Entering Gaussian System, Link 0=g16 Input=Pd3_PBE0.com Output=Pd3_PBE0.log Initial command: /gaussian16/g16/l1.exe "/scratch/Gau-20257.inp" -scrdir="/scratch/" Entering Link 1 = /gaussian16/g16/l1.exe PID= 20259. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: EM64L-G16RevB.01 20-Dec-2017 18-Jan-2019 ****************************************** %nprocs=6 Will use up to 6 processors via shared memory. %mem=12GB ------------------------------------------- #PBE1PBE/def2tzvpp opt freq=noraman scf=xqc ------------------------------------------- 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=44,7=202,11=2,25=1,30=1,71=1,74=-13/1,2,3; 4//1; 5/5=2,8=3,13=1,38=5/2,8; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-13/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,8=3,13=1,38=5/2,8; 7//1,2,3,16; 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 Jan 18 03:25:19 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/l101.exe) ----------------- propenyl dieniliy ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 46 0. 1.6067 0. 46 1.39145 -0.80335 0. 46 -1.39145 -0.80335 0. ITRead= 0 0 0 MicOpt= -1 -1 -1 NAtoms= 3 NQM= 3 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 IAtWgt= 106 106 106 AtmWgt= 105.9032000 105.9032000 105.9032000 NucSpn= 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 AtZNuc= 46.0000000 46.0000000 46.0000000 Leave Link 101 at Fri Jan 18 03:25:19 2019, MaxMem= 1610612736 cpu: 1.4 elap: 0.2 (Enter /gaussian16/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.7829 estimate D2E/DX2 ! ! R2 R(1,3) 2.7829 estimate D2E/DX2 ! ! R3 R(2,3) 2.7829 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jan 18 03:25:19 2019, MaxMem= 1610612736 cpu: 0.0 elap: 0.0 (Enter /gaussian16/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 0.000000 1.606704 0.000000 2 46 0 1.391447 -0.803352 0.000000 3 46 0 -1.391447 -0.803352 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Pd 0.000000 2 Pd 2.782893 0.000000 3 Pd 2.782893 2.782894 0.000000 Stoichiometry Pd3 Framework group D3H[3C2(Pd)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 0.000000 1.606704 0.000000 2 46 0 1.391446 -0.803352 0.000000 3 46 0 -1.391446 -0.803352 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2323813 1.2323813 0.6161907 Leave Link 202 at Fri Jan 18 03:25:19 2019, MaxMem= 1610612736 cpu: 0.0 elap: 0.0 (Enter /gaussian16/g16/l301.exe) Standard basis: def2TZVPP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 78 symmetry adapted cartesian basis functions of A1 symmetry. There are 32 symmetry adapted cartesian basis functions of A2 symmetry. There are 63 symmetry adapted cartesian basis functions of B1 symmetry. There are 40 symmetry adapted cartesian basis functions of B2 symmetry. There are 59 symmetry adapted basis functions of A1 symmetry. There are 27 symmetry adapted basis functions of A2 symmetry. There are 49 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. 168 basis functions, 297 primitive gaussians, 213 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 184.8293327388 Hartrees. IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 3 NActive= 3 NUniq= 1 SFac= 4.00D+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. Leave Link 301 at Fri Jan 18 03:25:19 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/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. One-electron integral symmetry used in STVInt 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 2454 LenC2= 1165 LenP2D= 2301. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 168 RedAO= T EigKep= 3.42D-03 NBF= 59 27 49 33 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 59 27 49 33 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 3 MxSgA2= 3. Leave Link 302 at Fri Jan 18 03:25:19 2019, MaxMem= 1610612736 cpu: 1.9 elap: 0.3 (Enter /gaussian16/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jan 18 03:25:19 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/l401.exe) ExpMin= 3.70D-02 ExpMax= 2.24D+01 ExpMxC= 1.80D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. 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= -384.202771261294 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A2") (E") (E") (A2') (E') (E') (A1') (A2") (E') (E') (A1') (E") (E") (A1') (E') (E') (A1") (E') (E') (E") (E") Virtual (A2') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2') (A1') (A2") (A1') (E') (E') (E') (E') (E") (E") (A2') (E') (E') (A1') (E") (E") (A2") (E') (E') (A1") (A1') (E") (E") (E') (E') (E') (E') (A2') (E') (E') (A1') (A1') (A2") (E") (E") (E') (E') (A2") (E") (E") (A2") (A2') (E") (E") (E') (E') (E') (E') (A1") (A2') (E') (E') (E") (E") (E') (E') (A1') (A2') (A1') (A1') (E") (E") (A2") (E') (E') (A1") (E') (E') (E") (E") (E') (E') (A2') (A1') (E') (E') (A1') (E') (E') (A2") (E") (E") (A1') (A2") (E') (E') (E") (E") (A2') (A1") (E") (E") (E') (E') (E') (E') (A2') (E") (E") (A2") (A1') (A2") (E') (E') (E") (E") (A1") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (A1") (E') (E') (E") (E") (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Leave Link 401 at Fri Jan 18 03:25:19 2019, MaxMem= 1610612736 cpu: 1.2 elap: 0.2 (Enter /gaussian16/g16/l502.exe) Keep R1 ints in memory in symmetry-blocked form, NReq=126200979. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1610612736 LenX= 1585089278 LenY= 1585043468 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. E= -383.532482017708 DIIS: error= 3.16D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -383.532482017708 IErMin= 1 ErrMin= 3.16D-02 ErrMax= 3.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-01 BMatP= 1.42D-01 IDIUse=3 WtCom= 6.84D-01 WtEn= 3.16D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.072 Goal= None Shift= 0.000 GapD= 0.072 DampG=0.500 DampE=0.250 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=7.63D-03 MaxDP=2.07D-01 OVMax= 1.63D-01 Cycle 2 Pass 1 IDiag 1: E= -383.560091120418 Delta-E= -0.027609102709 Rises=F Damp=T DIIS: error= 1.79D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -383.560091120418 IErMin= 2 ErrMin= 1.79D-02 ErrMax= 1.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-02 BMatP= 1.42D-01 IDIUse=3 WtCom= 8.21D-01 WtEn= 1.79D-01 Coeff-Com: -0.137D+01 0.237D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.112D+01 0.212D+01 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=3.29D-03 MaxDP=1.25D-01 DE=-2.76D-02 OVMax= 6.51D-02 Cycle 3 Pass 1 IDiag 1: E= -383.633656118148 Delta-E= -0.073564997730 Rises=F Damp=F DIIS: error= 1.26D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -383.633656118148 IErMin= 3 ErrMin= 1.26D-03 ErrMax= 1.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-04 BMatP= 5.15D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02 Coeff-Com: -0.720D-01 0.742D-01 0.998D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.711D-01 0.733D-01 0.998D+00 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=2.84D-04 MaxDP=7.04D-03 DE=-7.36D-02 OVMax= 1.47D-02 Cycle 4 Pass 1 IDiag 1: E= -383.634201906058 Delta-E= -0.000545787910 Rises=F Damp=F DIIS: error= 1.06D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -383.634201906058 IErMin= 4 ErrMin= 1.06D-03 ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-04 BMatP= 4.13D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: -0.670D-02-0.145D-01 0.344D+00 0.677D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.663D-02-0.143D-01 0.340D+00 0.681D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=5.66D-05 MaxDP=9.36D-04 DE=-5.46D-04 OVMax= 3.29D-03 Cycle 5 Pass 1 IDiag 1: E= -383.634266525108 Delta-E= -0.000064619050 Rises=F Damp=F DIIS: error= 4.81D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -383.634266525108 IErMin= 5 ErrMin= 4.81D-04 ErrMax= 4.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-05 BMatP= 1.13D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.81D-03 Coeff-Com: -0.164D-01 0.218D-01 0.276D-01 0.319D+00 0.648D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.320D-01 0.968D+00 Coeff: -0.164D-01 0.217D-01 0.275D-01 0.318D+00 0.650D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.92D-05 MaxDP=4.82D-04 DE=-6.46D-05 OVMax= 2.59D-03 Cycle 6 Pass 1 IDiag 1: E= -383.634287965677 Delta-E= -0.000021440569 Rises=F Damp=F DIIS: error= 9.40D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -383.634287965677 IErMin= 6 ErrMin= 9.40D-05 ErrMax= 9.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 2.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-02 0.472D-02-0.361D-01-0.749D-01 0.791D-01 0.103D+01 Coeff: -0.315D-02 0.472D-02-0.361D-01-0.749D-01 0.791D-01 0.103D+01 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=3.65D-04 DE=-2.14D-05 OVMax= 1.06D-03 Cycle 7 Pass 1 IDiag 1: E= -383.634290562295 Delta-E= -0.000002596618 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -383.634290562295 IErMin= 7 ErrMin= 2.12D-05 ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-08 BMatP= 1.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-02 0.166D-02-0.243D-02-0.714D-02-0.218D-01 0.106D-01 Coeff-Com: 0.102D+01 Coeff: -0.134D-02 0.166D-02-0.243D-02-0.714D-02-0.218D-01 0.106D-01 Coeff: 0.102D+01 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.77D-06 MaxDP=6.90D-05 DE=-2.60D-06 OVMax= 1.97D-04 Cycle 8 Pass 1 IDiag 1: E= -383.634290647139 Delta-E= -0.000000084844 Rises=F Damp=F DIIS: error= 3.69D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -383.634290647139 IErMin= 8 ErrMin= 3.69D-06 ErrMax= 3.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-09 BMatP= 4.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-03 0.182D-03 0.150D-02 0.390D-02-0.318D-02-0.670D-01 Coeff-Com: 0.937D-01 0.971D+00 Coeff: -0.196D-03 0.182D-03 0.150D-02 0.390D-02-0.318D-02-0.670D-01 Coeff: 0.937D-01 0.971D+00 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=6.70D-07 MaxDP=2.02D-05 DE=-8.48D-08 OVMax= 5.10D-05 Cycle 9 Pass 1 IDiag 1: E= -383.634290651337 Delta-E= -0.000000004198 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -383.634290651337 IErMin= 9 ErrMin= 2.80D-07 ErrMax= 2.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-12 BMatP= 2.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.472D-04-0.555D-04-0.753D-04 0.705D-04 0.442D-03 0.881D-03 Coeff-Com: -0.212D-01-0.523D-01 0.107D+01 Coeff: 0.472D-04-0.555D-04-0.753D-04 0.705D-04 0.442D-03 0.881D-03 Coeff: -0.212D-01-0.523D-01 0.107D+01 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=9.27D-08 MaxDP=3.09D-06 DE=-4.20D-09 OVMax= 7.90D-06 Cycle 10 Pass 1 IDiag 1: E= -383.634290651394 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -383.634290651394 IErMin=10 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-12 BMatP= 8.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D-05-0.437D-05 0.457D-04-0.219D-04-0.270D-03-0.203D-04 Coeff-Com: 0.654D-02 0.370D-03-0.237D+00 0.123D+01 Coeff: 0.442D-05-0.437D-05 0.457D-04-0.219D-04-0.270D-03-0.203D-04 Coeff: 0.654D-02 0.370D-03-0.237D+00 0.123D+01 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=2.88D-07 DE=-5.67D-11 OVMax= 1.01D-06 Cycle 11 Pass 1 IDiag 1: E= -383.634290651398 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.34D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -383.634290651398 IErMin=11 ErrMin= 3.34D-08 ErrMax= 3.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-13 BMatP= 3.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-05-0.189D-05 0.612D-06-0.330D-05 0.422D-05-0.429D-04 Coeff-Com: 0.132D-03 0.101D-02-0.527D-02-0.123D+00 0.113D+01 Coeff: 0.142D-05-0.189D-05 0.612D-06-0.330D-05 0.422D-05-0.429D-04 Coeff: 0.132D-03 0.101D-02-0.527D-02-0.123D+00 0.113D+01 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=3.01D-09 MaxDP=6.92D-08 DE=-4.55D-12 OVMax= 1.68D-07 SCF Done: E(RPBE1PBE) = -383.634290651 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 3.6465 KE= 1.449598292373D+02 PE=-1.194396409778D+03 EE= 4.809729571507D+02 Leave Link 502 at Fri Jan 18 03:25:22 2019, MaxMem= 1610612736 cpu: 18.0 elap: 3.0 (Enter /gaussian16/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Jan 18 03:25:22 2019, MaxMem= 1610612736 cpu: 0.0 elap: 0.0 (Enter /gaussian16/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A2") (E") (E") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1") (E") (E") (E') (E') (A1') Virtual (A2') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2') (A1') (A1') (A2") (E') (E') (E') (E') (E") (E") (A2') (E') (E') (A1') (E") (E") (A2") (E') (E') (A1") (A1') (E") (E") (E') (E') (E') (E') (A2') (E') (E') (A1') (A1') (E") (E") (A2") (E') (E') (A2") (E") (E") (A2') (A2") (E') (E') (E") (E") (E') (E') (A2') (A1") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1') (A1') (E") (E") (E') (E') (A2") (A1") (E') (E') (E") (E") (E') (E') (A2') (A1') (E') (E') (A1') (E') (E') (E") (E") (A2") (A1') (A2") (E') (E') (E") (E") (A2') (A1") (E') (E') (E") (E") (E') (E') (A2') (A1') (E') (E') (A2') (E') (E') (A2") (E") (E") (A1") (E") (E") (E') (E') (A1') (A2') (E') (E') (A2") (E") (E") (A1") (E") (E") (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -3.46573 -3.46523 -3.46523 -2.15012 -2.14742 Alpha occ. eigenvalues -- -2.14742 -2.14421 -2.14421 -2.14399 -2.12232 Alpha occ. eigenvalues -- -2.12185 -2.12185 -0.31401 -0.28148 -0.27464 Alpha occ. eigenvalues -- -0.27464 -0.27001 -0.26533 -0.26533 -0.25903 Alpha occ. eigenvalues -- -0.25903 -0.24238 -0.24049 -0.24049 -0.23563 Alpha occ. eigenvalues -- -0.23563 -0.20342 Alpha virt. eigenvalues -- -0.16124 -0.07578 -0.07578 -0.01449 0.00027 Alpha virt. eigenvalues -- 0.01506 0.01506 0.04891 0.04891 0.07660 Alpha virt. eigenvalues -- 0.07660 0.09025 0.13582 0.15908 0.17116 Alpha virt. eigenvalues -- 0.18113 0.18113 0.19901 0.19901 0.23033 Alpha virt. eigenvalues -- 0.23033 0.29136 0.34469 0.34469 0.35851 Alpha virt. eigenvalues -- 0.39092 0.39092 0.40322 0.47751 0.47751 Alpha virt. eigenvalues -- 0.51311 0.54125 0.56389 0.56389 0.56882 Alpha virt. eigenvalues -- 0.56882 0.64900 0.64900 0.68482 1.38199 Alpha virt. eigenvalues -- 1.38199 1.41954 1.42157 1.46222 1.46222 Alpha virt. eigenvalues -- 1.46314 1.46978 1.46978 1.49350 1.49545 Alpha virt. eigenvalues -- 1.49545 1.50263 1.50395 1.50549 1.50549 Alpha virt. eigenvalues -- 1.50709 1.50709 1.52681 1.52681 1.55715 Alpha virt. eigenvalues -- 1.55887 1.61142 1.61142 1.62690 1.62690 Alpha virt. eigenvalues -- 1.62720 1.63360 1.63360 1.78460 1.85925 Alpha virt. eigenvalues -- 1.90350 1.91313 1.91313 1.94095 1.94095 Alpha virt. eigenvalues -- 1.94456 1.95660 1.96060 1.96060 1.98294 Alpha virt. eigenvalues -- 1.98294 2.07280 2.07280 2.09740 2.20049 Alpha virt. eigenvalues -- 2.43130 2.43130 4.40677 4.43140 4.43140 Alpha virt. eigenvalues -- 4.44690 4.44690 4.44897 4.45982 4.47398 Alpha virt. eigenvalues -- 4.47518 4.47518 4.48383 4.48383 4.48915 Alpha virt. eigenvalues -- 4.52274 4.53330 4.53330 4.55117 4.55117 Alpha virt. eigenvalues -- 4.67490 4.67490 4.69306 5.01162 5.01344 Alpha virt. eigenvalues -- 5.01344 5.01433 5.01982 5.01982 5.02392 Alpha virt. eigenvalues -- 5.02440 5.02440 5.02500 5.02510 5.02510 Alpha virt. eigenvalues -- 5.03232 5.03232 5.03517 5.03659 5.03748 Alpha virt. eigenvalues -- 5.03748 5.03751 5.03879 5.03879 5.03959 Alpha virt. eigenvalues -- 5.03976 5.03976 5.04010 5.04507 5.04507 Alpha virt. eigenvalues -- 31.50243 31.84539 31.84539 106.58339 106.69624 Alpha virt. eigenvalues -- 106.69624 Condensed to atoms (all electrons): 1 2 3 1 Pd 17.658587 0.170706 0.170706 2 Pd 0.170706 17.658587 0.170706 3 Pd 0.170706 0.170706 17.658587 Mulliken charges: 1 1 Pd -0.000000 2 Pd -0.000000 3 Pd -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Pd -0.000000 2 Pd -0.000000 3 Pd -0.000000 Electronic spatial extent (au): = 620.8040 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7102 YY= -51.7102 ZZ= -62.0113 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4337 YY= 3.4337 ZZ= -6.8674 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 9.3368 ZZZ= -0.0000 XYY= 0.0000 XXY= -9.3368 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -467.7397 YYYY= -467.7397 ZZZZ= -83.6396 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -155.9132 XXZZ= -100.4421 YYZZ= -100.4421 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.848293327388D+02 E-N=-1.194396405068D+03 KE= 1.449598292373D+02 Symmetry A1 KE= 5.432422981416D+01 Symmetry A2 KE= 2.376016393495D+01 Symmetry B1 KE= 3.834925076523D+01 Symmetry B2 KE= 2.852618472295D+01 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jan 18 03:25:23 2019, MaxMem= 1610612736 cpu: 0.7 elap: 0.1 (Enter /gaussian16/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 2454 LenC2= 1165 LenP2D= 2301. LDataN: DoStor=T MaxTD1= 9 Len= 602 Leave Link 701 at Fri Jan 18 03:25:23 2019, MaxMem= 1610612736 cpu: 5.2 elap: 0.9 (Enter /gaussian16/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jan 18 03:25:23 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1 IDoP0=0 IntGTp=1. 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 Petite list used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Leave Link 703 at Fri Jan 18 03:25:26 2019, MaxMem= 1610612736 cpu: 17.6 elap: 2.9 (Enter /gaussian16/g16/l716.exe) Dipole = 7.10542736D-15-7.10542736D-15-3.58290678D-35 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 46 -0.000000008 -0.047087291 -0.000000000 2 46 -0.040778786 0.023543652 0.000000000 3 46 0.040778794 0.023543639 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.047087291 RMS 0.027185860 Leave Link 716 at Fri Jan 18 03:25:26 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027185860 RMS 0.027185860 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27186D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R1 0.07205 R2 0.00000 0.07205 R3 0.00000 0.00000 0.07205 ITU= 0 Eigenvalues --- 0.07205 0.07205 0.07205 RFO step: Lambda=-2.32616722D-02 EMin= 7.20545014D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.10000000 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.00D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 3.52D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.25891 -0.02719 0.00000 -0.17321 -0.17321 5.08570 R2 5.25891 -0.02719 0.00000 -0.17321 -0.17321 5.08570 R3 5.25891 -0.02719 0.00000 -0.17321 -0.17321 5.08570 Item Value Threshold Converged? Maximum Force 0.027186 0.000450 NO RMS Force 0.027186 0.000300 NO Maximum Displacement 0.100000 0.001800 NO RMS Displacement 0.100000 0.001200 NO Predicted change in Energy=-1.088373D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jan 18 03:25:26 2019, MaxMem= 1610612736 cpu: 0.0 elap: 0.0 (Enter /gaussian16/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 0.000000 1.553786 0.000000 2 46 0 1.345618 -0.776893 0.000000 3 46 0 -1.345619 -0.776893 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Pd 0.000000 2 Pd 2.691237 0.000000 3 Pd 2.691237 2.691237 0.000000 Stoichiometry Pd3 Framework group D3H[3C2(Pd)] Deg. of freedom 1 Full point group D3H NOp 12 RotChk: IX=0 Diff= 9.42D-16 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 0.000000 1.553786 0.000000 2 46 0 1.345618 -0.776893 0.000000 3 46 0 -1.345618 -0.776893 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3177538 1.3177538 0.6588769 Leave Link 202 at Fri Jan 18 03:25:26 2019, MaxMem= 1610612736 cpu: 0.0 elap: 0.0 (Enter /gaussian16/g16/l301.exe) Standard basis: def2TZVPP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 78 symmetry adapted cartesian basis functions of A1 symmetry. There are 32 symmetry adapted cartesian basis functions of A2 symmetry. There are 63 symmetry adapted cartesian basis functions of B1 symmetry. There are 40 symmetry adapted cartesian basis functions of B2 symmetry. There are 59 symmetry adapted basis functions of A1 symmetry. There are 27 symmetry adapted basis functions of A2 symmetry. There are 49 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. 168 basis functions, 297 primitive gaussians, 213 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 191.1241154977 Hartrees. IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 3 NActive= 3 NUniq= 1 SFac= 4.00D+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. Leave Link 301 at Fri Jan 18 03:25:26 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/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. One-electron integral symmetry used in STVInt 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 2454 LenC2= 1165 LenP2D= 2307. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 168 RedAO= T EigKep= 2.90D-03 NBF= 59 27 49 33 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 59 27 49 33 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 3 MxSgA2= 3. Leave Link 302 at Fri Jan 18 03:25:27 2019, MaxMem= 1610612736 cpu: 1.9 elap: 0.3 (Enter /gaussian16/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jan 18 03:25:27 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/l401.exe) Initial guess from the checkpoint file: "/scratch/Gau-20259.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A2") (E") (E") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1") (E") (E") (E') (E') (A1') Virtual (A2') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2') (A1') (A1') (A2") (E') (E') (E') (E') (E") (E") (A2') (E') (E') (A1') (E") (E") (A2") (E') (E') (A1") (A1') (E") (E") (E') (E') (E') (E') (A2') (E') (E') (A1') (A1') (E") (E") (A2") (E') (E') (A2") (E") (E") (A2') (A2") (E') (E') (E") (E") (E') (E') (A2') (A1") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1') (A1') (E") (E") (E') (E') (A2") (A1") (E') (E') (E") (E") (E') (E') (A2') (A1') (E') (E') (A1') (E') (E') (E") (E") (A2") (A1') (A2") (E') (E') (E") (E") (A2') (A1") (E') (E') (E") (E") (E') (E') (A2') (A1') (E') (E') (A2') (E') (E') (A2") (E") (E") (A1") (E") (E") (E') (E') (A1') (A2') (E') (E') (A2") (E") (E") (A1") (E") (E") (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Generating alternative initial guess. ExpMin= 3.70D-02 ExpMax= 2.24D+01 ExpMxC= 1.80D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. 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= -384.214113390840 Leave Link 401 at Fri Jan 18 03:25:27 2019, MaxMem= 1610612736 cpu: 1.4 elap: 0.2 (Enter /gaussian16/g16/l502.exe) Keep R1 ints in memory in symmetry-blocked form, NReq=126200979. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1610612736 LenX= 1585089278 LenY= 1585043468 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. E= -383.646987432631 DIIS: error= 2.27D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -383.646987432631 IErMin= 1 ErrMin= 2.27D-02 ErrMax= 2.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-02 BMatP= 1.28D-02 IDIUse=3 WtCom= 7.73D-01 WtEn= 2.27D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=4.59D-03 MaxDP=1.84D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -383.543319858415 Delta-E= 0.103667574216 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.17D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -383.646987432631 IErMin= 1 ErrMin= 2.27D-02 ErrMax= 3.17D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.44D-01 BMatP= 1.28D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.909D+00 0.910D-01 Coeff: 0.909D+00 0.910D-01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.81D-04 MaxDP=7.77D-03 DE= 1.04D-01 OVMax= 8.60D-03 Cycle 3 Pass 1 IDiag 1: E= -383.646552908781 Delta-E= -0.103233050366 Rises=F Damp=F DIIS: error= 3.99D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -383.646987432631 IErMin= 3 ErrMin= 3.99D-03 ErrMax= 3.99D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.82D-03 BMatP= 1.28D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-01 0.896D-01 0.884D+00 Coeff: 0.269D-01 0.896D-01 0.884D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.83D-04 MaxDP=6.66D-03 DE=-1.03D-01 OVMax= 1.10D-02 Cycle 4 Pass 1 IDiag 1: E= -383.647525048735 Delta-E= -0.000972139953 Rises=F Damp=F DIIS: error= 1.52D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -383.647525048735 IErMin= 4 ErrMin= 1.52D-03 ErrMax= 1.52D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.99D-04 BMatP= 1.82D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.379D-01 0.431D+00 0.532D+00 Coeff: -0.118D-02 0.379D-01 0.431D+00 0.532D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=8.78D-05 MaxDP=1.61D-03 DE=-9.72D-04 OVMax= 6.13D-03 Cycle 5 Pass 1 IDiag 1: E= -383.647701544471 Delta-E= -0.000176495736 Rises=F Damp=F DIIS: error= 4.47D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -383.647701544471 IErMin= 5 ErrMin= 4.47D-04 ErrMax= 4.47D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.88D-05 BMatP= 2.99D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.665D-04 0.340D-02 0.707D-01 0.229D+00 0.697D+00 Coeff: 0.665D-04 0.340D-02 0.707D-01 0.229D+00 0.697D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=3.08D-04 DE=-1.76D-04 OVMax= 9.17D-04 Cycle 6 Pass 1 IDiag 1: E= -383.647713264518 Delta-E= -0.000011720047 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -383.647713264518 IErMin= 6 ErrMin= 1.28D-05 ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.85D-08 BMatP= 1.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-04-0.527D-03-0.104D-02-0.393D-03 0.110D-01 0.991D+00 Coeff: 0.216D-04-0.527D-03-0.104D-02-0.393D-03 0.110D-01 0.991D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=4.08D-06 MaxDP=8.89D-05 DE=-1.17D-05 OVMax= 2.83D-04 Cycle 7 Pass 1 IDiag 1: E= -383.647713454937 Delta-E= -0.000000190419 Rises=F Damp=F DIIS: error= 3.55D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -383.647713454937 IErMin= 7 ErrMin= 3.55D-06 ErrMax= 3.55D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.26D-09 BMatP= 4.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D-05 0.425D-04-0.644D-03-0.664D-02-0.277D-01-0.121D+00 Coeff-Com: 0.116D+01 Coeff: 0.517D-05 0.425D-04-0.644D-03-0.664D-02-0.277D-01-0.121D+00 Coeff: 0.116D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=3.82D-05 DE=-1.90D-07 OVMax= 9.96D-05 Cycle 8 Pass 1 IDiag 1: E= -383.647713471576 Delta-E= -0.000000016639 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -383.647713471576 IErMin= 8 ErrMin= 1.69D-06 ErrMax= 1.69D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.98D-10 BMatP= 3.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-05 0.146D-04-0.513D-03-0.195D-03-0.187D-03-0.287D-01 Coeff-Com: -0.496D-01 0.108D+01 Coeff: -0.123D-05 0.146D-04-0.513D-03-0.195D-03-0.187D-03-0.287D-01 Coeff: -0.496D-01 0.108D+01 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.84D-07 MaxDP=7.89D-06 DE=-1.66D-08 OVMax= 1.64D-05 Cycle 9 Pass 1 IDiag 1: E= -383.647713472242 Delta-E= -0.000000000666 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -383.647713472242 IErMin= 9 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D-12 BMatP= 3.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-06-0.185D-05-0.297D-05 0.127D-03 0.525D-03 0.315D-02 Coeff-Com: -0.269D-01 0.239D-01 0.999D+00 Coeff: 0.328D-06-0.185D-05-0.297D-05 0.127D-03 0.525D-03 0.315D-02 Coeff: -0.269D-01 0.239D-01 0.999D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=8.10D-07 DE=-6.66D-10 OVMax= 1.70D-06 Cycle 10 Pass 1 IDiag 1: E= -383.647713472257 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 4.56D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -383.647713472257 IErMin=10 ErrMin= 4.56D-08 ErrMax= 4.56D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.69D-13 BMatP= 1.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-07-0.188D-06 0.354D-04 0.190D-04 0.117D-03 0.158D-02 Coeff-Com: -0.106D-02-0.469D-01 0.976D-01 0.949D+00 Coeff: -0.135D-07-0.188D-06 0.354D-04 0.190D-04 0.117D-03 0.158D-02 Coeff: -0.106D-02-0.469D-01 0.976D-01 0.949D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=6.80D-09 MaxDP=1.45D-07 DE=-1.51D-11 OVMax= 4.55D-07 SCF Done: E(RPBE1PBE) = -383.647713472 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 3.6468 KE= 1.449470467934D+02 PE=-1.206911942476D+03 EE= 4.871930667125D+02 Leave Link 502 at Fri Jan 18 03:25:30 2019, MaxMem= 1610612736 cpu: 17.8 elap: 3.0 (Enter /gaussian16/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Jan 18 03:25:30 2019, MaxMem= 1610612736 cpu: 0.0 elap: 0.0 (Enter /gaussian16/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 2454 LenC2= 1165 LenP2D= 2307. LDataN: DoStor=T MaxTD1= 9 Len= 602 Leave Link 701 at Fri Jan 18 03:25:31 2019, MaxMem= 1610612736 cpu: 5.1 elap: 0.9 (Enter /gaussian16/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jan 18 03:25:31 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1 IDoP0=0 IntGTp=1. 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 Petite list used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Leave Link 703 at Fri Jan 18 03:25:34 2019, MaxMem= 1610612736 cpu: 17.8 elap: 3.0 (Enter /gaussian16/g16/l716.exe) Dipole = 7.10542736D-15 3.55271368D-15-7.49777728D-34 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 46 -0.000000007 -0.041790200 -0.000000000 2 46 -0.036191371 0.020895106 0.000000000 3 46 0.036191378 0.020895094 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.041790200 RMS 0.024127583 Leave Link 716 at Fri Jan 18 03:25:34 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Red2BG is reusing G-inverse. Internal Forces: Max 0.024127583 RMS 0.024127583 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24128D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.34D-02 DEPred=-1.09D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.23D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R1 0.05392 R2 -0.01813 0.05392 R3 -0.01813 -0.01813 0.05392 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11547005 RMS(Int)= 0.14641016 Iteration 2 RMS(Cart)= 0.08452995 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.00D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 1.40D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.08570 -0.02413 -0.34641 0.00000 -0.34641 4.73929 R2 5.08570 -0.02413 -0.34641 0.00000 -0.34641 4.73929 R3 5.08570 -0.02413 -0.34641 0.00000 -0.34641 4.73929 Item Value Threshold Converged? Maximum Force 0.024128 0.000450 NO RMS Force 0.024128 0.000300 NO Maximum Displacement 0.200000 0.001800 NO RMS Displacement 0.200000 0.001200 NO Predicted change in Energy=-2.189587D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jan 18 03:25:34 2019, MaxMem= 1610612736 cpu: 0.0 elap: 0.0 (Enter /gaussian16/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 0.000000 1.447951 0.000000 2 46 0 1.253962 -0.723976 0.000000 3 46 0 -1.253962 -0.723975 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Pd 0.000000 2 Pd 2.507924 0.000000 3 Pd 2.507924 2.507924 0.000000 Stoichiometry Pd3 Framework group D3H[3C2(Pd)] Deg. of freedom 1 Full point group D3H NOp 12 RotChk: IX=0 Diff= 7.07D-16 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 0.000000 1.447951 0.000000 2 46 0 1.253962 -0.723975 0.000000 3 46 0 -1.253962 -0.723975 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5174320 1.5174320 0.7587160 Leave Link 202 at Fri Jan 18 03:25:34 2019, MaxMem= 1610612736 cpu: 0.0 elap: 0.0 (Enter /gaussian16/g16/l301.exe) Standard basis: def2TZVPP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 78 symmetry adapted cartesian basis functions of A1 symmetry. There are 32 symmetry adapted cartesian basis functions of A2 symmetry. There are 63 symmetry adapted cartesian basis functions of B1 symmetry. There are 40 symmetry adapted cartesian basis functions of B2 symmetry. There are 59 symmetry adapted basis functions of A1 symmetry. There are 27 symmetry adapted basis functions of A2 symmetry. There are 49 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. 168 basis functions, 297 primitive gaussians, 213 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 205.0939995316 Hartrees. IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 3 NActive= 3 NUniq= 1 SFac= 4.00D+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. Leave Link 301 at Fri Jan 18 03:25:34 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/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. One-electron integral symmetry used in STVInt 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 2454 LenC2= 1165 LenP2D= 2307. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 168 RedAO= T EigKep= 2.02D-03 NBF= 59 27 49 33 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 59 27 49 33 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 3 MxSgA2= 3. Leave Link 302 at Fri Jan 18 03:25:34 2019, MaxMem= 1610612736 cpu: 2.0 elap: 0.3 (Enter /gaussian16/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jan 18 03:25:34 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/l401.exe) Initial guess from the checkpoint file: "/scratch/Gau-20259.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A2") (E") (E") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1") (E") (E") (E') (E') (A1') Virtual (A2') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2') (A1') (A1') (A2") (E') (E') (E') (E') (E") (E") (A2') (E') (E') (A1') (E") (E") (A2") (E') (E') (A1") (A1') (E") (E") (E') (E') (E') (E') (A2') (E') (E') (A1') (A1') (A2") (E") (E") (E') (E') (A2") (E") (E") (E') (E') (A2") (A2') (E") (E") (E') (E') (A2') (A1") (A1') (E') (E') (E") (E") (E') (E') (A2') (A1') (A1') (E") (E") (A2") (E') (E') (E') (E') (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (A1') (E') (E') (A2") (E") (E") (A1') (A2") (E') (E') (E") (E") (A2') (A1") (E') (E') (E") (E") (E') (E') (A2') (A1') (E') (E') (A2') (E') (E') (A2") (E") (E") (E") (E") (A1") (E') (E') (A1') (A2") (E') (E') (E") (E") (A1") (A1') (E") (E") (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Generating alternative initial guess. ExpMin= 3.70D-02 ExpMax= 2.24D+01 ExpMxC= 1.80D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. 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= -384.229937524439 Leave Link 401 at Fri Jan 18 03:25:35 2019, MaxMem= 1610612736 cpu: 1.5 elap: 0.2 (Enter /gaussian16/g16/l502.exe) Keep R1 ints in memory in symmetry-blocked form, NReq=126200979. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1610612736 LenX= 1585089278 LenY= 1585043468 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. E= -383.661931607397 DIIS: error= 5.91D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -383.661931607397 IErMin= 1 ErrMin= 5.91D-02 ErrMax= 5.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-02 BMatP= 7.51D-02 IDIUse=3 WtCom= 4.09D-01 WtEn= 5.91D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=5.92D-03 MaxDP=2.60D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -383.555056207652 Delta-E= 0.106875399745 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.07D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -383.661931607397 IErMin= 2 ErrMin= 3.07D-02 ErrMax= 3.07D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.48D-01 BMatP= 7.51D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.658D+00 0.342D+00 Coeff: 0.658D+00 0.342D+00 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=9.62D-04 MaxDP=2.29D-02 DE= 1.07D-01 OVMax= 3.02D-02 Cycle 3 Pass 1 IDiag 1: E= -383.644854711712 Delta-E= -0.089798504060 Rises=F Damp=F DIIS: error= 1.57D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -383.661931607397 IErMin= 3 ErrMin= 1.57D-02 ErrMax= 1.57D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.40D-02 BMatP= 7.51D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-01 0.302D+00 0.654D+00 Coeff: 0.435D-01 0.302D+00 0.654D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=1.10D-03 MaxDP=2.71D-02 DE=-8.98D-02 OVMax= 3.47D-02 Cycle 4 Pass 1 IDiag 1: E= -383.665329597753 Delta-E= -0.020474886041 Rises=F Damp=F DIIS: error= 3.61D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -383.665329597753 IErMin= 4 ErrMin= 3.61D-03 ErrMax= 3.61D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-03 BMatP= 3.40D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.861D-03 0.114D+00 0.264D+00 0.624D+00 Coeff: -0.861D-03 0.114D+00 0.264D+00 0.624D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.24D-04 MaxDP=4.06D-03 DE=-2.05D-02 OVMax= 1.44D-02 Cycle 5 Pass 1 IDiag 1: E= -383.666040359125 Delta-E= -0.000710761372 Rises=F Damp=F DIIS: error= 1.74D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -383.666040359125 IErMin= 5 ErrMin= 1.74D-03 ErrMax= 1.74D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.97D-04 BMatP= 1.50D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.637D-03 0.128D-01 0.302D-01 0.315D+00 0.641D+00 Coeff: 0.637D-03 0.128D-01 0.302D-01 0.315D+00 0.641D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=8.28D-05 MaxDP=1.75D-03 DE=-7.11D-04 OVMax= 4.10D-03 Cycle 6 Pass 1 IDiag 1: E= -383.666228524620 Delta-E= -0.000188165495 Rises=F Damp=F DIIS: error= 6.54D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -383.666228524620 IErMin= 6 ErrMin= 6.54D-05 ErrMax= 6.54D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.08D-07 BMatP= 2.97D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.638D-05-0.163D-02-0.247D-02-0.646D-02 0.276D-01 0.983D+00 Coeff: 0.638D-05-0.163D-02-0.247D-02-0.646D-02 0.276D-01 0.983D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=3.75D-04 DE=-1.88D-04 OVMax= 1.36D-03 Cycle 7 Pass 1 IDiag 1: E= -383.666232346939 Delta-E= -0.000003822319 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -383.666232346939 IErMin= 7 ErrMin= 1.83D-05 ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.56D-08 BMatP= 9.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-04-0.651D-04-0.513D-03-0.110D-01-0.332D-01-0.576D-01 Coeff-Com: 0.110D+01 Coeff: 0.219D-04-0.651D-04-0.513D-03-0.110D-01-0.332D-01-0.576D-01 Coeff: 0.110D+01 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.54D-06 MaxDP=1.65D-04 DE=-3.82D-06 OVMax= 5.10D-04 Cycle 8 Pass 1 IDiag 1: E= -383.666232708456 Delta-E= -0.000000361516 Rises=F Damp=F DIIS: error= 7.99D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -383.666232708456 IErMin= 8 ErrMin= 7.99D-06 ErrMax= 7.99D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.45D-09 BMatP= 7.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-05 0.119D-03-0.283D-03-0.856D-03-0.289D-02-0.552D-01 Coeff-Com: 0.243D-01 0.103D+01 Coeff: -0.460D-05 0.119D-03-0.283D-03-0.856D-03-0.289D-02-0.552D-01 Coeff: 0.243D-01 0.103D+01 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=3.75D-05 DE=-3.62D-07 OVMax= 1.09D-04 Cycle 9 Pass 1 IDiag 1: E= -383.666232725745 Delta-E= -0.000000017289 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -383.666232725745 IErMin= 9 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.74D-10 BMatP= 8.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-06-0.605D-06-0.675D-04 0.260D-03 0.607D-03 0.655D-03 Coeff-Com: -0.258D-01 0.596D-01 0.965D+00 Coeff: 0.126D-06-0.605D-06-0.675D-04 0.260D-03 0.607D-03 0.655D-03 Coeff: -0.258D-01 0.596D-01 0.965D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=4.91D-06 DE=-1.73D-08 OVMax= 9.21D-06 Cycle 10 Pass 1 IDiag 1: E= -383.666232726029 Delta-E= -0.000000000284 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -383.666232726029 IErMin=10 ErrMin= 2.92D-07 ErrMax= 2.92D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-11 BMatP= 1.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.659D-07-0.174D-05 0.329D-04 0.298D-04 0.143D-03 0.185D-02 Coeff-Com: -0.633D-03-0.426D-01-0.242D-01 0.107D+01 Coeff: 0.659D-07-0.174D-05 0.329D-04 0.298D-04 0.143D-03 0.185D-02 Coeff: -0.633D-03-0.426D-01-0.242D-01 0.107D+01 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.53D-08 MaxDP=1.09D-06 DE=-2.84D-10 OVMax= 3.39D-06 Cycle 11 Pass 1 IDiag 1: E= -383.666232726049 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 4.08D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -383.666232726049 IErMin=11 ErrMin= 4.08D-08 ErrMax= 4.08D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.31D-13 BMatP= 1.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.562D-08 0.321D-06-0.754D-05-0.165D-04-0.573D-04-0.336D-03 Coeff-Com: 0.922D-03 0.711D-02-0.224D-01-0.219D+00 0.123D+01 Coeff: 0.562D-08 0.321D-06-0.754D-05-0.165D-04-0.573D-04-0.336D-03 Coeff: 0.922D-03 0.711D-02-0.224D-01-0.219D+00 0.123D+01 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=9.82D-09 MaxDP=2.58D-07 DE=-2.06D-11 OVMax= 7.01D-07 SCF Done: E(RPBE1PBE) = -383.666232726 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 3.6463 KE= 1.449830201292D+02 PE=-1.234677209038D+03 EE= 5.009339566511D+02 Leave Link 502 at Fri Jan 18 03:25:38 2019, MaxMem= 1610612736 cpu: 18.3 elap: 3.1 (Enter /gaussian16/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Jan 18 03:25:38 2019, MaxMem= 1610612736 cpu: 0.0 elap: 0.0 (Enter /gaussian16/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 2454 LenC2= 1165 LenP2D= 2307. LDataN: DoStor=T MaxTD1= 9 Len= 602 Leave Link 701 at Fri Jan 18 03:25:39 2019, MaxMem= 1610612736 cpu: 5.2 elap: 0.9 (Enter /gaussian16/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jan 18 03:25:39 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1 IDoP0=0 IntGTp=1. 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 Petite list used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Leave Link 703 at Fri Jan 18 03:25:42 2019, MaxMem= 1610612736 cpu: 18.8 elap: 3.1 (Enter /gaussian16/g16/l716.exe) Dipole = 7.10542736D-15 1.06581410D-14-1.26916334D-35 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 46 -0.000000003 -0.015636028 -0.000000000 2 46 -0.013541196 0.007818016 0.000000000 3 46 0.013541199 0.007818012 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.015636028 RMS 0.009027465 Leave Link 716 at Fri Jan 18 03:25:42 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Red2BG is reusing G-inverse. Internal Forces: Max 0.009027465 RMS 0.009027465 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .90275D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 R1 0.06257 R2 -0.00949 0.06257 R3 -0.00949 -0.00949 0.06257 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04359 0.07205 0.07205 RFO step: Lambda= 0.00000000D+00 EMin= 4.35902860D-02 Quartic linear search produced a step of 0.34057. Iteration 1 RMS(Cart)= 0.06811330 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 6.81D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 2.45D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73929 -0.00903 -0.11798 0.00000 -0.11798 4.62131 R2 4.73929 -0.00903 -0.11798 0.00000 -0.11798 4.62131 R3 4.73929 -0.00903 -0.11798 -0.00000 -0.11798 4.62131 Item Value Threshold Converged? Maximum Force 0.009027 0.000450 NO RMS Force 0.009027 0.000300 NO Maximum Displacement 0.068113 0.001800 NO RMS Displacement 0.068113 0.001200 NO Predicted change in Energy=-2.285013D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jan 18 03:25:42 2019, MaxMem= 1610612736 cpu: 0.0 elap: 0.0 (Enter /gaussian16/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 0.000000 1.411907 0.000000 2 46 0 1.222747 -0.705954 0.000000 3 46 0 -1.222747 -0.705953 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Pd 0.000000 2 Pd 2.445494 0.000000 3 Pd 2.445494 2.445494 0.000000 Stoichiometry Pd3 Framework group D3H[3C2(Pd)] Deg. of freedom 1 Full point group D3H NOp 12 RotChk: IX=0 Diff= 8.64D-16 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 0.000000 1.411907 0.000000 2 46 0 1.222747 -0.705953 0.000000 3 46 0 -1.222747 -0.705953 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5958967 1.5958967 0.7979484 Leave Link 202 at Fri Jan 18 03:25:42 2019, MaxMem= 1610612736 cpu: 0.0 elap: 0.0 (Enter /gaussian16/g16/l301.exe) Standard basis: def2TZVPP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 78 symmetry adapted cartesian basis functions of A1 symmetry. There are 32 symmetry adapted cartesian basis functions of A2 symmetry. There are 63 symmetry adapted cartesian basis functions of B1 symmetry. There are 40 symmetry adapted cartesian basis functions of B2 symmetry. There are 59 symmetry adapted basis functions of A1 symmetry. There are 27 symmetry adapted basis functions of A2 symmetry. There are 49 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. 168 basis functions, 297 primitive gaussians, 213 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 210.3297623985 Hartrees. IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 3 NActive= 3 NUniq= 1 SFac= 4.00D+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. Leave Link 301 at Fri Jan 18 03:25:42 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/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. One-electron integral symmetry used in STVInt 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 2454 LenC2= 1165 LenP2D= 2307. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 168 RedAO= T EigKep= 1.77D-03 NBF= 59 27 49 33 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 59 27 49 33 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 3 MxSgA2= 3. Leave Link 302 at Fri Jan 18 03:25:42 2019, MaxMem= 1610612736 cpu: 1.9 elap: 0.3 (Enter /gaussian16/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jan 18 03:25:42 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/l401.exe) Initial guess from the checkpoint file: "/scratch/Gau-20259.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A2") (E") (E") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1") (E") (E") (E') (E') (A1') Virtual (A2') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2') (A1') (A1') (A2") (E') (E') (E') (E') (E") (E") (A2') (A1') (E') (E') (E") (E") (A2") (E') (E') (A1") (A1') (E") (E") (E') (E') (E') (E') (A2') (A1') (E') (E') (A1') (A2") (E") (E") (A2") (E') (E') (E') (E') (E") (E") (A2") (A2') (E") (E") (E') (E') (A2') (A1') (A1") (E') (E') (E") (E") (E') (E') (A2') (A1') (A2") (E") (E") (A1') (E') (E') (E') (E') (A1") (E") (E") (E') (E') (A1') (A2') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2") (E') (E') (A1') (E") (E") (A2') (A1") (E') (E') (E") (E") (E') (E') (A2') (A1') (E') (E') (A2") (E") (E") (E') (E') (E") (E") (A2') (A1") (A2") (E') (E') (A1') (E") (E") (A1') (E') (E') (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Generating alternative initial guess. ExpMin= 3.70D-02 ExpMax= 2.24D+01 ExpMxC= 1.80D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. 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= -384.231381174784 Leave Link 401 at Fri Jan 18 03:25:42 2019, MaxMem= 1610612736 cpu: 1.4 elap: 0.2 (Enter /gaussian16/g16/l502.exe) Keep R1 ints in memory in symmetry-blocked form, NReq=126200979. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1610612736 LenX= 1585089278 LenY= 1585043468 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. E= -383.667132802146 DIIS: error= 2.38D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -383.667132802146 IErMin= 1 ErrMin= 2.38D-02 ErrMax= 2.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-02 BMatP= 1.17D-02 IDIUse=3 WtCom= 7.62D-01 WtEn= 2.38D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=6.16D-03 MaxDP=2.86D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -383.553281977884 Delta-E= 0.113850824262 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.13D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -383.667132802146 IErMin= 1 ErrMin= 2.38D-02 ErrMax= 3.13D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-01 BMatP= 1.17D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.920D+00 0.798D-01 Coeff: 0.920D+00 0.798D-01 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=3.04D-04 MaxDP=7.73D-03 DE= 1.14D-01 OVMax= 8.75D-03 Cycle 3 Pass 1 IDiag 1: E= -383.666627150852 Delta-E= -0.113345172968 Rises=F Damp=F DIIS: error= 3.46D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -383.667132802146 IErMin= 3 ErrMin= 3.46D-03 ErrMax= 3.46D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.87D-03 BMatP= 1.17D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.502D-01 0.827D-01 0.867D+00 Coeff: 0.502D-01 0.827D-01 0.867D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.62D-04 MaxDP=1.02D-02 DE=-1.13D-01 OVMax= 1.44D-02 Cycle 4 Pass 1 IDiag 1: E= -383.667502278837 Delta-E= -0.000875127986 Rises=F Damp=F DIIS: error= 2.24D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -383.667502278837 IErMin= 4 ErrMin= 2.24D-03 ErrMax= 2.24D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.81D-04 BMatP= 1.87D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-02 0.385D-01 0.471D+00 0.492D+00 Coeff: -0.194D-02 0.385D-01 0.471D+00 0.492D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=2.25D-03 DE=-8.75D-04 OVMax= 6.91D-03 Cycle 5 Pass 1 IDiag 1: E= -383.667840001461 Delta-E= -0.000337722623 Rises=F Damp=F DIIS: error= 3.39D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -383.667840001461 IErMin= 5 ErrMin= 3.39D-04 ErrMax= 3.39D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.20D-05 BMatP= 5.81D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-03 0.301D-02 0.617D-01 0.156D+00 0.779D+00 Coeff: 0.269D-03 0.301D-02 0.617D-01 0.156D+00 0.779D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=3.46D-04 DE=-3.38D-04 OVMax= 7.27D-04 Cycle 6 Pass 1 IDiag 1: E= -383.667847610911 Delta-E= -0.000007609450 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -383.667847610911 IErMin= 6 ErrMin= 1.27D-05 ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.83D-08 BMatP= 1.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-05-0.432D-03-0.246D-02-0.152D-02 0.221D-01 0.982D+00 Coeff: 0.379D-05-0.432D-03-0.246D-02-0.152D-02 0.221D-01 0.982D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=4.37D-06 MaxDP=1.01D-04 DE=-7.61D-06 OVMax= 3.01D-04 Cycle 7 Pass 1 IDiag 1: E= -383.667847812715 Delta-E= -0.000000201804 Rises=F Damp=F DIIS: error= 4.11D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -383.667847812715 IErMin= 7 ErrMin= 4.11D-06 ErrMax= 4.11D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.77D-09 BMatP= 3.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-04-0.981D-05-0.127D-02-0.462D-02-0.347D-01-0.705D-01 Coeff-Com: 0.111D+01 Coeff: 0.141D-04-0.981D-05-0.127D-02-0.462D-02-0.347D-01-0.705D-01 Coeff: 0.111D+01 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=4.10D-05 DE=-2.02D-07 OVMax= 1.04D-04 Cycle 8 Pass 1 IDiag 1: E= -383.667847831891 Delta-E= -0.000000019176 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -383.667847831891 IErMin= 8 ErrMin= 1.86D-06 ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.85D-10 BMatP= 3.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-05 0.259D-04-0.460D-03-0.588D-03-0.237D-02-0.506D-01 Coeff-Com: 0.216D-01 0.103D+01 Coeff: -0.236D-05 0.259D-04-0.460D-03-0.588D-03-0.237D-02-0.506D-01 Coeff: 0.216D-01 0.103D+01 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=3.41D-07 MaxDP=9.17D-06 DE=-1.92D-08 OVMax= 1.97D-05 Cycle 9 Pass 1 IDiag 1: E= -383.667847832761 Delta-E= -0.000000000870 Rises=F Damp=F DIIS: error= 2.54D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -383.667847832761 IErMin= 9 ErrMin= 2.54D-07 ErrMax= 2.54D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-11 BMatP= 4.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-06-0.476D-06-0.766D-04 0.799D-04 0.691D-03 0.173D-03 Coeff-Com: -0.259D-01 0.767D-01 0.948D+00 Coeff: 0.246D-06-0.476D-06-0.766D-04 0.799D-04 0.691D-03 0.173D-03 Coeff: -0.259D-01 0.767D-01 0.948D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=4.94D-08 MaxDP=1.12D-06 DE=-8.70D-10 OVMax= 2.03D-06 Cycle 10 Pass 1 IDiag 1: E= -383.667847832769 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 6.70D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -383.667847832769 IErMin=10 ErrMin= 6.70D-08 ErrMax= 6.70D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.19D-13 BMatP= 1.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-07-0.303D-06 0.430D-04 0.254D-04 0.910D-04 0.190D-02 Coeff-Com: -0.871D-03-0.438D-01-0.288D-01 0.107D+01 Coeff: -0.141D-07-0.303D-06 0.430D-04 0.254D-04 0.910D-04 0.190D-02 Coeff: -0.871D-03-0.438D-01-0.288D-01 0.107D+01 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=2.66D-07 DE=-7.96D-12 OVMax= 8.38D-07 Cycle 11 Pass 1 IDiag 1: E= -383.667847832773 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 8.96D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -383.667847832773 IErMin=11 ErrMin= 8.96D-09 ErrMax= 8.96D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-14 BMatP= 5.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-07 0.528D-07-0.105D-04-0.935D-05-0.471D-04-0.343D-03 Coeff-Com: 0.103D-02 0.673D-02-0.155D-01-0.233D+00 0.124D+01 Coeff: 0.143D-07 0.528D-07-0.105D-04-0.935D-05-0.471D-04-0.343D-03 Coeff: 0.103D-02 0.673D-02-0.155D-01-0.233D+00 0.124D+01 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=2.27D-09 MaxDP=6.31D-08 DE=-3.98D-12 OVMax= 1.77D-07 SCF Done: E(RPBE1PBE) = -383.667847833 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 3.6455 KE= 1.450242584985D+02 PE=-1.245080000545D+03 EE= 5.060581318152D+02 Leave Link 502 at Fri Jan 18 03:25:46 2019, MaxMem= 1610612736 cpu: 18.5 elap: 3.1 (Enter /gaussian16/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Jan 18 03:25:46 2019, MaxMem= 1610612736 cpu: 0.0 elap: 0.0 (Enter /gaussian16/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 2454 LenC2= 1165 LenP2D= 2307. LDataN: DoStor=T MaxTD1= 9 Len= 602 Leave Link 701 at Fri Jan 18 03:25:46 2019, MaxMem= 1610612736 cpu: 5.1 elap: 0.9 (Enter /gaussian16/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jan 18 03:25:47 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1 IDoP0=0 IntGTp=1. 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 Petite list used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Leave Link 703 at Fri Jan 18 03:25:50 2019, MaxMem= 1610612736 cpu: 19.2 elap: 3.2 (Enter /gaussian16/g16/l716.exe) Dipole = 0.00000000D+00-7.10542736D-15-1.82640511D-34 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 46 0.000000000 0.000657249 -0.000000000 2 46 0.000569195 -0.000328625 0.000000000 3 46 -0.000569195 -0.000328625 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657249 RMS 0.000379463 Leave Link 716 at Fri Jan 18 03:25:50 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Red2BG is reusing G-inverse. Internal Forces: Max 0.000379463 RMS 0.000379463 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37946D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.62D-03 DEPred=-2.29D-03 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 8.4853D-01 6.1302D-01 Trust test= 7.07D-01 RLast= 2.04D-01 DXMaxT set to 6.13D-01 The second derivative matrix: R1 R2 R3 R1 0.07462 R2 0.00256 0.07462 R3 0.00256 0.00256 0.07462 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07205 0.07205 0.07974 RFO step: Lambda= 0.00000000D+00 EMin= 7.20545014D-02 Quartic linear search produced a step of -0.03505. Iteration 1 RMS(Cart)= 0.00238750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.39D-03 DCOld= 1.00D+10 DXMaxT= 6.13D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 1.36D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.62131 0.00038 0.00414 -0.00000 0.00414 4.62545 R2 4.62131 0.00038 0.00414 0.00000 0.00414 4.62545 R3 4.62131 0.00038 0.00414 -0.00000 0.00414 4.62545 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000379 0.000300 NO Maximum Displacement 0.002387 0.001800 NO RMS Displacement 0.002387 0.001200 NO Predicted change in Energy=-2.662260D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jan 18 03:25:50 2019, MaxMem= 1610612736 cpu: 0.0 elap: 0.0 (Enter /gaussian16/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 0.000000 1.413170 -0.000000 2 46 0 1.223841 -0.706585 -0.000000 3 46 0 -1.223841 -0.706585 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Pd 0.000000 2 Pd 2.447683 0.000000 3 Pd 2.447683 2.447683 0.000000 Stoichiometry Pd3 Framework group D3H[3C2(Pd)] Deg. of freedom 1 Full point group D3H NOp 12 RotChk: IX=0 Diff= 6.28D-16 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 0.000000 1.413170 0.000000 2 46 0 1.223841 -0.706585 0.000000 3 46 0 -1.223841 -0.706585 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5930444 1.5930444 0.7965222 Leave Link 202 at Fri Jan 18 03:25:50 2019, MaxMem= 1610612736 cpu: 0.0 elap: 0.0 (Enter /gaussian16/g16/l301.exe) Standard basis: def2TZVPP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 78 symmetry adapted cartesian basis functions of A1 symmetry. There are 32 symmetry adapted cartesian basis functions of A2 symmetry. There are 63 symmetry adapted cartesian basis functions of B1 symmetry. There are 40 symmetry adapted cartesian basis functions of B2 symmetry. There are 59 symmetry adapted basis functions of A1 symmetry. There are 27 symmetry adapted basis functions of A2 symmetry. There are 49 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. 168 basis functions, 297 primitive gaussians, 213 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 210.1417224359 Hartrees. IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 3 NActive= 3 NUniq= 1 SFac= 4.00D+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. Leave Link 301 at Fri Jan 18 03:25:50 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/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. One-electron integral symmetry used in STVInt 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 2454 LenC2= 1165 LenP2D= 2307. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 168 RedAO= T EigKep= 1.78D-03 NBF= 59 27 49 33 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 59 27 49 33 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 3 MxSgA2= 3. Leave Link 302 at Fri Jan 18 03:25:50 2019, MaxMem= 1610612736 cpu: 1.9 elap: 0.3 (Enter /gaussian16/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jan 18 03:25:50 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/l401.exe) Initial guess from the checkpoint file: "/scratch/Gau-20259.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A2") (E") (E") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1") (E") (E") (E') (E') (A1') Virtual (A2') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2') (A1') (A2") (A1') (E') (E') (E') (E') (E") (E") (A2') (A1') (E') (E') (E") (E") (A2") (E') (E') (A1") (A1') (E") (E") (E') (E') (E') (E') (A2') (A1') (E') (E') (A1') (A2") (E") (E") (A2") (E') (E') (E') (E') (E") (E") (A2') (A2") (E") (E") (A2') (E') (E') (A1') (A1") (E') (E') (E") (E") (E') (E') (A2') (A1') (A2") (E") (E") (A1') (E') (E') (E') (E') (A1") (E") (E") (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E") (E") (A2") (E') (E') (E') (E') (A1') (E") (E") (A2') (A1") (E') (E') (E") (E") (E') (E') (A2') (A1') (E') (E') (A2") (E") (E") (E") (E") (E') (E') (A2') (A2") (A1") (A1') (E') (E') (E") (E") (A1') (E') (E') (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Leave Link 401 at Fri Jan 18 03:25:50 2019, MaxMem= 1610612736 cpu: 0.4 elap: 0.1 (Enter /gaussian16/g16/l502.exe) Keep R1 ints in memory in symmetry-blocked form, NReq=126200979. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1610612736 LenX= 1585089278 LenY= 1585043468 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. E= -383.667849216537 DIIS: error= 8.62D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -383.667849216537 IErMin= 1 ErrMin= 8.62D-04 ErrMax= 8.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 1.53D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.62D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=3.27D-04 OVMax= 3.00D-04 Cycle 2 Pass 1 IDiag 1: E= -383.667849936838 Delta-E= -0.000000720301 Rises=F Damp=F DIIS: error= 5.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -383.667849936838 IErMin= 2 ErrMin= 5.13D-05 ErrMax= 5.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-07 BMatP= 1.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D-01 0.959D+00 Coeff: 0.411D-01 0.959D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=5.40D-06 MaxDP=9.26D-05 DE=-7.20D-07 OVMax= 2.99D-04 Cycle 3 Pass 1 IDiag 1: E= -383.667849846410 Delta-E= 0.000000090428 Rises=F Damp=F DIIS: error= 6.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -383.667849936838 IErMin= 2 ErrMin= 5.13D-05 ErrMax= 6.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-07 BMatP= 4.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.863D-03 0.547D+00 0.454D+00 Coeff: -0.863D-03 0.547D+00 0.454D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=5.08D-05 DE= 9.04D-08 OVMax= 1.45D-04 Cycle 4 Pass 1 IDiag 1: E= -383.667850176811 Delta-E= -0.000000330402 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -383.667850176811 IErMin= 4 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-10 BMatP= 4.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-03 0.172D+00 0.140D+00 0.688D+00 Coeff: -0.374D-03 0.172D+00 0.140D+00 0.688D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=4.97D-06 DE=-3.30D-07 OVMax= 1.36D-05 Cycle 5 Pass 1 IDiag 1: E= -383.667850177148 Delta-E= -0.000000000336 Rises=F Damp=F DIIS: error= 9.59D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -383.667850177148 IErMin= 5 ErrMin= 9.59D-07 ErrMax= 9.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 3.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.729D-04-0.102D-01-0.102D-01 0.395D+00 0.625D+00 Coeff: -0.729D-04-0.102D-01-0.102D-01 0.395D+00 0.625D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=3.53D-06 DE=-3.36D-10 OVMax= 7.47D-06 Cycle 6 Pass 1 IDiag 1: E= -383.667850177311 Delta-E= -0.000000000163 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -383.667850177311 IErMin= 6 ErrMin= 1.80D-07 ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-12 BMatP= 1.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.563D-04-0.309D-01-0.245D-01-0.362D-01 0.189D+00 0.902D+00 Coeff: 0.563D-04-0.309D-01-0.245D-01-0.362D-01 0.189D+00 0.902D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=5.52D-08 MaxDP=1.63D-06 DE=-1.63D-10 OVMax= 5.12D-06 Cycle 7 Pass 1 IDiag 1: E= -383.667850177341 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 3.12D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -383.667850177341 IErMin= 7 ErrMin= 3.12D-08 ErrMax= 3.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-14 BMatP= 8.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-05 0.372D-02 0.301D-02-0.100D-02-0.493D-01-0.151D+00 Coeff-Com: 0.119D+01 Coeff: -0.430D-05 0.372D-02 0.301D-02-0.100D-02-0.493D-01-0.151D+00 Coeff: 0.119D+01 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=3.91D-07 DE=-3.07D-11 OVMax= 1.09D-06 Cycle 8 Pass 1 IDiag 1: E= -383.667850177339 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 3.39D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -383.667850177341 IErMin= 8 ErrMin= 3.39D-09 ErrMax= 3.39D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-15 BMatP= 9.23D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.647D-06 0.435D-03 0.365D-03 0.167D-03-0.387D-02-0.254D-01 Coeff-Com: 0.372D-01 0.991D+00 Coeff: -0.647D-06 0.435D-03 0.365D-03 0.167D-03-0.387D-02-0.254D-01 Coeff: 0.372D-01 0.991D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.08D-09 MaxDP=2.97D-08 DE= 2.05D-12 OVMax= 9.82D-08 SCF Done: E(RPBE1PBE) = -383.667850177 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 3.6456 KE= 1.450224827087D+02 PE=-1.244706424871D+03 EE= 5.058743695488D+02 Leave Link 502 at Fri Jan 18 03:25:53 2019, MaxMem= 1610612736 cpu: 16.5 elap: 2.8 (Enter /gaussian16/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Jan 18 03:25:53 2019, MaxMem= 1610612736 cpu: 0.0 elap: 0.0 (Enter /gaussian16/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 2454 LenC2= 1165 LenP2D= 2307. LDataN: DoStor=T MaxTD1= 9 Len= 602 Leave Link 701 at Fri Jan 18 03:25:54 2019, MaxMem= 1610612736 cpu: 5.1 elap: 0.9 (Enter /gaussian16/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jan 18 03:25:54 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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= 1 IDoP0=0 IntGTp=1. 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 Petite list used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Leave Link 703 at Fri Jan 18 03:25:57 2019, MaxMem= 1610612736 cpu: 19.1 elap: 3.2 (Enter /gaussian16/g16/l716.exe) Dipole =-7.10542736D-15 0.00000000D+00 2.89842369D-34 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 46 -0.000000000 -0.000000992 -0.000000000 2 46 -0.000000859 0.000000496 0.000000000 3 46 0.000000859 0.000000496 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000992 RMS 0.000000573 Leave Link 716 at Fri Jan 18 03:25:57 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Red2BG is reusing G-inverse. Internal Forces: Max 0.000000573 RMS 0.000000573 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .57264D-06 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -2.34D-06 DEPred=-2.66D-06 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 7.16D-03 DXNew= 1.0310D+00 2.1487D-02 Trust test= 8.81D-01 RLast= 7.16D-03 DXMaxT set to 6.13D-01 The second derivative matrix: R1 R2 R3 R1 0.07867 R2 0.00662 0.07867 R3 0.00662 0.00662 0.07867 ITU= 1 1 0 1 Eigenvalues --- 0.07205 0.07205 0.09190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda= 0.00000000D+00. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -2.34D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6231058648D-05 NUsed= 2 OKEnD=F EnDIS=F InvSVX: RCond= 5.77D-05 Info= 0 Equed=N FErr= 8.98D-16 BErr= 2.50D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.99849 0.00151 Iteration 1 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.60D-06 DCOld= 1.00D+10 DXMaxT= 6.13D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 1.14D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.62545 -0.00000 -0.00001 0.00000 -0.00001 4.62544 R2 4.62545 -0.00000 -0.00001 0.00000 -0.00001 4.62544 R3 4.62545 -0.00000 -0.00001 -0.00000 -0.00001 4.62544 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-5.352245D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4477 -DE/DX = 0.0 ! ! R2 R(1,3) 2.4477 -DE/DX = 0.0 ! ! R3 R(2,3) 2.4477 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 3 0.194 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jan 18 03:25:57 2019, MaxMem= 1610612736 cpu: 0.0 elap: 0.0 (Enter /gaussian16/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 0.000000 1.413170 -0.000000 2 46 0 1.223841 -0.706585 -0.000000 3 46 0 -1.223841 -0.706585 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Pd 0.000000 2 Pd 2.447683 0.000000 3 Pd 2.447683 2.447683 0.000000 Stoichiometry Pd3 Framework group D3H[3C2(Pd)] Deg. of freedom 1 Full point group D3H NOp 12 RotChk: IX=0 Diff= 6.28D-16 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 0.000000 1.413170 0.000000 2 46 0 1.223841 -0.706585 0.000000 3 46 0 -1.223841 -0.706585 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5930444 1.5930444 0.7965222 Leave Link 202 at Fri Jan 18 03:25:57 2019, MaxMem= 1610612736 cpu: 0.0 elap: 0.0 (Enter /gaussian16/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A2") (E") (E") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1") (E") (E") (E') (E') (A1') Virtual (A2') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2') (A1') (A2") (A1') (E') (E') (E') (E') (E") (E") (A2') (A1') (E') (E') (E") (E") (A2") (E') (E') (A1") (A1') (E") (E") (E') (E') (E') (E') (A2') (A1') (E') (E') (A1') (A2") (E") (E") (A2") (E') (E') (E') (E') (E") (E") (A2') (A2") (E") (E") (A2') (E') (E') (A1') (A1") (E') (E') (E") (E") (E') (E') (A2') (A1') (A2") (E") (E") (A1') (E') (E') (E') (E') (A1") (E") (E") (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E") (E") (A2") (E') (E') (E') (E') (A1') (E") (E") (A2') (A1") (E') (E') (E") (E") (E') (E') (A2') (A1') (E') (E') (A2") (E") (E") (E") (E") (E') (E') (A2') (A2") (A1") (A1') (E') (E') (E") (E") (A1') (E') (E') (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -3.47222 -3.46979 -3.46979 -2.16560 -2.15622 Alpha occ. eigenvalues -- -2.15622 -2.14560 -2.14560 -2.14547 -2.12675 Alpha occ. eigenvalues -- -2.12473 -2.12473 -0.35570 -0.31089 -0.30484 Alpha occ. eigenvalues -- -0.30484 -0.28687 -0.27869 -0.27869 -0.25395 Alpha occ. eigenvalues -- -0.25395 -0.23361 -0.23212 -0.23212 -0.22966 Alpha occ. eigenvalues -- -0.22966 -0.21332 Alpha virt. eigenvalues -- -0.13805 -0.07078 -0.07078 -0.01709 0.00586 Alpha virt. eigenvalues -- 0.02243 0.02243 0.05530 0.05530 0.07967 Alpha virt. eigenvalues -- 0.07967 0.09869 0.13540 0.16608 0.16691 Alpha virt. eigenvalues -- 0.18669 0.18669 0.20217 0.20217 0.24123 Alpha virt. eigenvalues -- 0.24123 0.32618 0.37684 0.39955 0.39955 Alpha virt. eigenvalues -- 0.40773 0.40773 0.43934 0.49122 0.49122 Alpha virt. eigenvalues -- 0.52768 0.56041 0.57396 0.57396 0.58297 Alpha virt. eigenvalues -- 0.58297 0.66762 0.66762 0.71585 1.20810 Alpha virt. eigenvalues -- 1.23902 1.23902 1.29396 1.32881 1.38952 Alpha virt. eigenvalues -- 1.38952 1.46147 1.47826 1.47826 1.49195 Alpha virt. eigenvalues -- 1.49195 1.51868 1.51868 1.52312 1.52331 Alpha virt. eigenvalues -- 1.52655 1.52655 1.58803 1.59486 1.59486 Alpha virt. eigenvalues -- 1.60494 1.65357 1.69472 1.69472 1.70223 Alpha virt. eigenvalues -- 1.70223 1.74537 1.74537 1.80807 1.84173 Alpha virt. eigenvalues -- 1.87516 1.88294 1.88294 1.90085 1.90168 Alpha virt. eigenvalues -- 1.90168 1.98029 1.98029 1.99131 2.04423 Alpha virt. eigenvalues -- 2.04423 2.26926 2.29546 2.29546 2.42464 Alpha virt. eigenvalues -- 2.53075 2.53075 4.31212 4.38114 4.39166 Alpha virt. eigenvalues -- 4.39166 4.45013 4.45044 4.45044 4.46170 Alpha virt. eigenvalues -- 4.46170 4.48945 4.49666 4.49666 4.51234 Alpha virt. eigenvalues -- 4.61078 4.62878 4.62878 4.64625 4.64625 Alpha virt. eigenvalues -- 4.76970 4.76970 4.83496 4.99792 5.00925 Alpha virt. eigenvalues -- 5.00925 5.01605 5.01727 5.01727 5.02170 Alpha virt. eigenvalues -- 5.02170 5.02272 5.02272 5.02603 5.03098 Alpha virt. eigenvalues -- 5.03235 5.03277 5.03481 5.03481 5.03680 Alpha virt. eigenvalues -- 5.03680 5.03699 5.04332 5.04332 5.04851 Alpha virt. eigenvalues -- 5.05623 5.05623 5.11959 5.11959 5.17785 Alpha virt. eigenvalues -- 31.64243 31.98043 31.98043 106.62607 106.73872 Alpha virt. eigenvalues -- 106.73872 Condensed to atoms (all electrons): 1 2 3 1 Pd 17.748090 0.125955 0.125955 2 Pd 0.125955 17.748090 0.125955 3 Pd 0.125955 0.125955 17.748090 Mulliken charges: 1 1 Pd 0.000000 2 Pd 0.000000 3 Pd 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Pd 0.000000 2 Pd 0.000000 3 Pd 0.000000 Electronic spatial extent (au): = 509.1360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.2431 YY= -52.2431 ZZ= -62.3382 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3650 YY= 3.3650 ZZ= -6.7300 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 7.6755 ZZZ= 0.0000 XYY= -0.0000 XXY= -7.6755 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -375.1208 YYYY= -375.1208 ZZZZ= -84.0599 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.0403 XXZZ= -83.8953 YYZZ= -83.8953 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.101417224359D+02 E-N=-1.244706425467D+03 KE= 1.450224827087D+02 Symmetry A1 KE= 5.426210389300D+01 Symmetry A2 KE= 2.393590261887D+01 Symmetry B1 KE= 3.849920461540D+01 Symmetry B2 KE= 2.832527158144D+01 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jan 18 03:25:57 2019, MaxMem= 1610612736 cpu: 0.7 elap: 0.1 (Enter /gaussian16/g16/l9999.exe) 1\1\GINC-ROSTOV\FOpt\RPBE1PBE\def2TZVPP\Pd3\NIKITA\18-Jan-2019\0\\#PBE 1PBE/def2tzvpp opt freq=noraman scf=xqc\\propenyl dieniliy\\0,1\Pd,0.0 000002285,1.4131702395,0.\Pd,1.223841213,-0.7065853177,0.\Pd,-1.223841 4416,-0.7065849219,0.\\Version=EM64L-G16RevB.01\State=1-A1'\HF=-383.66 78502\RMSD=1.083e-09\RMSF=5.726e-07\Dipole=0.,0.,0.\Quadrupole=2.50180 21,2.5018021,-5.0036043,0.,0.,0.\PG=D03H [3C2(Pd1)]\\@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Leave Link 9999 at Fri Jan 18 03:25:57 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 Job cpu time: 0 days 0 hours 3 minutes 48.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 38.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 18 03:25:57 2019. (Enter /gaussian16/g16/l1.exe) Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2TZVPP Fre q ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=2,71=2,74=-13,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,8=3,13=1,38=6,98=1/2,8; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Fri Jan 18 03:25:57 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-20259.chk" ----------------- propenyl dieniliy ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Pd,0,0.0000002285,1.4131702395,0. Pd,0,1.223841213,-0.7065853177,0. Pd,0,-1.2238414416,-0.7065849219,0. Recover connectivity data from disk. ITRead= 0 0 0 MicOpt= -1 -1 -1 NAtoms= 3 NQM= 3 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 IAtWgt= 106 106 106 AtmWgt= 105.9032000 105.9032000 105.9032000 NucSpn= 0 0 0 AtZEff= 237.3600000 237.3600000 237.3600000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 AtZNuc= 46.0000000 46.0000000 46.0000000 Leave Link 101 at Fri Jan 18 03:25:58 2019, MaxMem= 1610612736 cpu: 1.4 elap: 0.2 (Enter /gaussian16/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4477 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.4477 calculate D2E/DX2 analytically ! ! R3 R(2,3) 2.4477 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jan 18 03:25:58 2019, MaxMem= 1610612736 cpu: 0.0 elap: 0.0 (Enter /gaussian16/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 0.000000 1.413170 -0.000000 2 46 0 1.223841 -0.706585 -0.000000 3 46 0 -1.223841 -0.706585 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Pd 0.000000 2 Pd 2.447683 0.000000 3 Pd 2.447683 2.447683 0.000000 Stoichiometry Pd3 Framework group D3H[3C2(Pd)] Deg. of freedom 1 Full point group D3H NOp 12 RotChk: IX=0 Diff= 9.42D-16 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 0.000000 1.413170 0.000000 2 46 0 1.223841 -0.706585 0.000000 3 46 0 -1.223841 -0.706585 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5930444 1.5930444 0.7965222 Leave Link 202 at Fri Jan 18 03:25:58 2019, MaxMem= 1610612736 cpu: 0.0 elap: 0.0 (Enter /gaussian16/g16/l301.exe) Standard basis: def2TZVPP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 78 symmetry adapted cartesian basis functions of A1 symmetry. There are 32 symmetry adapted cartesian basis functions of A2 symmetry. There are 63 symmetry adapted cartesian basis functions of B1 symmetry. There are 40 symmetry adapted cartesian basis functions of B2 symmetry. There are 59 symmetry adapted basis functions of A1 symmetry. There are 27 symmetry adapted basis functions of A2 symmetry. There are 49 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. 168 basis functions, 297 primitive gaussians, 213 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 210.1417224359 Hartrees. IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 3 NActive= 3 NUniq= 1 SFac= 4.00D+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. Leave Link 301 at Fri Jan 18 03:25:58 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/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. One-electron integral symmetry used in STVInt 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 2454 LenC2= 1165 LenP2D= 2307. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 168 RedAO= T EigKep= 1.78D-03 NBF= 59 27 49 33 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 59 27 49 33 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 3 MxSgA2= 3. Leave Link 302 at Fri Jan 18 03:25:58 2019, MaxMem= 1610612736 cpu: 1.9 elap: 0.3 (Enter /gaussian16/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jan 18 03:25:58 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/l401.exe) Initial guess from the checkpoint file: "/scratch/Gau-20259.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A2") (E") (E") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1") (E") (E") (E') (E') (A1') Virtual (A2') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2') (A1') (A2") (A1') (E') (E') (E') (E') (E") (E") (A2') (A1') (E') (E') (E") (E") (A2") (E') (E') (A1") (A1') (E") (E") (E') (E') (E') (E') (A2') (A1') (E') (E') (A1') (A2") (E") (E") (A2") (E') (E') (E') (E') (E") (E") (A2') (A2") (E") (E") (A2') (E') (E') (A1') (A1") (E') (E') (E") (E") (E') (E') (A2') (A1') (A2") (E") (E") (A1') (E') (E') (E') (E') (A1") (E") (E") (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E") (E") (A2") (E') (E') (E') (E') (A1') (E") (E") (A2') (A1") (E') (E') (E") (E") (E') (E') (A2') (A1') (E') (E') (A2") (E") (E") (E") (E") (E') (E') (A2') (A2") (A1") (A1') (E') (E') (E") (E") (A1') (E') (E') (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Leave Link 401 at Fri Jan 18 03:25:58 2019, MaxMem= 1610612736 cpu: 0.4 elap: 0.1 (Enter /gaussian16/g16/l502.exe) Keep R1 ints in memory in symmetry-blocked form, NReq=126200979. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1610612736 LenX= 1585089278 LenY= 1585043468 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. E= -383.667850177335 DIIS: error= 5.33D-10 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -383.667850177335 IErMin= 1 ErrMin= 5.33D-10 ErrMax= 5.33D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-17 BMatP= 5.09D-17 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.22D-10 MaxDP=3.67D-09 OVMax= 1.08D-08 SCF Done: E(RPBE1PBE) = -383.667850177 A.U. after 1 cycles NFock= 1 Conv=0.12D-09 -V/T= 3.6456 KE= 1.450224827605D+02 PE=-1.244706425519D+03 EE= 5.058743701449D+02 Leave Link 502 at Fri Jan 18 03:26:00 2019, MaxMem= 1610612736 cpu: 12.5 elap: 2.1 (Enter /gaussian16/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Jan 18 03:26:00 2019, MaxMem= 1610612736 cpu: 0.0 elap: 0.0 (Enter /gaussian16/g16/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 168 NOA= 27 NOB= 27 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.12475560D+02 **** Warning!!: The smallest alpha delta epsilon is 0.75274374D-01 Leave Link 801 at Fri Jan 18 03:26:00 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 2454 LenC2= 1165 LenP2D= 2307. LDataN: DoStor=T MaxTD1= 9 Len= 602 Leave Link 1101 at Fri Jan 18 03:26:01 2019, MaxMem= 1610612736 cpu: 5.3 elap: 0.9 (Enter /gaussian16/g16/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Jan 18 03:26:01 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 1610612372. G2DrvN: will do 4 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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. 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 Jan 18 03:26:05 2019, MaxMem= 1610612736 cpu: 25.9 elap: 4.3 (Enter /gaussian16/g16/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. 832 words used for storage of precomputed grid. Keep R1 ints in memory in symmetry-blocked form, NReq=126202804. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 1610612736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 6.34D-14 1.67D-08 XBig12= 4.20D+02 1.41D+01. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 6.34D-14 1.67D-08 XBig12= 9.96D+02 1.80D+01. 6 vectors produced by pass 2 Test12= 6.34D-14 1.67D-08 XBig12= 1.74D+02 4.30D+00. 6 vectors produced by pass 3 Test12= 6.34D-14 1.67D-08 XBig12= 3.38D+01 1.61D+00. 6 vectors produced by pass 4 Test12= 6.34D-14 1.67D-08 XBig12= 4.95D+00 6.58D-01. 6 vectors produced by pass 5 Test12= 6.34D-14 1.67D-08 XBig12= 7.06D-01 1.91D-01. 6 vectors produced by pass 6 Test12= 6.34D-14 1.67D-08 XBig12= 7.01D-02 9.82D-02. 6 vectors produced by pass 7 Test12= 6.34D-14 1.67D-08 XBig12= 2.72D-03 9.85D-03. 6 vectors produced by pass 8 Test12= 6.34D-14 1.67D-08 XBig12= 1.32D-04 2.97D-03. 6 vectors produced by pass 9 Test12= 6.34D-14 1.67D-08 XBig12= 2.63D-06 7.20D-04. 5 vectors produced by pass 10 Test12= 6.34D-14 1.67D-08 XBig12= 7.39D-08 1.42D-04. 4 vectors produced by pass 11 Test12= 6.34D-14 1.67D-08 XBig12= 1.95D-09 1.20D-05. 2 vectors produced by pass 12 Test12= 6.34D-14 1.67D-08 XBig12= 5.47D-11 1.83D-06. 2 vectors produced by pass 13 Test12= 6.34D-14 1.67D-08 XBig12= 5.41D-13 2.38D-07. 1 vectors produced by pass 14 Test12= 6.34D-14 1.67D-08 XBig12= 3.73D-15 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 74 with 6 vectors. FullF1: Do perturbations 1 to 6. Isotropic polarizability for W= 0.000000 107.80 Bohr**3. 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 Jan 18 03:26:20 2019, MaxMem= 1610612736 cpu: 87.1 elap: 14.5 (Enter /gaussian16/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A2") (E") (E") (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1") (E") (E") (E') (E') (A1') Virtual (A2') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2') (A1') (A2") (A1') (E') (E') (E') (E') (E") (E") (A2') (A1') (E') (E') (E") (E") (A2") (E') (E') (A1") (A1') (E") (E") (E') (E') (E') (E') (A2') (A1') (E') (E') (A1') (A2") (E") (E") (A2") (E') (E') (E') (E') (E") (E") (A2') (A2") (E") (E") (A2') (E') (E') (A1') (A1") (E') (E') (E") (E") (E') (E') (A2') (A1') (A2") (E") (E") (A1') (E') (E') (E') (E') (A1") (E") (E") (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E") (E") (A2") (E') (E') (E') (E') (A1') (E") (E") (A2') (A1") (E') (E') (E") (E") (E') (E') (A2') (A1') (E') (E') (A2") (E") (E") (E") (E") (E') (E') (A2') (A2") (A1") (A1') (E') (E') (E") (E") (A1') (E') (E') (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -3.47222 -3.46979 -3.46979 -2.16560 -2.15622 Alpha occ. eigenvalues -- -2.15622 -2.14560 -2.14560 -2.14547 -2.12675 Alpha occ. eigenvalues -- -2.12473 -2.12473 -0.35570 -0.31089 -0.30484 Alpha occ. eigenvalues -- -0.30484 -0.28687 -0.27869 -0.27869 -0.25395 Alpha occ. eigenvalues -- -0.25395 -0.23361 -0.23212 -0.23212 -0.22966 Alpha occ. eigenvalues -- -0.22966 -0.21332 Alpha virt. eigenvalues -- -0.13805 -0.07078 -0.07078 -0.01709 0.00586 Alpha virt. eigenvalues -- 0.02243 0.02243 0.05530 0.05530 0.07967 Alpha virt. eigenvalues -- 0.07967 0.09869 0.13540 0.16608 0.16691 Alpha virt. eigenvalues -- 0.18669 0.18669 0.20217 0.20217 0.24123 Alpha virt. eigenvalues -- 0.24123 0.32618 0.37684 0.39955 0.39955 Alpha virt. eigenvalues -- 0.40773 0.40773 0.43934 0.49122 0.49122 Alpha virt. eigenvalues -- 0.52768 0.56041 0.57396 0.57396 0.58297 Alpha virt. eigenvalues -- 0.58297 0.66762 0.66762 0.71585 1.20810 Alpha virt. eigenvalues -- 1.23902 1.23902 1.29396 1.32881 1.38952 Alpha virt. eigenvalues -- 1.38952 1.46147 1.47826 1.47826 1.49195 Alpha virt. eigenvalues -- 1.49195 1.51868 1.51868 1.52312 1.52331 Alpha virt. eigenvalues -- 1.52655 1.52655 1.58803 1.59486 1.59486 Alpha virt. eigenvalues -- 1.60494 1.65357 1.69472 1.69472 1.70223 Alpha virt. eigenvalues -- 1.70223 1.74537 1.74537 1.80807 1.84173 Alpha virt. eigenvalues -- 1.87516 1.88294 1.88294 1.90085 1.90168 Alpha virt. eigenvalues -- 1.90168 1.98029 1.98029 1.99131 2.04423 Alpha virt. eigenvalues -- 2.04423 2.26926 2.29546 2.29546 2.42464 Alpha virt. eigenvalues -- 2.53075 2.53075 4.31212 4.38114 4.39166 Alpha virt. eigenvalues -- 4.39166 4.45013 4.45044 4.45044 4.46170 Alpha virt. eigenvalues -- 4.46170 4.48945 4.49666 4.49666 4.51234 Alpha virt. eigenvalues -- 4.61078 4.62878 4.62878 4.64625 4.64625 Alpha virt. eigenvalues -- 4.76970 4.76970 4.83496 4.99792 5.00925 Alpha virt. eigenvalues -- 5.00925 5.01605 5.01727 5.01727 5.02170 Alpha virt. eigenvalues -- 5.02170 5.02272 5.02272 5.02603 5.03098 Alpha virt. eigenvalues -- 5.03235 5.03277 5.03481 5.03481 5.03680 Alpha virt. eigenvalues -- 5.03680 5.03699 5.04332 5.04332 5.04851 Alpha virt. eigenvalues -- 5.05623 5.05623 5.11959 5.11959 5.17785 Alpha virt. eigenvalues -- 31.64243 31.98043 31.98043 106.62607 106.73872 Alpha virt. eigenvalues -- 106.73872 Condensed to atoms (all electrons): 1 2 3 1 Pd 17.748090 0.125955 0.125955 2 Pd 0.125955 17.748090 0.125955 3 Pd 0.125955 0.125955 17.748090 Mulliken charges: 1 1 Pd -0.000000 2 Pd -0.000000 3 Pd -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Pd -0.000000 2 Pd -0.000000 3 Pd -0.000000 APT charges: 1 1 Pd -0.000004 2 Pd -0.000001 3 Pd -0.000001 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 Pd -0.000004 2 Pd -0.000001 3 Pd -0.000001 Electronic spatial extent (au): = 509.1360 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.2431 YY= -52.2431 ZZ= -62.3382 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3650 YY= 3.3650 ZZ= -6.7300 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 7.6755 ZZZ= -0.0000 XYY= 0.0000 XXY= -7.6755 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -375.1208 YYYY= -375.1208 ZZZZ= -84.0599 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.0403 XXZZ= -83.8953 YYZZ= -83.8953 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.101417224359D+02 E-N=-1.244706425582D+03 KE= 1.450224827605D+02 Symmetry A1 KE= 5.426210390698D+01 Symmetry A2 KE= 2.393590263157D+01 Symmetry B1 KE= 3.849920462568D+01 Symmetry B2 KE= 2.832527159629D+01 Exact polarizability: 119.592 -0.000 119.592 -0.000 0.000 84.219 Approx polarizability: 287.820 -0.000 287.820 -0.000 -0.000 143.693 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jan 18 03:26:20 2019, MaxMem= 1610612736 cpu: 0.7 elap: 0.1 (Enter /gaussian16/g16/l701.exe) ... and contract with generalized density number 0. Compute integral second derivatives. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 2454 LenC2= 1165 LenP2D= 2307. LDataN: DoStor=T MaxTD1=10 Len= 848 Leave Link 701 at Fri Jan 18 03:26:23 2019, MaxMem= 1610612736 cpu: 18.1 elap: 3.0 (Enter /gaussian16/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jan 18 03:26:23 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral second derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Leave Link 703 at Fri Jan 18 03:26:38 2019, MaxMem= 1610612736 cpu: 88.9 elap: 14.8 (Enter /gaussian16/g16/l716.exe) Dipole = 2.41473508D-15 6.49480469D-15-5.82260044D-34 Polarizability= 1.19592177D+02-1.82888427D-13 1.19592369D+02 -1.53843312D-17 1.95814897D-17 8.42191458D+01 Full mass-weighted force constant matrix: Low frequencies --- -0.0030 -0.0030 0.0003 2.7768 3.6415 3.6415 Low frequencies --- 159.0284 159.0284 261.6091 Diagonal vibrational polarizability: 0.0023901 0.0023886 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E' E' A1' Frequencies -- 159.0284 159.0284 261.6091 Red. masses -- 105.9032 105.9032 105.9032 Frc consts -- 1.5780 1.5780 4.2704 IR Inten -- 0.0022 0.0022 0.0000 Atom AN X Y Z X Y Z X Y Z 1 46 -0.25 0.52 0.00 -0.52 -0.25 -0.00 -0.00 0.58 0.00 2 46 -0.32 -0.48 0.00 0.48 -0.32 -0.00 0.50 -0.29 0.00 3 46 0.58 -0.04 0.00 0.04 0.58 -0.00 -0.50 -0.29 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 46 and mass 105.90320 Atom 2 has atomic number 46 and mass 105.90320 Atom 3 has atomic number 46 and mass 105.90320 Molecular mass: 317.70960 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1132.888171132.888172265.77634 X 0.92388 0.38268 0.00000 Y -0.38268 0.92388 0.00000 Z -0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07645 0.07645 0.03823 Rotational constants (GHZ): 1.59304 1.59304 0.79652 Zero-point vibrational energy 3467.2 (Joules/Mol) 0.82867 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 228.81 228.81 376.40 (Kelvin) Zero-point correction= 0.001321 (Hartree/Particle) Thermal correction to Energy= 0.005879 Thermal correction to Enthalpy= 0.006823 Thermal correction to Gibbs Free Energy= -0.029206 Sum of electronic and zero-point Energies= -383.666530 Sum of electronic and thermal Energies= -383.661971 Sum of electronic and thermal Enthalpies= -383.661027 Sum of electronic and thermal Free Energies= -383.697057 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 3.689 11.490 75.831 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.164 Rotational 0.889 2.981 25.894 Vibrational 1.912 5.528 6.774 Vibration 1 0.621 1.892 2.561 Vibration 2 0.621 1.892 2.561 Vibration 3 0.669 1.743 1.651 Q Log10(Q) Ln(Q) Total Bot 0.271665D+14 13.434034 30.933006 Total V=0 0.110016D+15 14.041456 32.331648 Vib (Bot) 0.119962D+01 0.079045 0.182007 Vib (Bot) 1 0.127163D+01 0.104361 0.240301 Vib (Bot) 2 0.127163D+01 0.104361 0.240301 Vib (Bot) 3 0.741860D+00 -0.129678 -0.298594 Vib (V=0) 0.485811D+01 0.686467 1.580649 Vib (V=0) 1 0.186640D+01 0.271005 0.624011 Vib (V=0) 2 0.186640D+01 0.271005 0.624011 Vib (V=0) 3 0.139463D+01 0.144458 0.332627 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.222587D+09 8.347499 19.220828 Rotational 0.101740D+06 5.007490 11.530172 propenyl dieniliy IR Spectrum 2 1 6 5 2 9 X X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 46 -0.000000000 -0.000000992 -0.000000000 2 46 -0.000000859 0.000000496 0.000000000 3 46 0.000000859 0.000000496 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000992 RMS 0.000000573 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.337944D-01 2 0.000000D+00 0.125216D+00 3 0.000000D+00 0.000000D+00 0.354303D-04 4 -0.168981D-01 0.499205D-01 0.000000D+00 0.102360D+00 5 0.292495D-01 -0.626070D-01 0.000000D+00 -0.395867D-01 0.566498D-01 6 0.000000D+00 0.000000D+00 -0.177152D-04 0.000000D+00 0.000000D+00 7 -0.168982D-01 -0.499205D-01 0.000000D+00 -0.854614D-01 0.103355D-01 8 -0.292495D-01 -0.626070D-01 0.000000D+00 -0.103355D-01 0.595625D-02 9 0.000000D+00 0.000000D+00 -0.177152D-04 0.000000D+00 0.000000D+00 6 7 8 9 6 0.354303D-04 7 0.000000D+00 0.102361D+00 8 0.000000D+00 0.395866D-01 0.566498D-01 9 -0.177152D-04 0.000000D+00 0.000000D+00 0.354303D-04 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Force constants in internal coordinates: 1 2 3 1 0.755235D-01 2 0.795286D-02 0.755235D-01 3 0.795286D-02 0.795286D-02 0.755235D-01 Leave Link 716 at Fri Jan 18 03:26:38 2019, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /gaussian16/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000000573 RMS 0.000000573 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R1 0.07552 R2 0.00795 0.07552 R3 0.00795 0.00795 0.07552 ITU= 0 Eigenvalues --- 0.06757 0.06757 0.09143 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.62D-06 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 6.53D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.62545 -0.00000 0.00000 -0.00001 -0.00001 4.62544 R2 4.62545 -0.00000 0.00000 -0.00001 -0.00001 4.62544 R3 4.62545 -0.00000 0.00000 -0.00001 -0.00001 4.62544 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-5.383100D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4477 -DE/DX = 0.0 ! ! R2 R(1,3) 2.4477 -DE/DX = 0.0 ! ! R3 R(2,3) 2.4477 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jan 18 03:26:38 2019, MaxMem= 1610612736 cpu: 0.0 elap: 0.0 (Enter /gaussian16/g16/l9999.exe) Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.107801D+03 0.159745D+02 0.177740D+02 aniso 0.353731D+02 0.524176D+01 0.583224D+01 xx 0.119592D+03 0.177217D+02 0.197181D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.119592D+03 0.177218D+02 0.197181D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.842191D+02 0.124800D+02 0.138859D+02 ---------------------------------------------------------------------- 1\1\GINC-ROSTOV\Freq\RPBE1PBE\def2TZVPP\Pd3\NIKITA\18-Jan-2019\0\\#P G eom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2TZVPP Freq\\p ropenyl dieniliy\\0,1\Pd,0.0000002285,1.4131702395,0.\Pd,1.223841213,- 0.7065853177,0.\Pd,-1.2238414416,-0.7065849219,0.\\Version=EM64L-G16Re vB.01\State=1-A1'\HF=-383.6678502\RMSD=1.221e-10\RMSF=5.728e-07\ZeroPo int=0.0013206\Thermal=0.0058791\Dipole=0.,0.,0.\DipoleDeriv=0.009016,0 .,0.,0.,-0.0090146,0.,0.,0.,-0.0000139,-0.0045075,0.0078083,0.,0.00781 29,0.0045078,0.,0.,0.,-0.0000035,-0.0045075,-0.0078083,0.,-0.0078129,0 .0045078,0.,0.,0.,-0.0000035\Polar=119.5921768,0.,119.592369,0.,0.,84. 2191458\Quadrupole=2.5018021,2.5018021,-5.0036042,0.,0.,0.\PG=D03H [3C 2(Pd1)]\NImag=0\\0.03379441,0.00000001,0.12521587,0.,0.,0.00003543,-0. 01689815,0.04992046,0.,0.10236049,0.02924952,-0.06260699,0.,-0.0395866 6,0.05664979,0.,0.,-0.00001772,0.,0.,0.00003543,-0.01689817,-0.0499204 7,0.,-0.08546139,0.01033549,0.,0.10236052,-0.02924953,-0.06260697,0.,- 0.01033546,0.00595625,0.,0.03958665,0.05664976,0.,0.,-0.00001772,0.,0. ,-0.00001772,0.,0.,0.00003543\\0.,0.00000099,0.,0.00000086,-0.00000050 ,0.,-0.00000086,-0.00000050,0.\\\@ PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Job cpu time: 0 days 0 hours 4 minutes 3.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 40.6 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 18 03:26:38 2019.