Entering Gaussian System, Link 0=g09 Input=vdw.com Output=vdw.log Initial command: /apps/gaussian/g09/l1.exe "/project/kinetics/fmutunga/vdw/Gau-7335.inp" -scrdir="/project/kinetics/fmutunga/vdw/" Entering Link 1 = /apps/gaussian/g09/l1.exe PID= 7336. 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: EM64L-G09RevD.01 24-Apr-2013 30-Oct-2015 ****************************************** %mem=4096MB ---------------------------------------------------------------------- #P B3LYP/6-31G(d) EmpiricalDispersion=GD3BJ opt(maxcycle=10000) freq S CF(maxCycle=10000) ---------------------------------------------------------------------- 1/6=10000,14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,124=41/1,2,3; 4//1; 5/5=2,7=10000,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=10000,14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,124=41/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,7=10000,38=5/2; 7//1,2,3,16; 1/6=10000,14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Fri Oct 30 15:57:53 2015, MaxMem= 536870912 cpu: 0.1 (Enter /apps/gaussian/g09/l101.exe) ---------- vdw H2-N2O ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0 -0.03267 -0.00067 -0.00867 N 0 1.08933 0.01533 0.28833 O 0 -1.05667 -0.01467 -0.27967 H 0 3.82145 0.28817 0.98866 H 0 4.20779 -0.42121 1.60206 Add virtual bond connecting atoms H5 and H4 Dist= 1.92D+00. Add virtual bond connecting atoms H4 and N2 Dist= 5.35D+00. NAtoms= 5 NQM= 5 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 IAtWgt= 14 14 16 1 1 AtmWgt= 14.0030740 14.0030740 15.9949146 1.0078250 1.0078250 NucSpn= 2 2 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.4037610 0.0000000 2.7928460 2.7928460 AtZNuc= 7.0000000 7.0000000 8.0000000 1.0000000 1.0000000 Leave Link 101 at Fri Oct 30 15:57:53 2015, MaxMem= 536870912 cpu: 0.2 (Enter /apps/gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1608 estimate D2E/DX2 ! ! R2 R(1,3) 1.0593 estimate D2E/DX2 ! ! R3 R(2,4) 2.8336 estimate D2E/DX2 ! ! R4 R(4,5) 1.0143 estimate D2E/DX2 ! ! A1 A(2,4,5) 116.7044 estimate D2E/DX2 ! ! A2 L(2,1,3,5,-1) 180.0211 estimate D2E/DX2 ! ! A3 L(1,2,4,5,-1) 183.9882 estimate D2E/DX2 ! ! A4 L(2,1,3,5,-2) 179.8311 estimate D2E/DX2 ! ! A5 L(1,2,4,5,-2) 191.3225 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 30 15:57:54 2015, MaxMem= 536870912 cpu: 0.0 (Enter /apps/gaussian/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.032667 -0.000667 -0.008666 2 7 0 1.089333 0.015333 0.288334 3 8 0 -1.056667 -0.014667 -0.279666 4 1 0 3.821450 0.288170 0.988662 5 1 0 4.207788 -0.421211 1.602062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.160754 0.000000 3 O 1.059346 2.220099 0.000000 4 H 3.991530 2.833613 5.049395 0.000000 5 H 4.555520 3.411922 5.605414 1.014267 0.000000 Stoichiometry H2N2O Framework group C1[X(H2N2O)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.339783 -0.005758 -0.003646 2 7 0 -0.819897 -0.052175 -0.022016 3 8 0 1.398160 0.036155 0.013522 4 1 0 -3.635019 -0.366079 0.054885 5 1 0 -4.189465 0.482367 0.016571 --------------------------------------------------------------------- Rotational constants (GHZ): 1164.8558848 7.0175547 6.9778081 Leave Link 202 at Fri Oct 30 15:57:54 2015, MaxMem= 536870912 cpu: 0.0 (Enter /apps/gaussian/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 49 symmetry adapted cartesian basis functions of A symmetry. There are 49 symmetry adapted basis functions of A symmetry. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.9099383183 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 5 NActive= 5 NUniq= 5 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0027893488 Hartrees. Nuclear repulsion after empirical dispersion term = 69.9071489694 Hartrees. Leave Link 301 at Fri Oct 30 15:57:55 2015, MaxMem= 536870912 cpu: 0.1 (Enter /apps/gaussian/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= 49 RedAO= T EigKep= 9.68D-04 NBF= 49 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 49 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= 49 49 49 49 49 MxSgAt= 5 MxSgA2= 5. Leave Link 302 at Fri Oct 30 15:57:55 2015, MaxMem= 536870912 cpu: 0.1 (Enter /apps/gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 30 15:57:55 2015, MaxMem= 536870912 cpu: 0.0 (Enter /apps/gaussian/g09/l401.exe) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list used in FoFCou. Harris En= -185.763567866600 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Fri Oct 30 15:57:56 2015, MaxMem= 536870912 cpu: 0.2 (Enter /apps/gaussian/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=101679235. IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596 LenX= 436060596 LenY= 436057754 Requested convergence on RMS density matrix=1.00D-08 within**** cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -185.696447814276 DIIS: error= 4.76D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -185.696447814276 IErMin= 1 ErrMin= 4.76D-02 ErrMax= 4.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-01 BMatP= 1.01D-01 IDIUse=3 WtCom= 5.24D-01 WtEn= 4.76D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.322 Goal= None Shift= 0.000 GapD= 0.322 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.34D-02 MaxDP=1.63D-01 OVMax= 2.22D-01 Cycle 2 Pass 0 IDiag 1: E= -185.684913561752 Delta-E= 0.011534252525 Rises=F Damp=T DIIS: error= 2.40D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -185.696447814276 IErMin= 2 ErrMin= 2.40D-02 ErrMax= 2.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-02 BMatP= 1.01D-01 IDIUse=3 WtCom= 7.60D-01 WtEn= 2.40D-01 Coeff-Com: 0.366D+00 0.634D+00 Coeff-En: 0.548D+00 0.452D+00 Coeff: 0.410D+00 0.590D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=5.00D-03 MaxDP=5.98D-02 DE= 1.15D-02 OVMax= 2.14D-01 Cycle 3 Pass 0 IDiag 1: E= -185.739690800452 Delta-E= -0.054777238700 Rises=F Damp=F DIIS: error= 2.77D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -185.739690800452 IErMin= 2 ErrMin= 2.40D-02 ErrMax= 2.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-02 BMatP= 4.19D-02 IDIUse=3 WtCom= 7.23D-01 WtEn= 2.77D-01 EnCoef did 1 forward-backward iterations Coeff-Com: 0.226D+00 0.438D+00 0.336D+00 Coeff-En: 0.139D+00 0.126D+00 0.735D+00 Coeff: 0.202D+00 0.351D+00 0.447D+00 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=4.88D-03 MaxDP=6.37D-02 DE=-5.48D-02 OVMax= 9.59D-02 Cycle 4 Pass 0 IDiag 1: E= -185.756182382866 Delta-E= -0.016491582414 Rises=F Damp=F DIIS: error= 1.97D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -185.756182382866 IErMin= 4 ErrMin= 1.97D-02 ErrMax= 1.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-02 BMatP= 4.15D-02 IDIUse=3 WtCom= 8.03D-01 WtEn= 1.97D-01 Coeff-Com: 0.729D-01-0.818D-02 0.366D+00 0.569D+00 Coeff-En: 0.000D+00 0.000D+00 0.369D+00 0.631D+00 Coeff: 0.586D-01-0.657D-02 0.367D+00 0.581D+00 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=2.06D-03 MaxDP=2.48D-02 DE=-1.65D-02 OVMax= 4.68D-02 Cycle 5 Pass 0 IDiag 1: E= -185.770346556508 Delta-E= -0.014164173642 Rises=F Damp=F DIIS: error= 1.86D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -185.770346556508 IErMin= 5 ErrMin= 1.86D-03 ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-04 BMatP= 1.79D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 Coeff-Com: -0.267D-02 0.567D-02 0.888D-01 0.180D+00 0.728D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.262D-02 0.557D-02 0.872D-01 0.177D+00 0.733D+00 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=2.30D-04 MaxDP=3.77D-03 DE=-1.42D-02 OVMax= 4.65D-03 Cycle 6 Pass 0 IDiag 1: E= -185.770539109916 Delta-E= -0.000192553408 Rises=F Damp=F DIIS: error= 1.36D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -185.770539109916 IErMin= 6 ErrMin= 1.36D-04 ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 2.40D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: -0.372D-02 0.477D-02 0.180D-02 0.686D-02 0.160D+00 0.831D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.371D-02 0.476D-02 0.179D-02 0.685D-02 0.159D+00 0.831D+00 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=2.32D-05 MaxDP=2.04D-04 DE=-1.93D-04 OVMax= 2.67D-04 Cycle 7 Pass 0 IDiag 1: E= -185.770540052877 Delta-E= -0.000000942961 Rises=F Damp=F DIIS: error= 4.07D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -185.770540052877 IErMin= 7 ErrMin= 4.07D-05 ErrMax= 4.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-08 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.654D-03 0.102D-02-0.111D-02-0.429D-03 0.155D-01 0.116D+00 Coeff-Com: 0.870D+00 Coeff: -0.654D-03 0.102D-02-0.111D-02-0.429D-03 0.155D-01 0.116D+00 Coeff: 0.870D+00 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=4.08D-06 MaxDP=4.40D-05 DE=-9.43D-07 OVMax= 9.39D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -185.770539748044 Delta-E= 0.000000304833 Rises=F Damp=F DIIS: error= 6.12D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -185.770539748044 IErMin= 1 ErrMin= 6.12D-06 ErrMax= 6.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=4.08D-06 MaxDP=4.40D-05 DE= 3.05D-07 OVMax= 1.43D-05 Cycle 9 Pass 1 IDiag 1: E= -185.770539748807 Delta-E= -0.000000000763 Rises=F Damp=F DIIS: error= 4.09D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -185.770539748807 IErMin= 2 ErrMin= 4.09D-06 ErrMax= 4.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-10 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.396D+00 0.604D+00 Coeff: 0.396D+00 0.604D+00 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=7.46D-07 MaxDP=1.05D-05 DE=-7.63D-10 OVMax= 1.61D-05 Cycle 10 Pass 1 IDiag 1: E= -185.770539748524 Delta-E= 0.000000000283 Rises=F Damp=F DIIS: error= 4.26D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -185.770539748807 IErMin= 2 ErrMin= 4.09D-06 ErrMax= 4.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 7.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.584D-01 0.525D+00 0.416D+00 Coeff: 0.584D-01 0.525D+00 0.416D+00 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=5.60D-07 MaxDP=7.56D-06 DE= 2.83D-10 OVMax= 1.34D-05 Cycle 11 Pass 1 IDiag 1: E= -185.770539749261 Delta-E= -0.000000000737 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -185.770539749261 IErMin= 4 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 7.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.332D+00 0.326D+00 0.355D+00 Coeff: -0.133D-01 0.332D+00 0.326D+00 0.355D+00 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=2.05D-07 MaxDP=2.63D-06 DE=-7.37D-10 OVMax= 3.60D-06 Cycle 12 Pass 1 IDiag 1: E= -185.770539749393 Delta-E= -0.000000000132 Rises=F Damp=F DIIS: error= 5.18D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -185.770539749393 IErMin= 5 ErrMin= 5.18D-08 ErrMax= 5.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-13 BMatP= 1.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-02 0.506D-01 0.488D-01 0.670D-01 0.837D+00 Coeff: -0.306D-02 0.506D-01 0.488D-01 0.670D-01 0.837D+00 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=9.91D-09 MaxDP=2.59D-07 DE=-1.32D-10 OVMax= 1.09D-07 SCF Done: E(RB3LYP) = -185.770539749 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0068 KE= 1.845120277230D+02 PE=-5.744728824087D+02 EE= 1.342831659668D+02 Leave Link 502 at Fri Oct 30 15:57:58 2015, MaxMem= 536870912 cpu: 1.7 (Enter /apps/gaussian/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27249 -14.57528 -14.40778 -1.35767 -1.06929 Alpha occ. eigenvalues -- -0.61762 -0.60952 -0.60951 -0.46029 -0.37279 Alpha occ. eigenvalues -- -0.33081 -0.33077 Alpha virt. eigenvalues -- 0.00984 0.01104 0.03642 0.18741 0.39913 Alpha virt. eigenvalues -- 0.59004 0.59010 0.60921 0.67438 0.71321 Alpha virt. eigenvalues -- 0.73553 0.73824 0.79563 0.93253 0.94218 Alpha virt. eigenvalues -- 0.96253 1.14056 1.33440 1.33975 1.33975 Alpha virt. eigenvalues -- 1.43652 1.43653 1.69069 1.69069 1.76615 Alpha virt. eigenvalues -- 2.05140 2.05140 2.17604 2.17622 2.53199 Alpha virt. eigenvalues -- 2.95657 3.00525 3.00528 3.16036 3.49302 Alpha virt. eigenvalues -- 4.23339 4.44460 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 5.424389 0.399124 0.498750 -0.000220 -0.000002 2 N 0.399124 6.905756 -0.141964 0.002004 -0.001156 3 O 0.498750 -0.141964 8.154883 -0.000003 0.000000 4 H -0.000220 0.002004 -0.000003 0.628591 0.355693 5 H -0.000002 -0.001156 0.000000 0.355693 0.661928 Mulliken charges: 1 1 N 0.677958 2 N -0.163765 3 O -0.511666 4 H 0.013935 5 H -0.016463 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.677958 2 N -0.166292 3 O -0.511666 Electronic spatial extent (au): = 227.5773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0390 Y= -0.0087 Z= 0.0168 Tot= 1.0392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.8836 YY= -16.7092 ZZ= -17.1920 XY= -0.2654 XZ= -0.0566 YZ= -0.0274 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6220 YY= 1.5524 ZZ= 1.0696 XY= -0.2654 XZ= -0.0566 YZ= -0.0274 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.8751 YYY= 0.0651 ZZZ= -0.0193 XYY= 3.6963 XXY= 1.6126 XXZ= -0.1049 XZZ= 5.6421 YZZ= -0.0050 YYZ= 0.0091 XYZ= 0.0852 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -312.6828 YYYY= -15.1302 ZZZZ= -13.4562 XXXY= -10.7897 XXXZ= 0.8099 YYYX= 0.4636 YYYZ= -0.0103 ZZZX= 0.3492 ZZZY= -0.0083 XXYY= -47.4472 XXZZ= -54.9361 YYZZ= -4.7818 XXYZ= -0.2941 YYXZ= 0.0578 ZZXY= 0.2809 N-N= 6.990714896945D+01 E-N=-5.744728811255D+02 KE= 1.845120277230D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Oct 30 15:57:58 2015, MaxMem= 536870912 cpu: 0.1 (Enter /apps/gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Oct 30 15:57:58 2015, MaxMem= 536870912 cpu: 0.1 (Enter /apps/gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 30 15:57:58 2015, MaxMem= 536870912 cpu: 0.0 (Enter /apps/gaussian/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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 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= 2127 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 Oct 30 15:57:58 2015, MaxMem= 536870912 cpu: 0.5 (Enter /apps/gaussian/g09/l716.exe) Dipole = 4.08791909D-01-3.41481803D-03 6.62903565D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.375667729 0.005382680 0.099348148 2 7 -0.037244347 -0.000409410 -0.010018629 3 8 -0.338979436 -0.004780055 -0.089647825 4 1 0.033538894 -0.062385438 0.053801935 5 1 -0.032982840 0.062192224 -0.053483629 ------------------------------------------------------------------- Cartesian Forces: Max 0.375667729 RMS 0.139333480 Leave Link 716 at Fri Oct 30 15:57:58 2015, MaxMem= 536870912 cpu: 0.0 (Enter /apps/gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.350665930 RMS 0.121209293 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12121D+00 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 1.27302 R2 0.00000 2.24968 R3 0.00000 0.00000 0.01385 R4 0.00000 0.00000 0.00000 0.17190 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A2 0.05801 A3 0.00000 0.00230 A4 0.00000 0.00000 0.05801 A5 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01385 0.05801 0.05801 Eigenvalues --- 0.16000 0.17190 1.27302 2.24968 RFO step: Lambda=-8.42698623D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.795 Iteration 1 RMS(Cart)= 0.05721069 RMS(Int)= 0.02475720 Iteration 2 RMS(Cart)= 0.01946198 RMS(Int)= 0.00004784 Iteration 3 RMS(Cart)= 0.00004946 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 9.75D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19351 -0.03795 0.00000 -0.02222 -0.02222 2.17129 R2 2.00187 0.35067 0.00000 0.11939 0.11939 2.12126 R3 5.35475 0.00060 0.00000 0.00483 0.00483 5.35958 R4 1.91669 -0.08841 0.00000 -0.27423 -0.27423 1.64246 A1 2.03688 0.00149 0.00000 0.00486 0.00486 2.04173 A2 3.14196 -0.00029 0.00000 -0.00162 -0.00162 3.14034 A3 3.21120 -0.00015 0.00000 -0.00134 -0.00134 3.20986 A4 3.13864 0.00002 0.00000 0.00010 0.00010 3.13874 A5 3.33921 0.00000 0.00000 -0.00002 -0.00002 3.33919 Item Value Threshold Converged? Maximum Force 0.350666 0.000450 NO RMS Force 0.121209 0.000300 NO Maximum Displacement 0.097469 0.001800 NO RMS Displacement 0.074144 0.001200 NO Predicted change in Energy=-4.414985D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 30 15:57:59 2015, MaxMem= 536870912 cpu: 0.0 (Enter /apps/gaussian/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000475 -0.001668 0.002002 2 7 0 1.107204 0.005226 0.307270 3 8 0 -1.082968 -0.009130 -0.295004 4 1 0 3.840668 0.242163 1.025520 5 1 0 4.164808 -0.369632 1.550938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.148995 0.000000 3 O 1.122523 2.271518 0.000000 4 H 3.982640 2.836167 5.103833 0.000000 5 H 4.459168 3.322073 5.574640 0.869152 0.000000 Stoichiometry H2N2O Framework group C1[X(H2N2O)] Deg. of freedom 9 Full point group C1 NOp 1 RotChk: IX=0 Diff= 8.45D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.311381 -0.005982 -0.003642 2 7 0 -0.837032 -0.039263 -0.018855 3 8 0 1.433287 0.027869 0.011817 4 1 0 -3.658658 -0.318559 0.046411 5 1 0 -4.128079 0.412315 0.016529 --------------------------------------------------------------------- Rotational constants (GHZ): 1615.9124667 6.8841792 6.8566141 Leave Link 202 at Fri Oct 30 15:57:59 2015, MaxMem= 536870912 cpu: 0.0 (Enter /apps/gaussian/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 49 symmetry adapted cartesian basis functions of A symmetry. There are 49 symmetry adapted basis functions of A symmetry. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 68.3921368781 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 5 NActive= 5 NUniq= 5 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0026237733 Hartrees. Nuclear repulsion after empirical dispersion term = 68.3895131048 Hartrees. Leave Link 301 at Fri Oct 30 15:57:59 2015, MaxMem= 536870912 cpu: 0.1 (Enter /apps/gaussian/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= 49 RedAO= T EigKep= 1.04D-03 NBF= 49 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 49 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= 49 49 49 49 49 MxSgAt= 5 MxSgA2= 5. Leave Link 302 at Fri Oct 30 15:57:59 2015, MaxMem= 536870912 cpu: 0.1 (Enter /apps/gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 30 15:57:59 2015, MaxMem= 536870912 cpu: 0.0 (Enter /apps/gaussian/g09/l401.exe) Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-7336.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004153 -0.000126 0.000975 Ang= -0.49 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list used in FoFCou. Harris En= -185.817263304298 Leave Link 401 at Fri Oct 30 15:57:59 2015, MaxMem= 536870912 cpu: 0.2 (Enter /apps/gaussian/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=101679235. IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596 LenX= 436060596 LenY= 436057754 Requested convergence on RMS density matrix=1.00D-08 within**** cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -185.812378904769 DIIS: error= 1.47D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -185.812378904769 IErMin= 1 ErrMin= 1.47D-02 ErrMax= 1.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-03 BMatP= 6.55D-03 IDIUse=3 WtCom= 8.53D-01 WtEn= 1.47D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=5.51D-03 MaxDP=5.86D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -185.749250764035 Delta-E= 0.063128140734 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 4.97D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -185.812378904769 IErMin= 1 ErrMin= 1.47D-02 ErrMax= 4.97D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.91D-02 BMatP= 6.55D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.929D+00 0.709D-01 Coeff: 0.929D+00 0.709D-01 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=2.77D-03 MaxDP=3.27D-02 DE= 6.31D-02 OVMax= 8.02D-02 Cycle 3 Pass 0 IDiag 1: E= -185.818813905810 Delta-E= -0.069563141775 Rises=F Damp=F DIIS: error= 6.04D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -185.818813905810 IErMin= 3 ErrMin= 6.04D-03 ErrMax= 6.04D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.89D-03 BMatP= 6.55D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D+00 0.903D-01 0.681D+00 Coeff: 0.229D+00 0.903D-01 0.681D+00 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=1.37D-03 MaxDP=2.08D-02 DE=-6.96D-02 OVMax= 2.53D-02 Cycle 4 Pass 0 IDiag 1: E= -185.817920111197 Delta-E= 0.000893794612 Rises=F Damp=F DIIS: error= 8.88D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -185.818813905810 IErMin= 3 ErrMin= 6.04D-03 ErrMax= 8.88D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.48D-03 BMatP= 2.89D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-01 0.773D-01 0.555D+00 0.327D+00 Coeff: 0.412D-01 0.773D-01 0.555D+00 0.327D+00 Gap= 0.333 Goal= None Shift= 0.000 RMSDP=9.38D-04 MaxDP=1.14D-02 DE= 8.94D-04 OVMax= 2.24D-02 Cycle 5 Pass 0 IDiag 1: E= -185.820678279951 Delta-E= -0.002758168753 Rises=F Damp=F DIIS: error= 1.43D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -185.820678279951 IErMin= 5 ErrMin= 1.43D-03 ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.78D-05 BMatP= 2.89D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.781D-02 0.460D-02 0.923D-01 0.154D+00 0.757D+00 Coeff: -0.781D-02 0.460D-02 0.923D-01 0.154D+00 0.757D+00 Gap= 0.333 Goal= None Shift= 0.000 RMSDP=1.31D-04 MaxDP=2.02D-03 DE=-2.76D-03 OVMax= 3.23D-03 Cycle 6 Pass 0 IDiag 1: E= -185.820754108742 Delta-E= -0.000075828791 Rises=F Damp=F DIIS: error= 9.75D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -185.820754108742 IErMin= 6 ErrMin= 9.75D-05 ErrMax= 9.75D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.04D-07 BMatP= 8.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02-0.888D-03 0.995D-02 0.226D-01 0.126D+00 0.843D+00 Coeff: -0.120D-02-0.888D-03 0.995D-02 0.226D-01 0.126D+00 0.843D+00 Gap= 0.333 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=1.24D-04 DE=-7.58D-05 OVMax= 1.62D-04 Cycle 7 Pass 0 IDiag 1: E= -185.820754336473 Delta-E= -0.000000227731 Rises=F Damp=F DIIS: error= 2.69D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -185.820754336473 IErMin= 7 ErrMin= 2.69D-05 ErrMax= 2.69D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.01D-08 BMatP= 3.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-03-0.236D-03 0.470D-03 0.164D-02 0.147D-01 0.259D+00 Coeff-Com: 0.725D+00 Coeff: -0.394D-03-0.236D-03 0.470D-03 0.164D-02 0.147D-01 0.259D+00 Coeff: 0.725D+00 Gap= 0.333 Goal= None Shift= 0.000 RMSDP=3.07D-06 MaxDP=4.41D-05 DE=-2.28D-07 OVMax= 4.54D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -185.820751125603 Delta-E= 0.000003210870 Rises=F Damp=F DIIS: error= 6.45D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -185.820751125603 IErMin= 1 ErrMin= 6.45D-06 ErrMax= 6.45D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.52D-09 BMatP= 2.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.333 Goal= None Shift= 0.000 RMSDP=3.07D-06 MaxDP=4.41D-05 DE= 3.21D-06 OVMax= 4.26D-05 Cycle 9 Pass 1 IDiag 1: E= -185.820751118964 Delta-E= 0.000000006638 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -185.820751125603 IErMin= 1 ErrMin= 6.45D-06 ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-08 BMatP= 2.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.703D+00 0.297D+00 Coeff: 0.703D+00 0.297D+00 Gap= 0.333 Goal= None Shift= 0.000 RMSDP=1.81D-06 MaxDP=2.21D-05 DE= 6.64D-09 OVMax= 4.27D-05 Cycle 10 Pass 1 IDiag 1: E= -185.820751127116 Delta-E= -0.000000008152 Rises=F Damp=F DIIS: error= 4.35D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -185.820751127116 IErMin= 3 ErrMin= 4.35D-06 ErrMax= 4.35D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.15D-10 BMatP= 2.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D+00 0.215D+00 0.577D+00 Coeff: 0.208D+00 0.215D+00 0.577D+00 Gap= 0.333 Goal= None Shift= 0.000 RMSDP=5.22D-07 MaxDP=6.91D-06 DE=-8.15D-09 OVMax= 1.16D-05 Cycle 11 Pass 1 IDiag 1: E= -185.820751127713 Delta-E= -0.000000000597 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -185.820751127713 IErMin= 4 ErrMin= 2.39D-06 ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.17D-10 BMatP= 9.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-01 0.994D-01 0.412D+00 0.470D+00 Coeff: 0.186D-01 0.994D-01 0.412D+00 0.470D+00 Gap= 0.333 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=3.43D-06 DE=-5.97D-10 OVMax= 3.56D-06 Cycle 12 Pass 1 IDiag 1: E= -185.820751127869 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -185.820751127869 IErMin= 5 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.32D-12 BMatP= 2.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-02 0.259D-01 0.127D+00 0.178D+00 0.676D+00 Coeff: -0.615D-02 0.259D-01 0.127D+00 0.178D+00 0.676D+00 Gap= 0.333 Goal= None Shift= 0.000 RMSDP=3.68D-08 MaxDP=3.69D-07 DE=-1.56D-10 OVMax= 2.99D-07 Cycle 13 Pass 1 IDiag 1: E= -185.820751127870 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.88D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -185.820751127870 IErMin= 6 ErrMin= 1.88D-08 ErrMax= 1.88D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.19D-14 BMatP= 2.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-02 0.508D-02 0.273D-01 0.398D-01 0.194D+00 0.736D+00 Coeff: -0.184D-02 0.508D-02 0.273D-01 0.398D-01 0.194D+00 0.736D+00 Gap= 0.333 Goal= None Shift= 0.000 RMSDP=3.77D-09 MaxDP=6.78D-08 DE=-1.36D-12 OVMax= 5.27D-08 SCF Done: E(RB3LYP) = -185.820751128 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0084 KE= 1.842809122580D+02 PE=-5.714217998651D+02 EE= 1.329306233744D+02 Leave Link 502 at Fri Oct 30 15:58:01 2015, MaxMem= 536870912 cpu: 1.8 (Enter /apps/gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Oct 30 15:58:01 2015, MaxMem= 536870912 cpu: 0.1 (Enter /apps/gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 30 15:58:01 2015, MaxMem= 536870912 cpu: 0.0 (Enter /apps/gaussian/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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 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= 2127 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 Oct 30 15:58:02 2015, MaxMem= 536870912 cpu: 0.5 (Enter /apps/gaussian/g09/l716.exe) Dipole = 2.04017041D-01-6.81516193D-03 2.65835901D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.159152296 0.001028707 0.043848251 2 7 -0.023292828 0.000060322 -0.006652156 3 8 -0.136497924 -0.000939602 -0.037508107 4 1 0.022144402 -0.042331740 0.036262498 5 1 -0.021505946 0.042182312 -0.035950486 ------------------------------------------------------------------- Cartesian Forces: Max 0.159152296 RMS 0.060559076 Leave Link 716 at Fri Oct 30 15:58:02 2015, MaxMem= 536870912 cpu: 0.0 (Enter /apps/gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.141560629 RMS 0.051777740 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .51778D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.02D-02 DEPred=-4.41D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.14D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 1.26175 R2 0.07571 1.98447 R3 0.00008 -0.00093 0.01385 R4 -0.01665 0.09525 0.00014 0.14844 A1 0.00036 -0.00287 0.00000 0.00057 0.15999 A2 0.00011 -0.00182 0.00000 0.00023 0.00000 A3 0.00000 -0.00008 0.00000 0.00001 0.00000 A4 0.00000 0.00001 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A2 0.05801 A3 0.00000 0.00230 A4 0.00000 0.00000 0.05801 A5 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01385 0.05801 0.05801 Eigenvalues --- 0.14310 0.16002 1.25452 1.99701 RFO step: Lambda=-9.23142431D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.06924. Iteration 1 RMS(Cart)= 0.05288535 RMS(Int)= 0.09708340 Iteration 2 RMS(Cart)= 0.05235881 RMS(Int)= 0.03044239 Iteration 3 RMS(Cart)= 0.02377631 RMS(Int)= 0.00008511 Iteration 4 RMS(Cart)= 0.00006559 RMS(Int)= 0.00000001 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.75D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17129 -0.02352 -0.02376 -0.00752 -0.03128 2.14001 R2 2.12126 0.14156 0.12765 -0.03017 0.09748 2.21875 R3 5.35958 0.00068 0.00516 0.03771 0.04287 5.40245 R4 1.64246 -0.05944 -0.29322 -0.19795 -0.49117 1.15129 A1 2.04173 0.00122 0.00519 0.00625 0.01144 2.05318 A2 3.14034 0.00009 -0.00174 0.00669 0.00495 3.14528 A3 3.20986 -0.00013 -0.00143 -0.01230 -0.01373 3.19613 A4 3.13874 0.00001 0.00010 0.00006 0.00017 3.13891 A5 3.33919 0.00000 -0.00002 -0.00022 -0.00024 3.33896 Item Value Threshold Converged? Maximum Force 0.141561 0.000450 NO RMS Force 0.051778 0.000300 NO Maximum Displacement 0.175465 0.001800 NO RMS Displacement 0.122738 0.001200 NO Predicted change in Energy=-2.086468D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 30 15:58:02 2015, MaxMem= 536870912 cpu: 0.0 (Enter /apps/gaussian/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.034586 -0.005571 0.017348 2 7 0 1.122337 -0.007942 0.332342 3 8 0 -1.092377 0.000159 -0.311975 4 1 0 3.873318 0.157092 1.092538 5 1 0 4.091374 -0.276780 1.460473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.132444 0.000000 3 O 1.174109 2.306549 0.000000 4 H 3.989782 2.858852 5.162888 0.000000 5 H 4.314358 3.187496 5.485393 0.609236 0.000000 Stoichiometry H2N2O Framework group C1[X(H2N2O)] Deg. of freedom 9 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.80D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.284238 -0.002057 -0.002507 2 7 0 -0.847980 -0.021927 -0.013264 3 8 0 1.458186 0.014223 0.008221 4 1 0 -3.698803 -0.231515 0.030467 5 1 0 -4.020487 0.285615 0.014166 --------------------------------------------------------------------- Rotational constants (GHZ): 3384.9716760 6.8272491 6.8142923 Leave Link 202 at Fri Oct 30 15:58:02 2015, MaxMem= 536870912 cpu: 0.0 (Enter /apps/gaussian/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 49 symmetry adapted cartesian basis functions of A symmetry. There are 49 symmetry adapted basis functions of A symmetry. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 67.6894955401 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 5 NActive= 5 NUniq= 5 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0024151130 Hartrees. Nuclear repulsion after empirical dispersion term = 67.6870804271 Hartrees. Leave Link 301 at Fri Oct 30 15:58:02 2015, MaxMem= 536870912 cpu: 0.1 (Enter /apps/gaussian/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= 49 RedAO= T EigKep= 1.08D-03 NBF= 49 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 49 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= 49 49 49 49 49 MxSgAt= 5 MxSgA2= 5. Leave Link 302 at Fri Oct 30 15:58:02 2015, MaxMem= 536870912 cpu: 0.1 (Enter /apps/gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 30 15:58:02 2015, MaxMem= 536870912 cpu: 0.0 (Enter /apps/gaussian/g09/l401.exe) Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-7336.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.008415 -0.000076 0.001062 Ang= -0.97 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list used in FoFCou. Harris En= -185.835577322261 Leave Link 401 at Fri Oct 30 15:58:03 2015, MaxMem= 536870912 cpu: 0.2 (Enter /apps/gaussian/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=101679235. IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596 LenX= 436060596 LenY= 436057754 Requested convergence on RMS density matrix=1.00D-08 within**** cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -185.805690067663 DIIS: error= 3.72D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -185.805690067663 IErMin= 1 ErrMin= 3.72D-02 ErrMax= 3.72D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-03 BMatP= 9.90D-03 IDIUse=3 WtCom= 6.28D-01 WtEn= 3.72D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=5.98D-03 MaxDP=6.28D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -185.745027817963 Delta-E= 0.060662249701 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 4.71D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -185.805690067663 IErMin= 1 ErrMin= 3.72D-02 ErrMax= 4.71D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-01 BMatP= 9.90D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.877D+00 0.123D+00 Coeff: 0.877D+00 0.123D+00 Gap= 0.316 Goal= None Shift= 0.000 RMSDP=3.01D-03 MaxDP=3.67D-02 DE= 6.07D-02 OVMax= 9.07D-02 Cycle 3 Pass 0 IDiag 1: E= -185.816290941281 Delta-E= -0.071263123318 Rises=F Damp=F DIIS: error= 1.04D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -185.816290941281 IErMin= 3 ErrMin= 1.04D-02 ErrMax= 1.04D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.46D-03 BMatP= 9.90D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D+00 0.149D+00 0.627D+00 Coeff: 0.225D+00 0.149D+00 0.627D+00 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=1.31D-03 MaxDP=1.84D-02 DE=-7.13D-02 OVMax= 1.98D-02 Cycle 4 Pass 0 IDiag 1: E= -185.819761687294 Delta-E= -0.003470746013 Rises=F Damp=F DIIS: error= 6.01D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -185.819761687294 IErMin= 4 ErrMin= 6.01D-03 ErrMax= 6.01D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-03 BMatP= 6.46D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D+00 0.977D-01 0.432D+00 0.366D+00 Coeff: 0.104D+00 0.977D-01 0.432D+00 0.366D+00 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=7.45D-04 MaxDP=9.10D-03 DE=-3.47D-03 OVMax= 1.79D-02 Cycle 5 Pass 0 IDiag 1: E= -185.820574407227 Delta-E= -0.000812719933 Rises=F Damp=F DIIS: error= 2.61D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -185.820574407227 IErMin= 5 ErrMin= 2.61D-03 ErrMax= 2.61D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.49D-04 BMatP= 1.35D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-02 0.369D-02 0.702D-01 0.325D+00 0.598D+00 Coeff: 0.331D-02 0.369D-02 0.702D-01 0.325D+00 0.598D+00 Gap= 0.328 Goal= None Shift= 0.000 RMSDP=2.55D-04 MaxDP=3.39D-03 DE=-8.13D-04 OVMax= 6.28D-03 Cycle 6 Pass 0 IDiag 1: E= -185.820863007271 Delta-E= -0.000288600044 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -185.820863007271 IErMin= 6 ErrMin= 1.46D-04 ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.73D-07 BMatP= 3.49D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-02-0.101D-02 0.732D-02 0.665D-01 0.139D+00 0.790D+00 Coeff: -0.243D-02-0.101D-02 0.732D-02 0.665D-01 0.139D+00 0.790D+00 Gap= 0.328 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=2.33D-04 DE=-2.89D-04 OVMax= 2.45D-04 Cycle 7 Pass 0 IDiag 1: E= -185.820863602419 Delta-E= -0.000000595148 Rises=F Damp=F DIIS: error= 3.62D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -185.820863602419 IErMin= 7 ErrMin= 3.62D-05 ErrMax= 3.62D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.55D-08 BMatP= 7.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.703D-03-0.449D-03 0.277D-03 0.548D-02 0.173D-01 0.236D+00 Coeff-Com: 0.742D+00 Coeff: -0.703D-03-0.449D-03 0.277D-03 0.548D-02 0.173D-01 0.236D+00 Coeff: 0.742D+00 Gap= 0.328 Goal= None Shift= 0.000 RMSDP=5.42D-06 MaxDP=5.61D-05 DE=-5.95D-07 OVMax= 6.38D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -185.820854384445 Delta-E= 0.000009217974 Rises=F Damp=F DIIS: error= 5.27D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -185.820854384445 IErMin= 1 ErrMin= 5.27D-06 ErrMax= 5.27D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.69D-09 BMatP= 2.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.328 Goal= None Shift= 0.000 RMSDP=5.42D-06 MaxDP=5.61D-05 DE= 9.22D-06 OVMax= 3.60D-05 Cycle 9 Pass 1 IDiag 1: E= -185.820854380252 Delta-E= 0.000000004193 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -185.820854384445 IErMin= 1 ErrMin= 5.27D-06 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.08D-09 BMatP= 2.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D+00 0.343D+00 Coeff: 0.657D+00 0.343D+00 Gap= 0.328 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=2.20D-05 DE= 4.19D-09 OVMax= 4.22D-05 Cycle 10 Pass 1 IDiag 1: E= -185.820854385087 Delta-E= -0.000000004835 Rises=F Damp=F DIIS: error= 6.45D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -185.820854385087 IErMin= 1 ErrMin= 5.27D-06 ErrMax= 6.45D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.79D-09 BMatP= 2.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D+00 0.299D+00 0.497D+00 Coeff: 0.204D+00 0.299D+00 0.497D+00 Gap= 0.328 Goal= None Shift= 0.000 RMSDP=6.48D-07 MaxDP=9.42D-06 DE=-4.84D-09 OVMax= 1.51D-05 Cycle 11 Pass 1 IDiag 1: E= -185.820854386601 Delta-E= -0.000000001514 Rises=F Damp=F DIIS: error= 5.46D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -185.820854386601 IErMin= 4 ErrMin= 5.46D-07 ErrMax= 5.46D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.25D-11 BMatP= 1.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-01 0.729D-01 0.178D+00 0.735D+00 Coeff: 0.134D-01 0.729D-01 0.178D+00 0.735D+00 Gap= 0.328 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=1.29D-06 DE=-1.51D-09 OVMax= 1.40D-06 Cycle 12 Pass 1 IDiag 1: E= -185.820854386611 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 4.56D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -185.820854386611 IErMin= 5 ErrMin= 4.56D-07 ErrMax= 4.56D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.87D-12 BMatP= 2.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-02 0.297D-01 0.861D-01 0.475D+00 0.412D+00 Coeff: -0.185D-02 0.297D-01 0.861D-01 0.475D+00 0.412D+00 Gap= 0.328 Goal= None Shift= 0.000 RMSDP=3.85D-08 MaxDP=6.17D-07 DE=-9.95D-12 OVMax= 8.19D-07 Cycle 13 Pass 1 IDiag 1: E= -185.820854386619 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.94D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -185.820854386619 IErMin= 6 ErrMin= 3.94D-08 ErrMax= 3.94D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.42D-14 BMatP= 8.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-02 0.467D-02 0.158D-01 0.107D+00 0.148D+00 0.728D+00 Coeff: -0.221D-02 0.467D-02 0.158D-01 0.107D+00 0.148D+00 0.728D+00 Gap= 0.328 Goal= None Shift= 0.000 RMSDP=5.59D-09 MaxDP=9.07D-08 DE=-8.10D-12 OVMax= 6.68D-08 SCF Done: E(RB3LYP) = -185.820854387 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0079 KE= 1.843721580762D+02 PE=-5.700688883997D+02 EE= 1.321887955098D+02 Leave Link 502 at Fri Oct 30 15:58:05 2015, MaxMem= 536870912 cpu: 1.8 (Enter /apps/gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Oct 30 15:58:05 2015, MaxMem= 536870912 cpu: 0.1 (Enter /apps/gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 30 15:58:05 2015, MaxMem= 536870912 cpu: 0.0 (Enter /apps/gaussian/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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 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= 2127 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 Oct 30 15:58:05 2015, MaxMem= 536870912 cpu: 0.5 (Enter /apps/gaussian/g09/l716.exe) Dipole = 4.41270875D-02-4.28869756D-03 5.60781124D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.022711357 0.000295551 0.006261023 2 7 0.006259685 -0.000117760 0.001914468 3 8 -0.029560126 -0.000078709 -0.008432315 4 1 -0.054337387 0.107622209 -0.091346079 5 1 0.054926470 -0.107721290 0.091602904 ------------------------------------------------------------------- Cartesian Forces: Max 0.107721290 RMS 0.056234005 Leave Link 716 at Fri Oct 30 15:58:05 2015, MaxMem= 536870912 cpu: 0.0 (Enter /apps/gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.151695919 RMS 0.051650070 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .51650D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.03D-04 DEPred=-2.09D-02 R= 4.95D-03 Trust test= 4.95D-03 RLast= 5.04D-01 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 1.25745 R2 0.12146 1.63695 R3 0.00029 -0.00223 0.01385 R4 0.00660 0.09117 0.00064 0.44763 A1 0.00091 -0.00644 -0.00001 0.00155 0.15996 A2 -0.00010 -0.00107 0.00000 -0.00116 0.00000 A3 -0.00001 0.00002 0.00000 0.00004 0.00000 A4 0.00000 -0.00002 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A2 0.05802 A3 0.00000 0.00230 A4 0.00000 0.00000 0.05801 A5 0.00000 0.00000 0.00000 0.00230 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01384 0.05801 0.05802 Eigenvalues --- 0.15991 0.44069 1.22238 1.67900 RFO step: Lambda=-6.37414234D-03 EMin= 2.29998088D-03 Quartic linear search produced a step of -0.43816. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.951 Iteration 1 RMS(Cart)= 0.13927120 RMS(Int)= 0.01567743 Iteration 2 RMS(Cart)= 0.01244457 RMS(Int)= 0.00003339 Iteration 3 RMS(Cart)= 0.00003219 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.97D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14001 0.00718 0.01370 -0.01171 0.00200 2.14200 R2 2.21875 0.03074 -0.04271 0.05022 0.00751 2.22626 R3 5.40245 0.00063 -0.01878 0.20317 0.18438 5.58683 R4 1.15129 0.15170 0.21521 0.02824 0.24345 1.39474 A1 2.05318 0.00081 -0.00501 0.01287 0.00786 2.06103 A2 3.14528 -0.00067 -0.00217 0.00243 0.00026 3.14555 A3 3.19613 -0.00008 0.00602 -0.13685 -0.13083 3.06529 A4 3.13891 0.00000 -0.00007 0.00031 0.00024 3.13914 A5 3.33896 0.00000 0.00010 -0.00235 -0.00224 3.33671 Item Value Threshold Converged? Maximum Force 0.151696 0.000450 NO RMS Force 0.051650 0.000300 NO Maximum Displacement 0.197014 0.001800 NO RMS Displacement 0.145944 0.001200 NO Predicted change in Energy=-2.353649D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 30 15:58:05 2015, MaxMem= 536870912 cpu: 0.0 (Enter /apps/gaussian/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.006637 0.009723 -0.011797 2 7 0 1.098811 0.082266 0.228087 3 8 0 -1.155175 -0.061986 -0.263990 4 1 0 3.924382 0.182644 1.092097 5 1 0 4.167855 -0.345689 1.546330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.133500 0.000000 3 O 1.178084 2.311580 0.000000 4 H 4.086733 2.956423 5.263146 0.000000 5 H 4.469951 3.367483 5.629600 0.738067 0.000000 Stoichiometry H2N2O Framework group C1[X(H2N2O)] Deg. of freedom 9 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.84D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.293170 -0.020486 -0.003325 2 7 0 -0.836067 -0.117940 -0.015494 3 8 0 1.467213 0.076142 0.009726 4 1 0 -3.791108 -0.140398 0.072071 5 1 0 -4.146320 0.500249 -0.018140 --------------------------------------------------------------------- Rotational constants (GHZ): 937.4882891 6.6554341 6.6101753 Leave Link 202 at Fri Oct 30 15:58:05 2015, MaxMem= 536870912 cpu: 0.0 (Enter /apps/gaussian/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 49 symmetry adapted cartesian basis functions of A symmetry. There are 49 symmetry adapted basis functions of A symmetry. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 67.2112437514 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 5 NActive= 5 NUniq= 5 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 on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0023568089 Hartrees. Nuclear repulsion after empirical dispersion term = 67.2088869425 Hartrees. Leave Link 301 at Fri Oct 30 15:58:05 2015, MaxMem= 536870912 cpu: 0.0 (Enter /apps/gaussian/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= 49 RedAO= T EigKep= 1.10D-03 NBF= 49 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 49 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= 49 49 49 49 49 MxSgAt= 5 MxSgA2= 5. Leave Link 302 at Fri Oct 30 15:58:05 2015, MaxMem= 536870912 cpu: 0.1 (Enter /apps/gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Oct 30 15:58:06 2015, MaxMem= 536870912 cpu: 0.0 (Enter /apps/gaussian/g09/l401.exe) Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-7336.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995977 0.089603 0.000131 -0.000661 Ang= 10.28 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list used in FoFCou. Harris En= -185.841715280657 Leave Link 401 at Fri Oct 30 15:58:06 2015, MaxMem= 536870912 cpu: 0.2 (Enter /apps/gaussian/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=101679235. IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596 LenX= 436060596 LenY= 436057754 Requested convergence on RMS density matrix=1.00D-08 within**** cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -185.827589180253 DIIS: error= 1.88D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -185.827589180253 IErMin= 1 ErrMin= 1.88D-02 ErrMax= 1.88D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-03 BMatP= 6.35D-03 IDIUse=3 WtCom= 8.12D-01 WtEn= 1.88D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=5.24D-03 MaxDP=5.62D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -185.765081284243 Delta-E= 0.062507896010 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 4.99D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -185.827589180253 IErMin= 1 ErrMin= 1.88D-02 ErrMax= 4.99D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.92D-02 BMatP= 6.35D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.963D+00 0.370D-01 Coeff: 0.963D+00 0.370D-01 Gap= 0.321 Goal= None Shift= 0.000 RMSDP=2.32D-03 MaxDP=2.14D-02 DE= 6.25D-02 OVMax= 7.76D-02 Cycle 3 Pass 0 IDiag 1: E= -185.837055024658 Delta-E= -0.071973740415 Rises=F Damp=F DIIS: error= 3.57D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -185.837055024658 IErMin= 3 ErrMin= 3.57D-03 ErrMax= 3.57D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.15D-04 BMatP= 6.35D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-01 0.687D-01 0.947D+00 Coeff: -0.158D-01 0.687D-01 0.947D+00 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=4.00D-04 MaxDP=4.46D-03 DE=-7.20D-02 OVMax= 6.33D-03 Cycle 4 Pass 0 IDiag 1: E= -185.837554278206 Delta-E= -0.000499253548 Rises=F Damp=F DIIS: error= 3.37D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -185.837554278206 IErMin= 4 ErrMin= 3.37D-04 ErrMax= 3.37D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.63D-06 BMatP= 6.15D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.741D-02 0.571D-02 0.141D+00 0.861D+00 Coeff: -0.741D-02 0.571D-02 0.141D+00 0.861D+00 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=5.66D-05 MaxDP=5.91D-04 DE=-4.99D-04 OVMax= 1.05D-03 Cycle 5 Pass 0 IDiag 1: E= -185.837559992339 Delta-E= -0.000005714133 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -185.837559992339 IErMin= 5 ErrMin= 1.45D-04 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-06 BMatP= 7.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-02 0.964D-03 0.343D-01 0.344D+00 0.624D+00 Coeff: -0.309D-02 0.964D-03 0.343D-01 0.344D+00 0.624D+00 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=3.19D-05 MaxDP=4.09D-04 DE=-5.71D-06 OVMax= 7.53D-04 Cycle 6 Pass 0 IDiag 1: E= -185.837559224289 Delta-E= 0.000000768050 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -185.837559992339 IErMin= 5 ErrMin= 1.45D-04 ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.02D-06 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-02 0.778D-06 0.701D-02 0.163D+00 0.538D+00 0.294D+00 Coeff: -0.170D-02 0.778D-06 0.701D-02 0.163D+00 0.538D+00 0.294D+00 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=2.00D-05 MaxDP=2.35D-04 DE= 7.68D-07 OVMax= 4.84D-04 Cycle 7 Pass 0 IDiag 1: E= -185.837560879062 Delta-E= -0.000001654773 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -185.837560879062 IErMin= 7 ErrMin= 1.42D-05 ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.07D-09 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-03-0.199D-03-0.967D-03 0.286D-01 0.141D+00 0.952D-01 Coeff-Com: 0.736D+00 Coeff: -0.291D-03-0.199D-03-0.967D-03 0.286D-01 0.141D+00 0.952D-01 Coeff: 0.736D+00 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=1.85D-05 DE=-1.65D-06 OVMax= 1.96D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -185.837552924750 Delta-E= 0.000007954312 Rises=F Damp=F DIIS: error= 8.08D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -185.837552924750 IErMin= 1 ErrMin= 8.08D-06 ErrMax= 8.08D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.83D-09 BMatP= 2.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=1.85D-05 DE= 7.95D-06 OVMax= 2.38D-05 Cycle 9 Pass 1 IDiag 1: E= -185.837552927514 Delta-E= -0.000000002763 Rises=F Damp=F DIIS: error= 2.38D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -185.837552927514 IErMin= 2 ErrMin= 2.38D-06 ErrMax= 2.38D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.59D-10 BMatP= 2.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D+00 0.887D+00 Coeff: 0.113D+00 0.887D+00 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=6.16D-07 MaxDP=1.35D-05 DE=-2.76D-09 OVMax= 7.59D-06 Cycle 10 Pass 1 IDiag 1: E= -185.837552927503 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 2.44D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -185.837552927514 IErMin= 2 ErrMin= 2.38D-06 ErrMax= 2.44D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.94D-10 BMatP= 2.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-01 0.514D+00 0.470D+00 Coeff: 0.163D-01 0.514D+00 0.470D+00 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=4.10D-07 MaxDP=4.58D-06 DE= 1.03D-11 OVMax= 8.36D-06 Cycle 11 Pass 1 IDiag 1: E= -185.837552927623 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -185.837552927623 IErMin= 4 ErrMin= 1.82D-06 ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.60D-10 BMatP= 2.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-01 0.267D+00 0.383D+00 0.360D+00 Coeff: -0.100D-01 0.267D+00 0.383D+00 0.360D+00 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=2.67D-06 DE=-1.20D-10 OVMax= 4.79D-06 Cycle 12 Pass 1 IDiag 1: E= -185.837552927740 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 5.00D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -185.837552927740 IErMin= 5 ErrMin= 5.00D-07 ErrMax= 5.00D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-11 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.713D-02 0.155D+00 0.241D+00 0.266D+00 0.345D+00 Coeff: -0.713D-02 0.155D+00 0.241D+00 0.266D+00 0.345D+00 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=4.42D-08 MaxDP=6.68D-07 DE=-1.16D-10 OVMax= 8.59D-07 Cycle 13 Pass 1 IDiag 1: E= -185.837552927749 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.62D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -185.837552927749 IErMin= 6 ErrMin= 2.62D-08 ErrMax= 2.62D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.87D-14 BMatP= 1.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02 0.167D-01 0.282D-01 0.408D-01 0.859D-01 0.830D+00 Coeff: -0.141D-02 0.167D-01 0.282D-01 0.408D-01 0.859D-01 0.830D+00 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=4.83D-09 MaxDP=7.75D-08 DE=-9.21D-12 OVMax= 6.46D-08 SCF Done: E(RB3LYP) = -185.837552928 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0088 KE= 1.842139277296D+02 PE=-5.690797977285D+02 EE= 1.318194301286D+02 Leave Link 502 at Fri Oct 30 15:58:08 2015, MaxMem= 536870912 cpu: 1.8 (Enter /apps/gaussian/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Oct 30 15:58:08 2015, MaxMem= 536870912 cpu: 0.1 (Enter /apps/gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Oct 30 15:58:08 2015, MaxMem= 536870912 cpu: 0.0 (Enter /apps/gaussian/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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 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= 2127 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 Oct 30 15:58:08 2015, MaxMem= 536870912 cpu: 0.5 (Enter /apps/gaussian/g09/l716.exe) Dipole = 3.62504608D-02-4.87101987D-03 1.21054070D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.019197208 0.001675058 0.003830731 2 7 0.003501420 0.000144106 0.000819697 3 8 -0.023019070 -0.001701514 -0.004841464 4 1 -0.001282742 0.002088057 -0.001906080 5 1 0.001603184 -0.002205707 0.002097117 ------------------------------------------------------------------- Cartesian Forces: Max 0.023019070 RMS 0.008069077 Leave Link 716 at Fri Oct 30 15:58:08 2015, MaxMem= 536870912 cpu: 0.0 (Enter /apps/gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023581736 RMS 0.008058473 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .80585D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.67D-02 DEPred=-2.35D-02 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 4.2426D-01 9.9730D-01 Trust test= 7.09D-01 RLast= 3.32D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 1.26720 R2 0.08691 1.47778 R3 0.00083 -0.02057 0.01293 R4 -0.00049 0.00054 -0.00797 0.61598 A1 0.00117 -0.01756 -0.00059 -0.00386 0.15960 A2 -0.00050 0.00176 0.00006 0.00017 0.00004 A3 -0.00011 0.00244 0.00011 0.00128 0.00007 A4 0.00002 -0.00020 -0.00001 -0.00011 0.00000 A5 0.00000 0.00006 0.00000 0.00003 0.00000 A2 A3 A4 A5 A2 0.05803 A3 -0.00001 0.00229 A4 0.00000 0.00000 0.05801 A5 0.00000 0.00000 0.00000 0.00230 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.01253 0.05801 0.05803 Eigenvalues --- 0.15933 0.61612 1.23606 1.50946 RFO step: Lambda=-1.00993548D-03 EMin= 2.27731215D-03 Quartic linear search produced a step of 0.05096. Iteration 1 RMS(Cart)= 0.14730143 RMS(Int)= 0.04902271 Iteration 2 RMS(Cart)= 0.11527747 RMS(Int)= 0.00549992 Iteration 3 RMS(Cart)= 0.00776856 RMS(Int)= 0.00000141 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 4.08D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14200 0.00394 0.00010 0.00160 0.00170 2.14371 R2 2.22626 0.02358 0.00038 0.01827 0.01865 2.24491 R3 5.58683 0.00036 0.00940 0.14266 0.15205 5.73888 R4 1.39474 0.00340 0.01241 -0.00153 0.01088 1.40562 A1 2.06103 0.00074 0.00040 0.00756 0.00796 2.06899 A2 3.14555 -0.00075 0.00001 -0.01340 -0.01338 3.13216 A3 3.06529 -0.00014 -0.00667 -0.32678 -0.33344 2.73185 A4 3.13914 0.00002 0.00001 0.00044 0.00045 3.13959 A5 3.33671 0.00000 -0.00011 -0.00635 -0.00646 3.33025 Item Value Threshold Converged? Maximum Force 0.023582 0.000450 NO RMS Force 0.008058 0.000300 NO Maximum Displacement 0.407950 0.001800 NO RMS Displacement 0.248146 0.001200 NO Predicted change in Energy=-1.153060D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Oct 30 15:58:08 2015, MaxMem= 536870912 cpu: 0.0 (Enter /apps/gaussian/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.011207 0.047085 -0.046880 2 7 0 1.117817 0.289555 0.012209 3 8 0 -1.146598 -0.213539 -0.099785 4 1 0 3.939028 0.147219 1.127190 5 1 0 4.107783 -0.403362 1.597993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.134402 0.000000 3 O 1.187955 2.322331 0.000000 4 H 4.100761 3.036