Faculty for Chemistry and Pharmacy - Group of Prof. Zipse
 

A Typical Gaussian Output File

The first part of the Gaussian 16 output file states in considerable detail the contents of the license agreement. This should be taken seriously. Gaussian 16 is no public domain software!!

 Entering Gaussian System, Link 0=/scr1/g16_a.03_sse4/g16/g16
 Initial command:
 /scr1/g16_a.03_sse4/g16/l1.exe "/scr1/zipse/17061/Gau-21572.inp" -scrdir="/scr1/zipse/17061/"
 Entering Link 1 = /scr1/g16_a.03_sse4/g16/l1.exe PID=     21576.

 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            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 A.03,
 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.

Actual program output specific to a certain calculation starts with a statement of the program version (here Gaussian 16), program revision (here A.03), and the current date. Subsequently the keywords used in the input file are repeated together with other general settings such as the amount of main memory available for the calculations (here 16000MB), and the location of a binary checkpoint file for storage of important results (here /scr1/zipse/17079/watdim01.chk). The calculation performed here is the B3LYP/6-31+G(d,p) geometry optimization of the water dimer, complemented by the D3 dispersion correction.

  ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                10-Mar-2020 
 ******************************************
 %chk=/scr1/zipse/17079/watdim01.chk
 %CPU=0-7
 SetSPE:  set environment variable "MP_BIND" = "yes"
 SetSPE:  set environment variable "MP_BLIST" = "0,1,2,3,4,5,6,7"
 Will use up to    8 processors via shared memory.
 %mem=16000MB
 ----------------------------------------------------------------------
 #p b3lyp/6-31+G(d,p) opt=(Z-Matrix) iop(1/7=30) int=ultrafine Empirica
 lDispersion=GD3
 ----------------------------------------------------------------------

The keywords are transformed by Gaussian into a sequence of subroutine calls termed "links". The links are given together with the corresponding options set for each link in a proprietary format. Provided that the "#P" option is used in the input file, Gaussian prints out elapsed CPU times after leaving a link.

  1/7=30,10=7,18=40,26=4,38=1/1,3;
 2/12=2,17=6,18=5,29=3,40=1/2;
 3/5=1,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,75=-5,124=31/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/29=1/1,2,3,16;
 1/7=30,10=7,18=40,26=4/3(2);
 2/29=3/2;
 99//99;
 2/29=3/2;
 3/5=1,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,75=-5,124=31/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/7=30,18=40,26=4/3(-5);
 2/29=3/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 Leave Link    1 at Tue Mar 10 15:04:55 2020, MaxMem=  2097152000 cpu:               0.7 elap:               0.1

In link L101 the program reads in or retrieves from the checkpoint file the structure of the system together with other parameters and prints the structure (in a slightly modified format) together with overall charge and spin multiplicity and the comments supplied in the input file. It is good practice to include the name of the input file in the comments of the job. The system chosen here is the water dimer in its electronic ground state.

(Enter /scr1/g16_a.03_sse4/g16/l101.exe)
 ----------------------------------------------------------------------
 watdim01 water dimer, B3LYP-D3/6-31+G(d,p) opt tight, Cs, int=ultrafin
 e
 ----------------------------------------------------------------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 O1
 H2                   1    r2
 H3                   1    r3       2    a3
 X4                   2     1.       1     90.      3     180.     0
 O5                   2    r5       4    a5       1     180.     0
 H6                   5    r6       2    a6       4    d6       0
 H7                   5    r6       2    a6       4    -d6      0
       Variables:
  r2                    0.9732
  r3                    0.9641
  r5                    1.9128
  r6                    0.9659
  a3                  105.9
  a5                   83.1
  a6                  112.1
  d6                   59.6

 ITRead=  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1
 NAtoms=      6 NQM=        6 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6
 IAtWgt=          16           1           1          16           1           1
 AtmWgt=  15.9949146   1.0078250   1.0078250  15.9949146   1.0078250   1.0078250
 NucSpn=           0           1           1           0           1           1
 AtZEff=  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460
 AtZNuc=   8.0000000   1.0000000   1.0000000   8.0000000   1.0000000   1.0000000
 Leave Link  101 at Tue Mar 10 15:04:55 2020, MaxMem=  2097152000 cpu:               1.6 elap:               0.2

Link L103 initiallizes the Berny geometry optimization algorithm named after its creator Bernhard Schlegel. This includes the generation of second derivative estimates for the optimization variables.

(Enter /scr1/g16_a.03_sse4/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                       ----------------------------
                       !    Initial Parameters    !
                       ! (Angstroms and Degrees)  !
 ----------------------                            ----------------------
 !      Name          Value   Derivative information (Atomic Units)     !
 ------------------------------------------------------------------------
 !       r2          0.9732   estimate D2E/DX2                          !
 !       r3          0.9641   estimate D2E/DX2                          !
 !       r5          1.9128   estimate D2E/DX2                          !
 !       r6          0.9659   estimate D2E/DX2                          !
 !       a3        105.9      estimate D2E/DX2                          !
 !       a5         83.1      estimate D2E/DX2                          !
 !       a6        112.1      estimate D2E/DX2                          !
 !       d6         59.6      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 Tue Mar 10 15:04:55 2020, MaxMem=  2097152000 cpu:               0.3 elap:               0.1

Link L202 determines, among others, the symmetry of the system, decides on the symmetry properties that will be used in the actual quantum mechanical calculations and rotates the molecule such that the center of mass is located in the origin of the cartesian coordinate system, the principal axis (so it exists) points along the z-axis, and the principal plane of symmetry (so it exists) is located in the yz-plane. The resulting orientation is printed as "Standard orientation", which serves as the reference description for all information regarding the wavefunction and first and second derivatives of the energy with respect to structural parameters.

 (Enter /scr1/g16_a.03_sse4/g16/l202.exe)
 ---------------------------------------------------------------------------------------------------
                            Z-MATRIX (ANGSTROMS AND DEGREES)
   CD    Cent   Atom    N1       Length/X        N2       Alpha/Y        N3        Beta/Z          J
 ---------------------------------------------------------------------------------------------------
      1      1  O
      2      2  H        1   0.973200(     1)
      3      3  H        1   0.964100(     2)      2  105.900(     7)
      4         X        2   1.000000(     3)      1   90.000(     8)      3  180.000(    12)      0
      5      4  O        2   1.912800(     4)      4   83.100(     9)      1  180.000(    13)      0
      6      5  H        5   0.965900(     5)      2  112.100(    10)      4   59.600(    14)      0
      7      6  H        5   0.965900(     6)      2  112.100(    11)      4  -59.600(    15)      0
 ---------------------------------------------------------------------------------------------------
                         Z-Matrix orientation:
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.000000    0.000000    0.000000
      2          1           0        0.000000    0.000000    0.973200
      3          1           0        0.927215    0.000000   -0.264124
      4         -1           0       -1.000000    0.000000    0.973200
      5          8           0       -0.229798    0.000000    2.872146
      6          1           0       -0.723042   -0.771893    3.178503
      7          1           0       -0.723042    0.771893    3.178503
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  H    0.973200   0.000000
     3  H    0.964100   1.546188   0.000000
     4  X    1.395392   1.000000   2.290224   0.000000
     5  O    2.881325   1.912800   3.342883   2.049197   0.000000
     6  H    3.349849   2.445807   3.894977   2.352847   0.965900
     7  H    3.349849   2.445807   3.894977   2.352847   0.965900
                    6          7
     6  H    0.000000
     7  H    1.543786   0.000000
 Stoichiometry    H4O2
 Framework group  CS[SG(H2O2),X(H2)]
 Deg. of freedom     8
 Full point group                 CS      NOp   2
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        0.002317    1.506778    0.000000
      2          1           0       -0.075300    0.536678    0.000000
      3          1           0       -0.900880    1.844010   -0.000000
      4          8           0        0.002317   -1.374547   -0.000000
      5          1           0        0.469556   -1.719266    0.771893
      6          1           0        0.469556   -1.719266   -0.771893
 ---------------------------------------------------------------------
 Rotational constants (GHZ):         217.7713744           6.5254061           6.5185686
 Leave Link  202 at Tue Mar 10 15:04:55 2020, MaxMem=  2097152000 cpu:               0.3 elap:               0.1

Link L301 loads all components necessary for the actual quantum mechanical part of the calculation. In addition, it also lists the nuclear repulsion energies as well as the London dispersion energies calculated accoring to the D3 formula (both in Hartree).

 (Enter /scr1/g16_a.03_sse4/g16/l301.exe)
 Standard basis: 6-31+G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are    41 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    17 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    41 symmetry adapted basis functions of A'  symmetry.
 There are    17 symmetry adapted basis functions of A"  symmetry.
    58 basis functions,    92 primitive gaussians,    58 cartesian basis functions
    10 alpha electrons       10 beta electrons
       nuclear repulsion energy        36.6574882778 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131
 NAtoms=    6 NActive=    6 NUniq=    5 SFac= 1.44D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D3 Dispersion energy=       -0.0011777681 Hartrees.
 Nuclear repulsion after empirical dispersion term =       36.6563105097 Hartrees.
 Leave Link  301 at Tue Mar 10 15:04:55 2020, MaxMem=  2097152000 cpu:               0.8 elap:               0.2

Link L302 calculates a number of integrals necessary for the subsequent SCF (energy) calculation.

 (Enter /scr1/g16_a.03_sse4/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
 NBasis=    58 RedAO= T EigKep=  9.40D-03  NBF=    41    17
 NBsUse=    58 1.00D-06 EigRej= -1.00D+00 NBFU=    41    17
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=    58    58    58    58    58 MxSgAt=     6 MxSgA2=     6.
 Leave Link  302 at Tue Mar 10 15:04:56 2020, MaxMem=  2097152000 cpu:               2.0 elap:               0.4
 (Enter /scr1/g16_a.03_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar 10 15:04:56 2020, MaxMem=  2097152000 cpu:               0.6 elap:               0.2

Before the actual energy calculation is performed, a guess for the wavefunction is obtained using either the Hueckel, the INDO, or the Harris functional method. Alternatively, a guess can also be read from the checkpoint or the input file.

ExpMin= 8.45D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -152.930023882396
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess orbital symmetries:
       Occupied  (A') (A') (A') (A') (A") (A') (A') (A') (A') (A")
       Virtual   (A') (A') (A") (A') (A') (A") (A') (A') (A') (A")
                 (A') (A') (A") (A') (A') (A') (A") (A") (A') (A')
                 (A') (A') (A') (A') (A") (A") (A') (A') (A") (A')
                 (A') (A') (A") (A') (A") (A') (A") (A") (A') (A")
                 (A') (A') (A') (A') (A") (A') (A') (A')
 The electronic state of the initial guess is 1-A'.
 Leave Link  401 at Tue Mar 10 15:04:57 2020, MaxMem=  2097152000 cpu:               3.4 elap:               0.6

Calculation of the B3LYP-D3/6-31+G(d,p) energy of the system is done in link 502. Some parameters such as the currently selected convergence criteria are listed first. The final SCF energy given as E(RB3LYP) = -152.878894550 is the energy of the system with respect to its nuclei and electrons at infinite separation. The energy is given in atomic units (Hartree).

  (Enter /scr1/g16_a.03_sse4/g16/l502.exe)
 Keep R1 ints in memory in symmetry-blocked form, NReq=8507020.
 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=   1711 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  2097152000 LenX=  2096381930 LenY=  2096378125
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -152.743601726217
 DIIS: error= 5.75D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -152.743601726217     IErMin= 1 ErrMin= 5.75D-02
 ErrMax= 5.75D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-01 BMatP= 1.80D-01
 IDIUse=3 WtCom= 4.25D-01 WtEn= 5.75D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.147 Goal=   None    Shift=    0.000
 GapD=    0.147 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=1.16D-02 MaxDP=1.88D-01              OVMax= 2.39D-01

 Cycle   2  Pass 0  IDiag  1:
 E= -152.770728734045     Delta-E=       -0.027127007828 Rises=F Damp=T
 DIIS: error= 2.20D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -152.770728734045     IErMin= 2 ErrMin= 2.20D-02
 ErrMax= 2.20D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-02 BMatP= 1.80D-01
 IDIUse=3 WtCom= 7.80D-01 WtEn= 2.20D-01
 Coeff-Com:  0.248D+00 0.752D+00
 Coeff-En:   0.408D+00 0.592D+00
 Coeff:      0.283D+00 0.717D+00
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=1.59D-03 MaxDP=2.22D-02 DE=-2.71D-02 OVMax= 1.56D-01

 Cycle   3  Pass 0  IDiag  1:
 E= -152.878518174001     Delta-E=       -0.107789439956 Rises=F Damp=F
 DIIS: error= 3.24D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -152.878518174001     IErMin= 3 ErrMin= 3.24D-03
 ErrMax= 3.24D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-04 BMatP= 2.18D-02
 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.24D-02
 Coeff-Com:  0.527D-01 0.260D-01 0.921D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.510D-01 0.252D-01 0.924D+00
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.11D-04 MaxDP=6.88D-03 DE=-1.08D-01 OVMax= 6.78D-03

 Cycle   4  Pass 0  IDiag  1:
 E= -152.878733235554     Delta-E=       -0.000215061553 Rises=F Damp=F
 DIIS: error= 1.83D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -152.878733235554     IErMin= 4 ErrMin= 1.83D-03
 ErrMax= 1.83D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-04 BMatP= 5.57D-04
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.83D-02
 Coeff-Com:  0.206D-01-0.213D-01 0.552D+00 0.448D+00
 Coeff-En:   0.000D+00 0.000D+00 0.247D+00 0.753D+00
 Coeff:      0.202D-01-0.209D-01 0.547D+00 0.454D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.56D-04 MaxDP=2.67D-03 DE=-2.15D-04 OVMax= 3.17D-03

 Cycle   5  Pass 0  IDiag  1:
 E= -152.878887109784     Delta-E=       -0.000153874230 Rises=F Damp=F
 DIIS: error= 2.99D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -152.878887109784     IErMin= 5 ErrMin= 2.99D-04
 ErrMax= 2.99D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-06 BMatP= 2.22D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03
 Coeff-Com:  0.477D-02-0.121D-01 0.121D+00 0.173D+00 0.713D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.475D-02-0.121D-01 0.121D+00 0.173D+00 0.714D+00
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.42D-05 MaxDP=4.78D-04 DE=-1.54D-04 OVMax= 5.63D-04

 Cycle   6  Pass 0  IDiag  1:
 E= -152.878891926835     Delta-E=       -0.000004817052 Rises=F Damp=F
 DIIS: error= 7.44D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -152.878891926835     IErMin= 6 ErrMin= 7.44D-05
 ErrMax= 7.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 6.73D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-02-0.164D-02 0.900D-02 0.984D-02 0.681D-01 0.914D+00
 Coeff:      0.108D-02-0.164D-02 0.900D-02 0.984D-02 0.681D-01 0.914D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.63D-06 MaxDP=8.14D-05 DE=-4.82D-06 OVMax= 1.06D-04

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   7  Pass 1  IDiag  1:
 E= -152.878894549352     Delta-E=       -0.000002622517 Rises=F Damp=F
 DIIS: error= 5.99D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -152.878894549352     IErMin= 1 ErrMin= 5.99D-06
 ErrMax= 5.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 1.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.63D-06 MaxDP=8.14D-05 DE=-2.62D-06 OVMax= 2.45D-05

 Cycle   8  Pass 1  IDiag  1:
 E= -152.878894548703     Delta-E=        0.000000000649 Rises=F Damp=F
 DIIS: error= 7.83D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -152.878894549352     IErMin= 1 ErrMin= 5.99D-06
 ErrMax= 7.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 1.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.602D+00 0.398D+00
 Coeff:      0.602D+00 0.398D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.83D-07 MaxDP=9.75D-06 DE= 6.49D-10 OVMax= 1.11D-05

 Cycle   9  Pass 1  IDiag  1:
 E= -152.878894550440     Delta-E=       -0.000000001737 Rises=F Damp=F
 DIIS: error= 3.39D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -152.878894550440     IErMin= 3 ErrMin= 3.39D-07
 ErrMax= 3.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-12 BMatP= 1.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.633D-01 0.613D-01 0.875D+00
 Coeff:      0.633D-01 0.613D-01 0.875D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.94D-08 MaxDP=1.09D-06 DE=-1.74D-09 OVMax= 8.59D-07

 Cycle  10  Pass 1  IDiag  1:
 E= -152.878894550445     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.37D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -152.878894550445     IErMin= 4 ErrMin= 1.37D-07
 ErrMax= 1.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 5.39D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-01-0.254D-02 0.292D+00 0.724D+00
 Coeff:     -0.139D-01-0.254D-02 0.292D+00 0.724D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.99D-08 MaxDP=2.54D-07 DE=-4.66D-12 OVMax= 3.22D-07

 Cycle  11  Pass 1  IDiag  1:
 E= -152.878894550445     Delta-E=       -0.000000000000 Rises=F Damp=F
 DIIS: error= 8.69D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -152.878894550445     IErMin= 5 ErrMin= 8.69D-08
 ErrMax= 8.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-13 BMatP= 1.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-01-0.385D-02 0.116D+00 0.455D+00 0.444D+00
 Coeff:     -0.103D-01-0.385D-02 0.116D+00 0.455D+00 0.444D+00
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.58D-09 MaxDP=1.26D-07 DE=-3.13D-13 OVMax= 1.46D-07

 SCF Done:  E(RB3LYP) =  -152.878894550     A.U. after   11 cycles
            NFock= 11  Conv=0.66D-08     -V/T= 2.0093
 KE= 1.514731736797D+02 PE=-4.339389047194D+02 EE= 9.293052597946D+01
 Leave Link  502 at Tue Mar 10 15:04:58 2020, MaxMem=  2097152000 cpu:               8.7 elap:               1.2

Selected information on the optimized Kohn-Sham orbitals connected to the B3LYP energy calculation is printed along with a Mulliken population analysis in link 601. For all MOs of the system the program lists the irreducible representations (A' or A'' for a Cs symmetric system), the MO energies (in Hartree), and the overal state symmetry of the system.

  (Enter /scr1/g16_a.03_sse4/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A') (A') (A') (A') (A") (A') (A') (A') (A') (A")
       Virtual   (A') (A') (A") (A') (A') (A") (A') (A') (A") (A')
                 (A') (A') (A") (A') (A') (A') (A") (A') (A') (A")
                 (A') (A') (A') (A') (A") (A') (A") (A') (A") (A')
                 (A') (A") (A') (A') (A") (A') (A") (A') (A") (A")
                 (A') (A') (A') (A') (A") (A') (A') (A')
 The electronic state is 1-A'.
 Alpha  occ. eigenvalues --  -19.19882 -19.13583  -1.05110  -0.98861  -0.56968
 Alpha  occ. eigenvalues --   -0.51472  -0.42850  -0.36657  -0.34633  -0.29195
 Alpha virt. eigenvalues --    0.00366   0.06676   0.09711   0.12864   0.15529
 Alpha virt. eigenvalues --    0.16356   0.18380   0.20735   0.21948   0.26400
 Alpha virt. eigenvalues --    0.28241   0.31585   0.88445   0.94996   0.99141
 Alpha virt. eigenvalues --    1.05615   1.06550   1.10626   1.11725   1.14415
 Alpha virt. eigenvalues --    1.15069   1.16650   1.30301   1.41085   1.47485
 Alpha virt. eigenvalues --    1.50740   1.54225   1.57983   1.66565   1.79210
 Alpha virt. eigenvalues --    2.19808   2.21325   2.27578   2.36224   2.47575
 Alpha virt. eigenvalues --    2.55509   2.59683   2.62527   2.66593   2.69147
 Alpha virt. eigenvalues --    3.00484   3.05600   3.30023   3.42109   3.48644
 Alpha virt. eigenvalues --    3.61957   4.00080   4.09560
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  O    8.240928   0.272300   0.273918  -0.025955   0.001285   0.001285
     2  H    0.272300   0.338679  -0.021509  -0.013372  -0.000111  -0.000111
     3  H    0.273918  -0.021509   0.400209   0.001881   0.000019   0.000019
     4  O   -0.025955  -0.013372   0.001881   8.232025   0.281673   0.281673
     5  H    0.001285  -0.000111   0.000019   0.281673   0.363030  -0.021946
     6  H    0.001285  -0.000111   0.000019   0.281673  -0.021946   0.363030
 Mulliken charges:
               1
     1  O   -0.763760
     2  H    0.424122
     3  H    0.345463
     4  O   -0.757926
     5  H    0.376050
     6  H    0.376050
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  O    0.005825
     4  O   -0.005825
 Electronic spatial extent (au):  =            189.2808
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0631    Y=             -3.0081    Z=              0.0000  Tot=              3.0088
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -12.2566   YY=            -12.3864   ZZ=            -12.2257
   XY=             -6.8865   XZ=              0.0000   YZ=             -0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.0330   YY=             -0.0968   ZZ=              0.0639
   XY=             -6.8865   XZ=              0.0000   YZ=             -0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -1.1136  YYY=            -10.8467  ZZZ=              0.0000  XYY=             -0.6430
  XXY=              1.1412  XXZ=              0.0000  XZZ=              1.1077  YZZ=             -6.6414
  YYZ=              0.0000  XYZ=             -0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -15.0069 YYYY=           -176.2245 ZZZZ=            -14.5663 XXXY=             -0.0839
 XXXZ=              0.0000 YYYX=            -20.4737 YYYZ=             -0.0000 ZZZX=              0.0000
 ZZZY=             -0.0000 XXYY=            -28.1148 XXZZ=             -4.8761 YYZZ=            -29.0117
 XXYZ=             -0.0000 YYXZ=              0.0000 ZZXY=             -0.9830
 N-N= 3.665631050975D+01 E-N=-4.339389032051D+02  KE= 1.514731736797D+02
 Symmetry A'   KE= 1.434256747485D+02
 Symmetry A"   KE= 8.047498931260D+00
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Mar 10 15:04:59 2020, MaxMem=  2097152000 cpu:               1.9 elap:               0.4

For each geometry optimization step, the Berny geometry optimization algorithm requires the calculation of the first derivatives of the energy with respect to all structural coordinates together with an estimate for the respective second derivatives. All of this is done in the L70x links.

 (Enter /scr1/g16_a.03_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient.
 Leave Link  701 at Tue Mar 10 15:04:59 2020, MaxMem=  2097152000 cpu:               1.5 elap:               0.3
 (Enter /scr1/g16_a.03_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar 10 15:04:59 2020, MaxMem=  2097152000 cpu:               0.3 elap:               0.1
 (Enter /scr1/g16_a.03_sse4/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.
 Leave Link  703 at Tue Mar 10 15:05:00 2020, MaxMem=  2097152000 cpu:               5.0 elap:               0.8
 (Enter /scr1/g16_a.03_sse4/g16/l716.exe)
 Dipole        =-2.48342188D-02-1.18349195D+00 2.22044605D-16
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000091919    0.000000000    0.000035477
      2        1          -0.000053993    0.000000000    0.000030728
      3        1          -0.000034339    0.000000000   -0.000053753
      4        8          -0.000107190    0.000000000    0.000037377
      5        1           0.000051802    0.000046852   -0.000024914
      6        1           0.000051802   -0.000046852   -0.000024914
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000107190 RMS     0.000048028
 -----------------------------------------------------------------------------------------------
                       Internal Coordinate Forces (Hartree/Bohr or radian)
  Cent   Atom   N1       Length/X         N2         Alpha/Y        N3         Beta/Z          J
 -----------------------------------------------------------------------------------------------
      1  O
      2  H        1   0.000018(     1)
      3  H        1  -0.000018(     2)      2   0.000111(     7)
         X        2   0.000000(     3)      1  -0.000005(     8)      3  -0.000000(    12)     0
      4  O        2  -0.000012(     4)      4  -0.000005(     9)      1  -0.000000(    13)     0
      5  H        5  -0.000072(     5)      2  -0.000008(    10)      4   0.000031(    14)     0
      6  H        5  -0.000072(     6)      2  -0.000008(    11)      4  -0.000031(    15)     0
 -----------------------------------------------------------------------------------------------
 Internal  Forces:  Max     0.000111324 RMS     0.000041269
 Force constants in Cartesian coordinates:
                1             2             3             4             5
      1  0.656033D+00
      2  0.000000D+00  0.290543D+00
      3 -0.852348D-01  0.000000D+00  0.612850D+00
      4 -0.171639D+00  0.000000D+00 -0.459258D-01  0.221819D+00
      5  0.000000D+00 -0.489042D+00  0.000000D+00  0.000000D+00  0.845200D+00
      6 -0.451801D-02  0.000000D+00 -0.527284D+00  0.161380D-02  0.000000D+00
      7 -0.521728D+00  0.000000D+00  0.131161D+00  0.130823D-01  0.000000D+00
      8  0.000000D+00  0.297362D-01  0.000000D+00  0.000000D+00 -0.524152D-01
      9  0.852348D-01  0.000000D+00 -0.855655D-01  0.459258D-01  0.000000D+00
     10  0.373348D-01  0.000000D+00  0.000000D+00 -0.657877D-01  0.000000D+00
     11  0.000000D+00  0.174993D+00  0.000000D+00  0.000000D+00 -0.326772D+00
     12  0.451801D-02  0.000000D+00  0.000000D+00 -0.248455D-01  0.000000D+00
     13  0.000000D+00  0.527072D-02  0.000000D+00  0.126279D-02 -0.637409D-02
     14  0.000000D+00 -0.311487D-02  0.000000D+00  0.380328D-02  0.115146D-01
     15  0.000000D+00  0.637827D-03  0.000000D+00  0.116158D-01  0.187497D-01
     16  0.000000D+00 -0.527072D-02  0.000000D+00  0.126279D-02  0.637409D-02
     17  0.000000D+00 -0.311487D-02  0.000000D+00 -0.380328D-02  0.115146D-01
     18  0.000000D+00 -0.637827D-03  0.000000D+00  0.116158D-01 -0.187497D-01
                6             7             8             9            10
      6  0.576859D+00
      7  0.000000D+00  0.508646D+00
      8  0.000000D+00  0.000000D+00  0.450434D-02
      9  0.000000D+00 -0.131161D+00  0.000000D+00  0.855655D-01
     10  0.259858D-02  0.000000D+00  0.000000D+00  0.000000D+00  0.405393D+00
     11  0.000000D+00  0.000000D+00  0.181746D-01  0.000000D+00  0.000000D+00
     12 -0.523863D-01  0.000000D+00  0.000000D+00  0.000000D+00 -0.202055D+00
     13  0.152815D-03  0.000000D+00  0.000000D+00  0.000000D+00 -0.188470D+00
     14  0.460248D-03  0.000000D+00  0.000000D+00  0.000000D+00 -0.186477D+00
     15  0.140567D-02  0.000000D+00  0.000000D+00  0.000000D+00  0.997282D-01
     16  0.152815D-03  0.000000D+00  0.000000D+00  0.000000D+00 -0.188470D+00
     17 -0.460248D-03  0.000000D+00  0.000000D+00  0.000000D+00  0.186477D+00
     18  0.140567D-02  0.000000D+00  0.000000D+00  0.000000D+00  0.997282D-01
               11            12            13            14            15
     11  0.853505D+00
     12  0.000000D+00  0.284259D+00
     13 -0.221039D+00  0.111191D+00  0.164743D+00
     14 -0.359950D+00  0.981421D-01  0.202408D+00  0.368961D+00
     15  0.103402D+00 -0.115936D+00 -0.977897D-01 -0.110696D+00  0.105882D+00
     16  0.221039D+00  0.111191D+00  0.224644D-01 -0.197345D-01 -0.135544D-01
     17 -0.359950D+00 -0.981421D-01  0.197345D-01 -0.174104D-01 -0.120938D-01
     18 -0.103402D+00 -0.115936D+00 -0.135544D-01  0.120938D-01  0.864841D-02
               16            17            18
     16  0.164743D+00
     17 -0.202408D+00  0.368961D+00
     18 -0.977897D-01  0.110696D+00  0.105882D+00
 Force constants in internal coordinates:
                1             2             3             4             5
      1  0.527284D+00
      2  0.000000D+00  0.546008D+00
      3  0.000000D+00  0.000000D+00  0.000000D+00
      4  0.000000D+00  0.000000D+00  0.000000D+00  0.499264D-01
      5  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.542235D+00
      6  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      7  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      8  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
      9  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
     10  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
     11  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
     12  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
     13  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
     14  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
     15  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
                6             7             8             9            10
      6  0.542235D+00
      7  0.000000D+00  0.160000D+00
      8  0.000000D+00  0.000000D+00  0.250000D+00
      9  0.000000D+00  0.000000D+00  0.250000D+00  0.250000D+00
     10  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.206886D+00
     11  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.468864D-01
     12  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
     13  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
     14  0.000000D+00  0.000000D+00 -0.207972D-05 -0.207972D-05 -0.667996D-01
     15  0.000000D+00  0.000000D+00  0.207972D-05  0.207972D-05  0.667996D-01
               11            12            13            14            15
     11  0.206886D+00
     12  0.000000D+00  0.138289D-01
     13  0.000000D+00  0.114276D+00  0.126305D+01
     14 -0.667996D-01  0.000000D+00 -0.191448D-01  0.100831D+00
     15  0.667996D-01  0.000000D+00 -0.191448D-01 -0.985306D-01  0.100831D+00
 Leave Link  716 at Tue Mar 10 15:05:00 2020, MaxMem=  2097152000 cpu:               0.6 elap:               0.1 

The program then jumps back to the actual geometry optimizer in link L103, which lists the actual gradients for all optimization parameters in the "-DE/DX" column together with structural parameters with a reduced energy gradient. The optimization variable "r2", for example, is predicted to have a slightly longer value listed in the "New X" column as 1.83912. This value is given in atomic units, which for distance parameters equates to the Bohr unit (or 0.529177209 Angstroms). A distance of 1.83912 Bohr thus equates to 0.973218 Angstroms. A the end of this ouptut block we find a short summary of the current status of the geometry optimization, listing largest and average (that is room mean square, RMS) gradients for the system under study as well as maximum and RMS displacements of the structural coordinates.

 (Enter /scr1/g16_a.03_sse4/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   1 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          r2        r3        r5        r6        a3
           r2           0.52728
           r3          -0.00000   0.54601
           r5          -0.00000  -0.00000   0.04993
           r6           0.00000  -0.00000  -0.00000   1.08447
           a3           0.00000  -0.00000  -0.00000   0.00000   0.16000
           a5          -0.00000   0.00000   0.00000  -0.00000  -0.00000
           a6          -0.00000  -0.00000  -0.00000  -0.00000  -0.00000
           d6          -0.00000  -0.00000   0.00000   0.00000  -0.00000
                          a5        a6        d6
           a5           0.25000
           a6          -0.00000   0.50755
           d6          -0.00000  -0.26720   0.39872
 ITU=  0
     Eigenvalues ---    0.04993   0.16000   0.18045   0.25000   0.52728
     Eigenvalues ---    0.54601   0.72582   1.08447
 RFO step:  Lambda=-1.11986526D-07 EMin= 4.99264159D-02
 Linear search not attempted -- first point.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    r2        1.83908   0.00002   0.00000   0.00003   0.00003   1.83912
    r3        1.82188  -0.00002   0.00000  -0.00003  -0.00003   1.82185
    r5        3.61467  -0.00001   0.00000  -0.00024  -0.00024   3.61443
    r6        1.82529  -0.00014   0.00000  -0.00013  -0.00013   1.82515
    a3        1.84830   0.00011   0.00000   0.00070   0.00070   1.84900
    a5        1.45037  -0.00000   0.00000  -0.00002  -0.00002   1.45035
    a6        1.95651  -0.00002   0.00000   0.00008   0.00008   1.95659
    d6        1.04022   0.00006   0.00000   0.00021   0.00021   1.04042
         Item               Value     Threshold  Converged?
 Maximum Force            0.000144     0.000045     NO
 RMS     Force            0.000069     0.000030     NO
 Maximum Displacement     0.000696     0.000180     NO
 RMS     Displacement     0.000276     0.000120     NO
 Predicted change in Energy=-5.599326D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar 10 15:05:00 2020, MaxMem=  2097152000 cpu:               0.7 elap:               0.1

The program then loops as many times as needed through links L202, L502, and L70x, and L103 to search for a geometry with lower energy gradients (output not shown here). Eventually, all four convergence criteria listed by link L103 are fulfilled and the geometry optimization is terminated.

 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    r2        1.83911  -0.00000   0.00001  -0.00001   0.00000   1.83912
    r3        1.82181  -0.00000   0.00000  -0.00000   0.00000   1.82181
    r5        3.61334   0.00000  -0.00026   0.00013  -0.00013   3.61321
    r6        1.82513  -0.00000   0.00000  -0.00000  -0.00000   1.82513
    a3        1.84913  -0.00000  -0.00001   0.00001   0.00000   1.84914
    a5        1.45013  -0.00000  -0.00007   0.00000  -0.00007   1.45007
    a6        1.95712   0.00001   0.00017   0.00001   0.00018   1.95730
    d6        1.04084   0.00000   0.00012   0.00001   0.00013   1.04097
         Item               Value     Threshold  Converged?
 Maximum Force            0.000012     0.000045     YES
 RMS     Force            0.000005     0.000030     YES
 Maximum Displacement     0.000179     0.000180     YES
 RMS     Displacement     0.000094     0.000120     YES
 Predicted change in Energy=-1.261591D-09
 Optimization completed.
    -- Stationary point found.
                       ----------------------------
                       !   Optimized Parameters   !
                       ! (Angstroms and Degrees)  !
 ----------------------                            ----------------------
 !      Name          Value   Derivative information (Atomic Units)     !
 ------------------------------------------------------------------------
 !       r2          0.9732   -DE/DX =    0.0                           !
 !       r3          0.9641   -DE/DX =    0.0                           !
 !       r5          1.9121   -DE/DX =    0.0                           !
 !       r6          0.9658   -DE/DX =    0.0                           !
 !       a3        105.9476   -DE/DX =    0.0                           !
 !       a5         83.0865   -DE/DX =    0.0                           !
 !       a6        112.1349   -DE/DX =    0.0                           !
 !       d6         59.6357   -DE/DX =    0.0                           !
 ------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 Largest change from initial coordinates is atom    3       0.001 Angstoms.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar 10 15:05:09 2020, MaxMem=  2097152000 cpu:               0.1 elap:               0.0

For the last (optimized) geometry the program then lists wavefunction characteristics and population analysis data before finishing off in an orderly manner with link L9999 by printing a compact archive entry. This latter block of text includes the optimized geometry, the symmetry of the system (here PG=CS), and the electronic energy (here stated as HF=-152.8788946).

 (Enter /scr1/g16_a.03_sse4/g16/l9999.exe)

 Test job not archived.
 1\1\GINC-R1\FOpt\RB3LYP\6-31+G(d,p)\H4O2\ZIPSE\10-Mar-2020\1\\#p b3lyp
 /6-31+G(d,p) opt=(Z-Matrix) iop(1/7=30) int=ultrafine EmpiricalDispers
 ion=GD3\\watdim01 water dimer, B3LYP-D3/6-31+G(d,p) opt tight, Cs, int
 =ultrafine\\0,1\O\H,1,r2\H,1,r3,2,a3\X,2,1.,1,90.,3,180.,0\O,2,r5,4,a5
 ,1,180.,0\H,5,r6,2,a6,4,d6,0\H,5,r6,2,a6,4,-d6,0\\r2=0.97321674\r3=0.9
 6405809\r5=1.91209922\r6=0.96581912\a3=105.94759891\a5=83.08653053\a6=
 112.13493757\d6=59.63571409\\Version=ES64L-G16RevA.03\State=1-A'\HF=-1
 52.8788946\RMSD=7.843e-09\RMSF=2.439e-06\Dipole=-0.0691062,0.,1.182161
 4\Quadrupole=0.833649,0.045629,-0.8792779,0.,-5.0461332,0.\PG=CS [SG(H
 2O2),X(H2)]\\@


 The most important thing in communication is to hear what isn't being said.
 -- Peter F. Drucker
 Job cpu time:       0 days  0 hours  1 minutes 32.7 seconds.
 Elapsed time:       0 days  0 hours  0 minutes 13.2 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 16 at Tue Mar 10 15:05:09 2020.