 argument  1 = nwchem.nw



============================== echo of input deck ==============================
start nwchem
title "NWChem run using SANDER external interface."
permanent_dir ./perm
scratch_dir ./data
echo
charge -1

geometry units angstroms noautoz nocenter noautosym noprint
C         0.1907320783277023      -0.1764573136860906       0.6454991303991441
Cl       -0.2265468657300120      -0.8864632355209032       2.2819283740044041
Cl       -0.3368673657300121       1.5385114644790967       0.5593851740044041
H        -0.2775195476501520      -0.7410282671473359      -0.1607887050813576
H         1.2795137281612114      -0.1900667362715540       0.5957103607282348
O        -0.3473244107968463      -1.4123083773965368      -2.0903667456710409
H        -1.2795137281612128      -1.5385114644790951      -2.2819283740044045
end

#bq units angstroms
#  force
#  load nwchem.bq format 1 2 3 4
#end

basis
  * library 6-31G*
end

dft
#  convergence energy 1e-8
#  grid fine
  xc becke88 lyp
#  iterations 30
#  mult 1
#  noio
#  direct
#  noprint "final vectors analysis"
vectors input nwchem.movecs
end

mm
vdw load nwchem.parms
coords load nwchem.bq
end

#set geometry:actlist 2 3 4 5 6 7
task dft mm gradient
#task dft mm gradient
#task dft gradient
================================================================================


                                         
                                         


              Northwest Computational Chemistry Package (NWChem) 6.5
              ------------------------------------------------------


                    Environmental Molecular Sciences Laboratory
                       Pacific Northwest National Laboratory
                                Richland, WA 99352

                              Copyright (c) 1994-2013
                       Pacific Northwest National Laboratory
                            Battelle Memorial Institute

             NWChem is an open-source computational chemistry package
                        distributed under the terms of the
                      Educational Community License (ECL) 2.0
             A copy of the license is included with this distribution
                              in the LICENSE.TXT file

                                  ACKNOWLEDGMENT
                                  --------------

            This software and its documentation were developed at the
            EMSL at Pacific Northwest National Laboratory, a multiprogram
            national laboratory, operated for the U.S. Department of Energy
            by Battelle under Contract Number DE-AC05-76RL01830. Support
            for this work was provided by the Department of Energy Office
            of Biological and Environmental Research, Office of Basic
            Energy Sciences, and the Office of Advanced Scientific Computing.


           Job information
           ---------------

    hostname        = we28471
    program         = nwchem
    date            = Mon Jan  5 16:36:14 2015

    compiled        = Mon_Jan_05_16:36:09_2015
    source          = /Users/marat/codes/nwchem-dev
    nwchem branch   = Development
    nwchem revision = 26548
    ga revision     = 10514
    input           = nwchem.nw
    prefix          = nwchem.
    data base       = ./perm/nwchem.db
    status          = startup
    nproc           =        1
    time left       =     -1s



           Memory information
           ------------------

    heap     =   13107196 doubles =    100.0 Mbytes
    stack    =   13107201 doubles =    100.0 Mbytes
    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
    total    =   52428797 doubles =    400.0 Mbytes
    verify   = yes
    hardfail = no 


           Directory information
           ---------------------

  0 permanent = ./perm
  0 scratch   = ./data




                                NWChem Input Module
                                -------------------


                    NWChem run using SANDER external interface.
                    -------------------------------------------


 Summary of "ao basis" -> "" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 *                           6-31G*                   on all atoms 


 Successfully opening file nwchem.bq

 ntot=                  367
 Successfully opening file nwchem.bq

 test=au_ang 
 Successfully opening file nwchem.parms

 nvdw,max_vdw                  720                  720

                                 NWChem DFT Module
                                 -----------------


                    NWChem run using SANDER external interface.


                      Basis "ao basis" -> "ao basis" (cartesian)
                      -----
  C (Carbon)
  ----------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  3.04752490E+03  0.001835
  1 S  4.57369510E+02  0.014037
  1 S  1.03948690E+02  0.068843
  1 S  2.92101550E+01  0.232184
  1 S  9.28666300E+00  0.467941
  1 S  3.16392700E+00  0.362312

  2 S  7.86827240E+00 -0.119332
  2 S  1.88128850E+00 -0.160854
  2 S  5.44249300E-01  1.143456

  3 P  7.86827240E+00  0.068999
  3 P  1.88128850E+00  0.316424
  3 P  5.44249300E-01  0.744308

  4 S  1.68714400E-01  1.000000

  5 P  1.68714400E-01  1.000000

  6 D  8.00000000E-01  1.000000

  Cl (Chlorine)
  -------------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  2.51801000E+04  0.001833
  1 S  3.78035000E+03  0.014034
  1 S  8.60474000E+02  0.069097
  1 S  2.42145000E+02  0.237452
  1 S  7.73349000E+01  0.483034
  1 S  2.62470000E+01  0.339856

  2 S  4.91765000E+02 -0.002297
  2 S  1.16984000E+02 -0.030714
  2 S  3.74153000E+01 -0.112528
  2 S  1.37834000E+01  0.045016
  2 S  5.45215000E+00  0.589353
  2 S  2.22588000E+00  0.465206

  3 P  4.91765000E+02  0.003989
  3 P  1.16984000E+02  0.030318
  3 P  3.74153000E+01  0.129880
  3 P  1.37834000E+01  0.327951
  3 P  5.45215000E+00  0.453527
  3 P  2.22588000E+00  0.252154

  4 S  3.18649000E+00 -0.251830
  4 S  1.14427000E+00  0.061589
  4 S  4.20377000E-01  1.060180

  5 P  3.18649000E+00 -0.014299
  5 P  1.14427000E+00  0.323572
  5 P  4.20377000E-01  0.743507

  6 S  1.42657000E-01  1.000000

  7 P  1.42657000E-01  1.000000

  8 D  7.50000000E-01  1.000000

  H (Hydrogen)
  ------------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  1.87311370E+01  0.033495
  1 S  2.82539370E+00  0.234727
  1 S  6.40121700E-01  0.813757

  2 S  1.61277800E-01  1.000000

  O (Oxygen)
  ----------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  5.48467170E+03  0.001831
  1 S  8.25234950E+02  0.013950
  1 S  1.88046960E+02  0.068445
  1 S  5.29645000E+01  0.232714
  1 S  1.68975700E+01  0.470193
  1 S  5.79963530E+00  0.358521

  2 S  1.55396160E+01 -0.110778
  2 S  3.59993360E+00 -0.148026
  2 S  1.01376180E+00  1.130767

  3 P  1.55396160E+01  0.070874
  3 P  3.59993360E+00  0.339753
  3 P  1.01376180E+00  0.727159

  4 S  2.70005800E-01  1.000000

  5 P  2.70005800E-01  1.000000

  6 D  8.00000000E-01  1.000000



 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 C                           6-31G*                  6       15   3s2p1d
 Cl                          6-31G*                  8       19   4s3p1d
 H                           6-31G*                  2        2   2s
 O                           6-31G*                  6       15   3s2p1d




 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 C                           6-31G*                  6       15   3s2p1d
 Cl                          6-31G*                  8       19   4s3p1d
 H                           6-31G*                  2        2   2s
 O                           6-31G*                  6       15   3s2p1d


  Caching 1-el integrals 

            General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  closed shell.
          No. of atoms     :     7
          No. of electrons :    52
           Alpha electrons :    26
            Beta electrons :    26
          Charge           :    -1
          Spin multiplicity:     1
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations:  30
          AO basis - number of functions:    74
                     number of shells:    34
          Convergence on energy requested: 1.00D-06
          Convergence on density requested: 1.00D-05
          Convergence on gradient requested: 5.00D-04

              XC Information
              --------------
                    Becke 1988 Exchange Functional  1.000          
              Lee-Yang-Parr Correlation Functional  1.000          

             Grid Information
             ----------------
          Grid used for XC integration:  medium    
          Radial quadrature: Mura-Knowles        
          Angular quadrature: Lebedev. 
          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---              ---------- --------- --------- ---------
          C                   0.70       49          10.0       434
          Cl                  1.00       88          11.0       590
          H                   0.35       45          12.0       434
          O                   0.60       49          11.0       434
          Grid pruning is: on 
          Number of quadrature shells:   409
          Spatial weights used:  Erf1

          Convergence Information
          -----------------------
          Convergence aids based upon iterative change in 
          total energy or number of iterations. 
          Levelshifting, if invoked, occurs when the 
          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
          DIIS, if invoked, will attempt to extrapolate 
          using up to (NFOCK): 10 stored Fock matrices.

                    Damping( 0%)  Levelshifting(0.5)       DIIS
                  --------------- ------------------- ---------------
          dE  on:    start            ASAP                start   
          dE off:    2 iters         30 iters            30 iters 


      Screening Tolerance Information
      -------------------------------
          Density screening/tol_rho: 1.00D-10
          AO Gaussian exp screening on grid/accAOfunc:  14
          CD Gaussian exp screening on grid/accCDfunc:  20
          XC Gaussian exp screening on grid/accXCfunc:  20
          Schwarz screening/accCoul: 1.00D-08


 Loading old vectors from job with title :

NWChem run using SANDER external interface.

   Time after variat. SCF:      0.3
   Time prior to 1st pass:      0.3

 Integral file          = ./data/nwchem.aoints.0
 Record size in doubles =    65536    No. of integs per rec  =    43688
 Max. records in memory =      122    Max. records in file   =  1444824
 No. of bits per label  =        8    No. of bits per value  =       64


 #quartets = 1.348D+05 #integrals = 2.587D+06 #direct =  0.0% #cached =100.0%


 Grid_pts file          = ./data/nwchem.gridpts.0
 Record size in doubles =  12289        No. of grid_pts per rec  =   3070
 Max. records in memory =     88        Max. recs in file   =   7705084


           Memory utilization after 1st SCF pass: 
           Heap Space remaining (MW):        4.02             4021500
          Stack Space remaining (MW):       13.11            13106620

   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
 d= 0,ls=0.0,diis     1  -1035.3995420612 -1.22D+03  2.96D-07  5.04D-12     1.9
 d= 0,ls=0.0,diis     2  -1035.3995420761 -1.49D-08  4.35D-07  7.03D-11     2.5


         Total DFT energy =    -1035.399542076100
      One electron energy =    -1811.937641402310
           Coulomb energy =      660.495989431024
    Exchange-Corr. energy =      -71.790017684994
 Nuclear repulsion energy =      187.832127580181

 Numeric. integr. density =       51.999993792899

     Total iterative time =      2.2s



                       DFT Final Molecular Orbital Analysis
                       ------------------------------------

 Vector   12  Occ=2.000000D+00  E=-6.838404D+00
              MO Center= -2.3D-01, -8.9D-01,  2.3D+00, r^2= 5.8D-02
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    18      0.825858  2 Cl px                19      0.386459  2 Cl py         
    20      0.386842  2 Cl pz         

 Vector   13  Occ=2.000000D+00  E=-6.374695D-01
              MO Center= -1.2D-01,  2.9D-01,  1.1D+00, r^2= 2.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    40      0.469450  3 Cl s                 21      0.397241  2 Cl s          
    36     -0.236999  3 Cl s                  2      0.219299  1 C  s          
     6      0.215286  1 C  s                 17     -0.201586  2 Cl s          
    44      0.152740  3 Cl s          

 Vector   14  Occ=2.000000D+00  E=-5.741466D-01
              MO Center= -2.2D-01,  1.3D-01,  1.4D+00, r^2= 2.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    21      0.572885  2 Cl s                 40     -0.509366  3 Cl s          
    17     -0.285024  2 Cl s                 36      0.251932  3 Cl s          
    25      0.223973  2 Cl s                 44     -0.195797  3 Cl s          

 Vector   15  Occ=2.000000D+00  E=-5.115836D-01
              MO Center= -5.9D-01, -1.4D+00, -2.1D+00, r^2= 5.4D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    63      0.477120  6 O  s                 59      0.459117  6 O  s          
    58     -0.211713  6 O  s                 73      0.182444  7 H  s          

 Vector   16  Occ=2.000000D+00  E=-4.167848D-01
              MO Center=  1.3D-01,  8.8D-03,  8.8D-01, r^2= 2.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      0.362357  1 C  s                  2      0.334434  1 C  s          
    40     -0.332955  3 Cl s                 21     -0.320792  2 Cl s          
    44     -0.188080  3 Cl s                 25     -0.185052  2 Cl s          
    56      0.164330  5 H  s                  1     -0.162438  1 C  s          
    36      0.158775  3 Cl s                 17      0.153637  2 Cl s          

 Vector   17  Occ=2.000000D+00  E=-2.504956D-01
              MO Center=  2.4D-01, -8.1D-02,  6.8D-01, r^2= 1.8D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     3      0.409892  1 C  px                56      0.219201  5 H  s          
     7      0.195069  1 C  px                42      0.183436  3 Cl py         
    57      0.164708  5 H  s                 54     -0.157899  4 H  s          
    22      0.155974  2 Cl px         

 Vector   18  Occ=2.000000D+00  E=-2.281241D-01
              MO Center= -9.7D-02,  3.0D-01,  7.0D-01, r^2= 2.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    42      0.365581  3 Cl py                 4     -0.286008  1 C  py         
     5     -0.250245  1 C  pz                23     -0.239948  2 Cl py         
    43     -0.182431  3 Cl pz                54      0.162483  4 H  s          
     8     -0.151741  1 C  py         

 Vector   19  Occ=2.000000D+00  E=-2.215607D-01
              MO Center= -1.6D-01, -8.5D-02,  1.5D+00, r^2= 2.9D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    24      0.442359  2 Cl pz                42     -0.294474  3 Cl py         
     5     -0.265970  1 C  pz                 4      0.223516  1 C  py         
    20     -0.176273  2 Cl pz                28      0.163570  2 Cl pz         
    23     -0.161665  2 Cl py                41      0.155494  3 Cl px         
    25      0.154010  2 Cl s          

 Vector   20  Occ=2.000000D+00  E=-1.193002D-01
              MO Center= -2.5D-01,  2.8D-01,  1.4D+00, r^2= 3.3D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    43      0.383591  3 Cl pz                23      0.318610  2 Cl py         
    24      0.304846  2 Cl pz                41     -0.292376  3 Cl px         
    22     -0.224960  2 Cl px                47      0.224510  3 Cl pz         
    27      0.196884  2 Cl py                45     -0.163664  3 Cl px         
    28      0.160457  2 Cl pz                39     -0.151242  3 Cl pz         

 Vector   21  Occ=2.000000D+00  E=-1.139535D-01
              MO Center= -2.7D-01,  3.0D-01,  1.4D+00, r^2= 3.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    22      0.484173  2 Cl px                41     -0.443256  3 Cl px         
    26      0.282874  2 Cl px                45     -0.256755  3 Cl px         
    43     -0.195680  3 Cl pz                18     -0.190924  2 Cl px         
    42     -0.175615  3 Cl py                37      0.174443  3 Cl px         
    24      0.158872  2 Cl pz         

 Vector   22  Occ=2.000000D+00  E=-9.888669D-02
              MO Center= -2.6D-01,  2.6D-01,  1.4D+00, r^2= 3.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    23      0.528821  2 Cl py                43     -0.482234  3 Cl pz         
    27      0.302825  2 Cl py                47     -0.270235  3 Cl pz         
    19     -0.206649  2 Cl py                39      0.188304  3 Cl pz         
    42      0.158140  3 Cl py         

 Vector   23  Occ=2.000000D+00  E=-9.342304D-02
              MO Center= -1.8D-01,  1.7D-01,  1.2D+00, r^2= 3.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    22      0.414067  2 Cl px                41      0.380763  3 Cl px         
    26      0.252243  2 Cl px                43      0.237520  3 Cl pz         
    45      0.232050  3 Cl px                 3     -0.173738  1 C  px         
    24      0.174370  2 Cl pz                18     -0.162703  2 Cl px         
    57     -0.159192  5 H  s          

 Vector   24  Occ=2.000000D+00  E=-4.450460D-02
              MO Center= -4.3D-01, -1.4D+00, -2.0D+00, r^2= 1.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    63      0.517220  6 O  s                 60      0.465027  6 O  px         
    74     -0.313124  7 H  s                 73     -0.268620  7 H  s          
    64      0.255545  6 O  px                59      0.161366  6 O  s          

 Vector   25  Occ=2.000000D+00  E= 9.463688D-02
              MO Center= -3.4D-01, -1.3D+00, -1.7D+00, r^2= 2.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      0.573878  1 C  s                 62     -0.523095  6 O  pz         
    66     -0.415705  6 O  pz                55     -0.317405  4 H  s          
    61     -0.192240  6 O  py                28      0.171977  2 Cl pz         
    60      0.154293  6 O  px                65     -0.153675  6 O  py         

 Vector   26  Occ=2.000000D+00  E= 1.108512D-01
              MO Center= -3.6D-01, -1.4D+00, -2.1D+00, r^2= 7.4D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    61      0.574056  6 O  py                65      0.493771  6 O  py         
    62     -0.225592  6 O  pz                66     -0.187116  6 O  pz         

 Vector   27  Occ=0.000000D+00  E= 1.283283D-01
              MO Center= -1.2D-01, -8.3D-03,  1.0D+00, r^2= 4.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      1.147805  1 C  s                  9      0.523917  1 C  pz         
    46      0.516822  3 Cl py                28      0.508661  2 Cl pz         
    25     -0.410153  2 Cl s                 44     -0.386732  3 Cl s          
     5      0.345338  1 C  pz                27     -0.305077  2 Cl py         
     8      0.297335  1 C  py                42      0.292630  3 Cl py         

 Vector   28  Occ=0.000000D+00  E= 1.667409D-01
              MO Center= -5.2D-02,  2.1D-01,  9.2D-01, r^2= 3.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     8      0.794149  1 C  py                46      0.654221  3 Cl py         
    28     -0.511950  2 Cl pz                44     -0.501343  3 Cl s          
     9     -0.492353  1 C  pz                 4      0.476621  1 C  py         
    25      0.365284  2 Cl s                  5     -0.306734  1 C  pz         
    42      0.293222  3 Cl py                24     -0.256498  2 Cl pz         

 Vector   29  Occ=0.000000D+00  E= 2.433165D-01
              MO Center=  1.2D+00, -1.6D-01,  6.3D-01, r^2= 2.5D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    57      1.962066  5 H  s                  6     -1.443486  1 C  s          
     7     -1.046101  1 C  px                 3     -0.368257  1 C  px         
    55      0.199996  4 H  s                 40     -0.167313  3 Cl s          
    21     -0.154639  2 Cl s                 26      0.150816  2 Cl px         

 Vector   30  Occ=0.000000D+00  E= 3.068783D-01
              MO Center= -1.2D+00, -1.4D+00, -1.8D+00, r^2= 3.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    74      1.378665  7 H  s                 63     -0.993382  6 O  s          
    55      0.832915  4 H  s                 64      0.541996  6 O  px         
     7      0.378090  1 C  px                 6     -0.359818  1 C  s          
     9      0.342925  1 C  pz                57     -0.322347  5 H  s          
    60      0.299180  6 O  px                 8      0.227847  1 C  py         

 Vector   31  Occ=0.000000D+00  E= 3.773017D-01
              MO Center= -5.3D-01, -8.0D-01, -4.1D-01, r^2= 4.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    55      1.911868  4 H  s                  6     -1.212985  1 C  s          
     9      0.802981  1 C  pz                74     -0.803424  7 H  s          
     7      0.657400  1 C  px                 8      0.535482  1 C  py         
    57     -0.343766  5 H  s                 64     -0.318686  6 O  px         
    63      0.307439  6 O  s                 66     -0.304825  6 O  pz         

 Vector   32  Occ=0.000000D+00  E= 4.689332D-01
              MO Center= -4.4D-01,  5.6D-01,  1.7D+00, r^2= 4.0D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    44      1.307527  3 Cl s                 25      1.293178  2 Cl s          
    40     -0.881986  3 Cl s                 21     -0.875341  2 Cl s          
    55     -0.552879  4 H  s                  9     -0.527212  1 C  pz         
    47      0.347809  3 Cl pz                 8     -0.336130  1 C  py         
    27      0.330190  2 Cl py                43     -0.306041  3 Cl pz         

 Vector   33  Occ=0.000000D+00  E= 5.032590D-01
              MO Center= -3.1D-01,  3.0D-01,  1.6D+00, r^2= 6.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    25      0.760470  2 Cl s                 44     -0.757698  3 Cl s          
    21     -0.690090  2 Cl s                 40      0.668666  3 Cl s          
    46     -0.573365  3 Cl py                42      0.549261  3 Cl py         
    28      0.519637  2 Cl pz                24     -0.484033  2 Cl pz         
    27     -0.452852  2 Cl py                23      0.403708  2 Cl py         

 Vector   34  Occ=0.000000D+00  E= 5.367740D-01
              MO Center= -3.8D-01,  6.0D-01,  1.4D+00, r^2= 5.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    46      1.111136  3 Cl py                 6      0.908787  1 C  s          
    42     -0.764755  3 Cl py                27     -0.697917  2 Cl py         
    28      0.638799  2 Cl pz                23      0.624582  2 Cl py         
    24     -0.389275  2 Cl pz                 9      0.380791  1 C  pz         
    47     -0.354961  3 Cl pz                43      0.351917  3 Cl pz         

 Vector   35  Occ=0.000000D+00  E= 5.464164D-01
              MO Center= -2.5D-01,  4.1D-01,  1.2D+00, r^2= 4.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    45     -0.909945  3 Cl px                41      0.834554  3 Cl px         
    28     -0.703325  2 Cl pz                24      0.519805  2 Cl pz         
    22      0.453172  2 Cl px                26     -0.423846  2 Cl px         
    25      0.420361  2 Cl s                 44     -0.361973  3 Cl s          
    23      0.260068  2 Cl py                37     -0.217831  3 Cl px         

 Vector   36  Occ=0.000000D+00  E= 5.505271D-01
              MO Center= -1.2D-01, -1.0D-01,  1.5D+00, r^2= 4.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    26      0.851576  2 Cl px                22     -0.736529  2 Cl px         
    28     -0.734626  2 Cl pz                25      0.719259  2 Cl s          
    44     -0.581869  3 Cl s                 46      0.562174  3 Cl py         
    47      0.518970  3 Cl pz                43     -0.514989  3 Cl pz         
    24      0.411689  2 Cl pz                40      0.339233  3 Cl s          


 center of mass
 --------------
 x =  -0.43516815 y =  -0.08226294 z =   1.34410044

 moments of inertia (a.u.)
 ------------------
        1313.416025535647           9.729888084955         -31.120657031747
           9.729888084955         816.468785945911         -42.432903923290
         -31.120657031747         -42.432903923290         540.892523671473

     Multipole analysis of the density
     ---------------------------------

     L   x y z        total         alpha         beta         nuclear
     -   - - -        -----         -----         ----         -------
     0   0 0 0     -1.000000    -26.000000    -26.000000     51.000000

     1   1 0 0      0.535203     11.123855     11.123855    -21.712506
     1   0 1 0      1.432614      4.251982      4.251982     -7.071350
     1   0 0 1      1.293310    -31.105829    -31.105829     63.504968

     2   2 0 0    -28.523192    -27.360844    -27.360844     26.198495
     2   1 1 0      0.069292     -0.423647     -0.423647      0.916586
     2   1 0 1      0.841573      3.488780      3.488780     -6.135988
     2   0 2 0    -37.694947   -148.645299   -148.645299    259.595651
     2   0 1 1     -5.699109    -14.800821    -14.800821     23.902533
     2   0 0 2    -46.224831   -267.528291   -267.528291    488.831751


 Parallel integral file used      60 records with       0 large values



                            NWChem DFT Gradient Module
                            --------------------------


                    NWChem run using SANDER external interface.



  charge          =  -1.00
  wavefunction    = closed shell



                         DFT ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 C       0.360431  -0.333456   1.219816   -0.007580   0.000087   0.000137
   2 Cl     -0.428111  -1.675173   4.312219    0.003848   0.011814  -0.022287
   3 Cl     -0.636587   2.907365   1.057085    0.004269  -0.022371   0.002897
   4 H      -0.524436  -1.400340  -0.303847    0.007617   0.014232   0.027503
   5 H       2.417930  -0.359174   1.125729   -0.005114  -0.000304   0.003072
   6 O      -0.656348  -2.668876  -3.950220   -0.030552  -0.004639  -0.012649
   7 H      -2.417930  -2.907365  -4.312219    0.027511   0.001181   0.001327

                 ----------------------------------------
                 |  Time  |  1-e(secs)   |  2-e(secs)   |
                 ----------------------------------------
                 |  CPU   |       0.01   |       2.66   |
                 ----------------------------------------
                 |  WALL  |       0.01   |       2.66   |
                 ----------------------------------------
 test=au_ang 
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 mm coord=  0.38812517080837738        4.4295734620467799        3.9128052249054837                       285
 qm coord= -0.34732441079704474       -1.4123083773973439       -2.0903667456722355                         6
 mm coord=   6.5638542849298149       0.50801551201692607       -4.1370721009085880                       288
 qm coord= -0.34732441079704474       -1.4123083773973439       -2.0903667456722355                         6
 mm coord=  -2.3657309472959764       -7.5251773844287282       -5.9412164222127153                       291
 qm coord= -0.34732441079704474       -1.4123083773973439       -2.0903667456722355                         6
 mm coord=  -2.8315668121617441       -7.0355731105660180        5.3374013663167776                       294
 qm coord= -0.34732441079704474       -1.4123083773973439       -2.0903667456722355                         6
 mm coord=   2.9643406808338195        3.7396868426000216       -1.7120777665454430                       296
 qm coord= -0.34732441079704474       -1.4123083773973439       -2.0903667456722355                         6
 mm coord=  -4.8117352591605647        6.2079903245754924       0.55025517164326276                       299
 qm coord= -0.34732441079704474       -1.4123083773973439       -2.0903667456722355                         6
 mm coord=   1.4155660787171171        2.0926703957678923        6.7420391236267205                       302
 qm coord= -0.34732441079704474       -1.4123083773973439       -2.0903667456722355                         6
 mm coord=  -5.3809584973211155        1.2893946846302997        7.7958237695888872                       305
 qm coord= -0.34732441079704474       -1.4123083773973439       -2.0903667456722355                         6
 mm coord=  -6.2568091482934838        6.0496844829459944        3.0028847687387890                       306
 qm coord= -0.34732441079704474       -1.4123083773973439       -2.0903667456722355                         6
 mm coord=  0.69026135803529221       -2.5994154951685560       -7.1047039373950378                       309
 qm coord= -0.34732441079704474       -1.4123083773973439       -2.0903667456722355                         6
 mm coord=   3.2151315706209220        6.4003345835227226       -4.5145851083086335                       312
 qm coord= -0.34732441079704474       -1.4123083773973439       -2.0903667456722355                         6
 mm coord=   7.0358860731565276       -3.2832083490897062      -0.89517965920257536                       314
 qm coord= -0.34732441079704474       -1.4123083773973439       -2.0903667456722355                         6
 mm coord=  -8.3324402594649403       -1.0620445336256148       -3.1257185336341036                       317
 qm coord= -0.34732441079704474       -1.4123083773973439       -2.0903667456722355                         6
 mm coord=  -2.9551817212026306       -1.5963962942902254        4.8517473520352574                       320
 qm coord= -0.34732441079704474       -1.4123083773973439       -2.0903667456722355                         6
 mm coord=  -7.6032053995710562        3.5796071325364078        2.9501778880955851                       324
 qm coord= -0.34732441079704474       -1.4123083773973439       -2.0903667456722355                         6
 mm coord=  0.21663467502596548       -5.2469323654959767        7.8379282936321921                       326
 qm coord= -0.34732441079704474       -1.4123083773973439       -2.0903667456722355                         6
 mm coord= -0.96481494589650640        5.4655468567267977       -1.0511246060689479                       329
 qm coord= -0.34732441079704474       -1.4123083773973439       -2.0903667456722355                         6
 mm coord=   4.2775111292340480       -3.1839689833025084      -0.38675406134975338                       332
 qm coord= -0.34732441079704474       -1.4123083773973439       -2.0903667456722355                         6
 mm coord=  0.18309692434144381       0.91889182525667479       -3.1734446344026526                       335
 qm coord= -0.34732441079704474       -1.4123083773973439       -2.0903667456722355                         6
 mm coord=  -1.8166528708069127       -7.7442956088738946       0.86380540904068348                       338
 qm coord= -0.34732441079704474       -1.4123083773973439       -2.0903667456722355                         6
 mm coord=  -6.0826909087666756       -3.5782619322875995        2.4166978958558207                       341
 qm coord= -0.34732441079704474       -1.4123083773973439       -2.0903667456722355                         6
 mm coord=   3.4473956591091430       -4.6348441434373830       -4.5238290514091535                       344
 qm coord= -0.34732441079704474       -1.4123083773973439       -2.0903667456722355                         6
 mm coord=   6.5853661636409679       -5.5503526987186653       0.57955577119088475                       347
 qm coord= -0.34732441079704474       -1.4123083773973439       -2.0903667456722355                         6
 mm coord=   4.0959637108686238       -2.1858472026711206        8.1498215384177932                       350
 qm coord= -0.34732441079704474       -1.4123083773973439       -2.0903667456722355                         6
 mm coord=  -3.9299506127458965       -3.4425538433393892       -8.6633185664786758                       353
 qm coord= -0.34732441079704474       -1.4123083773973439       -2.0903667456722355                         6
 mm coord=  -3.6649644332030653        4.9366099361280149       -1.5413277482525114                       356
 qm coord= -0.34732441079704474       -1.4123083773973439       -2.0903667456722355                         6
 mm coord=   7.2016870571877947       -3.0614925548574212       -3.6294853968492240                       359
 vdw energy   1.2386659609838564     
 test=kca_au 
 test=ang_au 


                         MM/VDW ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1    C    0.190732  -0.176457   0.645499    0.000183  -0.000269  -0.000169
   2    C   -0.226547  -0.886463   2.281928   -0.001948   0.000772   0.000837
   3    C   -0.336867   1.538511   0.559385   -0.000258   0.000052   0.000630
   4    H   -0.277520  -0.741028  -0.160789    0.000118  -0.000162  -0.000008
   5    H    1.279514  -0.190067   0.595710    0.000094   0.000065  -0.000016
   6    O   -0.347324  -1.412308  -2.090367    0.025737   0.000554  -0.006462
   7    H   -1.279514  -1.538511  -2.281928    0.000000   0.000000   0.000000



                         QM + MM/VDW ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1    C    0.190732  -0.176457   0.645499   -0.007397  -0.000182  -0.000032
   2    C   -0.226547  -0.886463   2.281928    0.001900   0.012585  -0.021450
   3    C   -0.336867   1.538511   0.559385    0.004011  -0.022319   0.003527
   4    H   -0.277520  -0.741028  -0.160789    0.007736   0.014070   0.027495
   5    H    1.279514  -0.190067   0.595710   -0.005020  -0.000239   0.003056
   6    O   -0.347324  -1.412308  -2.090367   -0.004814  -0.004085  -0.019111
   7    H   -1.279514  -1.538511  -2.281928    0.027511   0.001181   0.001327



 Task  times  cpu:        6.0s     wall:        6.0s


                                NWChem Input Module
                                -------------------


 Summary of allocated global arrays
-----------------------------------
  No active global arrays



                         GA Statistics for process    0
                         ------------------------------

       create   destroy   get      put      acc     scatter   gather  read&inc
calls:   85       85     1.06e+05 2740     5516        0        0     1461     
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total:             2.72e+07 2.56e+06 6.88e+06 0.00e+00 0.00e+00 1.17e+04
bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1708512 bytes

MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:

	allocation statistics:
					      heap	     stack
					      ----	     -----
	current number of blocks	         0	         0
	maximum number of blocks	        29	        50
	current total bytes		         0	         0
	maximum total bytes		  72685576	  32917160
	maximum total K-bytes		     72686	     32918
	maximum total M-bytes		        73	        33


                                     CITATION
                                     --------
                Please cite the following reference when publishing
                           results obtained with NWChem:

                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
                        E. Apra, T.L. Windus, W.A. de Jong
                 "NWChem: a comprehensive and scalable open-source
                  solution for large scale molecular simulations"
                      Comput. Phys. Commun. 181, 1477 (2010)
                           doi:10.1016/j.cpc.2010.04.018

                                      AUTHORS
                                      -------
          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
        S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov,
    F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich,
   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
         P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein,
    D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
        A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
                               A. T. Wong, Z. Zhang.

 Total times  cpu:        6.2s     wall:        6.2s
