 0.254191D+00 + 25 0.129469D+00 0.944631D-02 -0.158638D-02 -0.103570D-01 0.179199D+00 + 26 -0.977470D-02 -0.748044D-02 0.258593D-02 0.629799D-02 -0.237604D-01 + 27 -0.195362D+00 0.196981D-01 -0.456158D-03 -0.203676D-01 -0.143836D+00 + 28 0.895479D-02 0.318027D-04 0.196407D-01 0.153793D-02 -0.358243D-02 + 29 -0.116503D-01 0.799760D-02 -0.319776D-01 0.219906D-02 0.620038D-02 + 30 -0.593584D-01 -0.299070D-02 0.245206D-01 0.139837D-01 0.249589D-02 + 31 0.423221D-02 -0.849921D-03 -0.939102D-03 0.106806D-02 -0.357466D-03 + 32 -0.951512D-02 0.109916D-02 -0.253966D-02 -0.289640D-03 0.126889D-02 + 33 -0.551590D-02 -0.123839D-02 0.261707D-02 -0.302260D-03 0.142494D-02 + 26 27 28 29 30 + 26 0.638286D-01 + 27 0.209509D-01 0.204669D+00 + 28 0.332042D-01 0.238397D-02 0.617340D+00 + 29 -0.188204D-01 -0.683887D-02 -0.105966D+00 0.375519D+00 + 30 -0.252355D-01 0.445297D-02 -0.101237D+00 0.381535D-01 0.490635D-01 + 31 -0.475655D-03 -0.288623D-02 -0.511986D+00 0.789406D-01 0.941051D-01 + 32 -0.565732D-02 0.487441D-03 0.337733D-01 -0.454290D-01 -0.867418D-02 + 33 -0.435182D-02 -0.841185D-03 0.903741D-01 -0.168836D-01 -0.881560D-02 + 31 32 33 + 31 0.527031D+00 + 32 -0.778535D-01 0.633613D-01 + 33 -0.938972D-01 0.177656D-01 0.135838D-01 + Leave Link 716 at Thu Aug 8 23:36:56 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 46 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000011621 + Cycle 3 NS= 96 Truncation Error = 0.000000006 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000013 at pt 71 + Maximum DWI gradient std dev = 0.002504987 at pt 25 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.356535 + Old End Point Energy = -210.356535 + Corrected End Point Energy = -210.356535 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077118 + New End-Old End Dist. = 0.000131 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 46 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.563965 -0.464518 0.047146 + 2 1 1.602827 -1.007417 0.989415 + 3 1 1.702516 -1.048585 -0.867767 + 4 7 1.371764 0.783591 0.068468 + 5 1 1.350996 1.172525 -0.873392 + 6 1 -0.596834 1.124127 0.323630 + 7 6 -1.486695 0.560613 0.047970 + 8 1 -1.899189 0.974009 -0.877156 + 9 1 -2.215410 0.697119 0.846827 + 10 8 -1.236095 -0.818304 -0.086495 + 11 1 -0.306995 -0.956376 -0.252663 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 3.53415 + # OF POINTS ALONG THE PATH = 46 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 47 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 23:36:56 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.568898 -0.464230 0.047520 + 2 1 0 1.608226 -1.006721 0.989942 + 3 1 0 1.706591 -1.049022 -0.867154 + 4 7 0 1.376741 0.783831 0.068141 + 5 1 0 1.355039 1.172216 -0.873913 + 6 1 0 -0.603586 1.123666 0.329565 + 7 6 0 -1.491932 0.560338 0.048096 + 8 1 0 -1.899697 0.975059 -0.878651 + 9 1 0 -2.225493 0.694487 0.842774 + 10 8 0 -1.239636 -0.818566 -0.085832 + 11 1 0 -0.312499 -0.953605 -0.265608 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088118 0.000000 + 3 H 1.094335 1.860180 0.000000 + 4 N 1.262936 2.027160 2.083969 0.000000 + 5 H 1.890167 2.878511 2.248896 1.019206 0.000000 + 6 H 2.705670 3.141140 3.389635 2.026210 2.299333 + 7 C 3.227758 3.599129 3.695710 2.877436 3.054463 + 8 H 3.867881 4.441240 4.135499 3.415850 3.260706 + 9 H 4.046289 4.196805 4.628710 3.685665 3.999432 + 10 O 2.833937 3.050083 3.056767 3.071939 3.364019 + 11 H 1.969058 2.295302 2.108953 2.446140 2.769446 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.088909 0.000000 + 8 H 1.778137 1.094132 0.000000 + 9 H 1.754469 1.089780 1.774308 0.000000 + 10 O 2.085517 1.408178 2.069138 2.030653 0.000000 + 11 H 2.180371 1.944607 2.571919 2.757583 0.954012 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7699452 3.9247212 3.2242764 + Leave Link 202 at Thu Aug 8 23:36:56 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 124.4586626137 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039802132 Hartrees. + Nuclear repulsion after empirical dispersion term = 124.4546824004 Hartrees. + Leave Link 301 at Thu Aug 8 23:36:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 23:36:57 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 23:36:57 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000260 0.000013 -0.000336 + Rot= 1.000000 -0.000177 0.000079 -0.000050 Ang= -0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.436070732743 + Leave Link 401 at Thu Aug 8 23:36:59 2024, MaxMem= 939524096 cpu: 15.8 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.356951601528 + DIIS: error= 3.91D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.356951601528 IErMin= 1 ErrMin= 3.91D-04 + ErrMax= 3.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-05 BMatP= 5.23D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.91D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.573 Goal= None Shift= 0.000 + RMSDP=4.00D-05 MaxDP=1.92D-03 OVMax= 2.47D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.98D-05 CP: 9.99D-01 + E= -210.356996488729 Delta-E= -0.000044887201 Rises=F Damp=F + DIIS: error= 5.00D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.356996488729 IErMin= 2 ErrMin= 5.00D-05 + ErrMax= 5.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 5.23D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.725D-01 0.107D+01 + Coeff: -0.725D-01 0.107D+01 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=8.53D-06 MaxDP=4.37D-04 DE=-4.49D-05 OVMax= 7.17D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.28D-06 CP: 9.99D-01 1.17D+00 + E= -210.356998325991 Delta-E= -0.000001837262 Rises=F Damp=F + DIIS: error= 2.93D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.356998325991 IErMin= 3 ErrMin= 2.93D-05 + ErrMax= 2.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-07 BMatP= 1.50D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.466D-01 0.441D+00 0.606D+00 + Coeff: -0.466D-01 0.441D+00 0.606D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=2.19D-06 MaxDP=1.49D-04 DE=-1.84D-06 OVMax= 2.26D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.88D-06 CP: 9.99D-01 1.19D+00 8.95D-01 + E= -210.356998835306 Delta-E= -0.000000509316 Rises=F Damp=F + DIIS: error= 1.32D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.356998835306 IErMin= 4 ErrMin= 1.32D-05 + ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-08 BMatP= 6.96D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.163D-02-0.476D-01 0.219D+00 0.830D+00 + Coeff: -0.163D-02-0.476D-01 0.219D+00 0.830D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=1.16D-06 MaxDP=4.68D-05 DE=-5.09D-07 OVMax= 1.17D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.56D-07 CP: 9.99D-01 1.21D+00 1.04D+00 1.04D+00 + E= -210.356998917329 Delta-E= -0.000000082022 Rises=F Damp=F + DIIS: error= 2.93D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.356998917329 IErMin= 5 ErrMin= 2.93D-06 + ErrMax= 2.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-09 BMatP= 7.86D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.300D-02-0.511D-01 0.216D-01 0.235D+00 0.791D+00 + Coeff: 0.300D-02-0.511D-01 0.216D-01 0.235D+00 0.791D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=3.79D-07 MaxDP=2.19D-05 DE=-8.20D-08 OVMax= 3.91D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.35D-07 CP: 9.99D-01 1.21D+00 1.07D+00 1.13D+00 1.19D+00 + E= -210.356998923186 Delta-E= -0.000000005858 Rises=F Damp=F + DIIS: error= 1.29D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.356998923186 IErMin= 6 ErrMin= 1.29D-06 + ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-10 BMatP= 4.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.159D-02-0.190D-01-0.142D-01 0.132D-01 0.344D+00 0.674D+00 + Coeff: 0.159D-02-0.190D-01-0.142D-01 0.132D-01 0.344D+00 0.674D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=1.47D-07 MaxDP=9.43D-06 DE=-5.86D-09 OVMax= 1.37D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.09D-08 CP: 9.99D-01 1.21D+00 1.08D+00 1.15D+00 1.35D+00 + CP: 1.08D+00 + E= -210.356998924245 Delta-E= -0.000000001059 Rises=F Damp=F + DIIS: error= 4.36D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.356998924245 IErMin= 7 ErrMin= 4.36D-07 + ErrMax= 4.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-11 BMatP= 8.74D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.772D-04 0.146D-02-0.717D-02-0.317D-01-0.118D-01 0.235D+00 + Coeff-Com: 0.814D+00 + Coeff: 0.772D-04 0.146D-02-0.717D-02-0.317D-01-0.118D-01 0.235D+00 + Coeff: 0.814D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=7.45D-08 MaxDP=5.49D-06 DE=-1.06D-09 OVMax= 6.48D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.90D-08 CP: 9.99D-01 1.21D+00 1.08D+00 1.16D+00 1.42D+00 + CP: 1.24D+00 1.10D+00 + E= -210.356998924405 Delta-E= -0.000000000160 Rises=F Damp=F + DIIS: error= 1.71D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.356998924405 IErMin= 8 ErrMin= 1.71D-07 + ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 9.60D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.196D-03 0.322D-02-0.986D-04-0.122D-01-0.534D-01-0.155D-01 + Coeff-Com: 0.280D+00 0.798D+00 + Coeff: -0.196D-03 0.322D-02-0.986D-04-0.122D-01-0.534D-01-0.155D-01 + Coeff: 0.280D+00 0.798D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=2.68D-08 MaxDP=1.86D-06 DE=-1.60D-10 OVMax= 3.14D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.08D-08 CP: 9.99D-01 1.21D+00 1.08D+00 1.16D+00 1.45D+00 + CP: 1.30D+00 1.26D+00 1.20D+00 + E= -210.356998924427 Delta-E= -0.000000000022 Rises=F Damp=F + DIIS: error= 7.95D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.356998924427 IErMin= 9 ErrMin= 7.95D-08 + ErrMax= 7.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-13 BMatP= 1.22D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D-04-0.940D-04 0.958D-03 0.366D-02-0.255D-02-0.296D-01 + Coeff-Com: -0.731D-01 0.442D-01 0.106D+01 + Coeff: -0.126D-04-0.940D-04 0.958D-03 0.366D-02-0.255D-02-0.296D-01 + Coeff: -0.731D-01 0.442D-01 0.106D+01 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=8.83D-09 MaxDP=3.85D-07 DE=-2.19D-11 OVMax= 1.58D-06 + + SCF Done: E(RwB97XD) = -210.356998924 A.U. after 9 cycles + NFock= 9 Conv=0.88D-08 -V/T= 2.0037 + KE= 2.095867758861D+02 PE=-7.409427193602D+02 EE= 1.965442621493D+02 + Leave Link 502 at Thu Aug 8 23:37:41 2024, MaxMem= 939524096 cpu: 411.1 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18823205D+02 + + Leave Link 801 at Thu Aug 8 23:37:41 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 23:37:42 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 23:37:42 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 23:38:35 2024, MaxMem= 939524096 cpu: 533.2 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.57D-02 1.02D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.54D-02 6.66D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 1.01D-03 6.68D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.11D-05 6.29D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.53D-08 4.91D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.72D-10 3.03D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.82D-12 2.46D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.58D-14 2.44D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 7.58D-16 2.86D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 23:41:49 2024, MaxMem= 939524096 cpu: 1910.7 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 23:41:50 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 23:41:50 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 23:44:00 2024, MaxMem= 939524096 cpu: 1299.8 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.12680264D-01-1.04310013D-03-5.19809309D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.008562137 0.000499154 0.000654941 + 2 1 0.000780653 0.000101538 0.000078152 + 3 1 0.000603935 -0.000062936 0.000092603 + 4 7 0.010063442 0.000487972 -0.000677311 + 5 1 0.000597682 -0.000044626 -0.000076260 + 6 1 -0.000991768 -0.000068315 0.000874187 + 7 6 -0.009090424 -0.000478015 0.000224834 + 8 1 -0.000062954 0.000151600 -0.000212188 + 9 1 -0.001467232 -0.000389036 -0.000606613 + 10 8 -0.008078895 -0.000611357 0.001579096 + 11 1 -0.000916576 0.000414023 -0.001931441 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010063442 RMS 0.003198557 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.174673D+00 + 2 -0.119790D+00 0.902914D+00 + 3 -0.178167D-01 -0.245886D-01 0.640214D+00 + 4 -0.448498D-01 0.578765D-02 -0.563927D-02 0.288457D-01 + 5 0.589424D-02 -0.108750D+00 0.100712D+00 -0.109358D-01 0.131729D+00 + 6 -0.664274D-02 0.106576D+00 -0.273974D+00 0.834002D-02 -0.122405D+00 + 7 -0.550108D-01 0.176025D-01 0.269284D-01 0.822371D-02 0.199129D-03 + 8 0.161577D-01 -0.115651D+00 -0.970580D-01 -0.739753D-03 0.874759D-02 + 9 0.260929D-01 -0.100950D+00 -0.249051D+00 0.352263D-02 -0.136920D-01 + 10 -0.635033D-01 0.891198D-01 0.626001D-02 -0.799867D-02 0.181619D-02 + 11 0.954696D-01 -0.649002D+00 -0.269083D-01 0.215241D-02 -0.268168D-01 + 12 -0.187460D-02 0.329497D-01 -0.115433D+00 -0.498871D-02 0.335462D-01 + 13 0.272346D-02 0.557284D-02 -0.646446D-02 0.175427D-01 0.341383D-02 + 14 0.298574D-02 -0.296056D-01 0.483664D-01 0.358346D-02 -0.484389D-02 + 15 0.249016D-02 -0.139084D-01 -0.569161D-02 -0.591655D-05 0.198654D-02 + 16 -0.135339D-03 0.783775D-02 -0.146593D-03 -0.872784D-04 -0.263976D-03 + 17 0.158967D-02 0.797444D-04 -0.702356D-03 -0.396527D-03 -0.125419D-03 + 18 0.240050D-04 -0.728905D-04 0.215471D-03 -0.130380D-03 0.164369D-03 + 19 -0.366455D-02 -0.172971D-02 0.768746D-03 -0.119109D-03 0.847165D-04 + 20 -0.380631D-02 -0.688226D-02 -0.656063D-03 0.141941D-02 -0.386487D-04 + 21 -0.830047D-03 -0.277651D-02 0.153463D-03 0.143892D-03 0.100688D-03 + 22 0.500841D-03 0.740836D-03 0.000000D+00 -0.287645D-03 -0.859496D-04 + 23 -0.727176D-04 0.235399D-04 0.202385D-03 -0.113350D-03 -0.240630D-05 + 24 0.407155D-04 0.123039D-04 -0.276216D-04 0.117404D-04 -0.824897D-04 + 25 0.494957D-03 0.554082D-03 0.357933D-03 -0.156323D-03 0.360060D-04 + 26 -0.125625D-03 -0.213271D-04 -0.236236D-03 -0.636607D-04 0.202412D-04 + 27 0.226175D-03 0.815709D-03 0.136241D-03 -0.113822D-03 -0.132561D-04 + 28 -0.118029D-01 -0.118188D-01 -0.223492D-02 0.983837D-03 -0.775879D-05 + 29 0.611533D-02 0.259341D-02 0.411404D-03 -0.127174D-02 0.751725D-04 + 30 0.227765D-02 0.158389D-02 -0.206568D-02 -0.261717D-03 -0.225468D-03 + 31 0.574748D-03 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-0.724485D-02 0.911446D-02 -0.245407D-01 -0.881601D-01 0.291297D-01 + 23 -0.381585D-02 0.784307D-02 -0.132537D-01 0.271264D-01 -0.726260D-01 + 24 -0.686145D-03 0.214405D-02 -0.588356D-02 -0.795341D-01 0.712425D-01 + 25 -0.163600D-01 0.166304D-02 0.211141D-01 -0.170275D+00 0.155121D-01 + 26 -0.887603D-02 0.305964D-02 0.124225D-01 0.735500D-02 -0.453992D-01 + 27 -0.665022D-02 0.140219D-02 0.764394D-02 0.130924D+00 -0.154789D-01 + 28 0.127921D-01 -0.231712D-01 0.170318D-03 -0.987655D-01 0.491209D-01 + 29 0.240027D-02 -0.345617D-01 -0.379563D-02 0.487291D-02 -0.243021D+00 + 30 0.203367D-02 -0.108103D-01 -0.243192D-03 0.438300D-02 -0.171527D-01 + 31 -0.387044D-02 -0.403911D-02 -0.108681D-02 -0.545541D-02 0.858326D-02 + 32 0.852270D-03 0.189305D-02 -0.422806D-03 0.435336D-01 -0.135511D-01 + 33 0.107642D-02 0.718229D-03 0.138231D-02 0.488817D-02 -0.675918D-03 + 21 22 23 24 25 + 21 0.569152D+00 + 22 -0.794968D-01 0.869975D-01 + 23 0.678554D-01 -0.399079D-01 0.964599D-01 + 24 -0.242361D+00 0.884533D-01 -0.816665D-01 0.254718D+00 + 25 0.129697D+00 0.941087D-02 -0.156514D-02 -0.101998D-01 0.181110D+00 + 26 -0.932736D-02 -0.754862D-02 0.256577D-02 0.629449D-02 -0.234957D-01 + 27 -0.194036D+00 0.198383D-01 -0.438589D-03 -0.202837D-01 -0.144065D+00 + 28 0.942182D-02 0.676218D-04 0.193796D-01 0.148297D-02 -0.372296D-02 + 29 -0.110843D-01 0.808045D-02 -0.320557D-01 0.220665D-02 0.617865D-02 + 30 -0.596274D-01 -0.302617D-02 0.246652D-01 0.139814D-01 0.254248D-02 + 31 0.425316D-02 -0.820459D-03 -0.906742D-03 0.102711D-02 -0.267920D-03 + 32 -0.102290D-01 0.107258D-02 -0.240957D-02 -0.245392D-03 0.127548D-02 + 33 -0.543129D-02 -0.124013D-02 0.253207D-02 -0.272894D-03 0.138925D-02 + 26 27 28 29 30 + 26 0.637245D-01 + 27 0.204537D-01 0.203222D+00 + 28 0.334008D-01 0.240087D-02 0.614570D+00 + 29 -0.185377D-01 -0.668610D-02 -0.104464D+00 0.375035D+00 + 30 -0.252003D-01 0.431015D-02 -0.109187D+00 0.382575D-01 0.525557D-01 + 31 -0.438451D-03 -0.287721D-02 -0.509832D+00 0.773967D-01 0.101471D+00 + 32 -0.575818D-02 0.473938D-03 0.319413D-01 -0.451507D-01 -0.866916D-02 + 33 -0.429567D-02 -0.787164D-03 0.978356D-01 -0.176849D-01 -0.119566D-01 + 31 32 33 + 31 0.524643D+00 + 32 -0.760438D-01 0.630321D-01 + 33 -0.101189D+00 0.184790D-01 0.166556D-01 + Leave Link 716 at Thu Aug 8 23:44:00 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 47 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000011793 + Cycle 3 NS= 96 Truncation Error = 0.000000007 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000016 at pt 17 + Maximum DWI gradient std dev = 0.002781241 at pt 25 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.356999 + Old End Point Energy = -210.356999 + Corrected End Point Energy = -210.356999 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077118 + New End-Old End Dist. = 0.000138 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 47 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.568898 -0.464230 0.047519 + 2 1 1.608229 -1.006720 0.989942 + 3 1 1.706590 -1.049021 -0.867153 + 4 7 1.376741 0.783831 0.068140 + 5 1 1.355040 1.172216 -0.873914 + 6 1 -0.603590 1.123662 0.329561 + 7 6 -1.491933 0.560337 0.048097 + 8 1 -1.899696 0.975054 -0.878642 + 9 1 -2.225484 0.694488 0.842768 + 10 8 -1.239632 -0.818566 -0.085832 + 11 1 -0.312565 -0.953600 -0.265590 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 3.61127 + # OF POINTS ALONG THE PATH = 47 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 48 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 23:44:00 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.573788 -0.463943 0.047901 + 2 1 0 1.613477 -1.006031 0.990476 + 3 1 0 1.710764 -1.049452 -0.866512 + 4 7 0 1.381659 0.784069 0.067803 + 5 1 0 1.359163 1.171917 -0.874441 + 6 1 0 -0.610338 1.123209 0.335581 + 7 6 0 -1.497118 0.560062 0.048224 + 8 1 0 -1.900083 0.976112 -0.880133 + 9 1 0 -2.235547 0.691809 0.838632 + 10 8 0 -1.243119 -0.818821 -0.085122 + 11 1 0 -0.318383 -0.950871 -0.279285 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088063 0.000000 + 3 H 1.094411 1.860042 0.000000 + 4 N 1.262871 2.027195 2.084000 0.000000 + 5 H 1.890190 2.878550 2.249038 1.019194 0.000000 + 6 H 2.715183 3.147682 3.398971 2.038326 2.312025 + 7 C 3.237136 3.607809 3.703753 2.887546 3.063335 + 8 H 3.873343 4.446704 4.140207 3.421300 3.265128 + 9 H 4.058578 4.209597 4.638198 3.699577 4.010868 + 10 O 2.842287 3.058120 3.064178 3.079302 3.370154 + 11 H 1.981024 2.312448 2.114708 2.453696 2.770307 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.089077 0.000000 + 8 H 1.778494 1.094224 0.000000 + 9 H 1.755127 1.089669 1.774124 0.000000 + 10 O 2.085398 1.408409 2.070128 2.029836 0.000000 + 11 H 2.182912 1.944119 2.564383 2.761097 0.954083 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7700589 3.9002268 3.2079948 + Leave Link 202 at Thu Aug 8 23:44:01 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 124.3018737057 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039829055 Hartrees. + Nuclear repulsion after empirical dispersion term = 124.2978908002 Hartrees. + Leave Link 301 at Thu Aug 8 23:44:01 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 23:44:01 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 23:44:01 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000264 0.000010 -0.000356 + Rot= 1.000000 -0.000185 0.000080 -0.000048 Ang= -0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.436738627787 + Leave Link 401 at Thu Aug 8 23:44:03 2024, MaxMem= 939524096 cpu: 15.9 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.357398220840 + DIIS: error= 3.98D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.357398220840 IErMin= 1 ErrMin= 3.98D-04 + ErrMax= 3.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-05 BMatP= 5.67D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.98D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.572 Goal= None Shift= 0.000 + RMSDP=4.14D-05 MaxDP=2.04D-03 OVMax= 2.59D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 4.12D-05 CP: 9.99D-01 + E= -210.357446715020 Delta-E= -0.000048494180 Rises=F Damp=F + DIIS: error= 5.26D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.357446715020 IErMin= 2 ErrMin= 5.26D-05 + ErrMax= 5.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 5.67D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.730D-01 0.107D+01 + Coeff: -0.730D-01 0.107D+01 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=8.87D-06 MaxDP=4.62D-04 DE=-4.85D-05 OVMax= 7.48D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.45D-06 CP: 9.99D-01 1.17D+00 + E= -210.357448673399 Delta-E= -0.000001958379 Rises=F Damp=F + DIIS: error= 3.06D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.357448673399 IErMin= 3 ErrMin= 3.06D-05 + ErrMax= 3.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-07 BMatP= 1.62D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.465D-01 0.440D+00 0.606D+00 + Coeff: -0.465D-01 0.440D+00 0.606D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=2.27D-06 MaxDP=1.52D-04 DE=-1.96D-06 OVMax= 2.39D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.94D-06 CP: 9.99D-01 1.19D+00 8.92D-01 + E= -210.357449216333 Delta-E= -0.000000542933 Rises=F Damp=F + DIIS: error= 1.37D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.357449216333 IErMin= 4 ErrMin= 1.37D-05 + ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-08 BMatP= 7.44D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.162D-02-0.469D-01 0.221D+00 0.827D+00 + Coeff: -0.162D-02-0.469D-01 0.221D+00 0.827D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=1.20D-06 MaxDP=4.83D-05 DE=-5.43D-07 OVMax= 1.23D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.78D-07 CP: 9.99D-01 1.21D+00 1.04D+00 1.03D+00 + E= -210.357449304200 Delta-E= -0.000000087867 Rises=F Damp=F + DIIS: error= 2.95D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.357449304200 IErMin= 5 ErrMin= 2.95D-06 + ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-09 BMatP= 8.54D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.296D-02-0.506D-01 0.231D-01 0.236D+00 0.789D+00 + Coeff: 0.296D-02-0.506D-01 0.231D-01 0.236D+00 0.789D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=3.90D-07 MaxDP=2.26D-05 DE=-8.79D-08 OVMax= 4.12D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.43D-07 CP: 9.99D-01 1.21D+00 1.07D+00 1.12D+00 1.19D+00 + E= -210.357449310344 Delta-E= -0.000000006144 Rises=F Damp=F + DIIS: error= 1.30D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.357449310344 IErMin= 6 ErrMin= 1.30D-06 + ErrMax= 1.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-10 BMatP= 4.44D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.158D-02-0.191D-01-0.140D-01 0.137D-01 0.346D+00 0.672D+00 + Coeff: 0.158D-02-0.191D-01-0.140D-01 0.137D-01 0.346D+00 0.672D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=1.52D-07 MaxDP=9.82D-06 DE=-6.14D-09 OVMax= 1.49D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.33D-08 CP: 9.99D-01 1.21D+00 1.07D+00 1.14D+00 1.35D+00 + CP: 1.08D+00 + E= -210.357449311446 Delta-E= -0.000000001102 Rises=F Damp=F + DIIS: error= 4.23D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.357449311446 IErMin= 7 ErrMin= 4.23D-07 + ErrMax= 4.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-11 BMatP= 9.39D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.891D-04 0.124D-02-0.727D-02-0.309D-01-0.865D-02 0.232D+00 + Coeff-Com: 0.813D+00 + Coeff: 0.891D-04 0.124D-02-0.727D-02-0.309D-01-0.865D-02 0.232D+00 + Coeff: 0.813D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=7.67D-08 MaxDP=5.76D-06 DE=-1.10D-09 OVMax= 7.13D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.95D-08 CP: 9.99D-01 1.21D+00 1.07D+00 1.15D+00 1.42D+00 + CP: 1.25D+00 1.10D+00 + E= -210.357449311614 Delta-E= -0.000000000168 Rises=F Damp=F + DIIS: error= 1.72D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.357449311614 IErMin= 8 ErrMin= 1.72D-07 + ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 9.85D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.188D-03 0.310D-02-0.200D-03-0.119D-01-0.515D-01-0.151D-01 + Coeff-Com: 0.279D+00 0.797D+00 + Coeff: -0.188D-03 0.310D-02-0.200D-03-0.119D-01-0.515D-01-0.151D-01 + Coeff: 0.279D+00 0.797D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=2.76D-08 MaxDP=1.99D-06 DE=-1.68D-10 OVMax= 2.81D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.07D-08 CP: 9.99D-01 1.21D+00 1.08D+00 1.15D+00 1.45D+00 + CP: 1.30D+00 1.26D+00 1.19D+00 + E= -210.357449311637 Delta-E= -0.000000000023 Rises=F Damp=F + DIIS: error= 7.46D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.357449311637 IErMin= 9 ErrMin= 7.46D-08 + ErrMax= 7.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-13 BMatP= 1.23D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-04-0.555D-04 0.903D-03 0.329D-02-0.283D-02-0.276D-01 + Coeff-Com: -0.669D-01 0.492D-01 0.104D+01 + Coeff: -0.135D-04-0.555D-04 0.903D-03 0.329D-02-0.283D-02-0.276D-01 + Coeff: -0.669D-01 0.492D-01 0.104D+01 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=8.69D-09 MaxDP=4.37D-07 DE=-2.28D-11 OVMax= 1.36D-06 + + SCF Done: E(RwB97XD) = -210.357449312 A.U. after 9 cycles + NFock= 9 Conv=0.87D-08 -V/T= 2.0037 + KE= 2.095835257358D+02 PE=-7.406289553737D+02 EE= 1.963900895261D+02 + Leave Link 502 at Thu Aug 8 23:44:47 2024, MaxMem= 939524096 cpu: 431.8 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18712556D+02 + + Leave Link 801 at Thu Aug 8 23:44:47 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 23:44:48 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 23:44:48 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 23:45:38 2024, MaxMem= 939524096 cpu: 499.2 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.56D-02 1.02D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.53D-02 6.63D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 1.00D-03 6.65D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.11D-05 6.18D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.51D-08 4.82D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.72D-10 3.00D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.83D-12 2.50D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.58D-14 2.39D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 7.24D-16 3.40D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 23:48:51 2024, MaxMem= 939524096 cpu: 1896.6 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 23:48:51 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 23:48:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 23:51:00 2024, MaxMem= 939524096 cpu: 1287.7 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.08943083D-01-2.22663244D-03-5.26851814D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.008232339 0.000480865 0.000645890 + 2 1 0.000735663 0.000097590 0.000076943 + 3 1 0.000600495 -0.000060320 0.000093796 + 4 7 0.009649377 0.000469191 -0.000677277 + 5 1 0.000592909 -0.000042011 -0.000075215 + 6 1 -0.000954378 -0.000068997 0.000856933 + 7 6 -0.008738625 -0.000460672 0.000224698 + 8 1 -0.000044311 0.000147848 -0.000204681 + 9 1 -0.001421013 -0.000383680 -0.000600827 + 10 8 -0.007706227 -0.000579988 0.001635311 + 11 1 -0.000946228 0.000400175 -0.001975572 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009649377 RMS 0.003073455 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.174540D+00 + 2 -0.119560D+00 0.903444D+00 + 3 -0.172021D-01 -0.249344D-01 0.640412D+00 + 4 -0.449278D-01 0.574238D-02 -0.570766D-02 0.287857D-01 + 5 0.590064D-02 -0.108729D+00 0.100734D+00 -0.109715D-01 0.131683D+00 + 6 -0.676255D-02 0.106595D+00 -0.274157D+00 0.840677D-02 -0.122397D+00 + 7 -0.550574D-01 0.175496D-01 0.267178D-01 0.825830D-02 0.193081D-03 + 8 0.160533D-01 -0.115721D+00 -0.970902D-01 -0.712887D-03 0.874199D-02 + 9 0.258671D-01 -0.100937D+00 -0.248787D+00 0.349470D-02 -0.137288D-01 + 10 -0.633590D-01 0.893075D-01 0.613124D-02 -0.800849D-02 0.182115D-02 + 11 0.954388D-01 -0.649473D+00 -0.265446D-01 0.219662D-02 -0.267832D-01 + 12 -0.199931D-02 0.332363D-01 -0.115452D+00 -0.501993D-02 0.335507D-01 + 13 0.271259D-02 0.557567D-02 -0.650768D-02 0.175590D-01 0.341385D-02 + 14 0.301931D-02 -0.295908D-01 0.483793D-01 0.358898D-02 -0.483907D-02 + 15 0.249470D-02 -0.139211D-01 -0.573461D-02 -0.642913D-05 0.199546D-02 + 16 -0.280929D-03 0.749570D-02 -0.116015D-03 -0.104098D-03 -0.254072D-03 + 17 0.151276D-02 0.484181D-04 -0.688622D-03 -0.386152D-03 -0.122644D-03 + 18 0.235894D-04 -0.868049D-04 0.220192D-03 -0.131142D-03 0.163523D-03 + 19 -0.350147D-02 -0.161169D-02 0.774462D-03 -0.100725D-03 0.864152D-04 + 20 -0.362493D-02 -0.654619D-02 -0.654904D-03 0.138979D-02 -0.421518D-04 + 21 -0.800476D-03 -0.267508D-02 0.122250D-03 0.157324D-03 0.992464D-04 + 22 0.484650D-03 0.704370D-03 0.477620D-05 -0.278686D-03 -0.846085D-04 + 23 -0.794885D-04 0.107055D-04 0.197245D-03 -0.111935D-03 -0.277330D-05 + 24 0.431606D-04 0.206805D-04 -0.269211D-04 0.791968D-05 -0.823513D-04 + 25 0.479927D-03 0.506607D-03 0.352402D-03 -0.155933D-03 0.355593D-04 + 26 -0.132337D-03 -0.409035D-04 -0.233064D-03 -0.652137D-04 0.207836D-04 + 27 0.221400D-03 0.788713D-03 0.138609D-03 -0.113138D-03 -0.126989D-04 + 28 -0.111928D-01 -0.113332D-01 -0.224646D-02 0.917339D-03 -0.172561D-04 + 29 0.585191D-02 0.236620D-02 0.392267D-03 -0.123112D-02 0.753371D-04 + 30 0.230148D-02 0.156660D-02 -0.200506D-02 -0.245192D-03 -0.214579D-03 + 31 0.102047D-03 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-0.714896D-02 0.910048D-02 -0.245485D-01 -0.872988D-01 0.287770D-01 + 23 -0.377685D-02 0.786227D-02 -0.132410D-01 0.268959D-01 -0.728888D-01 + 24 -0.736622D-03 0.222437D-02 -0.606671D-02 -0.785459D-01 0.715035D-01 + 25 -0.164444D-01 0.162351D-02 0.209321D-01 -0.172030D+00 0.152986D-01 + 26 -0.896206D-02 0.302493D-02 0.123737D-01 0.699992D-02 -0.454088D-01 + 27 -0.683249D-02 0.140947D-02 0.776731D-02 0.131179D+00 -0.151338D-01 + 28 0.126877D-01 -0.231431D-01 0.246523D-03 -0.985291D-01 0.492598D-01 + 29 0.259120D-02 -0.346463D-01 -0.386315D-02 0.494999D-02 -0.242992D+00 + 30 0.208124D-02 -0.110512D-01 -0.149399D-03 0.492676D-02 -0.172023D-01 + 31 -0.359713D-02 -0.397408D-02 -0.111002D-02 -0.558817D-02 0.807389D-02 + 32 0.783626D-03 0.186527D-02 -0.452362D-03 0.435480D-01 -0.134321D-01 + 33 0.109937D-02 0.766606D-03 0.133433D-02 0.484251D-02 -0.611768D-03 + 21 22 23 24 25 + 21 0.569390D+00 + 22 -0.785821D-01 0.860045D-01 + 23 0.681538D-01 -0.395092D-01 0.966777D-01 + 24 -0.242822D+00 0.874396D-01 -0.820544D-01 0.255251D+00 + 25 0.129930D+00 0.937207D-02 -0.154549D-02 -0.100423D-01 0.183045D+00 + 26 -0.886585D-02 -0.762000D-02 0.254361D-02 0.628973D-02 -0.232202D-01 + 27 -0.192684D+00 0.199773D-01 -0.422735D-03 -0.201932D-01 -0.144293D+00 + 28 0.989739D-02 0.105986D-03 0.191144D-01 0.142701D-02 -0.386080D-02 + 29 -0.104758D-01 0.815856D-02 -0.321361D-01 0.221093D-02 0.614660D-02 + 30 -0.599297D-01 -0.306258D-02 0.248180D-01 0.139738D-01 0.259301D-02 + 31 0.428071D-02 -0.794869D-03 -0.873058D-03 0.984313D-03 -0.181399D-03 + 32 -0.109799D-01 0.104527D-02 -0.227321D-02 -0.199643D-03 0.128238D-02 + 33 -0.534171D-02 -0.124152D-02 0.244356D-02 -0.240386D-03 0.134877D-02 + 26 27 28 29 30 + 26 0.636193D-01 + 27 0.199528D-01 0.201749D+00 + 28 0.335960D-01 0.242086D-02 0.611366D+00 + 29 -0.182517D-01 -0.653198D-02 -0.102954D+00 0.374566D+00 + 30 -0.251774D-01 0.415798D-02 -0.117503D+00 0.383483D-01 0.565520D-01 + 31 -0.393192D-03 -0.286622D-02 -0.507329D+00 0.758532D-01 0.109171D+00 + 32 -0.586049D-02 0.459029D-03 0.301169D-01 -0.448820D-01 -0.863038D-02 + 33 -0.423096D-02 -0.727993D-03 0.105639D+00 -0.185051D-01 -0.155592D-01 + 31 32 33 + 31 0.522196D+00 + 32 -0.741525D-01 0.627305D-01 + 33 -0.108762D+00 0.192191D-01 0.202031D-01 + Leave Link 716 at Thu Aug 8 23:51:01 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 48 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000011683 + Cycle 3 NS= 96 Truncation Error = 0.000000008 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000020 at pt 18 + Maximum DWI gradient std dev = 0.003153271 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.357449 + Old End Point Energy = -210.357449 + Corrected End Point Energy = -210.357449 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077118 + New End-Old End Dist. = 0.000153 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 48 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.573788 -0.463943 0.047899 + 2 1 1.613481 -1.006029 0.990476 + 3 1 1.710764 -1.049452 -0.866512 + 4 7 1.381659 0.784069 0.067802 + 5 1 1.359165 1.171917 -0.874442 + 6 1 -0.610334 1.123201 0.335575 + 7 6 -1.497120 0.560062 0.048226 + 8 1 -1.900082 0.976107 -0.880124 + 9 1 -2.235539 0.691811 0.838625 + 10 8 -1.243115 -0.818821 -0.085122 + 11 1 -0.318455 -0.950863 -0.279263 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 3.68839 + # OF POINTS ALONG THE PATH = 48 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 49 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 23:51:01 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.578631 -0.463659 0.048287 + 2 1 0 1.618570 -1.005347 0.991017 + 3 1 0 1.715041 -1.049878 -0.865844 + 4 7 0 1.386518 0.784304 0.067455 + 5 1 0 1.363387 1.171628 -0.874977 + 6 1 0 -0.617031 1.122710 0.341637 + 7 6 0 -1.502255 0.559789 0.048359 + 8 1 0 -1.900356 0.977170 -0.881605 + 9 1 0 -2.245577 0.689096 0.834412 + 10 8 0 -1.246546 -0.819070 -0.084365 + 11 1 0 -0.324606 -0.948143 -0.293681 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088008 0.000000 + 3 H 1.094484 1.859898 0.000000 + 4 N 1.262809 2.027231 2.084034 0.000000 + 5 H 1.890214 2.878588 2.249185 1.019183 0.000000 + 6 H 2.724620 3.154082 3.408330 2.050343 2.324780 + 7 C 3.246429 3.616324 3.711844 2.897548 3.072263 + 8 H 3.878664 4.451957 4.144909 3.426580 3.269537 + 9 H 4.070799 4.222237 4.647730 3.713408 4.022371 + 10 O 2.850533 3.065948 3.071642 3.086566 3.376344 + 11 H 1.993484 2.330162 2.120821 2.461654 2.771399 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.089272 0.000000 + 8 H 1.778883 1.094314 0.000000 + 9 H 1.755850 1.089554 1.773945 0.000000 + 10 O 2.085253 1.408636 2.071120 2.028985 0.000000 + 11 H 2.185767 1.943632 2.556457 2.764647 0.954173 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7699902 3.8761800 3.1919929 + Leave Link 202 at Thu Aug 8 23:51:01 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 124.1466477965 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039852892 Hartrees. + Nuclear repulsion after empirical dispersion term = 124.1426625073 Hartrees. + Leave Link 301 at Thu Aug 8 23:51:01 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.26D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 23:51:01 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 23:51:01 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000267 0.000008 -0.000377 + Rot= 1.000000 -0.000192 0.000081 -0.000046 Ang= -0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.437393536939 + Leave Link 401 at Thu Aug 8 23:51:03 2024, MaxMem= 939524096 cpu: 15.6 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.357831148415 + DIIS: error= 4.03D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.357831148415 IErMin= 1 ErrMin= 4.03D-04 + ErrMax= 4.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-05 BMatP= 6.13D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.571 Goal= None Shift= 0.000 + RMSDP=4.27D-05 MaxDP=2.13D-03 OVMax= 2.70D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 4.24D-05 CP: 9.99D-01 + E= -210.357883277781 Delta-E= -0.000052129366 Rises=F Damp=F + DIIS: error= 5.52D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.357883277781 IErMin= 2 ErrMin= 5.52D-05 + ErrMax= 5.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-06 BMatP= 6.13D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.733D-01 0.107D+01 + Coeff: -0.733D-01 0.107D+01 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=9.20D-06 MaxDP=4.85D-04 DE=-5.21D-05 OVMax= 7.79D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.62D-06 CP: 9.99D-01 1.17D+00 + E= -210.357885355472 Delta-E= -0.000002077691 Rises=F Damp=F + DIIS: error= 3.20D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.357885355472 IErMin= 3 ErrMin= 3.20D-05 + ErrMax= 3.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-07 BMatP= 1.74D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.465D-01 0.441D+00 0.606D+00 + Coeff: -0.465D-01 0.441D+00 0.606D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=2.35D-06 MaxDP=1.56D-04 DE=-2.08D-06 OVMax= 2.51D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.00D-06 CP: 9.99D-01 1.20D+00 8.88D-01 + E= -210.357885938392 Delta-E= -0.000000582920 Rises=F Damp=F + DIIS: error= 1.41D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.357885938392 IErMin= 4 ErrMin= 1.41D-05 + ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-08 BMatP= 8.01D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.162D-02-0.463D-01 0.221D+00 0.826D+00 + Coeff: -0.162D-02-0.463D-01 0.221D+00 0.826D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=1.23D-06 MaxDP=5.06D-05 DE=-5.83D-07 OVMax= 1.28D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.99D-07 CP: 9.99D-01 1.21D+00 1.03D+00 1.03D+00 + E= -210.357886031810 Delta-E= -0.000000093418 Rises=F Damp=F + DIIS: error= 2.96D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.357886031810 IErMin= 5 ErrMin= 2.96D-06 + ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-09 BMatP= 9.16D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.293D-02-0.502D-01 0.239D-01 0.237D+00 0.787D+00 + Coeff: 0.293D-02-0.502D-01 0.239D-01 0.237D+00 0.787D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=4.00D-07 MaxDP=2.32D-05 DE=-9.34D-08 OVMax= 4.33D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.52D-07 CP: 9.99D-01 1.21D+00 1.06D+00 1.11D+00 1.18D+00 + E= -210.357886038240 Delta-E= -0.000000006430 Rises=F Damp=F + DIIS: error= 1.31D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.357886038240 IErMin= 6 ErrMin= 1.31D-06 + ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 4.74D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D-02-0.191D-01-0.137D-01 0.143D-01 0.346D+00 0.671D+00 + Coeff: 0.157D-02-0.191D-01-0.137D-01 0.143D-01 0.346D+00 0.671D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=1.57D-07 MaxDP=1.02D-05 DE=-6.43D-09 OVMax= 1.61D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.56D-08 CP: 9.99D-01 1.22D+00 1.07D+00 1.13D+00 1.35D+00 + CP: 1.08D+00 + E= -210.357886039406 Delta-E= -0.000000001167 Rises=F Damp=F + DIIS: error= 4.42D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.357886039406 IErMin= 7 ErrMin= 4.42D-07 + ErrMax= 4.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 1.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D-03 0.105D-02-0.734D-02-0.303D-01-0.571D-02 0.231D+00 + Coeff-Com: 0.811D+00 + Coeff: 0.100D-03 0.105D-02-0.734D-02-0.303D-01-0.571D-02 0.231D+00 + Coeff: 0.811D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=7.88D-08 MaxDP=6.01D-06 DE=-1.17D-09 OVMax= 7.78D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.01D-08 CP: 9.99D-01 1.22D+00 1.07D+00 1.14D+00 1.42D+00 + CP: 1.25D+00 1.10D+00 + E= -210.357886039571 Delta-E= -0.000000000164 Rises=F Damp=F + DIIS: error= 1.73D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.357886039571 IErMin= 8 ErrMin= 1.73D-07 + ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 1.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.181D-03 0.301D-02-0.273D-03-0.118D-01-0.499D-01-0.148D-01 + Coeff-Com: 0.276D+00 0.798D+00 + Coeff: -0.181D-03 0.301D-02-0.273D-03-0.118D-01-0.499D-01-0.148D-01 + Coeff: 0.276D+00 0.798D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=2.85D-08 MaxDP=2.11D-06 DE=-1.64D-10 OVMax= 2.83D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.06D-08 CP: 9.99D-01 1.22D+00 1.07D+00 1.15D+00 1.44D+00 + CP: 1.30D+00 1.26D+00 1.18D+00 + E= -210.357886039601 Delta-E= -0.000000000031 Rises=F Damp=F + DIIS: error= 6.78D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.357886039601 IErMin= 9 ErrMin= 6.78D-08 + ErrMax= 6.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-13 BMatP= 1.25D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.139D-04-0.291D-04 0.846D-03 0.300D-02-0.293D-02-0.260D-01 + Coeff-Com: -0.620D-01 0.531D-01 0.103D+01 + Coeff: -0.139D-04-0.291D-04 0.846D-03 0.300D-02-0.293D-02-0.260D-01 + Coeff: -0.620D-01 0.531D-01 0.103D+01 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=8.66D-09 MaxDP=4.84D-07 DE=-3.07D-11 OVMax= 1.13D-06 + + SCF Done: E(RwB97XD) = -210.357886040 A.U. after 9 cycles + NFock= 9 Conv=0.87D-08 -V/T= 2.0037 + KE= 2.095802735396D+02 PE=-7.403185510252D+02 EE= 1.962377289386D+02 + Leave Link 502 at Thu Aug 8 23:51:45 2024, MaxMem= 939524096 cpu: 409.8 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18585170D+02 + + Leave Link 801 at Thu Aug 8 23:51:45 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 23:51:46 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 23:51:46 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 23:52:36 2024, MaxMem= 939524096 cpu: 504.7 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.56D-02 1.02D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.52D-02 6.60D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.94D-04 6.61D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.10D-05 6.05D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.46D-08 4.71D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.71D-10 2.96D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.85D-12 2.53D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.54D-14 2.32D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.92D-16 3.41D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.67D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 23:55:53 2024, MaxMem= 939524096 cpu: 1940.9 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 23:55:54 2024, MaxMem= 939524096 cpu: 2.6 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 23:55:54 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 23:58:02 2024, MaxMem= 939524096 cpu: 1273.4 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.04882425D-01-3.49914695D-03-5.34322386D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.007895629 0.000460765 0.000634487 + 2 1 0.000690080 0.000093602 0.000075652 + 3 1 0.000596102 -0.000057745 0.000094627 + 4 7 0.009244328 0.000450971 -0.000675912 + 5 1 0.000589170 -0.000039487 -0.000074132 + 6 1 -0.000925115 -0.000072623 0.000833531 + 7 6 -0.008385135 -0.000442304 0.000229219 + 8 1 -0.000027669 0.000143545 -0.000196144 + 9 1 -0.001371642 -0.000375130 -0.000591879 + 10 8 -0.007327362 -0.000550794 0.001675813 + 11 1 -0.000978385 0.000389201 -0.002005262 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009244328 RMS 0.002947854 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.174395D+00 + 2 -0.119338D+00 0.903958D+00 + 3 -0.167129D-01 -0.252926D-01 0.640608D+00 + 4 -0.450015D-01 0.568536D-02 -0.574925D-02 0.287228D-01 + 5 0.589307D-02 -0.108709D+00 0.100758D+00 -0.109911D-01 0.131637D+00 + 6 -0.685260D-02 0.106617D+00 -0.274342D+00 0.844132D-02 -0.122392D+00 + 7 -0.551021D-01 0.175173D-01 0.265390D-01 0.829108D-02 0.188422D-03 + 8 0.159640D-01 -0.115791D+00 -0.971230D-01 -0.687793D-03 0.873603D-02 + 9 0.256755D-01 -0.100925D+00 -0.248519D+00 0.347133D-02 -0.137656D-01 + 10 -0.632362D-01 0.894783D-01 0.602055D-02 -0.802618D-02 0.181961D-02 + 11 0.954025D-01 -0.649921D+00 -0.261784D-01 0.223972D-02 -0.267491D-01 + 12 -0.211356D-02 0.335267D-01 -0.115471D+00 -0.505438D-02 0.335549D-01 + 13 0.270296D-02 0.557949D-02 -0.655012D-02 0.175728D-01 0.341404D-02 + 14 0.304685D-02 -0.295761D-01 0.483935D-01 0.359444D-02 -0.483432D-02 + 15 0.250191D-02 -0.139309D-01 -0.577796D-02 -0.373055D-05 0.200527D-02 + 16 -0.393151D-03 0.717597D-02 -0.881408D-04 -0.105628D-03 -0.241730D-03 + 17 0.143602D-02 0.146352D-04 -0.674984D-03 -0.377317D-03 -0.119571D-03 + 18 0.207046D-04 -0.101400D-03 0.223654D-03 -0.131737D-03 0.162275D-03 + 19 -0.335141D-02 -0.149968D-02 0.779869D-03 -0.859317D-04 0.865458D-04 + 20 -0.344244D-02 -0.621752D-02 -0.650753D-03 0.136116D-02 -0.467626D-04 + 21 -0.768424D-03 -0.257180D-02 0.930564D-04 0.171023D-03 0.975776D-04 + 22 0.469151D-03 0.669185D-03 0.856005D-05 -0.269906D-03 -0.831316D-04 + 23 -0.861076D-04 -0.172393D-05 0.191995D-03 -0.110563D-03 -0.301947D-05 + 24 0.456625D-04 0.283768D-04 -0.262212D-04 0.415723D-05 -0.821794D-04 + 25 0.464839D-03 0.459982D-03 0.346852D-03 -0.155646D-03 0.353595D-04 + 26 -0.139390D-03 -0.605619D-04 -0.230546D-03 -0.669262D-04 0.214547D-04 + 27 0.215723D-03 0.761309D-03 0.140631D-03 -0.112586D-03 -0.120946D-04 + 28 -0.105743D-01 -0.108395D-01 -0.225005D-02 0.849186D-03 -0.266769D-04 + 29 0.558508D-02 0.214241D-02 0.372509D-03 -0.119173D-02 0.758168D-04 + 30 0.231514D-02 0.154231D-02 -0.194394D-02 -0.228397D-03 -0.203956D-03 + 31 -0.373170D-03 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-0.703597D-02 0.908605D-02 -0.245536D-01 -0.864341D-01 0.284202D-01 + 23 -0.372809D-02 0.788101D-02 -0.132265D-01 0.266614D-01 -0.731558D-01 + 24 -0.781912D-03 0.230560D-02 -0.625156D-02 -0.775445D-01 0.717711D-01 + 25 -0.165036D-01 0.158367D-02 0.207481D-01 -0.173818D+00 0.150796D-01 + 26 -0.903310D-02 0.298939D-02 0.123229D-01 0.663332D-02 -0.454210D-01 + 27 -0.700574D-02 0.141543D-02 0.788906D-02 0.131431D+00 -0.147880D-01 + 28 0.125577D-01 -0.231124D-01 0.320659D-03 -0.982543D-01 0.493846D-01 + 29 0.278783D-02 -0.347378D-01 -0.393122D-02 0.503840D-02 -0.242964D+00 + 30 0.212959D-02 -0.112942D-01 -0.473107D-04 0.550168D-02 -0.172673D-01 + 31 -0.332653D-02 -0.388488D-02 -0.112723D-02 -0.573451D-02 0.757465D-02 + 32 0.733595D-03 0.184699D-02 -0.479866D-03 0.435454D-01 -0.133152D-01 + 33 0.112364D-02 0.817563D-03 0.128347D-02 0.478825D-02 -0.539216D-03 + 21 22 23 24 25 + 21 0.569664D+00 + 22 -0.776566D-01 0.850023D-01 + 23 0.684532D-01 -0.391038D-01 0.968948D-01 + 24 -0.243289D+00 0.864122D-01 -0.824484D-01 0.255787D+00 + 25 0.130166D+00 0.933237D-02 -0.152656D-02 -0.988377D-02 0.185005D+00 + 26 -0.839750D-02 -0.769319D-02 0.252027D-02 0.628441D-02 -0.229354D-01 + 27 -0.191313D+00 0.201153D-01 -0.408884D-03 -0.200961D-01 -0.144520D+00 + 28 0.103837D-01 0.143885D-03 0.188461D-01 0.136943D-02 -0.399781D-02 + 29 -0.983436D-02 0.823461D-02 -0.322157D-01 0.221229D-02 0.610847D-02 + 30 -0.602717D-01 -0.309910D-02 0.249794D-01 0.139609D-01 0.264793D-02 + 31 0.431756D-02 -0.770294D-03 -0.842386D-03 0.940511D-03 -0.958594D-04 + 32 -0.117677D-01 0.101818D-02 -0.213175D-02 -0.152175D-03 0.129036D-02 + 33 -0.524504D-02 -0.124218D-02 0.235127D-02 -0.204480D-03 0.130341D-02 + 26 27 28 29 30 + 26 0.635141D-01 + 27 0.194531D-01 0.200257D+00 + 28 0.337868D-01 0.244316D-02 0.607687D+00 + 29 -0.179602D-01 -0.637586D-02 -0.101439D+00 0.374119D+00 + 30 -0.251677D-01 0.399642D-02 -0.126161D+00 0.384173D-01 0.611179D-01 + 31 -0.344132D-03 -0.285303D-02 -0.504380D+00 0.743174D-01 0.117191D+00 + 32 -0.596460D-02 0.442578D-03 0.283174D-01 -0.446305D-01 -0.854494D-02 + 33 -0.415753D-02 -0.663629D-03 0.113767D+00 -0.193317D-01 -0.196836D-01 + 31 32 33 + 31 0.519322D+00 + 32 -0.723118D-01 0.624259D-01 + 33 -0.116706D+00 0.199411D-01 0.242570D-01 + Leave Link 716 at Thu Aug 8 23:58:02 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 49 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000011111 + Cycle 3 NS= 96 Truncation Error = 0.000000009 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000012 at pt 33 + Maximum DWI gradient std dev = 0.003676646 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.357886 + Old End Point Energy = -210.357886 + Corrected End Point Energy = -210.357886 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077118 + New End-Old End Dist. = 0.000172 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 49 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.578631 -0.463659 0.048285 + 2 1 1.618573 -1.005345 0.991017 + 3 1 1.715040 -1.049878 -0.865844 + 4 7 1.386519 0.784304 0.067454 + 5 1 1.363389 1.171627 -0.874979 + 6 1 -0.617035 1.122705 0.341630 + 7 6 -1.502257 0.559789 0.048361 + 8 1 -1.900354 0.977165 -0.881596 + 9 1 -2.245568 0.689099 0.834406 + 10 8 -1.246542 -0.819070 -0.084366 + 11 1 -0.324687 -0.948134 -0.293653 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 3.76550 + # OF POINTS ALONG THE PATH = 49 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 50 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 23:58:02 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.583421 -0.463378 0.048677 + 2 1 0 1.623490 -1.004670 0.991565 + 3 1 0 1.719418 -1.050299 -0.865149 + 4 7 0 1.391326 0.784538 0.067096 + 5 1 0 1.367724 1.171347 -0.875523 + 6 1 0 -0.623719 1.122194 0.347716 + 7 6 0 -1.507346 0.559516 0.048500 + 8 1 0 -1.900528 0.978227 -0.883061 + 9 1 0 -2.255566 0.686363 0.830132 + 10 8 0 -1.249913 -0.819313 -0.083568 + 11 1 0 -0.331192 -0.945414 -0.308735 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.087953 0.000000 + 3 H 1.094554 1.859750 0.000000 + 4 N 1.262749 2.027266 2.084071 0.000000 + 5 H 1.890237 2.878626 2.249335 1.019171 0.000000 + 6 H 2.734032 3.160387 3.417757 2.062320 2.337643 + 7 C 3.255634 3.624663 3.719982 2.907452 3.081264 + 8 H 3.883846 4.456995 4.149608 3.431707 3.273962 + 9 H 4.082940 4.234705 4.657303 3.727154 4.033944 + 10 O 2.858664 3.073550 3.079148 3.093732 3.382594 + 11 H 2.006451 2.348419 2.127346 2.470030 2.772768 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.089465 0.000000 + 8 H 1.779263 1.094403 0.000000 + 9 H 1.756587 1.089436 1.773772 0.000000 + 10 O 2.085084 1.408859 2.072110 2.028114 0.000000 + 11 H 2.188950 1.943133 2.548148 2.768199 0.954279 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7697138 3.8525713 3.1762663 + Leave Link 202 at Thu Aug 8 23:58:02 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 123.9930165825 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039873286 Hartrees. + Nuclear repulsion after empirical dispersion term = 123.9890292539 Hartrees. + Leave Link 301 at Thu Aug 8 23:58:02 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.26D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 23:58:02 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 23:58:02 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000272 0.000007 -0.000395 + Rot= 1.000000 -0.000199 0.000082 -0.000044 Ang= -0.03 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.438034843883 + Leave Link 401 at Thu Aug 8 23:58:04 2024, MaxMem= 939524096 cpu: 16.8 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.358250499154 + DIIS: error= 4.06D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.358250499154 IErMin= 1 ErrMin= 4.06D-04 + ErrMax= 4.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-05 BMatP= 6.57D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.06D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.571 Goal= None Shift= 0.000 + RMSDP=4.37D-05 MaxDP=2.20D-03 OVMax= 2.81D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 4.35D-05 CP: 9.99D-01 + E= -210.358306142931 Delta-E= -0.000055643777 Rises=F Damp=F + DIIS: error= 5.75D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.358306142931 IErMin= 2 ErrMin= 5.75D-05 + ErrMax= 5.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-06 BMatP= 6.57D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.733D-01 0.107D+01 + Coeff: -0.733D-01 0.107D+01 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=9.49D-06 MaxDP=5.06D-04 DE=-5.56D-05 OVMax= 8.07D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.78D-06 CP: 9.99D-01 1.17D+00 + E= -210.358308336045 Delta-E= -0.000002193114 Rises=F Damp=F + DIIS: error= 3.33D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.358308336045 IErMin= 3 ErrMin= 3.33D-05 + ErrMax= 3.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-07 BMatP= 1.87D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.465D-01 0.442D+00 0.605D+00 + Coeff: -0.465D-01 0.442D+00 0.605D+00 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=2.42D-06 MaxDP=1.61D-04 DE=-2.19D-06 OVMax= 2.62D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.06D-06 CP: 9.99D-01 1.20D+00 8.83D-01 + E= -210.358308961922 Delta-E= -0.000000625877 Rises=F Damp=F + DIIS: error= 1.45D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.358308961922 IErMin= 4 ErrMin= 1.45D-05 + ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-08 BMatP= 8.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.162D-02-0.458D-01 0.220D+00 0.827D+00 + Coeff: -0.162D-02-0.458D-01 0.220D+00 0.827D+00 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=1.26D-06 MaxDP=5.28D-05 DE=-6.26D-07 OVMax= 1.34D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.18D-07 CP: 9.99D-01 1.21D+00 1.02D+00 1.02D+00 + E= -210.358309060688 Delta-E= -0.000000098767 Rises=F Damp=F + DIIS: error= 2.95D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.358309060688 IErMin= 5 ErrMin= 2.95D-06 + ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-09 BMatP= 9.75D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.290D-02-0.499D-01 0.242D-01 0.238D+00 0.785D+00 + Coeff: 0.290D-02-0.499D-01 0.242D-01 0.238D+00 0.785D+00 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=4.10D-07 MaxDP=2.37D-05 DE=-9.88D-08 OVMax= 4.53D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.60D-07 CP: 9.99D-01 1.22D+00 1.05D+00 1.11D+00 1.18D+00 + E= -210.358309067422 Delta-E= -0.000000006734 Rises=F Damp=F + DIIS: error= 1.31D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.358309067422 IErMin= 6 ErrMin= 1.31D-06 + ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 5.03D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D-02-0.191D-01-0.136D-01 0.147D-01 0.346D+00 0.670D+00 + Coeff: 0.157D-02-0.191D-01-0.136D-01 0.147D-01 0.346D+00 0.670D+00 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=1.62D-07 MaxDP=1.05D-05 DE=-6.73D-09 OVMax= 1.72D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.79D-08 CP: 9.99D-01 1.22D+00 1.06D+00 1.13D+00 1.35D+00 + CP: 1.09D+00 + E= -210.358309068653 Delta-E= -0.000000001231 Rises=F Damp=F + DIIS: error= 4.60D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.358309068653 IErMin= 7 ErrMin= 4.60D-07 + ErrMax= 4.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 1.06D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.106D-03 0.937D-03-0.735D-02-0.301D-01-0.412D-02 0.230D+00 + Coeff-Com: 0.810D+00 + Coeff: 0.106D-03 0.937D-03-0.735D-02-0.301D-01-0.412D-02 0.230D+00 + Coeff: 0.810D+00 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=8.11D-08 MaxDP=6.23D-06 DE=-1.23D-09 OVMax= 8.41D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.08D-08 CP: 9.99D-01 1.22D+00 1.06D+00 1.14D+00 1.42D+00 + CP: 1.25D+00 1.11D+00 + E= -210.358309068825 Delta-E= -0.000000000172 Rises=F Damp=F + DIIS: error= 1.73D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.358309068825 IErMin= 8 ErrMin= 1.73D-07 + ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 1.06D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-03 0.296D-02-0.312D-03-0.117D-01-0.489D-01-0.150D-01 + Coeff-Com: 0.274D+00 0.799D+00 + Coeff: -0.177D-03 0.296D-02-0.312D-03-0.117D-01-0.489D-01-0.150D-01 + Coeff: 0.274D+00 0.799D+00 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=2.94D-08 MaxDP=2.22D-06 DE=-1.72D-10 OVMax= 3.13D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.07D-08 CP: 9.99D-01 1.22D+00 1.06D+00 1.14D+00 1.44D+00 + CP: 1.31D+00 1.27D+00 1.18D+00 + E= -210.358309068839 Delta-E= -0.000000000014 Rises=F Damp=F + DIIS: error= 6.03D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.358309068839 IErMin= 9 ErrMin= 6.03D-08 + ErrMax= 6.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-13 BMatP= 1.28D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-04-0.224D-04 0.803D-03 0.285D-02-0.279D-02-0.249D-01 + Coeff-Com: -0.599D-01 0.546D-01 0.103D+01 + Coeff: -0.135D-04-0.224D-04 0.803D-03 0.285D-02-0.279D-02-0.249D-01 + Coeff: -0.599D-01 0.546D-01 0.103D+01 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=8.79D-09 MaxDP=5.21D-07 DE=-1.38D-11 OVMax= 1.23D-06 + + SCF Done: E(RwB97XD) = -210.358309069 A.U. after 9 cycles + NFock= 9 Conv=0.88D-08 -V/T= 2.0037 + KE= 2.095770726869D+02 PE=-7.400116015772D+02 EE= 1.960871905675D+02 + Leave Link 502 at Thu Aug 8 23:58:46 2024, MaxMem= 939524096 cpu: 405.2 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18441437D+02 + + Leave Link 801 at Thu Aug 8 23:58:46 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 23:58:47 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 23:58:47 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 23:59:36 2024, MaxMem= 939524096 cpu: 485.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.55D-02 1.02D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.51D-02 6.56D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.87D-04 6.56D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.09D-05 5.90D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.39D-08 4.58D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.68D-10 2.91D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.84D-12 2.53D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.53D-14 2.31D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.67D-16 3.40D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Fri Aug 9 00:02:52 2024, MaxMem= 939524096 cpu: 1933.8 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Fri Aug 9 00:02:52 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:02:52 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:05:02 2024, MaxMem= 939524096 cpu: 1293.1 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.00401486D-01-4.84395621D-03-5.42194170D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.007557109 0.000439982 0.000621781 + 2 1 0.000644339 0.000089470 0.000074290 + 3 1 0.000589729 -0.000055452 0.000095147 + 4 7 0.008865851 0.000432260 -0.000673538 + 5 1 0.000586112 -0.000037009 -0.000072931 + 6 1 -0.000906432 -0.000070527 0.000809407 + 7 6 -0.008044153 -0.000428901 0.000234368 + 8 1 -0.000014371 0.000137878 -0.000186852 + 9 1 -0.001321036 -0.000365079 -0.000580333 + 10 8 -0.006942932 -0.000519616 0.001698105 + 11 1 -0.001014215 0.000376993 -0.002019444 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008865851 RMS 0.002825092 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.174169D+00 + 2 -0.119179D+00 0.904448D+00 + 3 -0.163889D-01 -0.256839D-01 0.640781D+00 + 4 -0.450603D-01 0.561905D-02 -0.576132D-02 0.286603D-01 + 5 0.587418D-02 -0.108689D+00 0.100784D+00 -0.109935D-01 0.131593D+00 + 6 -0.690845D-02 0.106642D+00 -0.274526D+00 0.844278D-02 -0.122388D+00 + 7 -0.551579D-01 0.174921D-01 0.263933D-01 0.831920D-02 0.185388D-03 + 8 0.158918D-01 -0.115861D+00 -0.971571D-01 -0.664775D-03 0.872962D-02 + 9 0.255138D-01 -0.100911D+00 -0.248248D+00 0.345155D-02 -0.138026D-01 + 10 -0.631876D-01 0.896196D-01 0.592855D-02 -0.805707D-02 0.181236D-02 + 11 0.953373D-01 -0.650373D+00 -0.258104D-01 0.228243D-02 -0.267148D-01 + 12 -0.222168D-02 0.338228D-01 -0.115489D+00 -0.508699D-02 0.335595D-01 + 13 0.268875D-02 0.558142D-02 -0.659206D-02 0.175830D-01 0.341421D-02 + 14 0.306676D-02 -0.295607D-01 0.484087D-01 0.360033D-02 -0.482971D-02 + 15 0.250806D-02 -0.139385D-01 -0.582242D-02 0.158180D-05 0.201594D-02 + 16 -0.426239D-03 0.689363D-02 -0.719474D-04 -0.807296D-04 -0.228144D-03 + 17 0.138436D-02 -0.947735D-05 -0.658660D-03 -0.365200D-03 -0.116093D-03 + 18 0.209839D-04 -0.113299D-03 0.227081D-03 -0.131302D-03 0.160388D-03 + 19 -0.324154D-02 -0.140991D-02 0.785716D-03 -0.867782D-04 0.851437D-04 + 20 -0.329347D-02 -0.591632D-02 -0.647513D-03 0.131635D-02 -0.530976D-04 + 21 -0.743205D-03 -0.247825D-02 0.654121D-04 0.176436D-03 0.952966D-04 + 22 0.455111D-03 0.638919D-03 0.119195D-04 -0.258427D-03 -0.813973D-04 + 23 -0.878362D-04 -0.121201D-04 0.187294D-03 -0.108025D-03 -0.309507D-05 + 24 0.487959D-04 0.370124D-04 -0.256150D-04 0.169411D-05 -0.819155D-04 + 25 0.451631D-03 0.420078D-03 0.341077D-03 -0.151271D-03 0.355786D-04 + 26 -0.140015D-03 -0.771619D-04 -0.227728D-03 -0.665287D-04 0.223429D-04 + 27 0.210616D-03 0.735501D-03 0.142406D-03 -0.110676D-03 -0.113719D-04 + 28 -0.100270D-01 -0.103711D-01 -0.225438D-02 0.779641D-03 -0.352891D-04 + 29 0.531186D-02 0.192526D-02 0.352321D-03 -0.114802D-02 0.769027D-04 + 30 0.230961D-02 0.151318D-02 -0.188330D-02 -0.210328D-03 -0.193622D-03 + 31 -0.663550D-03 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0.853769D-01 -0.828463D-01 0.256328D+00 + 25 0.130392D+00 0.929624D-02 -0.150692D-02 -0.972299D-02 0.186991D+00 + 26 -0.793263D-02 -0.776603D-02 0.249649D-02 0.627912D-02 -0.226400D-01 + 27 -0.189934D+00 0.202533D-01 -0.396493D-03 -0.199917D-01 -0.144748D+00 + 28 0.108853D-01 0.176489D-03 0.185764D-01 0.130911D-02 -0.413877D-02 + 29 -0.917854D-02 0.831339D-02 -0.322908D-01 0.221209D-02 0.607141D-02 + 30 -0.606586D-01 -0.313527D-02 0.251494D-01 0.139427D-01 0.270889D-02 + 31 0.436464D-02 -0.742435D-03 -0.819724D-03 0.897161D-03 -0.705135D-05 + 32 -0.125894D-01 0.992033D-03 -0.198661D-02 -0.102912D-03 0.129972D-02 + 33 -0.513999D-02 -0.124188D-02 0.225508D-02 -0.165112D-03 0.125318D-02 + 26 27 28 29 30 + 26 0.634111D-01 + 27 0.189595D-01 0.198753D+00 + 28 0.339700D-01 0.246546D-02 0.603436D+00 + 29 -0.176603D-01 -0.621639D-02 -0.999324D-01 0.373709D+00 + 30 -0.251708D-01 0.382662D-02 -0.135137D+00 0.384685D-01 0.662609D-01 + 31 -0.296068D-03 -0.283667D-02 -0.500809D+00 0.727994D-01 0.125521D+00 + 32 -0.607069D-02 0.424582D-03 0.265653D-01 -0.443989D-01 -0.841499D-02 + 33 -0.407587D-02 -0.594265D-03 0.122211D+00 -0.201624D-01 -0.243334D-01 + 31 32 33 + 31 0.515546D+00 + 32 -0.706350D-01 0.620904D-01 + 33 -0.125086D+00 0.206180D-01 0.287927D-01 + Leave Link 716 at Fri Aug 9 00:05:02 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 50 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000010217 + Cycle 3 NS= 96 Truncation Error = 0.000000011 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000003 at pt 11 + Maximum DWI gradient std dev = 0.004327854 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.358309 + Old End Point Energy = -210.358309 + Corrected End Point Energy = -210.358309 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077118 + New End-Old End Dist. = 0.000198 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 50 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.583421 -0.463379 0.048675 + 2 1 1.623493 -1.004669 0.991566 + 3 1 1.719416 -1.050300 -0.865149 + 4 7 1.391328 0.784538 0.067095 + 5 1 1.367725 1.171346 -0.875525 + 6 1 -0.623737 1.122194 0.347710 + 7 6 -1.507347 0.559516 0.048502 + 8 1 -1.900526 0.978221 -0.883051 + 9 1 -2.255555 0.686367 0.830125 + 10 8 -1.249907 -0.819313 -0.083568 + 11 1 -0.331284 -0.945407 -0.308702 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 3.84262 + # OF POINTS ALONG THE PATH = 50 + # OF STEPS = 1 + + Maximum number of steps reached. + Calculation of FORWARD path complete. + Beginning calculation of the REVERSE path. + + Calculating another point on the path. + Point Number 1 in REVERSE path direction. + Using LQA Reaction Path Following. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:05:02 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.365166 -0.539602 0.036167 + 2 1 0 1.615238 -0.995967 0.993861 + 3 1 0 1.826583 -0.985203 -0.845745 + 4 7 0 1.168022 0.820392 0.068964 + 5 1 0 1.335958 1.274020 -0.837898 + 6 1 0 -0.044324 1.031901 0.231545 + 7 6 0 -1.338791 0.533148 0.035461 + 8 1 0 -1.693277 1.050576 -0.860556 + 9 1 0 -1.767813 0.859907 0.988469 + 10 8 0 -1.127356 -0.791057 -0.088089 + 11 1 0 0.076635 -1.002530 -0.082714 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.089946 0.000000 + 3 H 1.090520 1.851738 0.000000 + 4 N 1.374600 2.086766 2.128513 0.000000 + 5 H 2.013471 2.930218 2.311896 1.027803 0.000000 + 6 H 2.120014 2.729015 2.954582 1.241351 1.762813 + 7 C 2.908982 3.461648 3.619600 2.523439 2.909627 + 8 H 3.561861 4.309695 4.066206 3.017287 3.037549 + 9 H 3.561048 3.858669 4.437167 3.076715 3.624983 + 10 O 2.508253 2.955406 3.055730 2.808949 3.300708 + 11 H 1.374317 1.877859 1.909145 2.130065 2.709036 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.401016 0.000000 + 8 H 1.977897 1.093727 0.000000 + 9 H 1.890219 1.095014 1.860324 0.000000 + 10 O 2.144365 1.346658 2.075714 2.072401 0.000000 + 11 H 2.062111 2.091818 2.820084 2.831624 1.222434 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.3340104 4.9562987 3.8553715 + Leave Link 202 at Fri Aug 9 00:05:02 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.8377809973 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037686003 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.8340123971 Hartrees. + Leave Link 301 at Fri Aug 9 00:05:02 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:05:03 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:05:03 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= 0.048234 0.007580 0.009667 + Rot= 0.999994 0.001236 -0.002108 0.002397 Ang= 0.39 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.397418942184 + Leave Link 401 at Fri Aug 9 00:05:04 2024, MaxMem= 939524096 cpu: 15.7 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.036519013115 + DIIS: error= 2.18D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.036519013115 IErMin= 1 ErrMin= 2.18D-02 + ErrMax= 2.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-01 BMatP= 1.91D-01 + IDIUse=3 WtCom= 7.82D-01 WtEn= 2.18D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Recover alternate guess density for next cycle. + RMSDP=3.54D-03 MaxDP=1.23D-01 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.49D-03 CP: 9.25D-01 + E= -210.225050035959 Delta-E= -0.188531022844 Rises=F Damp=F + DIIS: error= 6.33D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.225050035959 IErMin= 1 ErrMin= 2.18D-02 + ErrMax= 6.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-01 BMatP= 1.91D-01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.000D+00 0.100D+01 + Gap= 0.333 Goal= None Shift= 0.000 + RMSDP=1.94D-03 MaxDP=1.45D-01 DE=-1.89D-01 OVMax= 8.18D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.45D-03 CP: 9.17D-01 6.30D-01 + E= -210.241901333397 Delta-E= -0.016851297437 Rises=F Damp=F + DIIS: error= 1.03D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.241901333397 IErMin= 3 ErrMin= 1.03D-02 + ErrMax= 1.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-02 BMatP= 1.91D-01 + IDIUse=3 WtCom= 8.97D-01 WtEn= 1.03D-01 + Coeff-Com: 0.131D+00 0.204D+00 0.664D+00 + Coeff-En: 0.000D+00 0.406D+00 0.594D+00 + Coeff: 0.118D+00 0.225D+00 0.657D+00 + Gap= 0.337 Goal= None Shift= 0.000 + RMSDP=8.40D-04 MaxDP=6.78D-02 DE=-1.69D-02 OVMax= 8.10D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 6.62D-04 CP: 9.23D-01 6.71D-01 6.58D-01 + E= -210.266964196109 Delta-E= -0.025062862713 Rises=F Damp=F + DIIS: error= 7.68D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.266964196109 IErMin= 4 ErrMin= 7.68D-03 + ErrMax= 7.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-02 BMatP= 7.82D-02 + IDIUse=3 WtCom= 9.23D-01 WtEn= 7.68D-02 + Coeff-Com: -0.466D-02 0.275D-01 0.409D+00 0.568D+00 + Coeff-En: 0.000D+00 0.000D+00 0.344D+00 0.656D+00 + Coeff: -0.430D-02 0.253D-01 0.404D+00 0.575D+00 + Gap= 0.364 Goal= None Shift= 0.000 + RMSDP=4.03D-04 MaxDP=3.01D-02 DE=-2.51D-02 OVMax= 3.77D-02 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.63D-04 CP: 9.21D-01 6.44D-01 8.39D-01 6.34D-01 + E= -210.291020869078 Delta-E= -0.024056672969 Rises=F Damp=F + DIIS: error= 1.87D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.291020869078 IErMin= 5 ErrMin= 1.87D-03 + ErrMax= 1.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-04 BMatP= 3.55D-02 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.87D-02 + Coeff-Com: -0.332D-02 0.971D-02 0.188D+00 0.300D+00 0.506D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.325D-02 0.953D-02 0.184D+00 0.294D+00 0.515D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=6.92D-05 MaxDP=4.84D-03 DE=-2.41D-02 OVMax= 1.04D-02 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 5.67D-05 CP: 9.21D-01 6.41D-01 8.46D-01 6.68D-01 8.24D-01 + E= -210.291684923961 Delta-E= -0.000664054883 Rises=F Damp=F + DIIS: error= 3.51D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.291684923961 IErMin= 6 ErrMin= 3.51D-04 + ErrMax= 3.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-05 BMatP= 8.93D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03 + Coeff-Com: -0.101D-02-0.441D-03 0.389D-02 0.259D-01 0.209D+00 0.762D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.100D-02-0.440D-03 0.387D-02 0.258D-01 0.208D+00 0.763D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.25D-05 MaxDP=1.41D-03 DE=-6.64D-04 OVMax= 2.48D-03 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.53D-05 CP: 9.21D-01 6.39D-01 8.54D-01 6.83D-01 9.58D-01 + CP: 1.03D+00 + E= -210.291735012767 Delta-E= -0.000050088805 Rises=F Damp=F + DIIS: error= 8.22D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.291735012767 IErMin= 7 ErrMin= 8.22D-05 + ErrMax= 8.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-06 BMatP= 5.43D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.209D-03-0.697D-03-0.136D-01-0.164D-01 0.182D-01 0.199D+00 + Coeff-Com: 0.813D+00 + Coeff: -0.209D-03-0.697D-03-0.136D-01-0.164D-01 0.182D-01 0.199D+00 + Coeff: 0.813D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.10D-05 MaxDP=2.70D-04 DE=-5.01D-05 OVMax= 9.19D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 4.77D-06 CP: 9.21D-01 6.38D-01 8.57D-01 6.87D-01 9.96D-01 + CP: 1.13D+00 1.09D+00 + E= -210.291738784298 Delta-E= -0.000003771531 Rises=F Damp=F + DIIS: error= 3.14D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.291738784298 IErMin= 8 ErrMin= 3.14D-05 + ErrMax= 3.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 2.30D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.783D-05-0.757D-04-0.174D-02-0.443D-02-0.156D-01-0.460D-01 + Coeff-Com: 0.105D+00 0.963D+00 + Coeff: -0.783D-05-0.757D-04-0.174D-02-0.443D-02-0.156D-01-0.460D-01 + Coeff: 0.105D+00 0.963D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=5.27D-06 MaxDP=1.31D-04 DE=-3.77D-06 OVMax= 7.56D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 2.44D-06 CP: 9.21D-01 6.38D-01 8.59D-01 6.88D-01 1.01D+00 + CP: 1.17D+00 1.23D+00 1.24D+00 + E= -210.291739456988 Delta-E= -0.000000672690 Rises=F Damp=F + DIIS: error= 1.30D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.291739456988 IErMin= 9 ErrMin= 1.30D-05 + ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-08 BMatP= 2.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.756D-06 0.659D-04 0.100D-02 0.195D-03-0.972D-02-0.470D-01 + Coeff-Com: -0.839D-01 0.365D+00 0.775D+00 + Coeff: 0.756D-06 0.659D-04 0.100D-02 0.195D-03-0.972D-02-0.470D-01 + Coeff: -0.839D-01 0.365D+00 0.775D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.98D-06 MaxDP=5.81D-05 DE=-6.73D-07 OVMax= 2.09D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 8.51D-07 CP: 9.21D-01 6.38D-01 8.59D-01 6.88D-01 1.01D+00 + CP: 1.18D+00 1.27D+00 1.45D+00 1.25D+00 + E= -210.291739593528 Delta-E= -0.000000136540 Rises=F Damp=F + DIIS: error= 6.18D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.291739593528 IErMin=10 ErrMin= 6.18D-06 + ErrMax= 6.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-09 BMatP= 6.85D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.140D-04 0.333D-04 0.551D-03 0.813D-03 0.137D-03-0.281D-02 + Coeff-Com: -0.403D-01-0.362D-01 0.224D+00 0.854D+00 + Coeff: -0.140D-04 0.333D-04 0.551D-03 0.813D-03 0.137D-03-0.281D-02 + Coeff: -0.403D-01-0.362D-01 0.224D+00 0.854D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=8.29D-07 MaxDP=3.49D-05 DE=-1.37D-07 OVMax= 1.69D-04 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 3.58D-07 CP: 9.21D-01 6.38D-01 8.59D-01 6.88D-01 1.01D+00 + CP: 1.19D+00 1.27D+00 1.52D+00 1.45D+00 1.02D+00 + E= -210.291739617513 Delta-E= -0.000000023985 Rises=F Damp=F + DIIS: error= 2.89D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.291739617513 IErMin=11 ErrMin= 2.89D-06 + ErrMax= 2.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 7.58D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.299D-05-0.472D-06 0.746D-04 0.345D-03 0.181D-02 0.689D-02 + Coeff-Com: -0.190D-02-0.825D-01-0.985D-01 0.335D+00 0.839D+00 + Coeff: -0.299D-05-0.472D-06 0.746D-04 0.345D-03 0.181D-02 0.689D-02 + Coeff: -0.190D-02-0.825D-01-0.985D-01 0.335D+00 0.839D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.36D-07 MaxDP=2.48D-05 DE=-2.40D-08 OVMax= 5.65D-05 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 1.34D-07 CP: 9.21D-01 6.38D-01 8.59D-01 6.88D-01 1.01D+00 + CP: 1.19D+00 1.28D+00 1.56D+00 1.56D+00 1.22D+00 + CP: 1.23D+00 + E= -210.291739622869 Delta-E= -0.000000005356 Rises=F Damp=F + DIIS: error= 6.80D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.291739622869 IErMin=12 ErrMin= 6.80D-07 + ErrMax= 6.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-11 BMatP= 2.45D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D-05-0.216D-05-0.514D-04-0.845D-04 0.839D-04 0.513D-03 + Coeff-Com: 0.500D-02 0.649D-03-0.332D-01-0.474D-01-0.211D-01 0.110D+01 + Coeff: 0.135D-05-0.216D-05-0.514D-04-0.845D-04 0.839D-04 0.513D-03 + Coeff: 0.500D-02 0.649D-03-0.332D-01-0.474D-01-0.211D-01 0.110D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.31D-07 MaxDP=9.05D-06 DE=-5.36D-09 OVMax= 1.71D-05 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 3.85D-08 CP: 9.21D-01 6.38D-01 8.59D-01 6.88D-01 1.01D+00 + CP: 1.19D+00 1.28D+00 1.56D+00 1.58D+00 1.26D+00 + CP: 1.40D+00 1.33D+00 + E= -210.291739623247 Delta-E= -0.000000000378 Rises=F Damp=F + DIIS: error= 1.63D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -210.291739623247 IErMin=13 ErrMin= 1.63D-07 + ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-12 BMatP= 8.93D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.744D-06-0.203D-06-0.768D-05-0.337D-04-0.176D-03-0.676D-03 + Coeff-Com: 0.619D-03 0.785D-02 0.700D-02-0.334D-01-0.875D-01 0.842D-01 + Coeff-Com: 0.102D+01 + Coeff: 0.744D-06-0.203D-06-0.768D-05-0.337D-04-0.176D-03-0.676D-03 + Coeff: 0.619D-03 0.785D-02 0.700D-02-0.334D-01-0.875D-01 0.842D-01 + Coeff: 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.32D-08 MaxDP=2.48D-06 DE=-3.78D-10 OVMax= 3.72D-06 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 1.12D-08 CP: 9.21D-01 6.38D-01 8.59D-01 6.88D-01 1.01D+00 + CP: 1.19D+00 1.28D+00 1.56D+00 1.59D+00 1.27D+00 + CP: 1.45D+00 1.46D+00 1.37D+00 + E= -210.291739623277 Delta-E= -0.000000000030 Rises=F Damp=F + DIIS: error= 3.81D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -210.291739623277 IErMin=14 ErrMin= 3.81D-08 + ErrMax= 3.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-13 BMatP= 6.34D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.193D-07 0.256D-07 0.101D-05 0.199D-05-0.258D-04-0.991D-04 + Coeff-Com: -0.242D-03 0.692D-03 0.283D-02-0.315D-03-0.326D-02-0.750D-01 + Coeff-Com: 0.777D-01 0.998D+00 + Coeff: 0.193D-07 0.256D-07 0.101D-05 0.199D-05-0.258D-04-0.991D-04 + Coeff: -0.242D-03 0.692D-03 0.283D-02-0.315D-03-0.326D-02-0.750D-01 + Coeff: 0.777D-01 0.998D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=8.38D-09 MaxDP=4.84D-07 DE=-2.95D-11 OVMax= 7.97D-07 + + SCF Done: E(RwB97XD) = -210.291739623 A.U. after 14 cycles + NFock= 14 Conv=0.84D-08 -V/T= 2.0055 + KE= 2.091364243374D+02 PE=-7.492852988365D+02 EE= 2.010231224787D+02 + Leave Link 502 at Fri Aug 9 00:06:16 2024, MaxMem= 939524096 cpu: 696.0 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.23076855D+02 + + Leave Link 801 at Fri Aug 9 00:06:16 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Fri Aug 9 00:06:17 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:06:17 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Fri Aug 9 00:07:08 2024, MaxMem= 939524096 cpu: 508.1 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 8.82D-02 1.07D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 1.35D-02 3.34D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 3.32D-04 4.01D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 4.13D-06 2.52D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 3.42D-08 3.00D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 3.08D-10 2.38D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 2.81D-12 2.41D-07. + 10 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.24D-14 1.84D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 7.12D-16 3.82D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 + Solved reduced A of dimension 221 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Fri Aug 9 00:10:34 2024, MaxMem= 939524096 cpu: 2030.8 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Fri Aug 9 00:10:34 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:10:34 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:12:50 2024, MaxMem= 939524096 cpu: 1350.0 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.37543446D-01 4.48422166D-01-3.67388153D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.008132370 0.013398677 -0.003402589 + 2 1 0.000242729 0.001755083 -0.001822747 + 3 1 -0.001282955 0.002376964 0.002011397 + 4 7 -0.000590694 -0.008922481 0.000902644 + 5 1 -0.004471139 -0.008707050 0.006399650 + 6 1 0.006315916 -0.004614928 -0.004101320 + 7 6 0.007592466 -0.046502193 -0.005208200 + 8 1 0.002734610 -0.000840829 0.001296624 + 9 1 0.002936806 -0.000476677 -0.001134187 + 10 8 -0.000887496 0.042894672 0.004595572 + 11 1 -0.004457872 0.009638763 0.000463156 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.046502193 RMS 0.012076356 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.247131D+00 + 2 -0.190127D+00 0.514575D+00 + 3 -0.556057D-01 -0.247828D-01 0.635987D+00 + 4 -0.423909D-01 0.454621D-01 -0.572918D-01 0.491327D-01 + 5 0.313362D-01 -0.817629D-01 0.843056D-01 -0.343171D-01 0.105789D+00 + 6 -0.493350D-01 0.920723D-01 -0.272692D+00 0.589624D-01 -0.102663D+00 + 7 -0.804997D-01 0.632196D-01 0.101750D+00 0.381224D-02 -0.429581D-02 + 8 0.505044D-01 -0.839224D-01 -0.733004D-01 -0.658893D-02 0.559071D-02 + 9 0.962470D-01 -0.792655D-01 -0.239364D+00 0.125833D-01 -0.984174D-02 + 10 -0.100109D+00 0.199223D-02 0.185131D-01 0.328011D-02 0.654453D-02 + 11 0.809086D-01 -0.286970D+00 -0.182563D-01 -0.793138D-02 -0.249479D-01 + 12 0.112047D-01 0.302368D-01 -0.102102D+00 -0.308631D-03 0.296886D-01 + 13 0.786532D-03 0.406049D-02 -0.276406D-02 0.650863D-02 0.468391D-02 + 14 -0.334492D-02 -0.187191D-01 0.386317D-01 -0.308783D-03 -0.504677D-02 + 15 -0.595583D-03 -0.949873D-02 -0.637520D-03 -0.215662D-03 0.163400D-02 + 16 0.349933D-01 0.882449D-01 -0.398792D-03 -0.995070D-02 -0.116659D-02 + 17 0.205369D-01 -0.878588D-02 -0.782372D-02 -0.520614D-03 -0.110839D-02 + 18 0.713815D-03 -0.396054D-02 -0.102822D-02 -0.368142D-03 0.521811D-03 + 19 -0.359361D-01 -0.357482D-01 -0.167011D-02 0.402985D-02 -0.126629D-03 + 20 -0.499816D-01 -0.768620D-01 -0.301723D-02 0.132124D-01 0.243061D-02 + 21 -0.700366D-02 -0.151540D-01 0.303371D-02 0.144138D-02 0.891244D-03 + 22 0.560887D-02 0.934383D-02 -0.180508D-02 -0.246868D-02 -0.494216D-03 + 23 0.203962D-02 0.448540D-02 0.658881D-05 -0.977796D-03 -0.236275D-03 + 24 -0.560170D-03 -0.105748D-02 -0.198703D-04 0.409070D-03 -0.126506D-03 + 25 0.571322D-02 0.101044D-01 0.227334D-02 -0.120310D-02 -0.148309D-03 + 26 0.192838D-02 0.480247D-02 0.251792D-03 -0.520962D-03 -0.217760D-03 + 27 0.161697D-02 0.369029D-02 0.428050D-03 -0.526802D-03 -0.829446D-04 + 28 -0.928242D-01 -0.793625D-01 -0.666230D-02 0.103093D-01 0.317905D-02 + 29 0.653144D-01 0.592556D-01 0.367951D-02 -0.114739D-01 -0.214433D-02 + 30 0.377203D-02 0.549362D-02 -0.208824D-02 -0.122893D-02 -0.343557D-03 + 31 0.575266D-01 0.828100D-01 0.366105D-02 -0.210594D-01 -0.519497D-02 + 32 -0.911494D-02 -0.260962D-01 0.305228D-03 0.396505D-02 0.165430D-02 + 33 -0.454496D-03 0.222609D-02 -0.215174D-01 -0.134561D-01 -0.398346D-02 + 6 7 8 9 10 + 6 0.279586D+00 + 7 -0.799464D-02 0.858969D-01 + 8 0.806008D-02 -0.572492D-01 0.999308D-01 + 9 -0.144828D-01 -0.104559D+00 0.894561D-01 0.244938D+00 + 10 -0.716814D-03 0.111842D-01 0.225541D-01 0.265346D-02 0.183459D+00 + 11 0.359049D-02 -0.866940D-02 -0.231929D-01 -0.222755D-02 0.177085D-01 + 12 0.953579D-02 -0.164667D-02 -0.264921D-01 0.531979D-02 -0.806536D-01 + 13 -0.131281D-02 -0.453416D-02 -0.556132D-03 -0.164159D-02 -0.490319D-01 + 14 -0.174470D-02 -0.257155D-03 0.223415D-02 -0.342827D-03 -0.108804D-01 + 15 0.153343D-02 -0.324293D-03 -0.568590D-03 0.271645D-02 0.697215D-01 + 16 0.170601D-02 -0.957577D-02 -0.620573D-02 -0.520059D-02 0.165551D-01 + 17 0.276305D-03 0.137093D-02 -0.316086D-02 0.755999D-03 0.672140D-02 + 18 -0.357738D-03 0.892139D-03 -0.177474D-02 0.611452D-04 0.552802D-02 + 19 -0.205545D-03 0.443111D-02 0.126982D-02 0.126095D-02 -0.803937D-01 + 20 -0.842838D-03 0.808579D-02 0.365926D-02 0.292923D-02 -0.754853D-01 + 21 -0.624232D-03 0.276374D-02 0.731893D-03 0.925361D-03 -0.275701D-01 + 22 0.328466D-03 -0.150483D-03 -0.131935D-03 -0.167944D-03 0.542004D-02 + 23 -0.139505D-03 -0.215946D-03 -0.199862D-03 -0.546819D-04 0.287638D-02 + 24 -0.454836D-04 0.172514D-03 -0.353803D-05 0.705402D-04 -0.671545D-03 + 25 0.246522D-03 -0.155763D-02 -0.701727D-03 -0.757552D-03 0.107516D-01 + 26 0.337583D-04 -0.720454D-03 -0.379703D-03 -0.873737D-04 0.478902D-02 + 27 0.101460D-03 -0.711161D-03 -0.662907D-04 -0.252424D-03 0.427243D-02 + 28 -0.112778D-02 0.696532D-02 0.323499D-02 0.264102D-02 -0.413619D-01 + 29 0.508877D-03 -0.545343D-02 -0.218927D-02 -0.136244D-02 0.370257D-01 + 30 0.137226D-02 -0.839046D-03 0.163569D-04 0.812490D-03 0.604102D-02 + 31 -0.550811D-03 -0.159719D-01 -0.612962D-02 -0.305920D-02 0.402462D-01 + 32 0.848222D-03 0.418508D-02 0.163012D-02 0.408171D-04 -0.138463D-01 + 33 -0.392678D-02 0.104959D-01 0.394121D-02 -0.745197D-03 0.288262D-02 + 11 12 13 14 15 + 11 0.499200D+00 + 12 -0.148543D+00 0.441620D+00 + 13 -0.165284D-01 0.468882D-01 0.560120D-01 + 14 -0.104160D+00 0.112051D+00 0.174009D-01 0.125923D+00 + 15 0.155857D+00 -0.325630D+00 -0.622076D-01 -0.146280D+00 0.324673D+00 + 16 -0.592009D-01 0.268031D-01 -0.993154D-02 -0.212380D-02 -0.657085D-02 + 17 -0.377103D-01 0.780117D-02 -0.836531D-02 0.212261D-02 0.105532D-02 + 18 0.966434D-02 -0.280433D-01 0.206581D-01 -0.347009D-02 -0.450545D-02 + 19 0.538772D-01 0.183571D-02 0.365413D-02 0.773704D-03 0.428810D-02 + 20 0.576094D-01 0.447003D-02 0.157567D-03 0.118343D-02 0.290947D-02 + 21 0.983680D-02 -0.598626D-02 0.381822D-02 0.167198D-02 0.285825D-02 + 22 -0.784675D-02 -0.176445D-02 -0.144340D-03 0.119831D-03 -0.465932D-04 + 23 -0.287319D-02 -0.917699D-03 0.266348D-03 0.201102D-03 0.150189D-03 + 24 0.447307D-03 0.137310D-02 -0.563874D-03 -0.579488D-05 0.175441D-03 + 25 -0.828010D-02 -0.139442D-03 -0.627155D-03 -0.362193D-03 -0.112084D-02 + 26 -0.296329D-02 0.356245D-03 -0.457000D-04 -0.137575D-03 -0.273360D-03 + 27 -0.258255D-02 0.104063D-02 -0.836644D-03 -0.107661D-03 -0.185194D-03 + 28 0.395699D-01 0.277857D-02 -0.835093D-03 0.112315D-02 0.279751D-03 + 29 -0.608966D-01 -0.649030D-02 -0.152249D-02 -0.212454D-02 -0.433626D-02 + 30 -0.544724D-02 0.562083D-02 -0.174393D-02 -0.526370D-03 -0.720198D-03 + 31 -0.836074D-01 -0.499753D-02 -0.185701D-02 -0.214039D-02 -0.320794D-02 + 32 -0.130955D-01 -0.216097D-02 0.448772D-03 -0.147675D-02 -0.649045D-03 + 33 -0.234012D-02 -0.274894D-02 -0.294003D-03 0.123322D-03 -0.279009D-03 + 16 17 18 19 20 + 16 0.127013D-02 + 17 -0.124967D-01 0.864042D-01 + 18 -0.231104D-01 -0.300943D-03 0.565350D-01 + 19 0.530172D-01 -0.246797D-02 -0.715091D-02 0.267634D+00 + 20 0.783111D-01 -0.184544D-01 -0.363589D-02 -0.178862D+00 0.423361D+00 + 21 0.175443D-01 0.146620D-02 -0.209047D-01 -0.288260D-01 -0.326350D-01 + 22 -0.148985D-01 0.391147D-02 -0.911723D-02 -0.599473D-01 0.545129D-01 + 23 -0.448864D-02 0.195497D-02 -0.408748D-02 0.401935D-01 -0.855399D-01 + 24 0.168969D-02 0.590473D-03 -0.246935D-02 -0.659967D-01 0.909340D-01 + 25 -0.211799D-01 0.877556D-03 0.111268D-01 -0.724315D-01 0.453171D-01 + 26 -0.665147D-02 0.753042D-03 0.382022D-02 0.304020D-01 -0.535084D-01 + 27 -0.370917D-02 -0.142486D-03 -0.439568D-03 0.869808D-01 -0.484184D-01 + 28 0.373470D-01 -0.107530D-01 -0.182093D-02 -0.119423D+00 -0.993744D-02 + 29 -0.812771D-01 -0.196454D-01 0.261544D-02 0.714381D-01 -0.237318D+00 + 30 -0.661514D-02 -0.282333D-02 -0.169547D-02 0.615637D-02 -0.141525D-01 + 31 -0.776462D-01 0.118540D-02 0.264879D-02 0.353654D-01 0.114669D+00 + 32 0.705501D-02 -0.236956D-02 0.607865D-03 0.192503D-01 -0.165608D-01 + 33 -0.213815D-02 -0.854993D-03 0.284767D-02 0.332734D-02 0.145910D-02 + 21 22 23 24 25 + 21 0.617901D+00 + 22 -0.723952D-01 0.622527D-01 + 23 0.888989D-01 -0.506015D-01 0.114382D+00 + 24 -0.245198D+00 0.742255D-01 -0.103871D+00 0.247054D+00 + 25 0.985245D-01 0.629581D-02 -0.276384D-02 -0.107897D-01 0.764163D-01 + 26 -0.468607D-01 -0.546777D-02 0.558744D-02 0.967902D-02 -0.400871D-01 + 27 -0.257702D+00 0.116710D-01 -0.550982D-02 -0.154593D-01 -0.987681D-01 + 28 -0.532023D-02 0.821084D-02 0.210873D-01 -0.909803D-03 0.902117D-02 + 29 -0.785162D-02 -0.514151D-02 -0.358857D-01 0.404869D-02 -0.542700D-02 + 30 -0.931922D-01 0.449765D-03 0.239216D-01 0.147794D-01 -0.191550D-02 + 31 0.170230D-01 -0.101789D-01 -0.741544D-02 0.299505D-02 -0.111987D-01 + 32 -0.995614D-03 0.179557D-02 -0.187596D-02 -0.634935D-03 0.147120D-02 + 33 -0.111092D-02 -0.137825D-02 0.160322D-02 -0.260390D-03 0.132001D-02 + 26 27 28 29 30 + 26 0.768304D-01 + 27 0.662557D-01 0.265755D+00 + 28 0.234705D-01 0.600085D-02 0.150727D+00 + 29 -0.289813D-01 -0.135401D-01 0.215549D-01 0.359075D+00 + 30 -0.307860D-01 0.744324D-02 0.347726D-02 0.264531D-01 0.824202D-01 + 31 -0.709656D-02 -0.599020D-02 0.318635D-01 -0.850377D-01 -0.755389D-02 + 32 -0.178532D-02 0.504167D-03 -0.131669D-01 -0.291453D-01 -0.180575D-02 + 33 -0.238938D-02 -0.729704D-03 0.663580D-03 -0.372498D-02 -0.147523D-01 + 31 32 33 + 31 -0.270897D-01 + 32 -0.204279D-02 0.891210D-01 + 33 -0.968369D-03 0.394001D-02 0.432230D-01 + Leave Link 716 at Fri Aug 9 00:12:50 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 51 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000372764 + Cycle 3 NS= 96 Truncation Error = 0.000001681 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000562590 at pt -1 + Maximum DWI gradient std dev = 1.780876253 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.291740 + Corrected End Point Energy = -210.292329 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.077136 + New End-Start Dist. = 0.029806 + New End-Old End Dist. = 0.070509 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:12:50 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.366925 -0.538567 0.036360 + 2 1 0 1.611211 -0.997739 0.994875 + 3 1 0 1.824166 -0.987909 -0.847327 + 4 7 0 1.169032 0.819607 0.068853 + 5 1 0 1.337353 1.277380 -0.840628 + 6 1 0 -0.066635 1.033687 0.232530 + 7 6 0 -1.338077 0.537358 0.036097 + 8 1 0 -1.697971 1.049659 -0.860814 + 9 1 0 -1.773610 0.858469 0.988020 + 10 8 0 -1.126607 -0.793893 -0.088373 + 11 1 0 0.059117 -1.007392 -0.083508 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.090534 0.000000 + 3 H 1.091733 1.854496 0.000000 + 4 N 1.372900 2.087052 2.129718 0.000000 + 5 H 2.016841 2.936024 2.317016 1.032010 0.000000 + 6 H 2.136717 2.742814 2.971207 1.264712 1.783883 + 7 C 2.911125 3.460357 3.620312 2.523159 2.911049 + 8 H 3.566647 4.311161 4.069068 3.022733 3.043922 + 9 H 3.566557 3.860384 4.440901 3.083103 3.632841 + 10 O 2.509672 2.951377 3.052985 2.810349 3.305626 + 11 H 1.394463 1.889973 1.923330 2.143140 2.725308 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.378946 0.000000 + 8 H 1.963903 1.093813 0.000000 + 9 H 1.874895 1.094971 1.860232 0.000000 + 10 O 2.136953 1.353677 2.078896 2.075461 0.000000 + 11 H 2.069226 2.086314 2.814787 2.826393 1.204801 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.2863533 4.9530732 3.8500674 + Leave Link 202 at Fri Aug 9 00:12:50 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.6874452791 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037691305 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.6836761486 Hartrees. + Leave Link 301 at Fri Aug 9 00:12:50 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:12:50 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:12:51 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001526 -0.000183 -0.000107 + Rot= 1.000000 -0.000004 0.000022 -0.000022 Ang= -0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.398146616923 + Leave Link 401 at Fri Aug 9 00:12:52 2024, MaxMem= 939524096 cpu: 16.8 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.290283578539 + DIIS: error= 1.19D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.290283578539 IErMin= 1 ErrMin= 1.19D-03 + ErrMax= 1.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-04 BMatP= 4.15D-04 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.12D-04 MaxDP=3.49D-03 OVMax= 1.60D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.12D-04 CP: 1.00D+00 + E= -210.290845513561 Delta-E= -0.000561935022 Rises=F Damp=F + DIIS: error= 5.78D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.290845513561 IErMin= 2 ErrMin= 5.78D-04 + ErrMax= 5.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 4.15D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.78D-03 + Coeff-Com: 0.194D+00 0.806D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.192D+00 0.808D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.69D-05 MaxDP=2.18D-03 DE=-5.62D-04 OVMax= 4.92D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.68D-05 CP: 1.00D+00 1.02D+00 + E= -210.290915572295 Delta-E= -0.000070058735 Rises=F Damp=F + DIIS: error= 4.02D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.290915572295 IErMin= 3 ErrMin= 4.02D-04 + ErrMax= 4.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-05 BMatP= 1.10D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.02D-03 + Coeff-Com: -0.682D-01 0.456D+00 0.613D+00 + Coeff-En: 0.000D+00 0.239D+00 0.761D+00 + Coeff: -0.680D-01 0.455D+00 0.613D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.47D-05 MaxDP=9.90D-04 DE=-7.01D-05 OVMax= 4.39D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.28D-05 CP: 1.00D+00 1.10D+00 8.95D-01 + E= -210.290991912529 Delta-E= -0.000076340234 Rises=F Damp=F + DIIS: error= 1.71D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.290991912529 IErMin= 4 ErrMin= 1.71D-04 + ErrMax= 1.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-06 BMatP= 6.95D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 + Coeff-Com: -0.251D-01 0.725D-02 0.184D+00 0.834D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.250D-01 0.724D-02 0.184D+00 0.834D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.17D-05 MaxDP=5.04D-04 DE=-7.63D-05 OVMax= 2.21D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.71D-06 CP: 1.00D+00 1.11D+00 1.03D+00 1.27D+00 + E= -210.290999005432 Delta-E= -0.000007092903 Rises=F Damp=F + DIIS: error= 1.11D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.290999005432 IErMin= 5 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 4.59D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: -0.164D-02-0.111D+00-0.193D-01 0.506D+00 0.626D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.164D-02-0.111D+00-0.193D-01 0.506D+00 0.626D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=7.10D-06 MaxDP=3.18D-04 DE=-7.09D-06 OVMax= 6.89D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.21D-06 CP: 1.00D+00 1.11D+00 1.11D+00 1.49D+00 1.01D+00 + E= -210.291001928668 Delta-E= -0.000002923235 Rises=F Damp=F + DIIS: error= 1.44D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.291001928668 IErMin= 6 ErrMin= 1.44D-05 + ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-08 BMatP= 2.12D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.554D-02-0.357D-01-0.388D-01-0.323D-01 0.487D-01 0.105D+01 + Coeff: 0.554D-02-0.357D-01-0.388D-01-0.323D-01 0.487D-01 0.105D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.22D-06 MaxDP=2.00D-04 DE=-2.92D-06 OVMax= 6.59D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.01D-06 CP: 1.00D+00 1.12D+00 1.15D+00 1.62D+00 1.23D+00 + CP: 1.41D+00 + E= -210.291002290106 Delta-E= -0.000000361438 Rises=F Damp=F + DIIS: error= 5.29D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.291002290106 IErMin= 7 ErrMin= 5.29D-06 + ErrMax= 5.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-09 BMatP= 7.26D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.384D-03 0.100D-01 0.787D-02-0.318D-01-0.666D-01-0.314D-01 + Coeff-Com: 0.111D+01 + Coeff: -0.384D-03 0.100D-01 0.787D-02-0.318D-01-0.666D-01-0.314D-01 + Coeff: 0.111D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.03D-06 MaxDP=5.92D-05 DE=-3.61D-07 OVMax= 1.49D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.05D-07 CP: 1.00D+00 1.12D+00 1.16D+00 1.64D+00 1.29D+00 + CP: 1.60D+00 1.29D+00 + E= -210.291002316220 Delta-E= -0.000000026114 Rises=F Damp=F + DIIS: error= 2.02D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.291002316220 IErMin= 8 ErrMin= 2.02D-06 + ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 6.80D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.810D-03 0.848D-02 0.774D-02-0.921D-02-0.378D-01-0.131D+00 + Coeff-Com: 0.431D+00 0.731D+00 + Coeff: -0.810D-03 0.848D-02 0.774D-02-0.921D-02-0.378D-01-0.131D+00 + Coeff: 0.431D+00 0.731D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=2.79D-07 MaxDP=1.80D-05 DE=-2.61D-08 OVMax= 4.03D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.29D-07 CP: 1.00D+00 1.12D+00 1.16D+00 1.64D+00 1.30D+00 + CP: 1.64D+00 1.40D+00 1.19D+00 + E= -210.291002319810 Delta-E= -0.000000003590 Rises=F Damp=F + DIIS: error= 9.13D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.291002319810 IErMin= 9 ErrMin= 9.13D-07 + ErrMax= 9.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 1.61D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.146D-03 0.394D-03 0.658D-03 0.503D-02 0.101D-02-0.300D-01 + Coeff-Com: -0.102D+00 0.217D+00 0.907D+00 + Coeff: -0.146D-03 0.394D-03 0.658D-03 0.503D-02 0.101D-02-0.300D-01 + Coeff: -0.102D+00 0.217D+00 0.907D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.12D-07 MaxDP=3.23D-06 DE=-3.59D-09 OVMax= 1.98D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.74D-08 CP: 1.00D+00 1.12D+00 1.16D+00 1.64D+00 1.31D+00 + CP: 1.65D+00 1.44D+00 1.40D+00 1.25D+00 + E= -210.291002320447 Delta-E= -0.000000000637 Rises=F Damp=F + DIIS: error= 2.57D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.291002320447 IErMin=10 ErrMin= 2.57D-07 + ErrMax= 2.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-11 BMatP= 2.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.654D-04-0.120D-02-0.912D-03 0.332D-02 0.568D-02 0.915D-02 + Coeff-Com: -0.108D+00-0.264D-01 0.333D+00 0.786D+00 + Coeff: 0.654D-04-0.120D-02-0.912D-03 0.332D-02 0.568D-02 0.915D-02 + Coeff: -0.108D+00-0.264D-01 0.333D+00 0.786D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.22D-08 MaxDP=2.48D-06 DE=-6.37D-10 OVMax= 5.18D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.08D-08 CP: 1.00D+00 1.12D+00 1.16D+00 1.64D+00 1.31D+00 + CP: 1.65D+00 1.45D+00 1.48D+00 1.42D+00 1.22D+00 + E= -210.291002320518 Delta-E= -0.000000000071 Rises=F Damp=F + DIIS: error= 7.72D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.291002320518 IErMin=11 ErrMin= 7.72D-08 + ErrMax= 7.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-12 BMatP= 3.52D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.246D-04-0.238D-03-0.132D-03-0.220D-04 0.763D-03 0.434D-02 + Coeff-Com: -0.532D-02-0.210D-01-0.419D-01 0.111D+00 0.953D+00 + Coeff: 0.246D-04-0.238D-03-0.132D-03-0.220D-04 0.763D-03 0.434D-02 + Coeff: -0.532D-02-0.210D-01-0.419D-01 0.111D+00 0.953D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.37D-08 MaxDP=2.69D-07 DE=-7.06D-11 OVMax= 1.51D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.62D-09 CP: 1.00D+00 1.12D+00 1.16D+00 1.64D+00 1.31D+00 + CP: 1.65D+00 1.44D+00 1.48D+00 1.47D+00 1.37D+00 + CP: 1.20D+00 + E= -210.291002320523 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 1.77D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.291002320523 IErMin=12 ErrMin= 1.77D-08 + ErrMax= 1.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 2.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.408D-05 0.855D-04 0.644D-04-0.296D-03-0.405D-03-0.568D-03 + Coeff-Com: 0.819D-02 0.185D-02-0.318D-01-0.543D-01 0.545D-01 0.102D+01 + Coeff: -0.408D-05 0.855D-04 0.644D-04-0.296D-03-0.405D-03-0.568D-03 + Coeff: 0.819D-02 0.185D-02-0.318D-01-0.543D-01 0.545D-01 0.102D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.96D-09 MaxDP=1.08D-07 DE=-4.55D-12 OVMax= 3.58D-07 + + SCF Done: E(RwB97XD) = -210.291002321 A.U. after 12 cycles + NFock= 12 Conv=0.40D-08 -V/T= 2.0056 + KE= 2.091125575062D+02 PE=-7.489751427529D+02 EE= 2.008879067776D+02 + Leave Link 502 at Fri Aug 9 00:13:50 2024, MaxMem= 939524096 cpu: 555.2 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.21622142D+02 + + Leave Link 801 at Fri Aug 9 00:13:50 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:13:50 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:13:50 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:13:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:13:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:13:51 2024, MaxMem= 939524096 cpu: 1.5 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:13:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:14:12 2024, MaxMem= 939524096 cpu: 212.0 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.89385252D-01 4.21533251D-01-3.68843634D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003791307 0.019839707 -0.003812682 + 2 1 -0.000885000 0.001778763 -0.002114903 + 3 1 -0.002387782 0.002283925 0.002388338 + 4 7 0.003548830 -0.013214985 -0.000851377 + 5 1 -0.005423779 -0.010583383 0.008730554 + 6 1 0.001535336 -0.005357021 -0.004956857 + 7 6 0.012094304 -0.042392296 -0.004103407 + 8 1 0.001974410 -0.001340288 0.001668408 + 9 1 0.001825798 -0.001043968 -0.001622187 + 10 8 0.002711488 0.039213472 0.004328079 + 11 1 -0.011202297 0.010816074 0.000346035 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.042392296 RMS 0.011922635 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:14:12 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0013267082 + Magnitude of corrector gradient = 0.0191647005 + Magnitude of analytic gradient = 0.0684903222 + Magnitude of difference = 0.0854138757 + Angle between gradients (degrees)= 148.4572 + Pt 51 Step number 2 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000406477 + Cycle 3 NS= 96 Truncation Error = 0.000001031 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000244953 at pt 1 + Maximum DWI gradient std dev = 1.548378138 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.291002 + Corrected End Point Energy = -210.292195 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.029806 + New End-Start Dist. = 0.075827 + New End-Old End Dist. = 0.073193 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:14:12 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.365087 -0.539218 0.036126 + 2 1 0 1.615019 -0.995753 0.993611 + 3 1 0 1.826111 -0.984891 -0.845667 + 4 7 0 1.168044 0.820114 0.069071 + 5 1 0 1.335088 1.272626 -0.837772 + 6 1 0 -0.044279 1.030906 0.230637 + 7 6 0 -1.338572 0.532405 0.035378 + 8 1 0 -1.692860 1.050310 -0.860376 + 9 1 0 -1.767328 0.859723 0.988250 + 10 8 0 -1.127306 -0.790520 -0.088031 + 11 1 0 0.074488 -1.000616 -0.082655 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.089801 0.000000 + 3 H 1.090287 1.851383 0.000000 + 4 N 1.373934 2.086129 2.127872 0.000000 + 5 H 2.011809 2.928799 2.310313 1.027149 0.000000 + 6 H 2.118829 2.728140 2.953003 1.241074 1.761415 + 7 C 2.908289 3.460805 3.618513 2.523298 2.908397 + 8 H 3.561088 4.308793 4.065146 3.016891 3.036182 + 9 H 3.560280 3.857861 4.436063 3.076177 3.623511 + 10 O 2.508104 2.955066 3.055235 2.808461 3.298798 + 11 H 1.375733 1.879257 1.910659 2.129306 2.706833 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.400651 0.000000 + 8 H 1.976993 1.093674 0.000000 + 9 H 1.890020 1.094958 1.859916 0.000000 + 10 O 2.142916 1.345360 2.074855 2.071548 0.000000 + 11 H 2.058966 2.088258 2.816854 2.828424 1.220032 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.3513393 4.9572680 3.8572795 + Leave Link 202 at Fri Aug 9 00:14:12 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.8915791366 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690542 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.8878100824 Hartrees. + Leave Link 301 at Fri Aug 9 00:14:12 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:14:13 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:14:13 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= 0.001449 0.000173 0.000083 + Rot= 1.000000 0.000019 -0.000026 0.000031 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.397117313370 + Leave Link 401 at Fri Aug 9 00:14:14 2024, MaxMem= 939524096 cpu: 16.7 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.291295726064 + DIIS: error= 1.11D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.291295726064 IErMin= 1 ErrMin= 1.11D-03 + ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-04 BMatP= 4.03D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.10D-04 MaxDP=4.19D-03 OVMax= 1.57D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.10D-04 CP: 1.00D+00 + E= -210.291830643025 Delta-E= -0.000534916960 Rises=F Damp=F + DIIS: error= 5.67D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.291830643025 IErMin= 2 ErrMin= 5.67D-04 + ErrMax= 5.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 4.03D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.67D-03 + Coeff-Com: 0.188D+00 0.812D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.187D+00 0.813D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.56D-05 MaxDP=2.31D-03 DE=-5.35D-04 OVMax= 4.79D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.55D-05 CP: 1.00D+00 1.02D+00 + E= -210.291895541793 Delta-E= -0.000064898768 Rises=F Damp=F + DIIS: error= 4.51D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.291895541793 IErMin= 3 ErrMin= 4.51D-04 + ErrMax= 4.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-05 BMatP= 1.03D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.51D-03 + Coeff-Com: -0.653D-01 0.456D+00 0.610D+00 + Coeff-En: 0.000D+00 0.245D+00 0.755D+00 + Coeff: -0.650D-01 0.455D+00 0.610D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.40D-05 MaxDP=9.27D-04 DE=-6.49D-05 OVMax= 4.35D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.19D-05 CP: 1.00D+00 1.10D+00 8.82D-01 + E= -210.291967709130 Delta-E= -0.000072167337 Rises=F Damp=F + DIIS: error= 1.72D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.291967709130 IErMin= 4 ErrMin= 1.72D-04 + ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-06 BMatP= 6.56D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 + Coeff-Com: -0.247D-01 0.786D-02 0.185D+00 0.832D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.785D-02 0.184D+00 0.832D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.14D-05 MaxDP=5.27D-04 DE=-7.22D-05 OVMax= 2.07D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.38D-06 CP: 1.00D+00 1.11D+00 1.01D+00 1.28D+00 + E= -210.291974317493 Delta-E= -0.000006608363 Rises=F Damp=F + DIIS: error= 9.49D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.291974317493 IErMin= 5 ErrMin= 9.49D-05 + ErrMax= 9.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-06 BMatP= 4.36D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.188D-02-0.110D+00-0.164D-01 0.505D+00 0.623D+00 + Coeff: -0.188D-02-0.110D+00-0.164D-01 0.505D+00 0.623D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=6.78D-06 MaxDP=3.06D-04 DE=-6.61D-06 OVMax= 6.62D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.13D-06 CP: 1.00D+00 1.11D+00 1.10D+00 1.49D+00 1.01D+00 + E= -210.291976998313 Delta-E= -0.000002680820 Rises=F Damp=F + DIIS: error= 1.41D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.291976998313 IErMin= 6 ErrMin= 1.41D-05 + ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-08 BMatP= 2.00D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.543D-02-0.367D-01-0.383D-01-0.313D-01 0.630D-01 0.104D+01 + Coeff: 0.543D-02-0.367D-01-0.383D-01-0.313D-01 0.630D-01 0.104D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.07D-06 MaxDP=2.02D-04 DE=-2.68D-06 OVMax= 6.31D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.00D-06 CP: 1.00D+00 1.11D+00 1.13D+00 1.62D+00 1.23D+00 + CP: 1.40D+00 + E= -210.291977336862 Delta-E= -0.000000338549 Rises=F Damp=F + DIIS: error= 5.26D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.291977336862 IErMin= 7 ErrMin= 5.26D-06 + ErrMax= 5.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-09 BMatP= 7.22D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.142D-03 0.672D-02 0.385D-02-0.360D-01-0.596D-01 0.596D-01 + Coeff-Com: 0.103D+01 + Coeff: 0.142D-03 0.672D-02 0.385D-02-0.360D-01-0.596D-01 0.596D-01 + Coeff: 0.103D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.83D-07 MaxDP=5.81D-05 DE=-3.39D-07 OVMax= 1.39D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.03D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.29D+00 + CP: 1.58D+00 1.24D+00 + E= -210.291977361497 Delta-E= -0.000000024635 Rises=F Damp=F + DIIS: error= 2.25D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.291977361497 IErMin= 8 ErrMin= 2.25D-06 + ErrMax= 2.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 7.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.772D-03 0.846D-02 0.750D-02-0.995D-02-0.383D-01-0.126D+00 + Coeff-Com: 0.376D+00 0.783D+00 + Coeff: -0.772D-03 0.846D-02 0.750D-02-0.995D-02-0.383D-01-0.126D+00 + Coeff: 0.376D+00 0.783D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.26D-07 MaxDP=2.10D-05 DE=-2.46D-08 OVMax= 4.62D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.35D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.19D+00 + E= -210.291977365584 Delta-E= -0.000000004086 Rises=F Damp=F + DIIS: error= 8.86D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.291977365584 IErMin= 9 ErrMin= 8.86D-07 + ErrMax= 8.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 1.67D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.197D-03 0.112D-02 0.135D-02 0.401D-02-0.247D-02-0.384D-01 + Coeff-Com: -0.553D-01 0.214D+00 0.876D+00 + Coeff: -0.197D-03 0.112D-02 0.135D-02 0.401D-02-0.247D-02-0.384D-01 + Coeff: -0.553D-01 0.214D+00 0.876D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.86D-08 MaxDP=2.83D-06 DE=-4.09D-09 OVMax= 1.76D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.55D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.36D+00 1.23D+00 + E= -210.291977366121 Delta-E= -0.000000000538 Rises=F Damp=F + DIIS: error= 3.12D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.291977366121 IErMin=10 ErrMin= 3.12D-07 + ErrMax= 3.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-11 BMatP= 2.12D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.567D-04-0.118D-02-0.870D-03 0.349D-02 0.548D-02 0.852D-02 + Coeff-Com: -0.997D-01-0.597D-01 0.354D+00 0.790D+00 + Coeff: 0.567D-04-0.118D-02-0.870D-03 0.349D-02 0.548D-02 0.852D-02 + Coeff: -0.997D-01-0.597D-01 0.354D+00 0.790D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.72D-08 MaxDP=3.01D-06 DE=-5.38D-10 OVMax= 6.07D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.24D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.43D+00 1.42D+00 1.20D+00 + E= -210.291977366207 Delta-E= -0.000000000086 Rises=F Damp=F + DIIS: error= 8.12D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.291977366207 IErMin=11 ErrMin= 8.12D-08 + ErrMax= 8.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-12 BMatP= 4.54D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-04-0.257D-03-0.146D-03 0.303D-04 0.895D-03 0.443D-02 + Coeff-Com: -0.631D-02-0.213D-01-0.362D-01 0.773D-01 0.982D+00 + Coeff: 0.249D-04-0.257D-03-0.146D-03 0.303D-04 0.895D-03 0.443D-02 + Coeff: -0.631D-02-0.213D-01-0.362D-01 0.773D-01 0.982D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.36D-08 MaxDP=2.76D-07 DE=-8.59D-11 OVMax= 1.54D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.56D-09 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.44D+00 1.46D+00 1.35D+00 + CP: 1.24D+00 + E= -210.291977366219 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 1.63D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.291977366219 IErMin=12 ErrMin= 1.63D-08 + ErrMax= 1.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-14 BMatP= 1.89D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.326D-05 0.791D-04 0.596D-04-0.296D-03-0.379D-03-0.478D-03 + Coeff-Com: 0.716D-02 0.433D-02-0.316D-01-0.531D-01 0.567D-01 0.102D+01 + Coeff: -0.326D-05 0.791D-04 0.596D-04-0.296D-03-0.379D-03-0.478D-03 + Coeff: 0.716D-02 0.433D-02-0.316D-01-0.531D-01 0.567D-01 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.84D-09 MaxDP=1.09D-07 DE=-1.22D-11 OVMax= 3.64D-07 + + SCF Done: E(RwB97XD) = -210.291977366 A.U. after 12 cycles + NFock= 12 Conv=0.38D-08 -V/T= 2.0055 + KE= 2.091442178810D+02 PE=-7.493955460953D+02 EE= 2.010715407657D+02 + Leave Link 502 at Fri Aug 9 00:15:12 2024, MaxMem= 939524096 cpu: 555.2 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.23156068D+02 + + Leave Link 801 at Fri Aug 9 00:15:12 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:15:12 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:15:12 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:15:12 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:15:12 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:15:13 2024, MaxMem= 939524096 cpu: 1.5 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:15:13 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:15:34 2024, MaxMem= 939524096 cpu: 213.0 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.37774222D-01 4.45826758D-01-3.67992117D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.007910797 0.013248475 -0.003260122 + 2 1 0.000203118 0.001667273 -0.001744116 + 3 1 -0.001280847 0.002280282 0.001873465 + 4 7 -0.000605163 -0.008947150 0.001130213 + 5 1 -0.004327860 -0.008374115 0.005977418 + 6 1 0.005983045 -0.004462248 -0.003964896 + 7 6 0.007481266 -0.045217963 -0.005086697 + 8 1 0.002661022 -0.000827168 0.001230860 + 9 1 0.002880858 -0.000465873 -0.001082443 + 10 8 -0.000660445 0.041787426 0.004480192 + 11 1 -0.004424197 0.009311062 0.000446125 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.045217963 RMS 0.011756747 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:15:34 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0002176270 + Magnitude of corrector gradient = 0.0196049269 + Magnitude of analytic gradient = 0.0675373677 + Magnitude of difference = 0.0585304710 + Angle between gradients (degrees)= 54.9755 + Pt 51 Step number 3 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000365596 + Cycle 3 NS= 96 Truncation Error = 0.000001303 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000595541 at pt -1 + Maximum DWI gradient std dev = 1.765028619 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.291977 + Corrected End Point Energy = -210.292348 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.075827 + New End-Start Dist. = 0.031386 + New End-Old End Dist. = 0.072905 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:15:34 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.366919 -0.538641 0.036363 + 2 1 0 1.611299 -0.997745 0.994896 + 3 1 0 1.824281 -0.987921 -0.847304 + 4 7 0 1.169023 0.819662 0.068833 + 5 1 0 1.337479 1.277546 -0.840578 + 6 1 0 -0.066390 1.033830 0.232667 + 7 6 0 -1.338123 0.537425 0.036104 + 8 1 0 -1.697980 1.049715 -0.860832 + 9 1 0 -1.773626 0.858514 0.988054 + 10 8 0 -1.126628 -0.793946 -0.088379 + 11 1 0 0.059679 -1.007624 -0.083507 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.090542 0.000000 + 3 H 1.091742 1.854496 0.000000 + 4 N 1.373028 2.087144 2.129795 0.000000 + 5 H 2.017035 2.936135 2.317188 1.032019 0.000000 + 6 H 2.136721 2.742796 2.971271 1.264498 1.783845 + 7 C 2.911215 3.460508 3.620482 2.523194 2.911219 + 8 H 3.566713 4.311281 4.069209 3.022732 3.044065 + 9 H 3.566620 3.860500 4.441035 3.083125 3.632968 + 10 O 2.509684 2.951484 3.053105 2.810419 3.305859 + 11 H 1.393983 1.889596 1.922913 2.143088 2.725423 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.379261 0.000000 + 8 H 1.964199 1.093815 0.000000 + 9 H 1.875100 1.094975 1.860285 0.000000 + 10 O 2.137274 1.353800 2.078994 2.075557 0.000000 + 11 H 2.069636 2.086943 2.815359 2.826963 1.205407 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.2842322 4.9529367 3.8498110 + Leave Link 202 at Fri Aug 9 00:15:34 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.6807520159 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690313 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.6769829846 Hartrees. + Leave Link 301 at Fri Aug 9 00:15:34 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:15:35 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:15:35 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001418 -0.000168 -0.000076 + Rot= 1.000000 -0.000021 0.000026 -0.000032 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.398176411465 + Leave Link 401 at Fri Aug 9 00:15:36 2024, MaxMem= 939524096 cpu: 16.6 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.290306462993 + DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.290306462993 IErMin= 1 ErrMin= 1.07D-03 + ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-04 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.09D-04 MaxDP=4.19D-03 OVMax= 1.51D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.290824387108 Delta-E= -0.000517924115 Rises=F Damp=F + DIIS: error= 5.46D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.290824387108 IErMin= 2 ErrMin= 5.46D-04 + ErrMax= 5.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-05 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.46D-03 + Coeff-Com: 0.179D+00 0.821D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.178D+00 0.822D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.46D-05 MaxDP=2.28D-03 DE=-5.18D-04 OVMax= 4.67D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.45D-05 CP: 1.00D+00 1.02D+00 + E= -210.290885878294 Delta-E= -0.000061491187 Rises=F Damp=F + DIIS: error= 3.89D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.290885878294 IErMin= 3 ErrMin= 3.89D-04 + ErrMax= 3.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-05 BMatP= 9.56D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.89D-03 + Coeff-Com: -0.648D-01 0.459D+00 0.606D+00 + Coeff-En: 0.000D+00 0.240D+00 0.760D+00 + Coeff: -0.646D-01 0.458D+00 0.607D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.32D-05 MaxDP=9.10D-04 DE=-6.15D-05 OVMax= 4.21D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.13D-05 CP: 1.00D+00 1.09D+00 8.84D-01 + E= -210.290954559946 Delta-E= -0.000068681651 Rises=F Damp=F + DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.290954559946 IErMin= 4 ErrMin= 1.59D-04 + ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-06 BMatP= 6.21D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 + Coeff-Com: -0.248D-01 0.831D-02 0.186D+00 0.830D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.829D-02 0.186D+00 0.830D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=4.90D-04 DE=-6.87D-05 OVMax= 2.03D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.19D-06 CP: 1.00D+00 1.11D+00 1.02D+00 1.27D+00 + E= -210.290961025151 Delta-E= -0.000006465206 Rises=F Damp=F + DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.290961025151 IErMin= 5 ErrMin= 1.05D-04 + ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 4.23D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 + Coeff-Com: -0.184D-02-0.111D+00-0.159D-01 0.503D+00 0.626D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.184D-02-0.111D+00-0.159D-01 0.502D+00 0.626D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=6.69D-06 MaxDP=2.91D-04 DE=-6.47D-06 OVMax= 6.69D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.07D-06 CP: 1.00D+00 1.11D+00 1.10D+00 1.49D+00 1.01D+00 + E= -210.290963620633 Delta-E= -0.000002595481 Rises=F Damp=F + DIIS: error= 1.43D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.290963620633 IErMin= 6 ErrMin= 1.43D-05 + ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-08 BMatP= 1.91D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.542D-02-0.371D-01-0.381D-01-0.311D-01 0.660D-01 0.103D+01 + Coeff: 0.542D-02-0.371D-01-0.381D-01-0.311D-01 0.660D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.98D-06 MaxDP=1.88D-04 DE=-2.60D-06 OVMax= 6.28D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.80D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.62D+00 1.23D+00 + CP: 1.40D+00 + E= -210.290963952799 Delta-E= -0.000000332166 Rises=F Damp=F + DIIS: error= 5.02D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.290963952799 IErMin= 7 ErrMin= 5.02D-06 + ErrMax= 5.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-09 BMatP= 7.03D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.590D-05 0.786D-02 0.468D-02-0.373D-01-0.637D-01 0.410D-01 + Coeff-Com: 0.105D+01 + Coeff: 0.590D-05 0.786D-02 0.468D-02-0.373D-01-0.637D-01 0.410D-01 + Coeff: 0.105D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=6.09D-05 DE=-3.32D-07 OVMax= 1.42D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.06D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.29D+00 + CP: 1.58D+00 1.25D+00 + E= -210.290963978282 Delta-E= -0.000000025482 Rises=F Damp=F + DIIS: error= 2.05D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.290963978282 IErMin= 8 ErrMin= 2.05D-06 + ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 7.18D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.760D-03 0.816D-02 0.725D-02-0.784D-02-0.353D-01-0.127D+00 + Coeff-Com: 0.326D+00 0.830D+00 + Coeff: -0.760D-03 0.816D-02 0.725D-02-0.784D-02-0.353D-01-0.127D+00 + Coeff: 0.326D+00 0.830D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.06D-07 MaxDP=1.77D-05 DE=-2.55D-08 OVMax= 4.67D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.28D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.21D+00 + E= -210.290963982027 Delta-E= -0.000000003745 Rises=F Damp=F + DIIS: error= 8.08D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.290963982027 IErMin= 9 ErrMin= 8.08D-07 + ErrMax= 8.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 1.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.138D-03 0.454D-03 0.765D-03 0.484D-02 0.308D-03-0.282D-01 + Coeff-Com: -0.839D-01 0.173D+00 0.933D+00 + Coeff: -0.138D-03 0.454D-03 0.765D-03 0.484D-02 0.308D-03-0.282D-01 + Coeff: -0.839D-01 0.173D+00 0.933D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=9.85D-08 MaxDP=2.69D-06 DE=-3.74D-09 OVMax= 1.74D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.22D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.38D+00 1.29D+00 + E= -210.290963982509 Delta-E= -0.000000000483 Rises=F Damp=F + DIIS: error= 3.02D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.290963982509 IErMin=10 ErrMin= 3.02D-07 + ErrMax= 3.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-11 BMatP= 1.65D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.579D-04-0.122D-02-0.884D-03 0.353D-02 0.562D-02 0.858D-02 + Coeff-Com: -0.101D+00-0.593D-01 0.441D+00 0.704D+00 + Coeff: 0.579D-04-0.122D-02-0.884D-03 0.353D-02 0.562D-02 0.858D-02 + Coeff: -0.101D+00-0.593D-01 0.441D+00 0.704D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.15D-08 MaxDP=2.66D-06 DE=-4.83D-10 OVMax= 4.99D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.09D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.45D+00 1.46D+00 1.15D+00 + E= -210.290963982592 Delta-E= -0.000000000083 Rises=F Damp=F + DIIS: error= 8.71D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.290963982592 IErMin=11 ErrMin= 8.71D-08 + ErrMax= 8.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 4.95D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.253D-04-0.262D-03-0.144D-03 0.118D-05 0.907D-03 0.456D-02 + Coeff-Com: -0.575D-02-0.237D-01-0.387D-01 0.105D+00 0.958D+00 + Coeff: 0.253D-04-0.262D-03-0.144D-03 0.118D-05 0.907D-03 0.456D-02 + Coeff: -0.575D-02-0.237D-01-0.387D-01 0.105D+00 0.958D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.39D-08 MaxDP=2.81D-07 DE=-8.28D-11 OVMax= 1.57D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.57D-09 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.46D+00 1.51D+00 1.32D+00 + CP: 1.22D+00 + E= -210.290963982591 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 1.70D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -210.290963982592 IErMin=12 ErrMin= 1.70D-08 + ErrMax= 1.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-14 BMatP= 2.27D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.355D-05 0.850D-04 0.618D-04-0.306D-03-0.398D-03-0.520D-03 + Coeff-Com: 0.746D-02 0.408D-02-0.390D-01-0.436D-01 0.432D-01 0.103D+01 + Coeff: -0.355D-05 0.850D-04 0.618D-04-0.306D-03-0.398D-03-0.520D-03 + Coeff: 0.746D-02 0.408D-02-0.390D-01-0.436D-01 0.432D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.94D-09 MaxDP=1.09D-07 DE= 1.25D-12 OVMax= 3.55D-07 + + SCF Done: E(RwB97XD) = -210.290963983 A.U. after 12 cycles + NFock= 12 Conv=0.39D-08 -V/T= 2.0056 + KE= 2.091116530093D+02 PE=-7.489614512351D+02 EE= 2.008818512586D+02 + Leave Link 502 at Fri Aug 9 00:16:36 2024, MaxMem= 939524096 cpu: 568.8 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.21626463D+02 + + Leave Link 801 at Fri Aug 9 00:16:36 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:16:36 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:16:36 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:16:36 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:16:36 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:16:36 2024, MaxMem= 939524096 cpu: 1.4 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:16:36 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:16:57 2024, MaxMem= 939524096 cpu: 209.3 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.88742161D-01 4.22272807D-01-3.68726280D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003886555 0.019793166 -0.003827300 + 2 1 -0.000864694 0.001790119 -0.002118789 + 3 1 -0.002372610 0.002296888 0.002397598 + 4 7 0.003491737 -0.013174044 -0.000833715 + 5 1 -0.005430152 -0.010598532 0.008737783 + 6 1 0.001648755 -0.005373800 -0.004969669 + 7 6 0.012060639 -0.042640578 -0.004135019 + 8 1 0.001994419 -0.001335503 0.001671080 + 9 1 0.001847160 -0.001038512 -0.001621227 + 10 8 0.002642402 0.039428306 0.004349390 + 11 1 -0.011131101 0.010852491 0.000349870 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.042640578 RMS 0.011967454 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:16:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0013840738 + Magnitude of corrector gradient = 0.0203146327 + Magnitude of analytic gradient = 0.0687477907 + Magnitude of difference = 0.0869609902 + Angle between gradients (degrees)= 150.1774 + Pt 51 Step number 4 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000405787 + Cycle 3 NS= 96 Truncation Error = 0.000001113 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000244959 at pt 1 + Maximum DWI gradient std dev = 1.565475863 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.290964 + Corrected End Point Energy = -210.292194 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.031386 + New End-Start Dist. = 0.075769 + New End-Old End Dist. = 0.072963 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:16:57 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.365084 -0.539206 0.036126 + 2 1 0 1.615006 -0.995753 0.993607 + 3 1 0 1.826087 -0.984885 -0.845675 + 4 7 0 1.168043 0.820104 0.069076 + 5 1 0 1.335059 1.272591 -0.837786 + 6 1 0 -0.044296 1.030879 0.230613 + 7 6 0 -1.338563 0.532386 0.035375 + 8 1 0 -1.692849 1.050300 -0.860375 + 9 1 0 -1.767310 0.859718 0.988246 + 10 8 0 -1.127302 -0.790505 -0.088030 + 11 1 0 0.074421 -1.000578 -0.082654 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.089801 0.000000 + 3 H 1.090287 1.851386 0.000000 + 4 N 1.373912 2.086114 2.127857 0.000000 + 5 H 2.011773 2.928780 2.310275 1.027150 0.000000 + 6 H 2.118808 2.728128 2.952970 1.241082 1.761398 + 7 C 2.908267 3.460778 3.618476 2.523289 2.908362 + 8 H 3.561068 4.308769 4.065108 3.016881 3.036141 + 9 H 3.560255 3.857831 4.436026 3.076156 3.623472 + 10 O 2.508098 2.955050 3.055211 2.808443 3.298746 + 11 H 1.375785 1.879298 1.910701 2.129299 2.706794 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.400622 0.000000 + 8 H 1.976957 1.093674 0.000000 + 9 H 1.889995 1.094958 1.859911 0.000000 + 10 O 2.142866 1.345325 2.074831 2.071525 0.000000 + 11 H 2.058895 2.088165 2.816771 2.828339 1.219958 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.3517954 4.9573067 3.8573416 + Leave Link 202 at Fri Aug 9 00:16:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.8930083842 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690688 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.8892393154 Hartrees. + Leave Link 301 at Fri Aug 9 00:16:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:16:57 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:16:58 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= 0.001414 0.000167 0.000074 + Rot= 1.000000 0.000022 -0.000027 0.000033 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.397110525470 + Leave Link 401 at Fri Aug 9 00:16:59 2024, MaxMem= 939524096 cpu: 16.2 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.291325703389 + DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.291325703389 IErMin= 1 ErrMin= 1.09D-03 + ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-04 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.26D-03 OVMax= 1.54D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.291842458278 Delta-E= -0.000516754889 Rises=F Damp=F + DIIS: error= 5.55D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.291842458278 IErMin= 2 ErrMin= 5.55D-04 + ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-05 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 + Coeff-Com: 0.185D+00 0.815D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.184D+00 0.816D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.47D-05 MaxDP=2.31D-03 DE=-5.17D-04 OVMax= 4.69D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.46D-05 CP: 1.00D+00 1.02D+00 + E= -210.291904579735 Delta-E= -0.000062121457 Rises=F Damp=F + DIIS: error= 4.39D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.291904579735 IErMin= 3 ErrMin= 4.39D-04 + ErrMax= 4.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-05 BMatP= 9.83D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 + Coeff-Com: -0.648D-01 0.456D+00 0.609D+00 + Coeff-En: 0.000D+00 0.245D+00 0.755D+00 + Coeff: -0.645D-01 0.455D+00 0.609D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.35D-05 MaxDP=9.15D-04 DE=-6.21D-05 OVMax= 4.28D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.14D-05 CP: 1.00D+00 1.09D+00 8.80D-01 + E= -210.291973904040 Delta-E= -0.000069324305 Rises=F Damp=F + DIIS: error= 1.69D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.291973904040 IErMin= 4 ErrMin= 1.69D-04 + ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-06 BMatP= 6.29D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 + Coeff-Com: -0.247D-01 0.809D-02 0.185D+00 0.831D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.808D-02 0.185D+00 0.832D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=5.18D-04 DE=-6.93D-05 OVMax= 2.01D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.21D-06 CP: 1.00D+00 1.11D+00 1.01D+00 1.28D+00 + E= -210.291980270338 Delta-E= -0.000006366298 Rises=F Damp=F + DIIS: error= 9.31D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.291980270338 IErMin= 5 ErrMin= 9.31D-05 + ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 4.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Coeff: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=6.64D-06 MaxDP=2.98D-04 DE=-6.37D-06 OVMax= 6.52D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.08D-06 CP: 1.00D+00 1.11D+00 1.09D+00 1.49D+00 1.01D+00 + E= -210.291982838133 Delta-E= -0.000002567795 Rises=F Damp=F + DIIS: error= 1.40D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.291982838133 IErMin= 6 ErrMin= 1.40D-05 + ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-08 BMatP= 1.92D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.668D-01 0.103D+01 + Coeff: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.668D-01 0.103D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.98D-06 MaxDP=1.97D-04 DE=-2.57D-06 OVMax= 6.19D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.86D-07 CP: 1.00D+00 1.11D+00 1.13D+00 1.62D+00 1.23D+00 + CP: 1.39D+00 + E= -210.291983164608 Delta-E= -0.000000326475 Rises=F Damp=F + DIIS: error= 5.14D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.291983164608 IErMin= 7 ErrMin= 5.14D-06 + ErrMax= 5.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-09 BMatP= 7.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.179D-03 0.654D-02 0.351D-02-0.370D-01-0.594D-01 0.671D-01 + Coeff-Com: 0.102D+01 + Coeff: 0.179D-03 0.654D-02 0.351D-02-0.370D-01-0.594D-01 0.671D-01 + Coeff: 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.75D-07 MaxDP=5.83D-05 DE=-3.26D-07 OVMax= 1.37D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.00D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.29D+00 + CP: 1.57D+00 1.24D+00 + E= -210.291983188746 Delta-E= -0.000000024137 Rises=F Damp=F + DIIS: error= 2.20D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.291983188746 IErMin= 8 ErrMin= 2.20D-06 + ErrMax= 2.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 7.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.762D-03 0.836D-02 0.738D-02-0.956D-02-0.376D-01-0.125D+00 + Coeff-Com: 0.354D+00 0.803D+00 + Coeff: -0.762D-03 0.836D-02 0.738D-02-0.956D-02-0.376D-01-0.125D+00 + Coeff: 0.354D+00 0.803D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.24D-07 MaxDP=2.04D-05 DE=-2.41D-08 OVMax= 4.64D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.32D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.20D+00 + E= -210.291983192677 Delta-E= -0.000000003931 Rises=F Damp=F + DIIS: error= 8.52D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.291983192677 IErMin= 9 ErrMin= 8.52D-07 + ErrMax= 8.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 1.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.192D-03 0.109D-02 0.133D-02 0.403D-02-0.245D-02-0.374D-01 + Coeff-Com: -0.550D-01 0.213D+00 0.876D+00 + Coeff: -0.192D-03 0.109D-02 0.133D-02 0.403D-02-0.245D-02-0.374D-01 + Coeff: -0.550D-01 0.213D+00 0.876D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.48D-08 MaxDP=2.70D-06 DE=-3.93D-09 OVMax= 1.70D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.39D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.36D+00 1.24D+00 + E= -210.291983193182 Delta-E= -0.000000000505 Rises=F Damp=F + DIIS: error= 3.25D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.291983193182 IErMin=10 ErrMin= 3.25D-07 + ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 1.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.556D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff-Com: -0.984D-01-0.640D-01 0.372D+00 0.775D+00 + Coeff: 0.556D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff: -0.984D-01-0.640D-01 0.372D+00 0.775D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.64D-08 MaxDP=3.00D-06 DE=-5.05D-10 OVMax= 5.91D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.21D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.42D+00 1.43D+00 1.42D+00 1.18D+00 + E= -210.291983193271 Delta-E= -0.000000000089 Rises=F Damp=F + DIIS: error= 8.15D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.291983193271 IErMin=11 ErrMin= 8.15D-08 + ErrMax= 8.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 4.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-04-0.260D-03-0.148D-03 0.327D-04 0.918D-03 0.445D-02 + Coeff-Com: -0.631D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Coeff: 0.249D-04-0.260D-03-0.148D-03 0.327D-04 0.918D-03 0.445D-02 + Coeff: -0.631D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.34D-08 MaxDP=2.74D-07 DE=-8.92D-11 OVMax= 1.52D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.50D-09 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.44D+00 1.47D+00 1.34D+00 + CP: 1.24D+00 + E= -210.291983193277 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.60D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.291983193277 IErMin=12 ErrMin= 1.60D-08 + ErrMax= 1.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-14 BMatP= 1.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff-Com: 0.705D-02 0.456D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Coeff: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff: 0.705D-02 0.456D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.79D-09 MaxDP=1.08D-07 DE=-6.20D-12 OVMax= 3.59D-07 + + SCF Done: E(RwB97XD) = -210.291983193 A.U. after 12 cycles + NFock= 12 Conv=0.38D-08 -V/T= 2.0055 + KE= 2.091443885294D+02 PE=-7.493984577091D+02 EE= 2.010728466709D+02 + Leave Link 502 at Fri Aug 9 00:17:57 2024, MaxMem= 939524096 cpu: 556.5 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.23156524D+02 + + Leave Link 801 at Fri Aug 9 00:17:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:17:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:17:57 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:17:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:17:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:17:58 2024, MaxMem= 939524096 cpu: 1.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:17:58 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:18:19 2024, MaxMem= 939524096 cpu: 215.9 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.37810599D-01 4.45729694D-01-3.68012873D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.007901154 0.013243601 -0.003258165 + 2 1 0.000201565 0.001665876 -0.001744000 + 3 1 -0.001282161 0.002278843 0.001873224 + 4 7 -0.000600697 -0.008942907 0.001123558 + 5 1 -0.004326381 -0.008371680 0.005979088 + 6 1 0.005971286 -0.004458636 -0.003961796 + 7 6 0.007480894 -0.045177750 -0.005082371 + 8 1 0.002658637 -0.000827261 0.001230636 + 9 1 0.002878351 -0.000466031 -0.001082537 + 10 8 -0.000652267 0.041751103 0.004476577 + 11 1 -0.004428073 0.009304841 0.000445785 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.045177750 RMS 0.011747074 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:18:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0002104062 + Magnitude of corrector gradient = 0.0196055436 + Magnitude of analytic gradient = 0.0674818017 + Magnitude of difference = 0.0583108264 + Angle between gradients (degrees)= 54.4612 + Pt 51 Step number 5 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000365393 + Cycle 3 NS= 96 Truncation Error = 0.000001293 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000596426 at pt -1 + Maximum DWI gradient std dev = 1.764894698 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.291983 + Corrected End Point Energy = -210.292348 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.075769 + New End-Start Dist. = 0.031425 + New End-Old End Dist. = 0.072956 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:18:19 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.366919 -0.538644 0.036363 + 2 1 0 1.611302 -0.997744 0.994896 + 3 1 0 1.824285 -0.987921 -0.847302 + 4 7 0 1.169023 0.819664 0.068832 + 5 1 0 1.337484 1.277550 -0.840574 + 6 1 0 -0.066382 1.033833 0.232670 + 7 6 0 -1.338125 0.537427 0.036104 + 8 1 0 -1.697981 1.049717 -0.860831 + 9 1 0 -1.773628 0.858515 0.988054 + 10 8 0 -1.126628 -0.793948 -0.088379 + 11 1 0 0.059691 -1.007627 -0.083507 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.090542 0.000000 + 3 H 1.091741 1.854495 0.000000 + 4 N 1.373032 2.087146 2.129797 0.000000 + 5 H 2.017039 2.936135 2.317193 1.032017 0.000000 + 6 H 2.136720 2.742794 2.971271 1.264491 1.783841 + 7 C 2.911218 3.460513 3.620487 2.523196 2.911224 + 8 H 3.566715 4.311284 4.069215 3.022732 3.044070 + 9 H 3.566624 3.860504 4.441041 3.083127 3.632973 + 10 O 2.509685 2.951487 3.053110 2.810422 3.305866 + 11 H 1.393972 1.889588 1.922905 2.143085 2.725424 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.379271 0.000000 + 8 H 1.964208 1.093815 0.000000 + 9 H 1.875108 1.094975 1.860285 0.000000 + 10 O 2.137283 1.353804 2.078997 2.075560 0.000000 + 11 H 2.069643 2.086956 2.815370 2.826975 1.205420 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.2841784 4.9529306 3.8498023 + Leave Link 202 at Fri Aug 9 00:18:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.6805789539 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690291 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.6768099248 Hartrees. + Leave Link 301 at Fri Aug 9 00:18:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:18:20 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:18:20 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001413 -0.000167 -0.000074 + Rot= 1.000000 -0.000022 0.000027 -0.000033 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.398176954467 + Leave Link 401 at Fri Aug 9 00:18:22 2024, MaxMem= 939524096 cpu: 16.1 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.290307966493 + DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.290307966493 IErMin= 1 ErrMin= 1.07D-03 + ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.21D-03 OVMax= 1.51D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.290824128445 Delta-E= -0.000516161952 Rises=F Damp=F + DIIS: error= 5.45D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.290824128445 IErMin= 2 ErrMin= 5.45D-04 + ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-05 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 + Coeff-Com: 0.178D+00 0.822D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.177D+00 0.823D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.45D-05 MaxDP=2.28D-03 DE=-5.16D-04 OVMax= 4.66D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.44D-05 CP: 1.00D+00 1.02D+00 + E= -210.290885318336 Delta-E= -0.000061189892 Rises=F Damp=F + DIIS: error= 3.88D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.290885318336 IErMin= 3 ErrMin= 3.88D-04 + ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-05 BMatP= 9.51D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 + Coeff-Com: -0.648D-01 0.459D+00 0.606D+00 + Coeff-En: 0.000D+00 0.240D+00 0.760D+00 + Coeff: -0.645D-01 0.458D+00 0.606D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.32D-05 MaxDP=9.09D-04 DE=-6.12D-05 OVMax= 4.21D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.13D-05 CP: 1.00D+00 1.09D+00 8.83D-01 + E= -210.290953702113 Delta-E= -0.000068383777 Rises=F Damp=F + DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.290953702113 IErMin= 4 ErrMin= 1.59D-04 + ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-06 BMatP= 6.18D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 + Coeff-Com: -0.248D-01 0.834D-02 0.186D+00 0.830D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.833D-02 0.186D+00 0.830D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=4.89D-04 DE=-6.84D-05 OVMax= 2.03D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.17D-06 CP: 1.00D+00 1.11D+00 1.02D+00 1.27D+00 + E= -210.290960142382 Delta-E= -0.000006440269 Rises=F Damp=F + DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.290960142382 IErMin= 5 ErrMin= 1.05D-04 + ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 4.21D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 + Coeff-Com: -0.184D-02-0.111D+00-0.158D-01 0.503D+00 0.626D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.184D-02-0.111D+00-0.158D-01 0.502D+00 0.626D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=6.67D-06 MaxDP=2.90D-04 DE=-6.44D-06 OVMax= 6.68D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.06D-06 CP: 1.00D+00 1.11D+00 1.10D+00 1.49D+00 1.01D+00 + E= -210.290962725558 Delta-E= -0.000002583177 Rises=F Damp=F + DIIS: error= 1.43D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.290962725558 IErMin= 6 ErrMin= 1.43D-05 + ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 1.91D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Coeff: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.97D-06 MaxDP=1.87D-04 DE=-2.58D-06 OVMax= 6.27D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.79D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.62D+00 1.23D+00 + CP: 1.40D+00 + E= -210.290963056539 Delta-E= -0.000000330981 Rises=F Damp=F + DIIS: error= 5.01D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.290963056539 IErMin= 7 ErrMin= 5.01D-06 + ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 7.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.179D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.433D-01 + Coeff-Com: 0.105D+01 + Coeff: 0.179D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.433D-01 + Coeff: 0.105D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=6.09D-05 DE=-3.31D-07 OVMax= 1.42D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.06D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.29D+00 + CP: 1.58D+00 1.25D+00 + E= -210.290963081980 Delta-E= -0.000000025441 Rises=F Damp=F + DIIS: error= 2.04D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.290963081980 IErMin= 8 ErrMin= 2.04D-06 + ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 7.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff-Com: 0.323D+00 0.832D+00 + Coeff: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff: 0.323D+00 0.832D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.06D-07 MaxDP=1.77D-05 DE=-2.54D-08 OVMax= 4.69D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.28D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.21D+00 + E= -210.290963085729 Delta-E= -0.000000003749 Rises=F Damp=F + DIIS: error= 8.05D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.290963085729 IErMin= 9 ErrMin= 8.05D-07 + ErrMax= 8.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-03 0.431D-03 0.745D-03 0.487D-02 0.385D-03-0.277D-01 + Coeff-Com: -0.846D-01 0.169D+00 0.937D+00 + Coeff: -0.135D-03 0.431D-03 0.745D-03 0.487D-02 0.385D-03-0.277D-01 + Coeff: -0.846D-01 0.169D+00 0.937D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=9.85D-08 MaxDP=2.70D-06 DE=-3.75D-09 OVMax= 1.74D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.20D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.38D+00 1.29D+00 + E= -210.290963086204 Delta-E= -0.000000000475 Rises=F Damp=F + DIIS: error= 3.03D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.290963086204 IErMin=10 ErrMin= 3.03D-07 + ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-11 BMatP= 1.62D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff-Com: -0.101D+00-0.603D-01 0.444D+00 0.701D+00 + Coeff: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff: -0.101D+00-0.603D-01 0.444D+00 0.701D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.12D-08 MaxDP=2.64D-06 DE=-4.75D-10 OVMax= 4.97D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.08D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.45D+00 1.46D+00 1.15D+00 + E= -210.290963086284 Delta-E= -0.000000000080 Rises=F Damp=F + DIIS: error= 8.72D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.290963086284 IErMin=11 ErrMin= 8.72D-08 + ErrMax= 8.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 4.94D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.253D-04-0.262D-03-0.144D-03 0.109D-05 0.910D-03 0.456D-02 + Coeff-Com: -0.574D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Coeff: 0.253D-04-0.262D-03-0.144D-03 0.109D-05 0.910D-03 0.456D-02 + Coeff: -0.574D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.39D-08 MaxDP=2.81D-07 DE=-7.98D-11 OVMax= 1.56D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.56D-09 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.46D+00 1.51D+00 1.32D+00 + CP: 1.22D+00 + E= -210.290963086292 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 1.69D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.290963086292 IErMin=12 ErrMin= 1.69D-08 + ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-14 BMatP= 2.27D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff-Com: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.432D-01 0.103D+01 + Coeff: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.432D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.93D-09 MaxDP=1.09D-07 DE=-8.24D-12 OVMax= 3.55D-07 + + SCF Done: E(RwB97XD) = -210.290963086 A.U. after 12 cycles + NFock= 12 Conv=0.39D-08 -V/T= 2.0056 + KE= 2.091116351998D+02 PE=-7.489610988590D+02 EE= 2.008816906480D+02 + Leave Link 502 at Fri Aug 9 00:19:19 2024, MaxMem= 939524096 cpu: 553.3 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.21626782D+02 + + Leave Link 801 at Fri Aug 9 00:19:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:19:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:19:19 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:19:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:19:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:19:19 2024, MaxMem= 939524096 cpu: 1.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:19:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:19:41 2024, MaxMem= 939524096 cpu: 218.7 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.88726092D-01 4.22293186D-01-3.68722833D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003888966 0.019792708 -0.003827349 + 2 1 -0.000864266 0.001790227 -0.002118615 + 3 1 -0.002372163 0.002297021 0.002397303 + 4 7 0.003489943 -0.013174183 -0.000831565 + 5 1 -0.005430031 -0.010598078 0.008736187 + 6 1 0.001651403 -0.005374111 -0.004969877 + 7 6 0.012059678 -0.042647098 -0.004135883 + 8 1 0.001994930 -0.001335382 0.001670929 + 9 1 0.001847827 -0.001038360 -0.001621026 + 10 8 0.002640674 0.039434370 0.004349967 + 11 1 -0.011129029 0.010852886 0.000349929 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.042647098 RMS 0.011968643 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:19:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0013853715 + Magnitude of corrector gradient = 0.0203401632 + Magnitude of analytic gradient = 0.0687546221 + Magnitude of difference = 0.0869970419 + Angle between gradients (degrees)= 150.2189 + Pt 51 Step number 6 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000405761 + Cycle 3 NS= 96 Truncation Error = 0.000001115 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000244959 at pt 1 + Maximum DWI gradient std dev = 1.565898863 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.290963 + Corrected End Point Energy = -210.292194 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.031425 + New End-Start Dist. = 0.075768 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:19:42 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.365084 -0.539205 0.036126 + 2 1 0 1.615006 -0.995753 0.993607 + 3 1 0 1.826085 -0.984885 -0.845676 + 4 7 0 1.168042 0.820104 0.069076 + 5 1 0 1.335058 1.272590 -0.837787 + 6 1 0 -0.044297 1.030879 0.230612 + 7 6 0 -1.338563 0.532385 0.035375 + 8 1 0 -1.692849 1.050300 -0.860376 + 9 1 0 -1.767309 0.859718 0.988246 + 10 8 0 -1.127302 -0.790504 -0.088030 + 11 1 0 0.074420 -1.000578 -0.082654 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.089801 0.000000 + 3 H 1.090287 1.851386 0.000000 + 4 N 1.373911 2.086113 2.127857 0.000000 + 5 H 2.011772 2.928780 2.310274 1.027151 0.000000 + 6 H 2.118808 2.728128 2.952970 1.241083 1.761397 + 7 C 2.908267 3.460777 3.618475 2.523289 2.908361 + 8 H 3.561067 4.308768 4.065106 3.016881 3.036139 + 9 H 3.560254 3.857830 4.436024 3.076155 3.623470 + 10 O 2.508098 2.955049 3.055210 2.808442 3.298744 + 11 H 1.375786 1.879299 1.910702 2.129299 2.706793 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.400620 0.000000 + 8 H 1.976956 1.093674 0.000000 + 9 H 1.889993 1.094958 1.859911 0.000000 + 10 O 2.142865 1.345324 2.074830 2.071524 0.000000 + 11 H 2.058894 2.088164 2.816769 2.828338 1.219957 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.3518074 4.9573088 3.8573440 + Leave Link 202 at Fri Aug 9 00:19:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.8930502452 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690691 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.8892811761 Hartrees. + Leave Link 301 at Fri Aug 9 00:19:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:19:42 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:19:42 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= 0.001413 0.000167 0.000074 + Rot= 1.000000 0.000022 -0.000027 0.000033 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.397110370233 + Leave Link 401 at Fri Aug 9 00:19:44 2024, MaxMem= 939524096 cpu: 16.6 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.291326470403 + DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.291326470403 IErMin= 1 ErrMin= 1.09D-03 + ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-04 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.26D-03 OVMax= 1.54D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.291842756655 Delta-E= -0.000516286252 Rises=F Damp=F + DIIS: error= 5.55D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.291842756655 IErMin= 2 ErrMin= 5.55D-04 + ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-05 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 + Coeff-Com: 0.185D+00 0.815D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.184D+00 0.816D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.47D-05 MaxDP=2.31D-03 DE=-5.16D-04 OVMax= 4.69D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.46D-05 CP: 1.00D+00 1.02D+00 + E= -210.291904805902 Delta-E= -0.000062049246 Rises=F Damp=F + DIIS: error= 4.39D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.291904805902 IErMin= 3 ErrMin= 4.39D-04 + ErrMax= 4.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-05 BMatP= 9.82D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 + Coeff-Com: -0.647D-01 0.456D+00 0.608D+00 + Coeff-En: 0.000D+00 0.245D+00 0.755D+00 + Coeff: -0.645D-01 0.455D+00 0.609D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.34D-05 MaxDP=9.15D-04 DE=-6.20D-05 OVMax= 4.27D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.14D-05 CP: 1.00D+00 1.09D+00 8.80D-01 + E= -210.291974057428 Delta-E= -0.000069251526 Rises=F Damp=F + DIIS: error= 1.69D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.291974057428 IErMin= 4 ErrMin= 1.69D-04 + ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-06 BMatP= 6.29D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 + Coeff-Com: -0.247D-01 0.809D-02 0.185D+00 0.831D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.808D-02 0.185D+00 0.832D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=5.18D-04 DE=-6.93D-05 OVMax= 2.01D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.20D-06 CP: 1.00D+00 1.11D+00 1.01D+00 1.28D+00 + E= -210.291980417590 Delta-E= -0.000006360162 Rises=F Damp=F + DIIS: error= 9.31D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.291980417590 IErMin= 5 ErrMin= 9.31D-05 + ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 4.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Coeff: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=6.64D-06 MaxDP=2.98D-04 DE=-6.36D-06 OVMax= 6.51D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.08D-06 CP: 1.00D+00 1.11D+00 1.09D+00 1.49D+00 1.01D+00 + E= -210.291982982507 Delta-E= -0.000002564917 Rises=F Damp=F + DIIS: error= 1.40D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.291982982507 IErMin= 6 ErrMin= 1.40D-05 + ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-08 BMatP= 1.92D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Coeff: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.98D-06 MaxDP=1.97D-04 DE=-2.56D-06 OVMax= 6.19D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.86D-07 CP: 1.00D+00 1.11D+00 1.13D+00 1.62D+00 1.23D+00 + CP: 1.39D+00 + E= -210.291983308679 Delta-E= -0.000000326172 Rises=F Damp=F + DIIS: error= 5.14D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.291983308679 IErMin= 7 ErrMin= 5.14D-06 + ErrMax= 5.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-09 BMatP= 7.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.673D-01 + Coeff-Com: 0.102D+01 + Coeff: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.673D-01 + Coeff: 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.75D-07 MaxDP=5.83D-05 DE=-3.26D-07 OVMax= 1.37D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.00D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.29D+00 + CP: 1.57D+00 1.24D+00 + E= -210.291983332806 Delta-E= -0.000000024127 Rises=F Damp=F + DIIS: error= 2.19D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.291983332806 IErMin= 8 ErrMin= 2.19D-06 + ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 7.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff-Com: 0.354D+00 0.803D+00 + Coeff: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff: 0.354D+00 0.803D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.24D-07 MaxDP=2.04D-05 DE=-2.41D-08 OVMax= 4.64D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.32D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.20D+00 + E= -210.291983336732 Delta-E= -0.000000003925 Rises=F Damp=F + DIIS: error= 8.51D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.291983336732 IErMin= 9 ErrMin= 8.51D-07 + ErrMax= 8.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 1.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff-Com: -0.550D-01 0.212D+00 0.876D+00 + Coeff: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff: -0.550D-01 0.212D+00 0.876D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.47D-08 MaxDP=2.70D-06 DE=-3.93D-09 OVMax= 1.69D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.38D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.36D+00 1.24D+00 + E= -210.291983337232 Delta-E= -0.000000000501 Rises=F Damp=F + DIIS: error= 3.25D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.291983337232 IErMin=10 ErrMin= 3.25D-07 + ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 1.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff-Com: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Coeff: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.64D-08 MaxDP=3.00D-06 DE=-5.01D-10 OVMax= 5.90D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.21D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.42D+00 1.43D+00 1.42D+00 1.18D+00 + E= -210.291983337327 Delta-E= -0.000000000095 Rises=F Damp=F + DIIS: error= 8.15D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.291983337327 IErMin=11 ErrMin= 8.15D-08 + ErrMax= 8.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 4.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff-Com: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Coeff: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.34D-08 MaxDP=2.74D-07 DE=-9.52D-11 OVMax= 1.52D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.49D-09 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.44D+00 1.47D+00 1.34D+00 + CP: 1.24D+00 + E= -210.291983337330 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.60D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.291983337330 IErMin=12 ErrMin= 1.60D-08 + ErrMax= 1.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-14 BMatP= 1.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff-Com: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Coeff: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.79D-09 MaxDP=1.08D-07 DE=-3.07D-12 OVMax= 3.59D-07 + + SCF Done: E(RwB97XD) = -210.291983337 A.U. after 12 cycles + NFock= 12 Conv=0.38D-08 -V/T= 2.0055 + KE= 2.091443924179D+02 PE=-7.493985429464D+02 EE= 2.010728860150D+02 + Leave Link 502 at Fri Aug 9 00:20:42 2024, MaxMem= 939524096 cpu: 557.7 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.23156492D+02 + + Leave Link 801 at Fri Aug 9 00:20:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:20:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:20:42 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:20:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:20:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:20:42 2024, MaxMem= 939524096 cpu: 1.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:20:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:21:04 2024, MaxMem= 939524096 cpu: 220.6 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.37811365D-01 4.45726647D-01-3.68013542D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.007900950 0.013243330 -0.003258176 + 2 1 0.000201564 0.001665878 -0.001744040 + 3 1 -0.001282172 0.002278831 0.001873305 + 4 7 -0.000600545 -0.008942626 0.001123185 + 5 1 -0.004326363 -0.008371705 0.005979348 + 6 1 0.005971066 -0.004458583 -0.003961748 + 7 6 0.007480930 -0.045176672 -0.005082229 + 8 1 0.002658567 -0.000827250 0.001230674 + 9 1 0.002878242 -0.000466036 -0.001082583 + 10 8 -0.000652080 0.041749990 0.004476473 + 11 1 -0.004428258 0.009304842 0.000445790 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.045176672 RMS 0.011746806 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:21:04 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0002102276 + Magnitude of corrector gradient = 0.0196056401 + Magnitude of analytic gradient = 0.0674802632 + Magnitude of difference = 0.0583050114 + Angle between gradients (degrees)= 54.4479 + Pt 51 Step number 7 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000365387 + Cycle 3 NS= 96 Truncation Error = 0.000001293 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000596449 at pt -1 + Maximum DWI gradient std dev = 1.764891105 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.291983 + Corrected End Point Energy = -210.292348 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.075768 + New End-Start Dist. = 0.031426 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:21:04 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.366919 -0.538644 0.036363 + 2 1 0 1.611302 -0.997744 0.994896 + 3 1 0 1.824286 -0.987921 -0.847302 + 4 7 0 1.169023 0.819664 0.068832 + 5 1 0 1.337484 1.277550 -0.840574 + 6 1 0 -0.066382 1.033833 0.232670 + 7 6 0 -1.338125 0.537427 0.036104 + 8 1 0 -1.697981 1.049717 -0.860831 + 9 1 0 -1.773628 0.858515 0.988054 + 10 8 0 -1.126629 -0.793948 -0.088379 + 11 1 0 0.059692 -1.007627 -0.083507 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.090542 0.000000 + 3 H 1.091741 1.854495 0.000000 + 4 N 1.373032 2.087146 2.129797 0.000000 + 5 H 2.017039 2.936135 2.317193 1.032017 0.000000 + 6 H 2.136719 2.742794 2.971271 1.264490 1.783841 + 7 C 2.911218 3.460513 3.620488 2.523196 2.911225 + 8 H 3.566715 4.311284 4.069216 3.022732 3.044070 + 9 H 3.566624 3.860505 4.441041 3.083128 3.632973 + 10 O 2.509685 2.951488 3.053111 2.810422 3.305866 + 11 H 1.393972 1.889588 1.922905 2.143085 2.725424 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.379271 0.000000 + 8 H 1.964208 1.093815 0.000000 + 9 H 1.875109 1.094975 1.860285 0.000000 + 10 O 2.137283 1.353804 2.078997 2.075560 0.000000 + 11 H 2.069643 2.086957 2.815371 2.826976 1.205420 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.2841770 4.9529302 3.8498019 + Leave Link 202 at Fri Aug 9 00:21:04 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.6805731588 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690290 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.6768041298 Hartrees. + Leave Link 301 at Fri Aug 9 00:21:04 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:21:05 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:21:05 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001413 -0.000167 -0.000074 + Rot= 1.000000 -0.000022 0.000027 -0.000033 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.398176968036 + Leave Link 401 at Fri Aug 9 00:21:06 2024, MaxMem= 939524096 cpu: 15.4 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.290308010684 + DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.290308010684 IErMin= 1 ErrMin= 1.07D-03 + ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.21D-03 OVMax= 1.51D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.290824123252 Delta-E= -0.000516112568 Rises=F Damp=F + DIIS: error= 5.45D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.290824123252 IErMin= 2 ErrMin= 5.45D-04 + ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-05 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 + Coeff-Com: 0.178D+00 0.822D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.177D+00 0.823D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.45D-05 MaxDP=2.28D-03 DE=-5.16D-04 OVMax= 4.66D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.44D-05 CP: 1.00D+00 1.02D+00 + E= -210.290885304908 Delta-E= -0.000061181656 Rises=F Damp=F + DIIS: error= 3.88D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.290885304908 IErMin= 3 ErrMin= 3.88D-04 + ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-05 BMatP= 9.51D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 + Coeff-Com: -0.648D-01 0.459D+00 0.606D+00 + Coeff-En: 0.000D+00 0.240D+00 0.760D+00 + Coeff: -0.645D-01 0.458D+00 0.606D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.32D-05 MaxDP=9.09D-04 DE=-6.12D-05 OVMax= 4.21D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.13D-05 CP: 1.00D+00 1.09D+00 8.83D-01 + E= -210.290953680979 Delta-E= -0.000068376071 Rises=F Damp=F + DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.290953680979 IErMin= 4 ErrMin= 1.59D-04 + ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-06 BMatP= 6.18D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 + Coeff-Com: -0.248D-01 0.834D-02 0.186D+00 0.830D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.833D-02 0.186D+00 0.830D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=4.89D-04 DE=-6.84D-05 OVMax= 2.03D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.17D-06 CP: 1.00D+00 1.11D+00 1.02D+00 1.27D+00 + E= -210.290960120612 Delta-E= -0.000006439633 Rises=F Damp=F + DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.290960120612 IErMin= 5 ErrMin= 1.05D-04 + ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 4.21D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 + Coeff-Com: -0.184D-02-0.111D+00-0.158D-01 0.503D+00 0.626D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.184D-02-0.111D+00-0.158D-01 0.502D+00 0.626D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=6.67D-06 MaxDP=2.90D-04 DE=-6.44D-06 OVMax= 6.68D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.06D-06 CP: 1.00D+00 1.11D+00 1.10D+00 1.49D+00 1.01D+00 + E= -210.290962703469 Delta-E= -0.000002582857 Rises=F Damp=F + DIIS: error= 1.43D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.290962703469 IErMin= 6 ErrMin= 1.43D-05 + ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 1.90D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Coeff: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.97D-06 MaxDP=1.87D-04 DE=-2.58D-06 OVMax= 6.27D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.79D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.62D+00 1.23D+00 + CP: 1.40D+00 + E= -210.290963034410 Delta-E= -0.000000330941 Rises=F Damp=F + DIIS: error= 5.01D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.290963034410 IErMin= 7 ErrMin= 5.01D-06 + ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 7.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff-Com: 0.105D+01 + Coeff: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff: 0.105D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=6.09D-05 DE=-3.31D-07 OVMax= 1.42D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.06D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.29D+00 + CP: 1.58D+00 1.25D+00 + E= -210.290963059858 Delta-E= -0.000000025448 Rises=F Damp=F + DIIS: error= 2.04D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.290963059858 IErMin= 8 ErrMin= 2.04D-06 + ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 7.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff-Com: 0.323D+00 0.832D+00 + Coeff: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff: 0.323D+00 0.832D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.06D-07 MaxDP=1.77D-05 DE=-2.54D-08 OVMax= 4.69D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.28D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.21D+00 + E= -210.290963063608 Delta-E= -0.000000003750 Rises=F Damp=F + DIIS: error= 8.05D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.290963063608 IErMin= 9 ErrMin= 8.05D-07 + ErrMax= 8.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff-Com: -0.846D-01 0.169D+00 0.937D+00 + Coeff: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff: -0.846D-01 0.169D+00 0.937D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=9.85D-08 MaxDP=2.70D-06 DE=-3.75D-09 OVMax= 1.74D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.20D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.38D+00 1.29D+00 + E= -210.290963064090 Delta-E= -0.000000000482 Rises=F Damp=F + DIIS: error= 3.03D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.290963064090 IErMin=10 ErrMin= 3.03D-07 + ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-11 BMatP= 1.62D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff-Com: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Coeff: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.12D-08 MaxDP=2.64D-06 DE=-4.82D-10 OVMax= 4.97D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.08D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.45D+00 1.46D+00 1.15D+00 + E= -210.290963064165 Delta-E= -0.000000000075 Rises=F Damp=F + DIIS: error= 8.72D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.290963064165 IErMin=11 ErrMin= 8.72D-08 + ErrMax= 8.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 4.94D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff-Com: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Coeff: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.39D-08 MaxDP=2.81D-07 DE=-7.53D-11 OVMax= 1.56D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.56D-09 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.46D+00 1.51D+00 1.32D+00 + CP: 1.22D+00 + E= -210.290963064169 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 1.69D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.290963064169 IErMin=12 ErrMin= 1.69D-08 + ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-14 BMatP= 2.27D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff-Com: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Coeff: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.93D-09 MaxDP=1.09D-07 DE=-4.09D-12 OVMax= 3.55D-07 + + SCF Done: E(RwB97XD) = -210.290963064 A.U. after 12 cycles + NFock= 12 Conv=0.39D-08 -V/T= 2.0056 + KE= 2.091116347699D+02 PE=-7.489610870406D+02 EE= 2.008816850767D+02 + Leave Link 502 at Fri Aug 9 00:22:04 2024, MaxMem= 939524096 cpu: 558.3 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.21626799D+02 + + Leave Link 801 at Fri Aug 9 00:22:05 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:22:05 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:22:05 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:22:05 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:22:05 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:22:05 2024, MaxMem= 939524096 cpu: 1.5 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:22:05 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:22:28 2024, MaxMem= 939524096 cpu: 232.8 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.88725730D-01 4.22293822D-01-3.68722717D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003889017 0.019792721 -0.003827340 + 2 1 -0.000864263 0.001790223 -0.002118604 + 3 1 -0.002372158 0.002297021 0.002397282 + 4 7 0.003489889 -0.013174211 -0.000831485 + 5 1 -0.005430028 -0.010598058 0.008736120 + 6 1 0.001651456 -0.005374112 -0.004969876 + 7 6 0.012059647 -0.042647273 -0.004135911 + 8 1 0.001994945 -0.001335382 0.001670917 + 9 1 0.001847854 -0.001038356 -0.001621014 + 10 8 0.002640634 0.039434561 0.004349984 + 11 1 -0.011128959 0.010852866 0.000349928 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.042647273 RMS 0.011968677 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:22:28 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0013854039 + Magnitude of corrector gradient = 0.0203408244 + Magnitude of analytic gradient = 0.0687548175 + Magnitude of difference = 0.0869979910 + Angle between gradients (degrees)= 150.2200 + Pt 51 Step number 8 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000405759 + Cycle 3 NS= 96 Truncation Error = 0.000001115 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000244959 at pt 1 + Maximum DWI gradient std dev = 1.565909531 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.290963 + Corrected End Point Energy = -210.292194 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.031426 + New End-Start Dist. = 0.075768 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:22:28 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.365084 -0.539205 0.036126 + 2 1 0 1.615006 -0.995753 0.993607 + 3 1 0 1.826085 -0.984885 -0.845676 + 4 7 0 1.168042 0.820104 0.069076 + 5 1 0 1.335058 1.272590 -0.837787 + 6 1 0 -0.044297 1.030879 0.230612 + 7 6 0 -1.338563 0.532385 0.035375 + 8 1 0 -1.692849 1.050300 -0.860376 + 9 1 0 -1.767308 0.859718 0.988246 + 10 8 0 -1.127302 -0.790504 -0.088030 + 11 1 0 0.074420 -1.000578 -0.082654 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.089801 0.000000 + 3 H 1.090287 1.851386 0.000000 + 4 N 1.373911 2.086113 2.127857 0.000000 + 5 H 2.011772 2.928780 2.310274 1.027151 0.000000 + 6 H 2.118808 2.728128 2.952970 1.241083 1.761397 + 7 C 2.908267 3.460777 3.618474 2.523289 2.908361 + 8 H 3.561067 4.308768 4.065106 3.016881 3.036139 + 9 H 3.560254 3.857830 4.436024 3.076155 3.623470 + 10 O 2.508098 2.955049 3.055210 2.808442 3.298744 + 11 H 1.375786 1.879299 1.910701 2.129299 2.706793 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.400620 0.000000 + 8 H 1.976956 1.093674 0.000000 + 9 H 1.889993 1.094958 1.859911 0.000000 + 10 O 2.142864 1.345324 2.074830 2.071524 0.000000 + 11 H 2.058894 2.088164 2.816769 2.828338 1.219957 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.3518077 4.9573090 3.8573441 + Leave Link 202 at Fri Aug 9 00:22:28 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.8930518523 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690691 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.8892827832 Hartrees. + Leave Link 301 at Fri Aug 9 00:22:28 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:22:29 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:22:29 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= 0.001413 0.000167 0.000074 + Rot= 1.000000 0.000022 -0.000027 0.000033 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.397110365710 + Leave Link 401 at Fri Aug 9 00:22:31 2024, MaxMem= 939524096 cpu: 16.7 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.291326491011 + DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.291326491011 IErMin= 1 ErrMin= 1.09D-03 + ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-04 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.26D-03 OVMax= 1.54D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.291842764349 Delta-E= -0.000516273338 Rises=F Damp=F + DIIS: error= 5.55D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.291842764349 IErMin= 2 ErrMin= 5.55D-04 + ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-05 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 + Coeff-Com: 0.185D+00 0.815D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.184D+00 0.816D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.47D-05 MaxDP=2.31D-03 DE=-5.16D-04 OVMax= 4.69D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.46D-05 CP: 1.00D+00 1.02D+00 + E= -210.291904811651 Delta-E= -0.000062047302 Rises=F Damp=F + DIIS: error= 4.39D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.291904811651 IErMin= 3 ErrMin= 4.39D-04 + ErrMax= 4.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-05 BMatP= 9.82D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 + Coeff-Com: -0.647D-01 0.456D+00 0.608D+00 + Coeff-En: 0.000D+00 0.245D+00 0.755D+00 + Coeff: -0.645D-01 0.455D+00 0.609D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.34D-05 MaxDP=9.15D-04 DE=-6.20D-05 OVMax= 4.27D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.14D-05 CP: 1.00D+00 1.09D+00 8.80D-01 + E= -210.291974061329 Delta-E= -0.000069249678 Rises=F Damp=F + DIIS: error= 1.69D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.291974061329 IErMin= 4 ErrMin= 1.69D-04 + ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-06 BMatP= 6.29D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 + Coeff-Com: -0.247D-01 0.809D-02 0.185D+00 0.831D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.808D-02 0.185D+00 0.832D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=5.18D-04 DE=-6.92D-05 OVMax= 2.01D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.20D-06 CP: 1.00D+00 1.11D+00 1.01D+00 1.28D+00 + E= -210.291980421342 Delta-E= -0.000006360012 Rises=F Damp=F + DIIS: error= 9.31D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.291980421342 IErMin= 5 ErrMin= 9.31D-05 + ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 4.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Coeff: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=6.64D-06 MaxDP=2.98D-04 DE=-6.36D-06 OVMax= 6.51D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.08D-06 CP: 1.00D+00 1.11D+00 1.09D+00 1.49D+00 1.01D+00 + E= -210.291982986197 Delta-E= -0.000002564855 Rises=F Damp=F + DIIS: error= 1.40D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.291982986197 IErMin= 6 ErrMin= 1.40D-05 + ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-08 BMatP= 1.92D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Coeff: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.98D-06 MaxDP=1.97D-04 DE=-2.56D-06 OVMax= 6.19D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.86D-07 CP: 1.00D+00 1.11D+00 1.13D+00 1.62D+00 1.23D+00 + CP: 1.39D+00 + E= -210.291983312350 Delta-E= -0.000000326153 Rises=F Damp=F + DIIS: error= 5.14D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.291983312350 IErMin= 7 ErrMin= 5.14D-06 + ErrMax= 5.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-09 BMatP= 7.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.674D-01 + Coeff-Com: 0.102D+01 + Coeff: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.674D-01 + Coeff: 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.75D-07 MaxDP=5.83D-05 DE=-3.26D-07 OVMax= 1.37D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.00D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.29D+00 + CP: 1.57D+00 1.24D+00 + E= -210.291983336476 Delta-E= -0.000000024127 Rises=F Damp=F + DIIS: error= 2.19D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.291983336476 IErMin= 8 ErrMin= 2.19D-06 + ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 7.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff-Com: 0.354D+00 0.803D+00 + Coeff: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff: 0.354D+00 0.803D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.24D-07 MaxDP=2.04D-05 DE=-2.41D-08 OVMax= 4.64D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.32D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.20D+00 + E= -210.291983340409 Delta-E= -0.000000003933 Rises=F Damp=F + DIIS: error= 8.51D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.291983340409 IErMin= 9 ErrMin= 8.51D-07 + ErrMax= 8.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 1.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff-Com: -0.550D-01 0.212D+00 0.876D+00 + Coeff: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff: -0.550D-01 0.212D+00 0.876D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.47D-08 MaxDP=2.70D-06 DE=-3.93D-09 OVMax= 1.69D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.38D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.36D+00 1.24D+00 + E= -210.291983340905 Delta-E= -0.000000000496 Rises=F Damp=F + DIIS: error= 3.25D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.291983340905 IErMin=10 ErrMin= 3.25D-07 + ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 1.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff-Com: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Coeff: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.64D-08 MaxDP=3.00D-06 DE=-4.96D-10 OVMax= 5.90D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.21D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.42D+00 1.43D+00 1.42D+00 1.18D+00 + E= -210.291983340996 Delta-E= -0.000000000090 Rises=F Damp=F + DIIS: error= 8.15D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.291983340996 IErMin=11 ErrMin= 8.15D-08 + ErrMax= 8.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 4.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff-Com: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Coeff: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.34D-08 MaxDP=2.74D-07 DE=-9.05D-11 OVMax= 1.52D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.49D-09 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.44D+00 1.47D+00 1.34D+00 + CP: 1.24D+00 + E= -210.291983341003 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 1.60D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.291983341003 IErMin=12 ErrMin= 1.60D-08 + ErrMax= 1.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-14 BMatP= 1.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff-Com: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Coeff: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.79D-09 MaxDP=1.08D-07 DE=-7.16D-12 OVMax= 3.59D-07 + + SCF Done: E(RwB97XD) = -210.291983341 A.U. after 12 cycles + NFock= 12 Conv=0.38D-08 -V/T= 2.0055 + KE= 2.091443925231D+02 PE=-7.493985462297D+02 EE= 2.010728875824D+02 + Leave Link 502 at Fri Aug 9 00:23:27 2024, MaxMem= 939524096 cpu: 542.6 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.23156489D+02 + + Leave Link 801 at Fri Aug 9 00:23:27 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:23:27 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:23:27 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:23:27 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:23:27 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:23:27 2024, MaxMem= 939524096 cpu: 1.4 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:23:27 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:23:51 2024, MaxMem= 939524096 cpu: 231.9 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.37811368D-01 4.45726533D-01-3.68013568D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.007900949 0.013243318 -0.003258179 + 2 1 0.000201566 0.001665880 -0.001744042 + 3 1 -0.001282169 0.002278831 0.001873310 + 4 7 -0.000600539 -0.008942614 0.001123171 + 5 1 -0.004326362 -0.008371706 0.005979359 + 6 1 0.005971065 -0.004458585 -0.003961749 + 7 6 0.007480933 -0.045176643 -0.005082223 + 8 1 0.002658565 -0.000827249 0.001230677 + 9 1 0.002878236 -0.000466036 -0.001082586 + 10 8 -0.000652078 0.041749952 0.004476470 + 11 1 -0.004428268 0.009304852 0.000445791 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.045176643 RMS 0.011746798 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:23:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0002102231 + Magnitude of corrector gradient = 0.0196056469 + Magnitude of analytic gradient = 0.0674802185 + Magnitude of difference = 0.0583048447 + Angle between gradients (degrees)= 54.4475 + Pt 51 Step number 9 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000365387 + Cycle 3 NS= 96 Truncation Error = 0.000001293 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000596450 at pt -1 + Maximum DWI gradient std dev = 1.764890991 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.291983 + Corrected End Point Energy = -210.292348 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.075768 + New End-Start Dist. = 0.031427 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:23:51 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.366919 -0.538644 0.036363 + 2 1 0 1.611302 -0.997744 0.994896 + 3 1 0 1.824286 -0.987921 -0.847302 + 4 7 0 1.169023 0.819664 0.068832 + 5 1 0 1.337484 1.277550 -0.840574 + 6 1 0 -0.066382 1.033833 0.232670 + 7 6 0 -1.338125 0.537427 0.036104 + 8 1 0 -1.697981 1.049717 -0.860831 + 9 1 0 -1.773628 0.858515 0.988054 + 10 8 0 -1.126629 -0.793948 -0.088379 + 11 1 0 0.059692 -1.007627 -0.083507 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.090542 0.000000 + 3 H 1.091741 1.854495 0.000000 + 4 N 1.373032 2.087146 2.129797 0.000000 + 5 H 2.017039 2.936135 2.317193 1.032017 0.000000 + 6 H 2.136719 2.742794 2.971271 1.264490 1.783841 + 7 C 2.911218 3.460513 3.620488 2.523196 2.911225 + 8 H 3.566715 4.311284 4.069216 3.022732 3.044070 + 9 H 3.566624 3.860505 4.441041 3.083128 3.632973 + 10 O 2.509685 2.951488 3.053111 2.810422 3.305866 + 11 H 1.393972 1.889588 1.922905 2.143085 2.725424 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.379271 0.000000 + 8 H 1.964208 1.093815 0.000000 + 9 H 1.875109 1.094975 1.860285 0.000000 + 10 O 2.137283 1.353804 2.078997 2.075560 0.000000 + 11 H 2.069643 2.086957 2.815371 2.826976 1.205420 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.2841769 4.9529301 3.8498019 + Leave Link 202 at Fri Aug 9 00:23:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.6805728917 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690290 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.6768038627 Hartrees. + Leave Link 301 at Fri Aug 9 00:23:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:23:51 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:23:51 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001413 -0.000167 -0.000074 + Rot= 1.000000 -0.000022 0.000027 -0.000033 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.398176968581 + Leave Link 401 at Fri Aug 9 00:23:53 2024, MaxMem= 939524096 cpu: 16.8 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.290308012145 + DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.290308012145 IErMin= 1 ErrMin= 1.07D-03 + ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.21D-03 OVMax= 1.51D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.290824123156 Delta-E= -0.000516111011 Rises=F Damp=F + DIIS: error= 5.45D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.290824123156 IErMin= 2 ErrMin= 5.45D-04 + ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-05 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 + Coeff-Com: 0.178D+00 0.822D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.177D+00 0.823D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.45D-05 MaxDP=2.28D-03 DE=-5.16D-04 OVMax= 4.66D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.44D-05 CP: 1.00D+00 1.02D+00 + E= -210.290885304570 Delta-E= -0.000061181414 Rises=F Damp=F + DIIS: error= 3.88D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.290885304570 IErMin= 3 ErrMin= 3.88D-04 + ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-05 BMatP= 9.51D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 + Coeff-Com: -0.648D-01 0.459D+00 0.606D+00 + Coeff-En: 0.000D+00 0.240D+00 0.760D+00 + Coeff: -0.645D-01 0.458D+00 0.606D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.32D-05 MaxDP=9.09D-04 DE=-6.12D-05 OVMax= 4.21D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.13D-05 CP: 1.00D+00 1.09D+00 8.83D-01 + E= -210.290953680450 Delta-E= -0.000068375880 Rises=F Damp=F + DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.290953680450 IErMin= 4 ErrMin= 1.59D-04 + ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-06 BMatP= 6.18D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 + Coeff-Com: -0.248D-01 0.834D-02 0.186D+00 0.830D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.833D-02 0.186D+00 0.830D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=4.89D-04 DE=-6.84D-05 OVMax= 2.03D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.17D-06 CP: 1.00D+00 1.11D+00 1.02D+00 1.27D+00 + E= -210.290960120057 Delta-E= -0.000006439607 Rises=F Damp=F + DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.290960120057 IErMin= 5 ErrMin= 1.05D-04 + ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 4.21D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 + Coeff-Com: -0.184D-02-0.111D+00-0.158D-01 0.503D+00 0.626D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.184D-02-0.111D+00-0.158D-01 0.502D+00 0.626D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=6.67D-06 MaxDP=2.90D-04 DE=-6.44D-06 OVMax= 6.68D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.06D-06 CP: 1.00D+00 1.11D+00 1.10D+00 1.49D+00 1.01D+00 + E= -210.290962702906 Delta-E= -0.000002582849 Rises=F Damp=F + DIIS: error= 1.43D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.290962702906 IErMin= 6 ErrMin= 1.43D-05 + ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 1.90D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Coeff: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.97D-06 MaxDP=1.87D-04 DE=-2.58D-06 OVMax= 6.27D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.79D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.62D+00 1.23D+00 + CP: 1.40D+00 + E= -210.290963033860 Delta-E= -0.000000330954 Rises=F Damp=F + DIIS: error= 5.01D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.290963033860 IErMin= 7 ErrMin= 5.01D-06 + ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 7.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff-Com: 0.105D+01 + Coeff: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff: 0.105D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=6.09D-05 DE=-3.31D-07 OVMax= 1.42D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.06D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.29D+00 + CP: 1.58D+00 1.25D+00 + E= -210.290963059305 Delta-E= -0.000000025445 Rises=F Damp=F + DIIS: error= 2.04D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.290963059305 IErMin= 8 ErrMin= 2.04D-06 + ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 7.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff-Com: 0.323D+00 0.832D+00 + Coeff: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff: 0.323D+00 0.832D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.06D-07 MaxDP=1.77D-05 DE=-2.54D-08 OVMax= 4.69D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.28D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.21D+00 + E= -210.290963063048 Delta-E= -0.000000003743 Rises=F Damp=F + DIIS: error= 8.05D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.290963063048 IErMin= 9 ErrMin= 8.05D-07 + ErrMax= 8.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff-Com: -0.846D-01 0.169D+00 0.937D+00 + Coeff: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff: -0.846D-01 0.169D+00 0.937D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=9.85D-08 MaxDP=2.70D-06 DE=-3.74D-09 OVMax= 1.74D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.20D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.38D+00 1.29D+00 + E= -210.290963063523 Delta-E= -0.000000000474 Rises=F Damp=F + DIIS: error= 3.03D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.290963063523 IErMin=10 ErrMin= 3.03D-07 + ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-11 BMatP= 1.62D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff-Com: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Coeff: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.12D-08 MaxDP=2.64D-06 DE=-4.74D-10 OVMax= 4.97D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.08D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.45D+00 1.46D+00 1.15D+00 + E= -210.290963063606 Delta-E= -0.000000000084 Rises=F Damp=F + DIIS: error= 8.72D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.290963063606 IErMin=11 ErrMin= 8.72D-08 + ErrMax= 8.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 4.94D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff-Com: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Coeff: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.39D-08 MaxDP=2.81D-07 DE=-8.39D-11 OVMax= 1.56D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.56D-09 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.46D+00 1.51D+00 1.32D+00 + CP: 1.22D+00 + E= -210.290963063612 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.69D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.290963063612 IErMin=12 ErrMin= 1.69D-08 + ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-14 BMatP= 2.27D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff-Com: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Coeff: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.93D-09 MaxDP=1.09D-07 DE=-5.51D-12 OVMax= 3.55D-07 + + SCF Done: E(RwB97XD) = -210.290963064 A.U. after 12 cycles + NFock= 12 Conv=0.39D-08 -V/T= 2.0056 + KE= 2.091116347561D+02 PE=-7.489610864935D+02 EE= 2.008816848111D+02 + Leave Link 502 at Fri Aug 9 00:24:52 2024, MaxMem= 939524096 cpu: 569.1 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.21626800D+02 + + Leave Link 801 at Fri Aug 9 00:24:52 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:24:52 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:24:52 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:24:52 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:24:52 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:24:52 2024, MaxMem= 939524096 cpu: 1.4 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:24:52 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:25:15 2024, MaxMem= 939524096 cpu: 226.6 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.88725725D-01 4.22293846D-01-3.68722713D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003889017 0.019792722 -0.003827339 + 2 1 -0.000864264 0.001790223 -0.002118604 + 3 1 -0.002372158 0.002297021 0.002397281 + 4 7 0.003489887 -0.013174212 -0.000831482 + 5 1 -0.005430028 -0.010598057 0.008736117 + 6 1 0.001651456 -0.005374112 -0.004969876 + 7 6 0.012059646 -0.042647278 -0.004135913 + 8 1 0.001994945 -0.001335382 0.001670917 + 9 1 0.001847856 -0.001038356 -0.001621013 + 10 8 0.002640633 0.039434568 0.004349985 + 11 1 -0.011128956 0.010852864 0.000349927 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.042647278 RMS 0.011968678 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:25:15 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0013854047 + Magnitude of corrector gradient = 0.0203408430 + Magnitude of analytic gradient = 0.0687548234 + Magnitude of difference = 0.0869980178 + Angle between gradients (degrees)= 150.2200 + Pt 51 Step number 10 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000405759 + Cycle 3 NS= 96 Truncation Error = 0.000001115 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000244959 at pt 1 + Maximum DWI gradient std dev = 1.565909813 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.290963 + Corrected End Point Energy = -210.292194 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.031427 + New End-Start Dist. = 0.075768 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:25:15 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.365084 -0.539205 0.036126 + 2 1 0 1.615005 -0.995753 0.993607 + 3 1 0 1.826085 -0.984885 -0.845676 + 4 7 0 1.168042 0.820104 0.069076 + 5 1 0 1.335058 1.272590 -0.837787 + 6 1 0 -0.044297 1.030879 0.230612 + 7 6 0 -1.338563 0.532385 0.035375 + 8 1 0 -1.692849 1.050300 -0.860376 + 9 1 0 -1.767308 0.859718 0.988246 + 10 8 0 -1.127302 -0.790504 -0.088030 + 11 1 0 0.074420 -1.000578 -0.082654 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.089801 0.000000 + 3 H 1.090287 1.851386 0.000000 + 4 N 1.373911 2.086113 2.127857 0.000000 + 5 H 2.011772 2.928780 2.310274 1.027151 0.000000 + 6 H 2.118808 2.728128 2.952970 1.241083 1.761397 + 7 C 2.908267 3.460777 3.618474 2.523289 2.908361 + 8 H 3.561067 4.308768 4.065106 3.016881 3.036139 + 9 H 3.560254 3.857830 4.436024 3.076155 3.623470 + 10 O 2.508098 2.955049 3.055210 2.808442 3.298744 + 11 H 1.375786 1.879299 1.910701 2.129299 2.706793 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.400620 0.000000 + 8 H 1.976956 1.093674 0.000000 + 9 H 1.889993 1.094958 1.859911 0.000000 + 10 O 2.142864 1.345324 2.074830 2.071524 0.000000 + 11 H 2.058895 2.088164 2.816769 2.828338 1.219957 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.3518077 4.9573090 3.8573441 + Leave Link 202 at Fri Aug 9 00:25:15 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.8930519382 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690691 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.8892828691 Hartrees. + Leave Link 301 at Fri Aug 9 00:25:15 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:25:16 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:25:16 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= 0.001413 0.000167 0.000074 + Rot= 1.000000 0.000022 -0.000027 0.000033 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.397110365509 + Leave Link 401 at Fri Aug 9 00:25:18 2024, MaxMem= 939524096 cpu: 16.0 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.291326491627 + DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.291326491627 IErMin= 1 ErrMin= 1.09D-03 + ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-04 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.26D-03 OVMax= 1.54D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.291842764555 Delta-E= -0.000516272929 Rises=F Damp=F + DIIS: error= 5.55D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.291842764555 IErMin= 2 ErrMin= 5.55D-04 + ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-05 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 + Coeff-Com: 0.185D+00 0.815D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.184D+00 0.816D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.47D-05 MaxDP=2.31D-03 DE=-5.16D-04 OVMax= 4.69D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.46D-05 CP: 1.00D+00 1.02D+00 + E= -210.291904811805 Delta-E= -0.000062047250 Rises=F Damp=F + DIIS: error= 4.39D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.291904811805 IErMin= 3 ErrMin= 4.39D-04 + ErrMax= 4.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-05 BMatP= 9.82D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 + Coeff-Com: -0.647D-01 0.456D+00 0.608D+00 + Coeff-En: 0.000D+00 0.245D+00 0.755D+00 + Coeff: -0.645D-01 0.455D+00 0.609D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.34D-05 MaxDP=9.15D-04 DE=-6.20D-05 OVMax= 4.27D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.14D-05 CP: 1.00D+00 1.09D+00 8.80D-01 + E= -210.291974061437 Delta-E= -0.000069249632 Rises=F Damp=F + DIIS: error= 1.69D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.291974061437 IErMin= 4 ErrMin= 1.69D-04 + ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-06 BMatP= 6.29D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 + Coeff-Com: -0.247D-01 0.809D-02 0.185D+00 0.831D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.808D-02 0.185D+00 0.832D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=5.18D-04 DE=-6.92D-05 OVMax= 2.01D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.20D-06 CP: 1.00D+00 1.11D+00 1.01D+00 1.28D+00 + E= -210.291980421443 Delta-E= -0.000006360006 Rises=F Damp=F + DIIS: error= 9.31D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.291980421443 IErMin= 5 ErrMin= 9.31D-05 + ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 4.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Coeff: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=6.64D-06 MaxDP=2.98D-04 DE=-6.36D-06 OVMax= 6.51D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.08D-06 CP: 1.00D+00 1.11D+00 1.09D+00 1.49D+00 1.01D+00 + E= -210.291982986291 Delta-E= -0.000002564849 Rises=F Damp=F + DIIS: error= 1.40D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.291982986291 IErMin= 6 ErrMin= 1.40D-05 + ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-08 BMatP= 1.92D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Coeff: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.98D-06 MaxDP=1.97D-04 DE=-2.56D-06 OVMax= 6.19D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.86D-07 CP: 1.00D+00 1.11D+00 1.13D+00 1.62D+00 1.23D+00 + CP: 1.39D+00 + E= -210.291983312454 Delta-E= -0.000000326163 Rises=F Damp=F + DIIS: error= 5.14D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.291983312454 IErMin= 7 ErrMin= 5.14D-06 + ErrMax= 5.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-09 BMatP= 7.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.674D-01 + Coeff-Com: 0.102D+01 + Coeff: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.674D-01 + Coeff: 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.75D-07 MaxDP=5.83D-05 DE=-3.26D-07 OVMax= 1.37D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.00D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.29D+00 + CP: 1.57D+00 1.24D+00 + E= -210.291983336577 Delta-E= -0.000000024123 Rises=F Damp=F + DIIS: error= 2.19D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.291983336577 IErMin= 8 ErrMin= 2.19D-06 + ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 7.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff-Com: 0.354D+00 0.803D+00 + Coeff: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff: 0.354D+00 0.803D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.24D-07 MaxDP=2.04D-05 DE=-2.41D-08 OVMax= 4.64D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.32D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.20D+00 + E= -210.291983340502 Delta-E= -0.000000003925 Rises=F Damp=F + DIIS: error= 8.51D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.291983340502 IErMin= 9 ErrMin= 8.51D-07 + ErrMax= 8.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 1.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff-Com: -0.550D-01 0.212D+00 0.876D+00 + Coeff: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff: -0.550D-01 0.212D+00 0.876D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.47D-08 MaxDP=2.70D-06 DE=-3.93D-09 OVMax= 1.69D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.38D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.36D+00 1.24D+00 + E= -210.291983341009 Delta-E= -0.000000000507 Rises=F Damp=F + DIIS: error= 3.25D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.291983341009 IErMin=10 ErrMin= 3.25D-07 + ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 1.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff-Com: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Coeff: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.64D-08 MaxDP=3.00D-06 DE=-5.07D-10 OVMax= 5.90D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.21D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.42D+00 1.43D+00 1.42D+00 1.18D+00 + E= -210.291983341104 Delta-E= -0.000000000095 Rises=F Damp=F + DIIS: error= 8.15D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.291983341104 IErMin=11 ErrMin= 8.15D-08 + ErrMax= 8.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 4.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff-Com: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Coeff: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.34D-08 MaxDP=2.74D-07 DE=-9.50D-11 OVMax= 1.52D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.49D-09 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.44D+00 1.47D+00 1.34D+00 + CP: 1.24D+00 + E= -210.291983341105 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.60D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.291983341105 IErMin=12 ErrMin= 1.60D-08 + ErrMax= 1.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-14 BMatP= 1.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff-Com: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Coeff: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.79D-09 MaxDP=1.08D-07 DE=-7.96D-13 OVMax= 3.59D-07 + + SCF Done: E(RwB97XD) = -210.291983341 A.U. after 12 cycles + NFock= 12 Conv=0.38D-08 -V/T= 2.0055 + KE= 2.091443925271D+02 PE=-7.493985464057D+02 EE= 2.010728876685D+02 + Leave Link 502 at Fri Aug 9 00:26:17 2024, MaxMem= 939524096 cpu: 575.8 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.23156489D+02 + + Leave Link 801 at Fri Aug 9 00:26:17 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:26:17 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:26:17 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:26:17 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:26:17 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:26:18 2024, MaxMem= 939524096 cpu: 1.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:26:18 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:26:40 2024, MaxMem= 939524096 cpu: 221.8 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.37811367D-01 4.45726528D-01-3.68013570D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.007900949 0.013243317 -0.003258179 + 2 1 0.000201567 0.001665880 -0.001744042 + 3 1 -0.001282169 0.002278831 0.001873310 + 4 7 -0.000600539 -0.008942613 0.001123171 + 5 1 -0.004326362 -0.008371706 0.005979360 + 6 1 0.005971065 -0.004458585 -0.003961749 + 7 6 0.007480933 -0.045176643 -0.005082222 + 8 1 0.002658565 -0.000827248 0.001230677 + 9 1 0.002878236 -0.000466036 -0.001082586 + 10 8 -0.000652078 0.041749950 0.004476470 + 11 1 -0.004428269 0.009304853 0.000445791 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.045176643 RMS 0.011746798 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:26:40 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0002102230 + Magnitude of corrector gradient = 0.0196056474 + Magnitude of analytic gradient = 0.0674802172 + Magnitude of difference = 0.0583048394 + Angle between gradients (degrees)= 54.4475 + Pt 51 Step number 11 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000365387 + Cycle 3 NS= 96 Truncation Error = 0.000001293 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000596450 at pt -1 + Maximum DWI gradient std dev = 1.764890986 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.291983 + Corrected End Point Energy = -210.292348 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.075768 + New End-Start Dist. = 0.031427 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:26:40 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.366919 -0.538644 0.036363 + 2 1 0 1.611302 -0.997744 0.994896 + 3 1 0 1.824286 -0.987921 -0.847302 + 4 7 0 1.169023 0.819664 0.068832 + 5 1 0 1.337484 1.277550 -0.840574 + 6 1 0 -0.066382 1.033833 0.232670 + 7 6 0 -1.338125 0.537427 0.036104 + 8 1 0 -1.697981 1.049717 -0.860831 + 9 1 0 -1.773628 0.858515 0.988054 + 10 8 0 -1.126629 -0.793948 -0.088379 + 11 1 0 0.059692 -1.007627 -0.083507 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.090542 0.000000 + 3 H 1.091741 1.854495 0.000000 + 4 N 1.373032 2.087146 2.129797 0.000000 + 5 H 2.017039 2.936135 2.317193 1.032017 0.000000 + 6 H 2.136719 2.742794 2.971271 1.264490 1.783841 + 7 C 2.911218 3.460513 3.620488 2.523196 2.911225 + 8 H 3.566715 4.311284 4.069216 3.022732 3.044070 + 9 H 3.566624 3.860505 4.441041 3.083128 3.632973 + 10 O 2.509685 2.951488 3.053111 2.810422 3.305866 + 11 H 1.393972 1.889588 1.922905 2.143085 2.725424 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.379271 0.000000 + 8 H 1.964208 1.093815 0.000000 + 9 H 1.875109 1.094975 1.860285 0.000000 + 10 O 2.137283 1.353804 2.078997 2.075560 0.000000 + 11 H 2.069643 2.086957 2.815371 2.826976 1.205420 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.2841769 4.9529301 3.8498019 + Leave Link 202 at Fri Aug 9 00:26:40 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.6805728751 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690290 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.6768038460 Hartrees. + Leave Link 301 at Fri Aug 9 00:26:40 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:26:40 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:26:40 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001413 -0.000167 -0.000074 + Rot= 1.000000 -0.000022 0.000027 -0.000033 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.398176968616 + Leave Link 401 at Fri Aug 9 00:26:42 2024, MaxMem= 939524096 cpu: 16.3 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.290308012211 + DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.290308012211 IErMin= 1 ErrMin= 1.07D-03 + ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.21D-03 OVMax= 1.51D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.290824123151 Delta-E= -0.000516110939 Rises=F Damp=F + DIIS: error= 5.45D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.290824123151 IErMin= 2 ErrMin= 5.45D-04 + ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-05 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 + Coeff-Com: 0.178D+00 0.822D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.177D+00 0.823D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.45D-05 MaxDP=2.28D-03 DE=-5.16D-04 OVMax= 4.66D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.44D-05 CP: 1.00D+00 1.02D+00 + E= -210.290885304557 Delta-E= -0.000061181406 Rises=F Damp=F + DIIS: error= 3.88D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.290885304557 IErMin= 3 ErrMin= 3.88D-04 + ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-05 BMatP= 9.51D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 + Coeff-Com: -0.648D-01 0.459D+00 0.606D+00 + Coeff-En: 0.000D+00 0.240D+00 0.760D+00 + Coeff: -0.645D-01 0.458D+00 0.606D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.32D-05 MaxDP=9.09D-04 DE=-6.12D-05 OVMax= 4.21D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.13D-05 CP: 1.00D+00 1.09D+00 8.83D-01 + E= -210.290953680436 Delta-E= -0.000068375879 Rises=F Damp=F + DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.290953680436 IErMin= 4 ErrMin= 1.59D-04 + ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-06 BMatP= 6.18D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 + Coeff-Com: -0.248D-01 0.834D-02 0.186D+00 0.830D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.833D-02 0.186D+00 0.830D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=4.89D-04 DE=-6.84D-05 OVMax= 2.03D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.17D-06 CP: 1.00D+00 1.11D+00 1.02D+00 1.27D+00 + E= -210.290960120042 Delta-E= -0.000006439606 Rises=F Damp=F + DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.290960120042 IErMin= 5 ErrMin= 1.05D-04 + ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 4.21D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 + Coeff-Com: -0.184D-02-0.111D+00-0.158D-01 0.503D+00 0.626D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.184D-02-0.111D+00-0.158D-01 0.502D+00 0.626D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=6.67D-06 MaxDP=2.90D-04 DE=-6.44D-06 OVMax= 6.68D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.06D-06 CP: 1.00D+00 1.11D+00 1.10D+00 1.49D+00 1.01D+00 + E= -210.290962702893 Delta-E= -0.000002582851 Rises=F Damp=F + DIIS: error= 1.43D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.290962702893 IErMin= 6 ErrMin= 1.43D-05 + ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 1.90D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Coeff: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.97D-06 MaxDP=1.87D-04 DE=-2.58D-06 OVMax= 6.27D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.79D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.62D+00 1.23D+00 + CP: 1.40D+00 + E= -210.290963033840 Delta-E= -0.000000330947 Rises=F Damp=F + DIIS: error= 5.01D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.290963033840 IErMin= 7 ErrMin= 5.01D-06 + ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 7.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff-Com: 0.105D+01 + Coeff: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff: 0.105D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=6.09D-05 DE=-3.31D-07 OVMax= 1.42D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.06D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.29D+00 + CP: 1.58D+00 1.25D+00 + E= -210.290963059289 Delta-E= -0.000000025449 Rises=F Damp=F + DIIS: error= 2.04D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.290963059289 IErMin= 8 ErrMin= 2.04D-06 + ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 7.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff-Com: 0.323D+00 0.832D+00 + Coeff: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff: 0.323D+00 0.832D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.06D-07 MaxDP=1.77D-05 DE=-2.54D-08 OVMax= 4.69D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.28D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.21D+00 + E= -210.290963063038 Delta-E= -0.000000003748 Rises=F Damp=F + DIIS: error= 8.05D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.290963063038 IErMin= 9 ErrMin= 8.05D-07 + ErrMax= 8.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff-Com: -0.846D-01 0.169D+00 0.937D+00 + Coeff: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff: -0.846D-01 0.169D+00 0.937D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=9.85D-08 MaxDP=2.70D-06 DE=-3.75D-09 OVMax= 1.74D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.20D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.38D+00 1.29D+00 + E= -210.290963063516 Delta-E= -0.000000000479 Rises=F Damp=F + DIIS: error= 3.03D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.290963063516 IErMin=10 ErrMin= 3.03D-07 + ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-11 BMatP= 1.62D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff-Com: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Coeff: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.12D-08 MaxDP=2.64D-06 DE=-4.79D-10 OVMax= 4.97D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.08D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.45D+00 1.46D+00 1.15D+00 + E= -210.290963063595 Delta-E= -0.000000000079 Rises=F Damp=F + DIIS: error= 8.72D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.290963063595 IErMin=11 ErrMin= 8.72D-08 + ErrMax= 8.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 4.94D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff-Com: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Coeff: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.39D-08 MaxDP=2.81D-07 DE=-7.88D-11 OVMax= 1.56D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.56D-09 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.46D+00 1.51D+00 1.32D+00 + CP: 1.22D+00 + E= -210.290963063597 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.69D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.290963063597 IErMin=12 ErrMin= 1.69D-08 + ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-14 BMatP= 2.27D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff-Com: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Coeff: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.93D-09 MaxDP=1.09D-07 DE=-2.27D-12 OVMax= 3.55D-07 + + SCF Done: E(RwB97XD) = -210.290963064 A.U. after 12 cycles + NFock= 12 Conv=0.39D-08 -V/T= 2.0056 + KE= 2.091116347554D+02 PE=-7.489610864594D+02 EE= 2.008816847943D+02 + Leave Link 502 at Fri Aug 9 00:27:43 2024, MaxMem= 939524096 cpu: 586.9 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.21626800D+02 + + Leave Link 801 at Fri Aug 9 00:27:43 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:27:43 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:27:44 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:27:44 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:27:44 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:27:44 2024, MaxMem= 939524096 cpu: 1.6 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:27:44 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:28:07 2024, MaxMem= 939524096 cpu: 225.7 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.88725725D-01 4.22293847D-01-3.68722712D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003889017 0.019792722 -0.003827339 + 2 1 -0.000864264 0.001790223 -0.002118604 + 3 1 -0.002372158 0.002297021 0.002397281 + 4 7 0.003489887 -0.013174212 -0.000831482 + 5 1 -0.005430028 -0.010598057 0.008736117 + 6 1 0.001651456 -0.005374112 -0.004969876 + 7 6 0.012059646 -0.042647278 -0.004135913 + 8 1 0.001994945 -0.001335382 0.001670917 + 9 1 0.001847856 -0.001038356 -0.001621013 + 10 8 0.002640633 0.039434569 0.004349985 + 11 1 -0.011128956 0.010852863 0.000349927 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.042647278 RMS 0.011968679 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:28:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0013854048 + Magnitude of corrector gradient = 0.0203408436 + Magnitude of analytic gradient = 0.0687548236 + Magnitude of difference = 0.0869980187 + Angle between gradients (degrees)= 150.2200 + Pt 51 Step number 12 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000405759 + Cycle 3 NS= 96 Truncation Error = 0.000001115 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000244959 at pt 1 + Maximum DWI gradient std dev = 1.565909821 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.290963 + Corrected End Point Energy = -210.292194 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.031427 + New End-Start Dist. = 0.075768 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:28:07 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.365084 -0.539205 0.036126 + 2 1 0 1.615005 -0.995753 0.993607 + 3 1 0 1.826085 -0.984885 -0.845676 + 4 7 0 1.168042 0.820104 0.069076 + 5 1 0 1.335058 1.272590 -0.837787 + 6 1 0 -0.044297 1.030879 0.230612 + 7 6 0 -1.338563 0.532385 0.035375 + 8 1 0 -1.692849 1.050300 -0.860376 + 9 1 0 -1.767308 0.859718 0.988246 + 10 8 0 -1.127302 -0.790504 -0.088030 + 11 1 0 0.074420 -1.000578 -0.082654 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.089801 0.000000 + 3 H 1.090287 1.851386 0.000000 + 4 N 1.373911 2.086113 2.127857 0.000000 + 5 H 2.011772 2.928780 2.310274 1.027151 0.000000 + 6 H 2.118808 2.728128 2.952970 1.241083 1.761397 + 7 C 2.908267 3.460777 3.618474 2.523289 2.908361 + 8 H 3.561067 4.308768 4.065106 3.016881 3.036139 + 9 H 3.560254 3.857830 4.436024 3.076155 3.623470 + 10 O 2.508098 2.955049 3.055210 2.808442 3.298744 + 11 H 1.375786 1.879299 1.910701 2.129299 2.706793 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.400620 0.000000 + 8 H 1.976956 1.093674 0.000000 + 9 H 1.889993 1.094958 1.859911 0.000000 + 10 O 2.142864 1.345324 2.074830 2.071524 0.000000 + 11 H 2.058895 2.088164 2.816769 2.828338 1.219957 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.3518077 4.9573090 3.8573441 + Leave Link 202 at Fri Aug 9 00:28:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.8930519440 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690691 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.8892828749 Hartrees. + Leave Link 301 at Fri Aug 9 00:28:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:28:07 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:28:07 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= 0.001413 0.000167 0.000074 + Rot= 1.000000 0.000022 -0.000027 0.000033 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.397110365495 + Leave Link 401 at Fri Aug 9 00:28:09 2024, MaxMem= 939524096 cpu: 16.6 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.291326491647 + DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.291326491647 IErMin= 1 ErrMin= 1.09D-03 + ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-04 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.26D-03 OVMax= 1.54D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.291842764564 Delta-E= -0.000516272917 Rises=F Damp=F + DIIS: error= 5.55D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.291842764564 IErMin= 2 ErrMin= 5.55D-04 + ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-05 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 + Coeff-Com: 0.185D+00 0.815D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.184D+00 0.816D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.47D-05 MaxDP=2.31D-03 DE=-5.16D-04 OVMax= 4.69D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.46D-05 CP: 1.00D+00 1.02D+00 + E= -210.291904811808 Delta-E= -0.000062047245 Rises=F Damp=F + DIIS: error= 4.39D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.291904811808 IErMin= 3 ErrMin= 4.39D-04 + ErrMax= 4.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-05 BMatP= 9.82D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 + Coeff-Com: -0.647D-01 0.456D+00 0.608D+00 + Coeff-En: 0.000D+00 0.245D+00 0.755D+00 + Coeff: -0.645D-01 0.455D+00 0.609D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.34D-05 MaxDP=9.15D-04 DE=-6.20D-05 OVMax= 4.27D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.14D-05 CP: 1.00D+00 1.09D+00 8.80D-01 + E= -210.291974061435 Delta-E= -0.000069249627 Rises=F Damp=F + DIIS: error= 1.69D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.291974061435 IErMin= 4 ErrMin= 1.69D-04 + ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-06 BMatP= 6.29D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 + Coeff-Com: -0.247D-01 0.809D-02 0.185D+00 0.831D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.808D-02 0.185D+00 0.832D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=5.18D-04 DE=-6.92D-05 OVMax= 2.01D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.20D-06 CP: 1.00D+00 1.11D+00 1.01D+00 1.28D+00 + E= -210.291980421443 Delta-E= -0.000006360007 Rises=F Damp=F + DIIS: error= 9.31D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.291980421443 IErMin= 5 ErrMin= 9.31D-05 + ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 4.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Coeff: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=6.64D-06 MaxDP=2.98D-04 DE=-6.36D-06 OVMax= 6.51D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.08D-06 CP: 1.00D+00 1.11D+00 1.09D+00 1.49D+00 1.01D+00 + E= -210.291982986293 Delta-E= -0.000002564850 Rises=F Damp=F + DIIS: error= 1.40D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.291982986293 IErMin= 6 ErrMin= 1.40D-05 + ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-08 BMatP= 1.92D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Coeff: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.98D-06 MaxDP=1.97D-04 DE=-2.56D-06 OVMax= 6.19D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.86D-07 CP: 1.00D+00 1.11D+00 1.13D+00 1.62D+00 1.23D+00 + CP: 1.39D+00 + E= -210.291983312452 Delta-E= -0.000000326159 Rises=F Damp=F + DIIS: error= 5.14D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.291983312452 IErMin= 7 ErrMin= 5.14D-06 + ErrMax= 5.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-09 BMatP= 7.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.674D-01 + Coeff-Com: 0.102D+01 + Coeff: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.674D-01 + Coeff: 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.75D-07 MaxDP=5.83D-05 DE=-3.26D-07 OVMax= 1.37D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.00D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.29D+00 + CP: 1.57D+00 1.24D+00 + E= -210.291983336582 Delta-E= -0.000000024130 Rises=F Damp=F + DIIS: error= 2.19D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.291983336582 IErMin= 8 ErrMin= 2.19D-06 + ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 7.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff-Com: 0.354D+00 0.803D+00 + Coeff: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff: 0.354D+00 0.803D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.24D-07 MaxDP=2.04D-05 DE=-2.41D-08 OVMax= 4.64D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.32D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.20D+00 + E= -210.291983340508 Delta-E= -0.000000003926 Rises=F Damp=F + DIIS: error= 8.51D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.291983340508 IErMin= 9 ErrMin= 8.51D-07 + ErrMax= 8.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 1.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff-Com: -0.550D-01 0.212D+00 0.876D+00 + Coeff: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff: -0.550D-01 0.212D+00 0.876D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.47D-08 MaxDP=2.70D-06 DE=-3.93D-09 OVMax= 1.69D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.38D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.36D+00 1.24D+00 + E= -210.291983341014 Delta-E= -0.000000000506 Rises=F Damp=F + DIIS: error= 3.25D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.291983341014 IErMin=10 ErrMin= 3.25D-07 + ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 1.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff-Com: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Coeff: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.64D-08 MaxDP=3.00D-06 DE=-5.06D-10 OVMax= 5.90D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.21D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.42D+00 1.43D+00 1.42D+00 1.18D+00 + E= -210.291983341106 Delta-E= -0.000000000092 Rises=F Damp=F + DIIS: error= 8.15D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.291983341106 IErMin=11 ErrMin= 8.15D-08 + ErrMax= 8.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 4.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff-Com: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Coeff: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.34D-08 MaxDP=2.74D-07 DE=-9.21D-11 OVMax= 1.52D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.49D-09 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.44D+00 1.47D+00 1.34D+00 + CP: 1.24D+00 + E= -210.291983341107 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 1.60D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.291983341107 IErMin=12 ErrMin= 1.60D-08 + ErrMax= 1.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-14 BMatP= 1.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff-Com: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Coeff: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.79D-09 MaxDP=1.08D-07 DE=-2.84D-13 OVMax= 3.59D-07 + + SCF Done: E(RwB97XD) = -210.291983341 A.U. after 12 cycles + NFock= 12 Conv=0.38D-08 -V/T= 2.0055 + KE= 2.091443925273D+02 PE=-7.493985464177D+02 EE= 2.010728876744D+02 + Leave Link 502 at Fri Aug 9 00:29:07 2024, MaxMem= 939524096 cpu: 553.6 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.23156489D+02 + + Leave Link 801 at Fri Aug 9 00:29:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:29:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:29:07 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:29:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:29:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:29:07 2024, MaxMem= 939524096 cpu: 1.4 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:29:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:29:30 2024, MaxMem= 939524096 cpu: 231.0 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.37811367D-01 4.45726528D-01-3.68013570D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.007900949 0.013243317 -0.003258179 + 2 1 0.000201567 0.001665880 -0.001744042 + 3 1 -0.001282169 0.002278831 0.001873310 + 4 7 -0.000600539 -0.008942613 0.001123171 + 5 1 -0.004326362 -0.008371706 0.005979360 + 6 1 0.005971065 -0.004458585 -0.003961749 + 7 6 0.007480933 -0.045176643 -0.005082222 + 8 1 0.002658565 -0.000827248 0.001230677 + 9 1 0.002878236 -0.000466036 -0.001082586 + 10 8 -0.000652078 0.041749950 0.004476470 + 11 1 -0.004428269 0.009304853 0.000445791 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.045176643 RMS 0.011746798 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:29:30 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0002102230 + Magnitude of corrector gradient = 0.0196056474 + Magnitude of analytic gradient = 0.0674802172 + Magnitude of difference = 0.0583048392 + Angle between gradients (degrees)= 54.4475 + Pt 51 Step number 13 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000365387 + Cycle 3 NS= 96 Truncation Error = 0.000001293 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000596450 at pt -1 + Maximum DWI gradient std dev = 1.764890985 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.291983 + Corrected End Point Energy = -210.292348 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.075768 + New End-Start Dist. = 0.031427 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:29:30 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.366919 -0.538644 0.036363 + 2 1 0 1.611302 -0.997744 0.994896 + 3 1 0 1.824286 -0.987921 -0.847302 + 4 7 0 1.169023 0.819664 0.068832 + 5 1 0 1.337484 1.277550 -0.840574 + 6 1 0 -0.066382 1.033833 0.232670 + 7 6 0 -1.338125 0.537427 0.036104 + 8 1 0 -1.697981 1.049717 -0.860831 + 9 1 0 -1.773628 0.858515 0.988054 + 10 8 0 -1.126629 -0.793948 -0.088379 + 11 1 0 0.059692 -1.007627 -0.083507 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.090542 0.000000 + 3 H 1.091741 1.854495 0.000000 + 4 N 1.373032 2.087146 2.129797 0.000000 + 5 H 2.017039 2.936135 2.317193 1.032017 0.000000 + 6 H 2.136719 2.742794 2.971271 1.264490 1.783841 + 7 C 2.911218 3.460513 3.620488 2.523196 2.911225 + 8 H 3.566715 4.311284 4.069216 3.022732 3.044070 + 9 H 3.566624 3.860505 4.441041 3.083128 3.632973 + 10 O 2.509685 2.951488 3.053111 2.810422 3.305866 + 11 H 1.393972 1.889588 1.922905 2.143085 2.725424 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.379271 0.000000 + 8 H 1.964208 1.093815 0.000000 + 9 H 1.875109 1.094975 1.860285 0.000000 + 10 O 2.137283 1.353804 2.078997 2.075560 0.000000 + 11 H 2.069643 2.086957 2.815371 2.826976 1.205420 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.2841769 4.9529301 3.8498019 + Leave Link 202 at Fri Aug 9 00:29:30 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.6805728739 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690290 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.6768038449 Hartrees. + Leave Link 301 at Fri Aug 9 00:29:30 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:29:31 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:29:31 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001413 -0.000167 -0.000074 + Rot= 1.000000 -0.000022 0.000027 -0.000033 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.398176968619 + Leave Link 401 at Fri Aug 9 00:29:32 2024, MaxMem= 939524096 cpu: 16.2 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.290308012219 + DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.290308012219 IErMin= 1 ErrMin= 1.07D-03 + ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.21D-03 OVMax= 1.51D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.290824123151 Delta-E= -0.000516110933 Rises=F Damp=F + DIIS: error= 5.45D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.290824123151 IErMin= 2 ErrMin= 5.45D-04 + ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-05 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 + Coeff-Com: 0.178D+00 0.822D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.177D+00 0.823D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.45D-05 MaxDP=2.28D-03 DE=-5.16D-04 OVMax= 4.66D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.44D-05 CP: 1.00D+00 1.02D+00 + E= -210.290885304556 Delta-E= -0.000061181405 Rises=F Damp=F + DIIS: error= 3.88D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.290885304556 IErMin= 3 ErrMin= 3.88D-04 + ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-05 BMatP= 9.51D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 + Coeff-Com: -0.648D-01 0.459D+00 0.606D+00 + Coeff-En: 0.000D+00 0.240D+00 0.760D+00 + Coeff: -0.645D-01 0.458D+00 0.606D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.32D-05 MaxDP=9.09D-04 DE=-6.12D-05 OVMax= 4.21D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.13D-05 CP: 1.00D+00 1.09D+00 8.83D-01 + E= -210.290953680433 Delta-E= -0.000068375877 Rises=F Damp=F + DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.290953680433 IErMin= 4 ErrMin= 1.59D-04 + ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-06 BMatP= 6.18D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 + Coeff-Com: -0.248D-01 0.834D-02 0.186D+00 0.830D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.833D-02 0.186D+00 0.830D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=4.89D-04 DE=-6.84D-05 OVMax= 2.03D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.17D-06 CP: 1.00D+00 1.11D+00 1.02D+00 1.27D+00 + E= -210.290960120044 Delta-E= -0.000006439611 Rises=F Damp=F + DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.290960120044 IErMin= 5 ErrMin= 1.05D-04 + ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 4.21D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 + Coeff-Com: -0.184D-02-0.111D+00-0.158D-01 0.503D+00 0.626D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.184D-02-0.111D+00-0.158D-01 0.502D+00 0.626D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=6.67D-06 MaxDP=2.90D-04 DE=-6.44D-06 OVMax= 6.68D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.06D-06 CP: 1.00D+00 1.11D+00 1.10D+00 1.49D+00 1.01D+00 + E= -210.290962702896 Delta-E= -0.000002582853 Rises=F Damp=F + DIIS: error= 1.43D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.290962702896 IErMin= 6 ErrMin= 1.43D-05 + ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 1.90D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Coeff: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.97D-06 MaxDP=1.87D-04 DE=-2.58D-06 OVMax= 6.27D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.79D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.62D+00 1.23D+00 + CP: 1.40D+00 + E= -210.290963033844 Delta-E= -0.000000330948 Rises=F Damp=F + DIIS: error= 5.01D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.290963033844 IErMin= 7 ErrMin= 5.01D-06 + ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 7.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff-Com: 0.105D+01 + Coeff: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff: 0.105D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=6.09D-05 DE=-3.31D-07 OVMax= 1.42D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.06D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.29D+00 + CP: 1.58D+00 1.25D+00 + E= -210.290963059289 Delta-E= -0.000000025445 Rises=F Damp=F + DIIS: error= 2.04D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.290963059289 IErMin= 8 ErrMin= 2.04D-06 + ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 7.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff-Com: 0.323D+00 0.832D+00 + Coeff: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff: 0.323D+00 0.832D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.06D-07 MaxDP=1.77D-05 DE=-2.54D-08 OVMax= 4.69D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.28D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.21D+00 + E= -210.290963063036 Delta-E= -0.000000003747 Rises=F Damp=F + DIIS: error= 8.05D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.290963063036 IErMin= 9 ErrMin= 8.05D-07 + ErrMax= 8.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff-Com: -0.846D-01 0.169D+00 0.937D+00 + Coeff: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff: -0.846D-01 0.169D+00 0.937D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=9.85D-08 MaxDP=2.70D-06 DE=-3.75D-09 OVMax= 1.74D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.20D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.38D+00 1.29D+00 + E= -210.290963063517 Delta-E= -0.000000000481 Rises=F Damp=F + DIIS: error= 3.03D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.290963063517 IErMin=10 ErrMin= 3.03D-07 + ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-11 BMatP= 1.62D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff-Com: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Coeff: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.12D-08 MaxDP=2.64D-06 DE=-4.81D-10 OVMax= 4.97D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.08D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.45D+00 1.46D+00 1.15D+00 + E= -210.290963063590 Delta-E= -0.000000000073 Rises=F Damp=F + DIIS: error= 8.72D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.290963063590 IErMin=11 ErrMin= 8.72D-08 + ErrMax= 8.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 4.94D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff-Com: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Coeff: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.39D-08 MaxDP=2.81D-07 DE=-7.30D-11 OVMax= 1.56D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.56D-09 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.46D+00 1.51D+00 1.32D+00 + CP: 1.22D+00 + E= -210.290963063596 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.69D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.290963063596 IErMin=12 ErrMin= 1.69D-08 + ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-14 BMatP= 2.27D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff-Com: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Coeff: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.93D-09 MaxDP=1.09D-07 DE=-6.03D-12 OVMax= 3.55D-07 + + SCF Done: E(RwB97XD) = -210.290963064 A.U. after 12 cycles + NFock= 12 Conv=0.39D-08 -V/T= 2.0056 + KE= 2.091116347554D+02 PE=-7.489610864571D+02 EE= 2.008816847932D+02 + Leave Link 502 at Fri Aug 9 00:30:31 2024, MaxMem= 939524096 cpu: 562.5 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.21626800D+02 + + Leave Link 801 at Fri Aug 9 00:30:31 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:30:31 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:30:31 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:30:31 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:30:31 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:30:31 2024, MaxMem= 939524096 cpu: 1.4 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:30:31 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:30:55 2024, MaxMem= 939524096 cpu: 230.7 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.88725725D-01 4.22293847D-01-3.68722712D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003889017 0.019792722 -0.003827339 + 2 1 -0.000864264 0.001790223 -0.002118604 + 3 1 -0.002372158 0.002297021 0.002397281 + 4 7 0.003489887 -0.013174212 -0.000831482 + 5 1 -0.005430028 -0.010598057 0.008736117 + 6 1 0.001651456 -0.005374112 -0.004969876 + 7 6 0.012059646 -0.042647278 -0.004135913 + 8 1 0.001994945 -0.001335382 0.001670917 + 9 1 0.001847856 -0.001038356 -0.001621013 + 10 8 0.002640633 0.039434569 0.004349985 + 11 1 -0.011128956 0.010852863 0.000349927 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.042647278 RMS 0.011968679 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:30:55 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0013854048 + Magnitude of corrector gradient = 0.0203408437 + Magnitude of analytic gradient = 0.0687548236 + Magnitude of difference = 0.0869980187 + Angle between gradients (degrees)= 150.2200 + Pt 51 Step number 14 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000405759 + Cycle 3 NS= 96 Truncation Error = 0.000001115 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000244959 at pt 1 + Maximum DWI gradient std dev = 1.565909822 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.290963 + Corrected End Point Energy = -210.292194 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.031427 + New End-Start Dist. = 0.075768 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:30:55 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.365084 -0.539205 0.036126 + 2 1 0 1.615005 -0.995753 0.993607 + 3 1 0 1.826085 -0.984885 -0.845676 + 4 7 0 1.168042 0.820104 0.069076 + 5 1 0 1.335058 1.272590 -0.837787 + 6 1 0 -0.044297 1.030879 0.230612 + 7 6 0 -1.338563 0.532385 0.035375 + 8 1 0 -1.692849 1.050300 -0.860376 + 9 1 0 -1.767308 0.859718 0.988246 + 10 8 0 -1.127302 -0.790504 -0.088030 + 11 1 0 0.074420 -1.000578 -0.082654 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.089801 0.000000 + 3 H 1.090287 1.851386 0.000000 + 4 N 1.373911 2.086113 2.127857 0.000000 + 5 H 2.011772 2.928780 2.310274 1.027151 0.000000 + 6 H 2.118808 2.728128 2.952970 1.241083 1.761397 + 7 C 2.908267 3.460777 3.618474 2.523289 2.908361 + 8 H 3.561067 4.308768 4.065106 3.016881 3.036139 + 9 H 3.560254 3.857830 4.436024 3.076155 3.623470 + 10 O 2.508098 2.955049 3.055210 2.808442 3.298744 + 11 H 1.375786 1.879299 1.910701 2.129299 2.706793 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.400620 0.000000 + 8 H 1.976956 1.093674 0.000000 + 9 H 1.889993 1.094958 1.859911 0.000000 + 10 O 2.142864 1.345324 2.074830 2.071524 0.000000 + 11 H 2.058895 2.088164 2.816769 2.828338 1.219957 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.3518077 4.9573090 3.8573441 + Leave Link 202 at Fri Aug 9 00:30:55 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.8930519445 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690691 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.8892828754 Hartrees. + Leave Link 301 at Fri Aug 9 00:30:55 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:30:55 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:30:55 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= 0.001413 0.000167 0.000074 + Rot= 1.000000 0.000022 -0.000027 0.000033 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.397110365494 + Leave Link 401 at Fri Aug 9 00:30:57 2024, MaxMem= 939524096 cpu: 16.0 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.291326491649 + DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.291326491649 IErMin= 1 ErrMin= 1.09D-03 + ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-04 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.26D-03 OVMax= 1.54D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.291842764564 Delta-E= -0.000516272914 Rises=F Damp=F + DIIS: error= 5.55D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.291842764564 IErMin= 2 ErrMin= 5.55D-04 + ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-05 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 + Coeff-Com: 0.185D+00 0.815D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.184D+00 0.816D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.47D-05 MaxDP=2.31D-03 DE=-5.16D-04 OVMax= 4.69D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.46D-05 CP: 1.00D+00 1.02D+00 + E= -210.291904811806 Delta-E= -0.000062047242 Rises=F Damp=F + DIIS: error= 4.39D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.291904811806 IErMin= 3 ErrMin= 4.39D-04 + ErrMax= 4.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-05 BMatP= 9.82D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 + Coeff-Com: -0.647D-01 0.456D+00 0.608D+00 + Coeff-En: 0.000D+00 0.245D+00 0.755D+00 + Coeff: -0.645D-01 0.455D+00 0.609D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.34D-05 MaxDP=9.15D-04 DE=-6.20D-05 OVMax= 4.27D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.14D-05 CP: 1.00D+00 1.09D+00 8.80D-01 + E= -210.291974061438 Delta-E= -0.000069249632 Rises=F Damp=F + DIIS: error= 1.69D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.291974061438 IErMin= 4 ErrMin= 1.69D-04 + ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-06 BMatP= 6.29D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 + Coeff-Com: -0.247D-01 0.809D-02 0.185D+00 0.831D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.808D-02 0.185D+00 0.832D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=5.18D-04 DE=-6.92D-05 OVMax= 2.01D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.20D-06 CP: 1.00D+00 1.11D+00 1.01D+00 1.28D+00 + E= -210.291980421449 Delta-E= -0.000006360011 Rises=F Damp=F + DIIS: error= 9.31D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.291980421449 IErMin= 5 ErrMin= 9.31D-05 + ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 4.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Coeff: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=6.64D-06 MaxDP=2.98D-04 DE=-6.36D-06 OVMax= 6.51D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.08D-06 CP: 1.00D+00 1.11D+00 1.09D+00 1.49D+00 1.01D+00 + E= -210.291982986291 Delta-E= -0.000002564842 Rises=F Damp=F + DIIS: error= 1.40D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.291982986291 IErMin= 6 ErrMin= 1.40D-05 + ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-08 BMatP= 1.92D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Coeff: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.98D-06 MaxDP=1.97D-04 DE=-2.56D-06 OVMax= 6.19D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.86D-07 CP: 1.00D+00 1.11D+00 1.13D+00 1.62D+00 1.23D+00 + CP: 1.39D+00 + E= -210.291983312451 Delta-E= -0.000000326160 Rises=F Damp=F + DIIS: error= 5.14D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.291983312451 IErMin= 7 ErrMin= 5.14D-06 + ErrMax= 5.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-09 BMatP= 7.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.674D-01 + Coeff-Com: 0.102D+01 + Coeff: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.674D-01 + Coeff: 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.75D-07 MaxDP=5.83D-05 DE=-3.26D-07 OVMax= 1.37D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.00D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.29D+00 + CP: 1.57D+00 1.24D+00 + E= -210.291983336577 Delta-E= -0.000000024126 Rises=F Damp=F + DIIS: error= 2.19D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.291983336577 IErMin= 8 ErrMin= 2.19D-06 + ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 7.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff-Com: 0.354D+00 0.803D+00 + Coeff: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff: 0.354D+00 0.803D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.24D-07 MaxDP=2.04D-05 DE=-2.41D-08 OVMax= 4.64D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.32D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.20D+00 + E= -210.291983340509 Delta-E= -0.000000003932 Rises=F Damp=F + DIIS: error= 8.51D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.291983340509 IErMin= 9 ErrMin= 8.51D-07 + ErrMax= 8.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 1.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff-Com: -0.550D-01 0.212D+00 0.876D+00 + Coeff: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff: -0.550D-01 0.212D+00 0.876D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.47D-08 MaxDP=2.70D-06 DE=-3.93D-09 OVMax= 1.69D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.38D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.36D+00 1.24D+00 + E= -210.291983341009 Delta-E= -0.000000000500 Rises=F Damp=F + DIIS: error= 3.25D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.291983341009 IErMin=10 ErrMin= 3.25D-07 + ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 1.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff-Com: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Coeff: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.64D-08 MaxDP=3.00D-06 DE=-5.00D-10 OVMax= 5.90D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.21D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.42D+00 1.43D+00 1.42D+00 1.18D+00 + E= -210.291983341104 Delta-E= -0.000000000094 Rises=F Damp=F + DIIS: error= 8.15D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.291983341104 IErMin=11 ErrMin= 8.15D-08 + ErrMax= 8.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 4.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff-Com: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Coeff: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.34D-08 MaxDP=2.74D-07 DE=-9.44D-11 OVMax= 1.52D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.49D-09 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.44D+00 1.47D+00 1.34D+00 + CP: 1.24D+00 + E= -210.291983341106 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.60D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.291983341106 IErMin=12 ErrMin= 1.60D-08 + ErrMax= 1.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-14 BMatP= 1.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff-Com: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Coeff: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.79D-09 MaxDP=1.08D-07 DE=-2.27D-12 OVMax= 3.59D-07 + + SCF Done: E(RwB97XD) = -210.291983341 A.U. after 12 cycles + NFock= 12 Conv=0.38D-08 -V/T= 2.0055 + KE= 2.091443925273D+02 PE=-7.493985464187D+02 EE= 2.010728876749D+02 + Leave Link 502 at Fri Aug 9 00:31:57 2024, MaxMem= 939524096 cpu: 581.0 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.23156489D+02 + + Leave Link 801 at Fri Aug 9 00:31:57 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:31:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:31:57 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:31:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:31:58 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:31:58 2024, MaxMem= 939524096 cpu: 1.5 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:31:58 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:32:22 2024, MaxMem= 939524096 cpu: 236.9 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.37811367D-01 4.45726528D-01-3.68013570D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.007900949 0.013243317 -0.003258179 + 2 1 0.000201567 0.001665880 -0.001744042 + 3 1 -0.001282169 0.002278831 0.001873310 + 4 7 -0.000600539 -0.008942613 0.001123171 + 5 1 -0.004326362 -0.008371706 0.005979360 + 6 1 0.005971065 -0.004458585 -0.003961749 + 7 6 0.007480933 -0.045176643 -0.005082222 + 8 1 0.002658565 -0.000827248 0.001230677 + 9 1 0.002878236 -0.000466036 -0.001082586 + 10 8 -0.000652078 0.041749950 0.004476470 + 11 1 -0.004428269 0.009304853 0.000445791 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.045176643 RMS 0.011746798 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:32:22 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0002102230 + Magnitude of corrector gradient = 0.0196056474 + Magnitude of analytic gradient = 0.0674802172 + Magnitude of difference = 0.0583048392 + Angle between gradients (degrees)= 54.4475 + Pt 51 Step number 15 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000365387 + Cycle 3 NS= 96 Truncation Error = 0.000001293 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000596450 at pt -1 + Maximum DWI gradient std dev = 1.764890985 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.291983 + Corrected End Point Energy = -210.292348 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.075768 + New End-Start Dist. = 0.031427 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:32:22 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.366919 -0.538644 0.036363 + 2 1 0 1.611302 -0.997744 0.994896 + 3 1 0 1.824286 -0.987921 -0.847302 + 4 7 0 1.169023 0.819664 0.068832 + 5 1 0 1.337484 1.277550 -0.840574 + 6 1 0 -0.066382 1.033833 0.232670 + 7 6 0 -1.338125 0.537427 0.036104 + 8 1 0 -1.697981 1.049717 -0.860831 + 9 1 0 -1.773628 0.858515 0.988054 + 10 8 0 -1.126629 -0.793948 -0.088379 + 11 1 0 0.059692 -1.007627 -0.083507 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.090542 0.000000 + 3 H 1.091741 1.854495 0.000000 + 4 N 1.373032 2.087146 2.129797 0.000000 + 5 H 2.017039 2.936135 2.317193 1.032017 0.000000 + 6 H 2.136719 2.742794 2.971271 1.264490 1.783841 + 7 C 2.911218 3.460513 3.620488 2.523196 2.911225 + 8 H 3.566715 4.311284 4.069216 3.022732 3.044070 + 9 H 3.566624 3.860505 4.441041 3.083128 3.632973 + 10 O 2.509685 2.951488 3.053111 2.810422 3.305866 + 11 H 1.393972 1.889588 1.922905 2.143085 2.725424 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.379271 0.000000 + 8 H 1.964208 1.093815 0.000000 + 9 H 1.875109 1.094975 1.860285 0.000000 + 10 O 2.137283 1.353804 2.078997 2.075560 0.000000 + 11 H 2.069643 2.086957 2.815371 2.826976 1.205420 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.2841769 4.9529301 3.8498019 + Leave Link 202 at Fri Aug 9 00:32:22 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.6805728738 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690290 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.6768038448 Hartrees. + Leave Link 301 at Fri Aug 9 00:32:22 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:32:22 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:32:22 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001413 -0.000167 -0.000074 + Rot= 1.000000 -0.000022 0.000027 -0.000033 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.398176968619 + Leave Link 401 at Fri Aug 9 00:32:24 2024, MaxMem= 939524096 cpu: 15.8 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.290308012221 + DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.290308012221 IErMin= 1 ErrMin= 1.07D-03 + ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.21D-03 OVMax= 1.51D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.290824123151 Delta-E= -0.000516110930 Rises=F Damp=F + DIIS: error= 5.45D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.290824123151 IErMin= 2 ErrMin= 5.45D-04 + ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-05 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 + Coeff-Com: 0.178D+00 0.822D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.177D+00 0.823D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.45D-05 MaxDP=2.28D-03 DE=-5.16D-04 OVMax= 4.66D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.44D-05 CP: 1.00D+00 1.02D+00 + E= -210.290885304552 Delta-E= -0.000061181401 Rises=F Damp=F + DIIS: error= 3.88D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.290885304552 IErMin= 3 ErrMin= 3.88D-04 + ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-05 BMatP= 9.51D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 + Coeff-Com: -0.648D-01 0.459D+00 0.606D+00 + Coeff-En: 0.000D+00 0.240D+00 0.760D+00 + Coeff: -0.645D-01 0.458D+00 0.606D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.32D-05 MaxDP=9.09D-04 DE=-6.12D-05 OVMax= 4.21D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.13D-05 CP: 1.00D+00 1.09D+00 8.83D-01 + E= -210.290953680432 Delta-E= -0.000068375880 Rises=F Damp=F + DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.290953680432 IErMin= 4 ErrMin= 1.59D-04 + ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-06 BMatP= 6.18D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 + Coeff-Com: -0.248D-01 0.834D-02 0.186D+00 0.830D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.833D-02 0.186D+00 0.830D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=4.89D-04 DE=-6.84D-05 OVMax= 2.03D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.17D-06 CP: 1.00D+00 1.11D+00 1.02D+00 1.27D+00 + E= -210.290960120044 Delta-E= -0.000006439612 Rises=F Damp=F + DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.290960120044 IErMin= 5 ErrMin= 1.05D-04 + ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 4.21D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 + Coeff-Com: -0.184D-02-0.111D+00-0.158D-01 0.503D+00 0.626D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.184D-02-0.111D+00-0.158D-01 0.502D+00 0.626D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=6.67D-06 MaxDP=2.90D-04 DE=-6.44D-06 OVMax= 6.68D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.06D-06 CP: 1.00D+00 1.11D+00 1.10D+00 1.49D+00 1.01D+00 + E= -210.290962702894 Delta-E= -0.000002582850 Rises=F Damp=F + DIIS: error= 1.43D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.290962702894 IErMin= 6 ErrMin= 1.43D-05 + ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 1.90D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Coeff: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.97D-06 MaxDP=1.87D-04 DE=-2.58D-06 OVMax= 6.27D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.79D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.62D+00 1.23D+00 + CP: 1.40D+00 + E= -210.290963033844 Delta-E= -0.000000330950 Rises=F Damp=F + DIIS: error= 5.01D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.290963033844 IErMin= 7 ErrMin= 5.01D-06 + ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 7.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff-Com: 0.105D+01 + Coeff: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff: 0.105D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=6.09D-05 DE=-3.31D-07 OVMax= 1.42D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.06D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.29D+00 + CP: 1.58D+00 1.25D+00 + E= -210.290963059292 Delta-E= -0.000000025448 Rises=F Damp=F + DIIS: error= 2.04D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.290963059292 IErMin= 8 ErrMin= 2.04D-06 + ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 7.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff-Com: 0.323D+00 0.832D+00 + Coeff: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff: 0.323D+00 0.832D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.06D-07 MaxDP=1.77D-05 DE=-2.54D-08 OVMax= 4.69D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.28D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.21D+00 + E= -210.290963063036 Delta-E= -0.000000003744 Rises=F Damp=F + DIIS: error= 8.05D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.290963063036 IErMin= 9 ErrMin= 8.05D-07 + ErrMax= 8.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff-Com: -0.846D-01 0.169D+00 0.937D+00 + Coeff: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff: -0.846D-01 0.169D+00 0.937D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=9.85D-08 MaxDP=2.70D-06 DE=-3.74D-09 OVMax= 1.74D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.20D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.38D+00 1.29D+00 + E= -210.290963063518 Delta-E= -0.000000000482 Rises=F Damp=F + DIIS: error= 3.03D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.290963063518 IErMin=10 ErrMin= 3.03D-07 + ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-11 BMatP= 1.62D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff-Com: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Coeff: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.12D-08 MaxDP=2.64D-06 DE=-4.82D-10 OVMax= 4.97D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.08D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.45D+00 1.46D+00 1.15D+00 + E= -210.290963063591 Delta-E= -0.000000000073 Rises=F Damp=F + DIIS: error= 8.72D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.290963063591 IErMin=11 ErrMin= 8.72D-08 + ErrMax= 8.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 4.94D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff-Com: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Coeff: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.39D-08 MaxDP=2.81D-07 DE=-7.26D-11 OVMax= 1.56D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.56D-09 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.46D+00 1.51D+00 1.32D+00 + CP: 1.22D+00 + E= -210.290963063598 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 1.69D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.290963063598 IErMin=12 ErrMin= 1.69D-08 + ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-14 BMatP= 2.27D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff-Com: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Coeff: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.93D-09 MaxDP=1.09D-07 DE=-7.28D-12 OVMax= 3.55D-07 + + SCF Done: E(RwB97XD) = -210.290963064 A.U. after 12 cycles + NFock= 12 Conv=0.39D-08 -V/T= 2.0056 + KE= 2.091116347554D+02 PE=-7.489610864569D+02 EE= 2.008816847931D+02 + Leave Link 502 at Fri Aug 9 00:33:21 2024, MaxMem= 939524096 cpu: 544.4 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.21626800D+02 + + Leave Link 801 at Fri Aug 9 00:33:21 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:33:21 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:33:21 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:33:21 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:33:21 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:33:21 2024, MaxMem= 939524096 cpu: 1.4 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:33:21 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:33:45 2024, MaxMem= 939524096 cpu: 241.1 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.88725725D-01 4.22293847D-01-3.68722712D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003889017 0.019792722 -0.003827339 + 2 1 -0.000864264 0.001790223 -0.002118604 + 3 1 -0.002372158 0.002297021 0.002397281 + 4 7 0.003489887 -0.013174212 -0.000831482 + 5 1 -0.005430028 -0.010598057 0.008736117 + 6 1 0.001651456 -0.005374112 -0.004969876 + 7 6 0.012059646 -0.042647278 -0.004135913 + 8 1 0.001994945 -0.001335382 0.001670917 + 9 1 0.001847856 -0.001038356 -0.001621013 + 10 8 0.002640633 0.039434569 0.004349985 + 11 1 -0.011128956 0.010852863 0.000349927 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.042647278 RMS 0.011968679 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:33:45 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0013854048 + Magnitude of corrector gradient = 0.0203408437 + Magnitude of analytic gradient = 0.0687548236 + Magnitude of difference = 0.0869980187 + Angle between gradients (degrees)= 150.2200 + Pt 51 Step number 16 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000405759 + Cycle 3 NS= 96 Truncation Error = 0.000001115 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000244959 at pt 1 + Maximum DWI gradient std dev = 1.565909821 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.290963 + Corrected End Point Energy = -210.292194 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.031427 + New End-Start Dist. = 0.075768 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:33:45 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.365084 -0.539205 0.036126 + 2 1 0 1.615005 -0.995753 0.993607 + 3 1 0 1.826085 -0.984885 -0.845676 + 4 7 0 1.168042 0.820104 0.069076 + 5 1 0 1.335058 1.272590 -0.837787 + 6 1 0 -0.044297 1.030879 0.230612 + 7 6 0 -1.338563 0.532385 0.035375 + 8 1 0 -1.692849 1.050300 -0.860376 + 9 1 0 -1.767308 0.859718 0.988246 + 10 8 0 -1.127302 -0.790504 -0.088030 + 11 1 0 0.074420 -1.000578 -0.082654 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.089801 0.000000 + 3 H 1.090287 1.851386 0.000000 + 4 N 1.373911 2.086113 2.127857 0.000000 + 5 H 2.011772 2.928780 2.310274 1.027151 0.000000 + 6 H 2.118808 2.728128 2.952970 1.241083 1.761397 + 7 C 2.908267 3.460777 3.618474 2.523289 2.908361 + 8 H 3.561067 4.308768 4.065106 3.016881 3.036139 + 9 H 3.560254 3.857830 4.436024 3.076155 3.623470 + 10 O 2.508098 2.955049 3.055210 2.808442 3.298744 + 11 H 1.375786 1.879299 1.910701 2.129299 2.706793 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.400620 0.000000 + 8 H 1.976956 1.093674 0.000000 + 9 H 1.889993 1.094958 1.859911 0.000000 + 10 O 2.142864 1.345324 2.074830 2.071524 0.000000 + 11 H 2.058895 2.088164 2.816769 2.828338 1.219957 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.3518077 4.9573090 3.8573441 + Leave Link 202 at Fri Aug 9 00:33:45 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.8930519445 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690691 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.8892828754 Hartrees. + Leave Link 301 at Fri Aug 9 00:33:45 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:33:46 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:33:46 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= 0.001413 0.000167 0.000074 + Rot= 1.000000 0.000022 -0.000027 0.000033 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.397110365494 + Leave Link 401 at Fri Aug 9 00:33:48 2024, MaxMem= 939524096 cpu: 17.7 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.291326491649 + DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.291326491649 IErMin= 1 ErrMin= 1.09D-03 + ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-04 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.26D-03 OVMax= 1.54D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.291842764566 Delta-E= -0.000516272917 Rises=F Damp=F + DIIS: error= 5.55D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.291842764566 IErMin= 2 ErrMin= 5.55D-04 + ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-05 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 + Coeff-Com: 0.185D+00 0.815D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.184D+00 0.816D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.47D-05 MaxDP=2.31D-03 DE=-5.16D-04 OVMax= 4.69D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.46D-05 CP: 1.00D+00 1.02D+00 + E= -210.291904811810 Delta-E= -0.000062047243 Rises=F Damp=F + DIIS: error= 4.39D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.291904811810 IErMin= 3 ErrMin= 4.39D-04 + ErrMax= 4.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-05 BMatP= 9.82D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 + Coeff-Com: -0.647D-01 0.456D+00 0.608D+00 + Coeff-En: 0.000D+00 0.245D+00 0.755D+00 + Coeff: -0.645D-01 0.455D+00 0.609D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.34D-05 MaxDP=9.15D-04 DE=-6.20D-05 OVMax= 4.27D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.14D-05 CP: 1.00D+00 1.09D+00 8.80D-01 + E= -210.291974061435 Delta-E= -0.000069249625 Rises=F Damp=F + DIIS: error= 1.69D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.291974061435 IErMin= 4 ErrMin= 1.69D-04 + ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-06 BMatP= 6.29D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 + Coeff-Com: -0.247D-01 0.809D-02 0.185D+00 0.831D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.808D-02 0.185D+00 0.832D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=5.18D-04 DE=-6.92D-05 OVMax= 2.01D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.20D-06 CP: 1.00D+00 1.11D+00 1.01D+00 1.28D+00 + E= -210.291980421446 Delta-E= -0.000006360012 Rises=F Damp=F + DIIS: error= 9.31D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.291980421446 IErMin= 5 ErrMin= 9.31D-05 + ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 4.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Coeff: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=6.64D-06 MaxDP=2.98D-04 DE=-6.36D-06 OVMax= 6.51D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.08D-06 CP: 1.00D+00 1.11D+00 1.09D+00 1.49D+00 1.01D+00 + E= -210.291982986290 Delta-E= -0.000002564844 Rises=F Damp=F + DIIS: error= 1.40D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.291982986290 IErMin= 6 ErrMin= 1.40D-05 + ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-08 BMatP= 1.92D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Coeff: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.98D-06 MaxDP=1.97D-04 DE=-2.56D-06 OVMax= 6.19D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.86D-07 CP: 1.00D+00 1.11D+00 1.13D+00 1.62D+00 1.23D+00 + CP: 1.39D+00 + E= -210.291983312456 Delta-E= -0.000000326165 Rises=F Damp=F + DIIS: error= 5.14D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.291983312456 IErMin= 7 ErrMin= 5.14D-06 + ErrMax= 5.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-09 BMatP= 7.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.674D-01 + Coeff-Com: 0.102D+01 + Coeff: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.674D-01 + Coeff: 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.75D-07 MaxDP=5.83D-05 DE=-3.26D-07 OVMax= 1.37D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.00D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.29D+00 + CP: 1.57D+00 1.24D+00 + E= -210.291983336580 Delta-E= -0.000000024124 Rises=F Damp=F + DIIS: error= 2.19D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.291983336580 IErMin= 8 ErrMin= 2.19D-06 + ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 7.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff-Com: 0.354D+00 0.803D+00 + Coeff: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff: 0.354D+00 0.803D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.24D-07 MaxDP=2.04D-05 DE=-2.41D-08 OVMax= 4.64D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.32D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.20D+00 + E= -210.291983340508 Delta-E= -0.000000003929 Rises=F Damp=F + DIIS: error= 8.51D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.291983340508 IErMin= 9 ErrMin= 8.51D-07 + ErrMax= 8.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 1.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff-Com: -0.550D-01 0.212D+00 0.876D+00 + Coeff: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff: -0.550D-01 0.212D+00 0.876D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.47D-08 MaxDP=2.70D-06 DE=-3.93D-09 OVMax= 1.69D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.38D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.36D+00 1.24D+00 + E= -210.291983341011 Delta-E= -0.000000000503 Rises=F Damp=F + DIIS: error= 3.25D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.291983341011 IErMin=10 ErrMin= 3.25D-07 + ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 1.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff-Com: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Coeff: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.64D-08 MaxDP=3.00D-06 DE=-5.03D-10 OVMax= 5.90D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.21D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.42D+00 1.43D+00 1.42D+00 1.18D+00 + E= -210.291983341108 Delta-E= -0.000000000097 Rises=F Damp=F + DIIS: error= 8.15D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.291983341108 IErMin=11 ErrMin= 8.15D-08 + ErrMax= 8.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 4.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff-Com: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Coeff: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.34D-08 MaxDP=2.74D-07 DE=-9.69D-11 OVMax= 1.52D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.49D-09 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.44D+00 1.47D+00 1.34D+00 + CP: 1.24D+00 + E= -210.291983341109 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.60D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.291983341109 IErMin=12 ErrMin= 1.60D-08 + ErrMax= 1.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-14 BMatP= 1.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff-Com: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Coeff: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.79D-09 MaxDP=1.08D-07 DE=-1.59D-12 OVMax= 3.59D-07 + + SCF Done: E(RwB97XD) = -210.291983341 A.U. after 12 cycles + NFock= 12 Conv=0.38D-08 -V/T= 2.0055 + KE= 2.091443925273D+02 PE=-7.493985464186D+02 EE= 2.010728876749D+02 + Leave Link 502 at Fri Aug 9 00:34:51 2024, MaxMem= 939524096 cpu: 604.5 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.23156489D+02 + + Leave Link 801 at Fri Aug 9 00:34:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:34:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:34:51 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:34:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:34:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:34:51 2024, MaxMem= 939524096 cpu: 1.4 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:34:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:35:15 2024, MaxMem= 939524096 cpu: 237.5 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.37811367D-01 4.45726528D-01-3.68013570D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.007900949 0.013243317 -0.003258179 + 2 1 0.000201567 0.001665880 -0.001744042 + 3 1 -0.001282169 0.002278831 0.001873310 + 4 7 -0.000600539 -0.008942613 0.001123171 + 5 1 -0.004326362 -0.008371706 0.005979360 + 6 1 0.005971065 -0.004458585 -0.003961749 + 7 6 0.007480933 -0.045176643 -0.005082222 + 8 1 0.002658565 -0.000827248 0.001230677 + 9 1 0.002878236 -0.000466036 -0.001082586 + 10 8 -0.000652078 0.041749950 0.004476470 + 11 1 -0.004428269 0.009304853 0.000445791 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.045176643 RMS 0.011746798 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:35:15 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0002102230 + Magnitude of corrector gradient = 0.0196056474 + Magnitude of analytic gradient = 0.0674802172 + Magnitude of difference = 0.0583048392 + Angle between gradients (degrees)= 54.4475 + Pt 51 Step number 17 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000365387 + Cycle 3 NS= 96 Truncation Error = 0.000001293 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000596450 at pt -1 + Maximum DWI gradient std dev = 1.764890985 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.291983 + Corrected End Point Energy = -210.292348 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.075768 + New End-Start Dist. = 0.031427 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:35:15 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.366919 -0.538644 0.036363 + 2 1 0 1.611302 -0.997744 0.994896 + 3 1 0 1.824286 -0.987921 -0.847302 + 4 7 0 1.169023 0.819664 0.068832 + 5 1 0 1.337484 1.277550 -0.840574 + 6 1 0 -0.066382 1.033833 0.232670 + 7 6 0 -1.338125 0.537427 0.036104 + 8 1 0 -1.697981 1.049717 -0.860831 + 9 1 0 -1.773628 0.858515 0.988054 + 10 8 0 -1.126629 -0.793948 -0.088379 + 11 1 0 0.059692 -1.007627 -0.083507 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.090542 0.000000 + 3 H 1.091741 1.854495 0.000000 + 4 N 1.373032 2.087146 2.129797 0.000000 + 5 H 2.017039 2.936135 2.317193 1.032017 0.000000 + 6 H 2.136719 2.742794 2.971271 1.264490 1.783841 + 7 C 2.911218 3.460513 3.620488 2.523196 2.911225 + 8 H 3.566715 4.311284 4.069216 3.022732 3.044070 + 9 H 3.566624 3.860505 4.441041 3.083128 3.632973 + 10 O 2.509685 2.951488 3.053111 2.810422 3.305866 + 11 H 1.393972 1.889588 1.922905 2.143085 2.725424 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.379271 0.000000 + 8 H 1.964208 1.093815 0.000000 + 9 H 1.875109 1.094975 1.860285 0.000000 + 10 O 2.137283 1.353804 2.078997 2.075560 0.000000 + 11 H 2.069643 2.086957 2.815371 2.826976 1.205420 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.2841769 4.9529301 3.8498019 + Leave Link 202 at Fri Aug 9 00:35:15 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.6805728737 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690290 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.6768038447 Hartrees. + Leave Link 301 at Fri Aug 9 00:35:15 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:35:16 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:35:16 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001413 -0.000167 -0.000074 + Rot= 1.000000 -0.000022 0.000027 -0.000033 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.398176968620 + Leave Link 401 at Fri Aug 9 00:35:18 2024, MaxMem= 939524096 cpu: 16.4 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.290308012219 + DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.290308012219 IErMin= 1 ErrMin= 1.07D-03 + ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.21D-03 OVMax= 1.51D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.290824123152 Delta-E= -0.000516110934 Rises=F Damp=F + DIIS: error= 5.45D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.290824123152 IErMin= 2 ErrMin= 5.45D-04 + ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-05 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 + Coeff-Com: 0.178D+00 0.822D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.177D+00 0.823D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.45D-05 MaxDP=2.28D-03 DE=-5.16D-04 OVMax= 4.66D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.44D-05 CP: 1.00D+00 1.02D+00 + E= -210.290885304556 Delta-E= -0.000061181404 Rises=F Damp=F + DIIS: error= 3.88D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.290885304556 IErMin= 3 ErrMin= 3.88D-04 + ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-05 BMatP= 9.51D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 + Coeff-Com: -0.648D-01 0.459D+00 0.606D+00 + Coeff-En: 0.000D+00 0.240D+00 0.760D+00 + Coeff: -0.645D-01 0.458D+00 0.606D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.32D-05 MaxDP=9.09D-04 DE=-6.12D-05 OVMax= 4.21D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.13D-05 CP: 1.00D+00 1.09D+00 8.83D-01 + E= -210.290953680431 Delta-E= -0.000068375875 Rises=F Damp=F + DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.290953680431 IErMin= 4 ErrMin= 1.59D-04 + ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-06 BMatP= 6.18D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 + Coeff-Com: -0.248D-01 0.834D-02 0.186D+00 0.830D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.833D-02 0.186D+00 0.830D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=4.89D-04 DE=-6.84D-05 OVMax= 2.03D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.17D-06 CP: 1.00D+00 1.11D+00 1.02D+00 1.27D+00 + E= -210.290960120047 Delta-E= -0.000006439616 Rises=F Damp=F + DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.290960120047 IErMin= 5 ErrMin= 1.05D-04 + ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 4.21D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 + Coeff-Com: -0.184D-02-0.111D+00-0.158D-01 0.503D+00 0.626D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.184D-02-0.111D+00-0.158D-01 0.502D+00 0.626D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=6.67D-06 MaxDP=2.90D-04 DE=-6.44D-06 OVMax= 6.68D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.06D-06 CP: 1.00D+00 1.11D+00 1.10D+00 1.49D+00 1.01D+00 + E= -210.290962702893 Delta-E= -0.000002582846 Rises=F Damp=F + DIIS: error= 1.43D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.290962702893 IErMin= 6 ErrMin= 1.43D-05 + ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 1.90D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Coeff: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.97D-06 MaxDP=1.87D-04 DE=-2.58D-06 OVMax= 6.27D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.79D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.62D+00 1.23D+00 + CP: 1.40D+00 + E= -210.290963033844 Delta-E= -0.000000330952 Rises=F Damp=F + DIIS: error= 5.01D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.290963033844 IErMin= 7 ErrMin= 5.01D-06 + ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 7.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff-Com: 0.105D+01 + Coeff: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff: 0.105D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=6.09D-05 DE=-3.31D-07 OVMax= 1.42D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.06D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.29D+00 + CP: 1.58D+00 1.25D+00 + E= -210.290963059293 Delta-E= -0.000000025449 Rises=F Damp=F + DIIS: error= 2.04D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.290963059293 IErMin= 8 ErrMin= 2.04D-06 + ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 7.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff-Com: 0.323D+00 0.832D+00 + Coeff: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff: 0.323D+00 0.832D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.06D-07 MaxDP=1.77D-05 DE=-2.54D-08 OVMax= 4.69D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.28D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.21D+00 + E= -210.290963063040 Delta-E= -0.000000003747 Rises=F Damp=F + DIIS: error= 8.05D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.290963063040 IErMin= 9 ErrMin= 8.05D-07 + ErrMax= 8.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff-Com: -0.846D-01 0.169D+00 0.937D+00 + Coeff: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff: -0.846D-01 0.169D+00 0.937D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=9.85D-08 MaxDP=2.70D-06 DE=-3.75D-09 OVMax= 1.74D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.20D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.38D+00 1.29D+00 + E= -210.290963063519 Delta-E= -0.000000000479 Rises=F Damp=F + DIIS: error= 3.03D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.290963063519 IErMin=10 ErrMin= 3.03D-07 + ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-11 BMatP= 1.62D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff-Com: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Coeff: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.12D-08 MaxDP=2.64D-06 DE=-4.79D-10 OVMax= 4.97D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.08D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.45D+00 1.46D+00 1.15D+00 + E= -210.290963063590 Delta-E= -0.000000000071 Rises=F Damp=F + DIIS: error= 8.72D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.290963063590 IErMin=11 ErrMin= 8.72D-08 + ErrMax= 8.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 4.94D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff-Com: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Coeff: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.39D-08 MaxDP=2.81D-07 DE=-7.14D-11 OVMax= 1.56D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.56D-09 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.46D+00 1.51D+00 1.32D+00 + CP: 1.22D+00 + E= -210.290963063597 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 1.69D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.290963063597 IErMin=12 ErrMin= 1.69D-08 + ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-14 BMatP= 2.27D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff-Com: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Coeff: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.93D-09 MaxDP=1.09D-07 DE=-7.22D-12 OVMax= 3.55D-07 + + SCF Done: E(RwB97XD) = -210.290963064 A.U. after 12 cycles + NFock= 12 Conv=0.39D-08 -V/T= 2.0056 + KE= 2.091116347554D+02 PE=-7.489610864566D+02 EE= 2.008816847930D+02 + Leave Link 502 at Fri Aug 9 00:36:19 2024, MaxMem= 939524096 cpu: 584.5 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.21626800D+02 + + Leave Link 801 at Fri Aug 9 00:36:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:36:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:36:19 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:36:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:36:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:36:19 2024, MaxMem= 939524096 cpu: 1.4 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:36:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:36:43 2024, MaxMem= 939524096 cpu: 237.3 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.88725725D-01 4.22293847D-01-3.68722712D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003889017 0.019792722 -0.003827339 + 2 1 -0.000864264 0.001790223 -0.002118604 + 3 1 -0.002372158 0.002297021 0.002397281 + 4 7 0.003489887 -0.013174212 -0.000831482 + 5 1 -0.005430028 -0.010598057 0.008736117 + 6 1 0.001651456 -0.005374112 -0.004969876 + 7 6 0.012059646 -0.042647278 -0.004135913 + 8 1 0.001994945 -0.001335382 0.001670917 + 9 1 0.001847856 -0.001038356 -0.001621013 + 10 8 0.002640633 0.039434569 0.004349985 + 11 1 -0.011128956 0.010852863 0.000349927 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.042647278 RMS 0.011968679 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:36:43 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0013854048 + Magnitude of corrector gradient = 0.0203408437 + Magnitude of analytic gradient = 0.0687548236 + Magnitude of difference = 0.0869980187 + Angle between gradients (degrees)= 150.2200 + Pt 51 Step number 18 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000405759 + Cycle 3 NS= 96 Truncation Error = 0.000001115 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000244959 at pt 1 + Maximum DWI gradient std dev = 1.565909821 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.290963 + Corrected End Point Energy = -210.292194 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.031427 + New End-Start Dist. = 0.075768 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:36:43 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.365084 -0.539205 0.036126 + 2 1 0 1.615005 -0.995753 0.993607 + 3 1 0 1.826085 -0.984885 -0.845676 + 4 7 0 1.168042 0.820104 0.069076 + 5 1 0 1.335058 1.272590 -0.837787 + 6 1 0 -0.044297 1.030879 0.230612 + 7 6 0 -1.338563 0.532385 0.035375 + 8 1 0 -1.692849 1.050300 -0.860376 + 9 1 0 -1.767308 0.859718 0.988246 + 10 8 0 -1.127302 -0.790504 -0.088030 + 11 1 0 0.074420 -1.000578 -0.082654 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.089801 0.000000 + 3 H 1.090287 1.851386 0.000000 + 4 N 1.373911 2.086113 2.127857 0.000000 + 5 H 2.011772 2.928780 2.310274 1.027151 0.000000 + 6 H 2.118808 2.728128 2.952970 1.241083 1.761397 + 7 C 2.908267 3.460777 3.618474 2.523289 2.908361 + 8 H 3.561067 4.308768 4.065106 3.016881 3.036139 + 9 H 3.560254 3.857830 4.436024 3.076155 3.623470 + 10 O 2.508098 2.955049 3.055210 2.808442 3.298744 + 11 H 1.375786 1.879299 1.910701 2.129299 2.706793 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.400620 0.000000 + 8 H 1.976956 1.093674 0.000000 + 9 H 1.889993 1.094958 1.859911 0.000000 + 10 O 2.142864 1.345324 2.074830 2.071524 0.000000 + 11 H 2.058895 2.088164 2.816769 2.828338 1.219957 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.3518077 4.9573090 3.8573441 + Leave Link 202 at Fri Aug 9 00:36:43 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.8930519445 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690691 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.8892828754 Hartrees. + Leave Link 301 at Fri Aug 9 00:36:43 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:36:43 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:36:43 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= 0.001413 0.000167 0.000074 + Rot= 1.000000 0.000022 -0.000027 0.000033 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.397110365494 + Leave Link 401 at Fri Aug 9 00:36:45 2024, MaxMem= 939524096 cpu: 16.8 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.291326491649 + DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.291326491649 IErMin= 1 ErrMin= 1.09D-03 + ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-04 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.26D-03 OVMax= 1.54D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.291842764565 Delta-E= -0.000516272916 Rises=F Damp=F + DIIS: error= 5.55D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.291842764565 IErMin= 2 ErrMin= 5.55D-04 + ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-05 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 + Coeff-Com: 0.185D+00 0.815D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.184D+00 0.816D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.47D-05 MaxDP=2.31D-03 DE=-5.16D-04 OVMax= 4.69D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.46D-05 CP: 1.00D+00 1.02D+00 + E= -210.291904811811 Delta-E= -0.000062047246 Rises=F Damp=F + DIIS: error= 4.39D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.291904811811 IErMin= 3 ErrMin= 4.39D-04 + ErrMax= 4.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-05 BMatP= 9.82D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 + Coeff-Com: -0.647D-01 0.456D+00 0.608D+00 + Coeff-En: 0.000D+00 0.245D+00 0.755D+00 + Coeff: -0.645D-01 0.455D+00 0.609D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.34D-05 MaxDP=9.15D-04 DE=-6.20D-05 OVMax= 4.27D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.14D-05 CP: 1.00D+00 1.09D+00 8.80D-01 + E= -210.291974061439 Delta-E= -0.000069249628 Rises=F Damp=F + DIIS: error= 1.69D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.291974061439 IErMin= 4 ErrMin= 1.69D-04 + ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-06 BMatP= 6.29D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 + Coeff-Com: -0.247D-01 0.809D-02 0.185D+00 0.831D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.808D-02 0.185D+00 0.832D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=5.18D-04 DE=-6.92D-05 OVMax= 2.01D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.20D-06 CP: 1.00D+00 1.11D+00 1.01D+00 1.28D+00 + E= -210.291980421449 Delta-E= -0.000006360010 Rises=F Damp=F + DIIS: error= 9.31D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.291980421449 IErMin= 5 ErrMin= 9.31D-05 + ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 4.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Coeff: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=6.64D-06 MaxDP=2.98D-04 DE=-6.36D-06 OVMax= 6.51D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.08D-06 CP: 1.00D+00 1.11D+00 1.09D+00 1.49D+00 1.01D+00 + E= -210.291982986294 Delta-E= -0.000002564845 Rises=F Damp=F + DIIS: error= 1.40D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.291982986294 IErMin= 6 ErrMin= 1.40D-05 + ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-08 BMatP= 1.92D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Coeff: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.98D-06 MaxDP=1.97D-04 DE=-2.56D-06 OVMax= 6.19D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.86D-07 CP: 1.00D+00 1.11D+00 1.13D+00 1.62D+00 1.23D+00 + CP: 1.39D+00 + E= -210.291983312454 Delta-E= -0.000000326161 Rises=F Damp=F + DIIS: error= 5.14D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.291983312454 IErMin= 7 ErrMin= 5.14D-06 + ErrMax= 5.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-09 BMatP= 7.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.674D-01 + Coeff-Com: 0.102D+01 + Coeff: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.674D-01 + Coeff: 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.75D-07 MaxDP=5.83D-05 DE=-3.26D-07 OVMax= 1.37D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.00D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.29D+00 + CP: 1.57D+00 1.24D+00 + E= -210.291983336580 Delta-E= -0.000000024126 Rises=F Damp=F + DIIS: error= 2.19D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.291983336580 IErMin= 8 ErrMin= 2.19D-06 + ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 7.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff-Com: 0.354D+00 0.803D+00 + Coeff: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff: 0.354D+00 0.803D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.24D-07 MaxDP=2.04D-05 DE=-2.41D-08 OVMax= 4.64D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.32D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.20D+00 + E= -210.291983340509 Delta-E= -0.000000003929 Rises=F Damp=F + DIIS: error= 8.51D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.291983340509 IErMin= 9 ErrMin= 8.51D-07 + ErrMax= 8.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 1.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff-Com: -0.550D-01 0.212D+00 0.876D+00 + Coeff: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff: -0.550D-01 0.212D+00 0.876D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.47D-08 MaxDP=2.70D-06 DE=-3.93D-09 OVMax= 1.69D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.38D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.36D+00 1.24D+00 + E= -210.291983341011 Delta-E= -0.000000000502 Rises=F Damp=F + DIIS: error= 3.25D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.291983341011 IErMin=10 ErrMin= 3.25D-07 + ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 1.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff-Com: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Coeff: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.64D-08 MaxDP=3.00D-06 DE=-5.02D-10 OVMax= 5.90D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.21D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.42D+00 1.43D+00 1.42D+00 1.18D+00 + E= -210.291983341102 Delta-E= -0.000000000091 Rises=F Damp=F + DIIS: error= 8.15D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.291983341102 IErMin=11 ErrMin= 8.15D-08 + ErrMax= 8.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 4.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff-Com: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Coeff: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.34D-08 MaxDP=2.74D-07 DE=-9.11D-11 OVMax= 1.52D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.49D-09 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.44D+00 1.47D+00 1.34D+00 + CP: 1.24D+00 + E= -210.291983341109 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 1.60D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.291983341109 IErMin=12 ErrMin= 1.60D-08 + ErrMax= 1.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-14 BMatP= 1.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff-Com: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Coeff: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.79D-09 MaxDP=1.08D-07 DE=-7.28D-12 OVMax= 3.59D-07 + + SCF Done: E(RwB97XD) = -210.291983341 A.U. after 12 cycles + NFock= 12 Conv=0.38D-08 -V/T= 2.0055 + KE= 2.091443925273D+02 PE=-7.493985464187D+02 EE= 2.010728876749D+02 + Leave Link 502 at Fri Aug 9 00:37:44 2024, MaxMem= 939524096 cpu: 569.7 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.23156489D+02 + + Leave Link 801 at Fri Aug 9 00:37:44 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:37:44 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:37:44 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:37:44 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:37:45 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:37:45 2024, MaxMem= 939524096 cpu: 1.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:37:45 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:38:07 2024, MaxMem= 939524096 cpu: 224.8 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.37811367D-01 4.45726528D-01-3.68013570D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.007900949 0.013243317 -0.003258179 + 2 1 0.000201567 0.001665880 -0.001744042 + 3 1 -0.001282169 0.002278831 0.001873310 + 4 7 -0.000600539 -0.008942613 0.001123171 + 5 1 -0.004326362 -0.008371706 0.005979360 + 6 1 0.005971065 -0.004458585 -0.003961749 + 7 6 0.007480933 -0.045176643 -0.005082222 + 8 1 0.002658565 -0.000827248 0.001230677 + 9 1 0.002878236 -0.000466036 -0.001082586 + 10 8 -0.000652078 0.041749950 0.004476470 + 11 1 -0.004428269 0.009304853 0.000445791 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.045176643 RMS 0.011746798 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:38:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0002102230 + Magnitude of corrector gradient = 0.0196056474 + Magnitude of analytic gradient = 0.0674802172 + Magnitude of difference = 0.0583048392 + Angle between gradients (degrees)= 54.4475 + Pt 51 Step number 19 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000365387 + Cycle 3 NS= 96 Truncation Error = 0.000001293 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000596450 at pt -1 + Maximum DWI gradient std dev = 1.764890985 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.291983 + Corrected End Point Energy = -210.292348 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.075768 + New End-Start Dist. = 0.031427 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:38:07 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.366919 -0.538644 0.036363 + 2 1 0 1.611302 -0.997744 0.994896 + 3 1 0 1.824286 -0.987921 -0.847302 + 4 7 0 1.169023 0.819664 0.068832 + 5 1 0 1.337484 1.277550 -0.840574 + 6 1 0 -0.066382 1.033833 0.232670 + 7 6 0 -1.338125 0.537427 0.036104 + 8 1 0 -1.697981 1.049717 -0.860831 + 9 1 0 -1.773628 0.858515 0.988054 + 10 8 0 -1.126629 -0.793948 -0.088379 + 11 1 0 0.059692 -1.007627 -0.083507 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.090542 0.000000 + 3 H 1.091741 1.854495 0.000000 + 4 N 1.373032 2.087146 2.129797 0.000000 + 5 H 2.017039 2.936135 2.317193 1.032017 0.000000 + 6 H 2.136719 2.742794 2.971271 1.264490 1.783841 + 7 C 2.911218 3.460513 3.620488 2.523196 2.911225 + 8 H 3.566715 4.311284 4.069216 3.022732 3.044070 + 9 H 3.566624 3.860505 4.441041 3.083128 3.632973 + 10 O 2.509685 2.951488 3.053111 2.810422 3.305866 + 11 H 1.393972 1.889588 1.922905 2.143085 2.725424 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.379271 0.000000 + 8 H 1.964208 1.093815 0.000000 + 9 H 1.875109 1.094975 1.860285 0.000000 + 10 O 2.137283 1.353804 2.078997 2.075560 0.000000 + 11 H 2.069643 2.086957 2.815371 2.826976 1.205420 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.2841769 4.9529301 3.8498019 + Leave Link 202 at Fri Aug 9 00:38:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.6805728737 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690290 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.6768038447 Hartrees. + Leave Link 301 at Fri Aug 9 00:38:08 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:38:08 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:38:08 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001413 -0.000167 -0.000074 + Rot= 1.000000 -0.000022 0.000027 -0.000033 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.398176968620 + Leave Link 401 at Fri Aug 9 00:38:10 2024, MaxMem= 939524096 cpu: 16.6 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.290308012217 + DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.290308012217 IErMin= 1 ErrMin= 1.07D-03 + ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.21D-03 OVMax= 1.51D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.290824123150 Delta-E= -0.000516110933 Rises=F Damp=F + DIIS: error= 5.45D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.290824123150 IErMin= 2 ErrMin= 5.45D-04 + ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-05 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 + Coeff-Com: 0.178D+00 0.822D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.177D+00 0.823D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.45D-05 MaxDP=2.28D-03 DE=-5.16D-04 OVMax= 4.66D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.44D-05 CP: 1.00D+00 1.02D+00 + E= -210.290885304556 Delta-E= -0.000061181406 Rises=F Damp=F + DIIS: error= 3.88D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.290885304556 IErMin= 3 ErrMin= 3.88D-04 + ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-05 BMatP= 9.51D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 + Coeff-Com: -0.648D-01 0.459D+00 0.606D+00 + Coeff-En: 0.000D+00 0.240D+00 0.760D+00 + Coeff: -0.645D-01 0.458D+00 0.606D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.32D-05 MaxDP=9.09D-04 DE=-6.12D-05 OVMax= 4.21D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.13D-05 CP: 1.00D+00 1.09D+00 8.83D-01 + E= -210.290953680434 Delta-E= -0.000068375877 Rises=F Damp=F + DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.290953680434 IErMin= 4 ErrMin= 1.59D-04 + ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-06 BMatP= 6.18D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 + Coeff-Com: -0.248D-01 0.834D-02 0.186D+00 0.830D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.833D-02 0.186D+00 0.830D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=4.89D-04 DE=-6.84D-05 OVMax= 2.03D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.17D-06 CP: 1.00D+00 1.11D+00 1.02D+00 1.27D+00 + E= -210.290960120047 Delta-E= -0.000006439614 Rises=F Damp=F + DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.290960120047 IErMin= 5 ErrMin= 1.05D-04 + ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 4.21D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 + Coeff-Com: -0.184D-02-0.111D+00-0.158D-01 0.503D+00 0.626D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.184D-02-0.111D+00-0.158D-01 0.502D+00 0.626D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=6.67D-06 MaxDP=2.90D-04 DE=-6.44D-06 OVMax= 6.68D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.06D-06 CP: 1.00D+00 1.11D+00 1.10D+00 1.49D+00 1.01D+00 + E= -210.290962702889 Delta-E= -0.000002582841 Rises=F Damp=F + DIIS: error= 1.43D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.290962702889 IErMin= 6 ErrMin= 1.43D-05 + ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 1.90D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Coeff: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.97D-06 MaxDP=1.87D-04 DE=-2.58D-06 OVMax= 6.27D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.79D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.62D+00 1.23D+00 + CP: 1.40D+00 + E= -210.290963033842 Delta-E= -0.000000330953 Rises=F Damp=F + DIIS: error= 5.01D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.290963033842 IErMin= 7 ErrMin= 5.01D-06 + ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 7.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff-Com: 0.105D+01 + Coeff: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff: 0.105D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=6.09D-05 DE=-3.31D-07 OVMax= 1.42D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.06D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.29D+00 + CP: 1.58D+00 1.25D+00 + E= -210.290963059291 Delta-E= -0.000000025450 Rises=F Damp=F + DIIS: error= 2.04D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.290963059291 IErMin= 8 ErrMin= 2.04D-06 + ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 7.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff-Com: 0.323D+00 0.832D+00 + Coeff: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff: 0.323D+00 0.832D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.06D-07 MaxDP=1.77D-05 DE=-2.54D-08 OVMax= 4.69D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.28D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.21D+00 + E= -210.290963063037 Delta-E= -0.000000003746 Rises=F Damp=F + DIIS: error= 8.05D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.290963063037 IErMin= 9 ErrMin= 8.05D-07 + ErrMax= 8.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff-Com: -0.846D-01 0.169D+00 0.937D+00 + Coeff: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff: -0.846D-01 0.169D+00 0.937D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=9.85D-08 MaxDP=2.70D-06 DE=-3.75D-09 OVMax= 1.74D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.20D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.38D+00 1.29D+00 + E= -210.290963063515 Delta-E= -0.000000000478 Rises=F Damp=F + DIIS: error= 3.03D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.290963063515 IErMin=10 ErrMin= 3.03D-07 + ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-11 BMatP= 1.62D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff-Com: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Coeff: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.12D-08 MaxDP=2.64D-06 DE=-4.78D-10 OVMax= 4.97D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.08D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.45D+00 1.46D+00 1.15D+00 + E= -210.290963063591 Delta-E= -0.000000000076 Rises=F Damp=F + DIIS: error= 8.72D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.290963063591 IErMin=11 ErrMin= 8.72D-08 + ErrMax= 8.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 4.94D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff-Com: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Coeff: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.39D-08 MaxDP=2.81D-07 DE=-7.56D-11 OVMax= 1.56D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.56D-09 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.46D+00 1.51D+00 1.32D+00 + CP: 1.22D+00 + E= -210.290963063597 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.69D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.290963063597 IErMin=12 ErrMin= 1.69D-08 + ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-14 BMatP= 2.27D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff-Com: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Coeff: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.93D-09 MaxDP=1.09D-07 DE=-5.91D-12 OVMax= 3.55D-07 + + SCF Done: E(RwB97XD) = -210.290963064 A.U. after 12 cycles + NFock= 12 Conv=0.39D-08 -V/T= 2.0056 + KE= 2.091116347554D+02 PE=-7.489610864567D+02 EE= 2.008816847930D+02 + Leave Link 502 at Fri Aug 9 00:39:08 2024, MaxMem= 939524096 cpu: 563.8 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.21626800D+02 + + Leave Link 801 at Fri Aug 9 00:39:08 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:39:08 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:39:08 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:39:08 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:39:08 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:39:09 2024, MaxMem= 939524096 cpu: 1.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:39:09 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:39:32 2024, MaxMem= 939524096 cpu: 230.3 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.88725725D-01 4.22293847D-01-3.68722712D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003889017 0.019792722 -0.003827339 + 2 1 -0.000864264 0.001790223 -0.002118604 + 3 1 -0.002372158 0.002297021 0.002397281 + 4 7 0.003489887 -0.013174212 -0.000831482 + 5 1 -0.005430028 -0.010598057 0.008736117 + 6 1 0.001651456 -0.005374112 -0.004969876 + 7 6 0.012059646 -0.042647278 -0.004135913 + 8 1 0.001994945 -0.001335382 0.001670917 + 9 1 0.001847856 -0.001038356 -0.001621013 + 10 8 0.002640633 0.039434569 0.004349985 + 11 1 -0.011128956 0.010852863 0.000349927 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.042647278 RMS 0.011968679 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:39:32 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0013854048 + Magnitude of corrector gradient = 0.0203408437 + Magnitude of analytic gradient = 0.0687548236 + Magnitude of difference = 0.0869980187 + Angle between gradients (degrees)= 150.2200 + Pt 51 Step number 20 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000405759 + Cycle 3 NS= 96 Truncation Error = 0.000001115 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000244959 at pt 1 + Maximum DWI gradient std dev = 1.565909821 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.290963 + Corrected End Point Energy = -210.292194 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.031427 + New End-Start Dist. = 0.075768 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + Maximum number of corrector steps exceded. + Error termination via Lnk1e in /Local/ce_dana/g09/l123.exe at Fri Aug 9 00:39:32 2024. + Job cpu time: 2 days 20 hours 40 minutes 18.5 seconds. + File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 7 Scr= 1