
 Primary working directories    : /scratch/42678.headnode0.frank.sam.pitt.edu
 Secondary working directories  : /scratch/42678.headnode0.frank.sam.pitt.edu
 Wavefunction directory         : /home/kjordan/ozk2/wfu/
 Main file repository           : /scratch/42678.headnode0.frank.sam.pitt.edu/

 ARCHNAME  : Linux/x86_64
 FC        : /opt/sam/intel/composerxe-2011.1.107/bin/intel64/ifort
 FCVERSION : 12.0.0
 BLASLIB   : 
 id        : pitt

 Nodes     nprocs
 n61          5
 ga_uses_ma=false, calling ma_init with nominal heap.
 GA-space will be limited to   8.0 MW (determined by -G option)

 Using default tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; mincuda=1000; minvec=7
 default implementation of scratch files=sf  

 ***,mgo ecp test
 memory,1100,m
 gdirect
 orient,noorient
 symmetry,nosym
 geomtyp=xyz
 geometry={
 Mg  0 0 8.115
 Mg  4.23 0 8.115
 Mg  0 4.23 8.115
 Mg2  4.23 4.23 8.115
 Mg2  2.115 2.115 8.115
 Mg  6.345 2.115 8.115
 Mg  2.115 6.345 8.115
 Mg  6.345 6.345 8.115
 O  2.115 0 8.115
 O  6.345 0 8.115
 O2  2.115 4.23 8.115
 O  6.345 4.23 8.115
 O  0 2.115 8.115
 O2  4.23 2.115 8.115
 O  0 6.345 8.115
 O  4.23 6.345 8.115
 O -2.115 0 8.115
 Mg -2.115 2.115 8.115
 O -2.115 4.230 8.115
 Mg -2.115 6.345 8.115
 Mg -2.115 -2.115 8.115
 O  0 -2.115 8.115
 Mg 2.115 -2.115 8.115
 O  4.23 -2.115 8.115
 Mg 6.345 -2.115 8.115
 O -2.115 8.46 8.115
 Mg 0.00 8.46 8.115
 O 2.115 8.46 8.115
 Mg 4.23 8.46 8.115
 O  6.345 8.46 8.115
 Mg 8.46 8.46 8.115
 O 8.46 6.345 8.115
 Mg 8.46 4.23 8.115
 O 8.46 2.115 8.115
 Mg 8.46 0.0 8.115
 O 8.46 -2.115 8.115
 O1  2.533343 2.533343 10.1745
 H1  3.44594 2.349234 9.83976,
 H1  2.349234 3.44594 9.83976
 }
 basis={
 default=avqz,Mg=avdz,O=avdz
 set,jkfit; default=vqz/jkfit, O=vdz/jkfit
 s, MG2 , 265.85800000, 65.112300000, 23.504700000, 11.524700000, 4.8238500000, 1.9504300000, 0.74041000000, 0.42906200000, 0.22817700000, 0.12621600000, 0.66462000000E-01
 c, 1.1, 1
 c, 2.2, 1
 c, 3.3, 1
 c, 4.4, 1
 c, 5.5, 1
 c, 6.6, 1
 c, 7.7, 1
 c, 8.8, 1
 c, 9.9, 1
 c, 10.10, 1
 c, 11.11, 1
 p, MG2 , 72.040500000, 45.366000000, 6.7367300000, 2.2579100000, 1.1499100000, 0.34879500000, 0.20890500000, 0.10603500000, 0.58846400000E-01
 c, 1.1, 1
 c, 2.2, 1
 c, 3.3, 1
 c, 4.4, 1
 c, 5.5, 1
 c, 6.6, 1
 c, 7.7, 1
 c, 8.8, 1
 c, 9.9, 1
 d, MG2 , 35.244200000, 10.947300000, 3.9974400000, 2.1018500000, 1.0088600000, 0.46724800000, 0.26815300000, 0.15596400000
 c, 1.1, 1
 c, 2.2, 1
 c, 3.3, 1
 c, 4.4, 1
 c, 5.5, 1
 c, 6.6, 1
 c, 7.7, 1
 c, 8.8, 1
 f, MG2 , 5.8836000000, 2.8465800000, 1.3181900000, 0.43944600000, 0.25776000000, 0.12950300000
 c, 1.1, 1
 c, 2.2, 1
 c, 3.3, 1
 c, 4.4, 1
 c, 5.5, 1
 c, 6.6, 1
 g, MG2 , 2.6758300000, 1.0971100000, 0.38474300000
 c, 1.1, 1
 c, 2.2, 1
 c, 3.3, 1
 h, MG2 , 1.0598000000
 c, 1.1, 1
 s, MG , 200.42700000, 44.069300000, 11.944700000, 6.9005900000, 2.3073200000, 0.79142000000, 0.44201300000, 0.19470700000, 0.83230300000E-01
 c, 1.1, 1
 c, 2.2, 1
 c, 3.3, 1
 c, 4.4, 1
 c, 5.5, 1
 c, 6.6, 1
 c, 7.7, 1
 c, 8.8, 1
 c, 9.9, 1
 p, MG , 59.682500000, 9.0067700000, 3.7610000000, 1.1763500000, 0.59406600000, 0.21052900000, 0.89535600000E-01
 c, 1.1, 1
 c, 2.2, 1
 c, 3.3, 1
 c, 4.4, 1
 c, 5.5, 1
 c, 6.6, 1
 c, 7.7, 1
 d, MG , 22.399400000, 6.4368300000, 1.1811300000, 0.74949800000, 0.25915900000
 c, 1.1, 1
 c, 2.2, 1
 c, 3.3, 1
 c, 4.4, 1
 c, 5.5, 1
 f, MG , 2.8910000000, 0.92877400000, 0.32678300000
 c, 1.1, 1
 c, 2.2, 1
 c, 3.3, 1
 set,mp2fit;default=avqz/mp2fit, O=avdz/mp2fit
 s, MG2 , 265.85800000, 65.112300000, 23.504700000, 11.524700000, 4.8238500000, 1.9504300000, 0.74041000000, 0.42906200000, 0.22817700000, 0.12621600000, 0.66462000000E-01
 c, 1.1, 1
 c, 2.2, 1
 c, 3.3, 1
 c, 4.4, 1
 c, 5.5, 1
 c, 6.6, 1
 c, 7.7, 1
 c, 8.8, 1
 c, 9.9, 1
 c, 10.10, 1
 c, 11.11, 1
 p, MG2 , 72.040500000, 45.366000000, 6.7367300000, 2.2579100000, 1.1499100000, 0.34879500000, 0.20890500000, 0.10603500000, 0.58846400000E-01
 c, 1.1, 1
 c, 2.2, 1
 c, 3.3, 1
 c, 4.4, 1
 c, 5.5, 1
 c, 6.6, 1
 c, 7.7, 1
 c, 8.8, 1
 c, 9.9, 1
 d, MG2 , 35.244200000, 10.947300000, 3.9974400000, 2.1018500000, 1.0088600000, 0.46724800000, 0.26815300000, 0.15596400000
 c, 1.1, 1
 c, 2.2, 1
 c, 3.3, 1
 c, 4.4, 1
 c, 5.5, 1
 c, 6.6, 1
 c, 7.7, 1
 c, 8.8, 1
 f, MG2 , 5.8836000000, 2.8465800000, 1.3181900000, 0.43944600000, 0.25776000000, 0.12950300000
 c, 1.1, 1
 c, 2.2, 1
 c, 3.3, 1
 c, 4.4, 1
 c, 5.5, 1
 c, 6.6, 1
 g, MG2 , 2.6758300000, 1.0971100000, 0.38474300000
 c, 1.1, 1
 c, 2.2, 1
 c, 3.3, 1
 h, MG2 , 1.0598000000
 c, 1.1, 1
 s, MG , 200.42700000, 44.069300000, 11.944700000, 6.9005900000, 2.3073200000, 0.79142000000, 0.44201300000, 0.19470700000, 0.83230300000E-01
 c, 1.1, 1
 c, 2.2, 1
 c, 3.3, 1
 c, 4.4, 1
 c, 5.5, 1
 c, 6.6, 1
 c, 7.7, 1
 c, 8.8, 1
 c, 9.9, 1
 p, MG , 59.682500000, 9.0067700000, 3.7610000000, 1.1763500000, 0.59406600000, 0.21052900000, 0.89535600000E-01
 c, 1.1, 1
 c, 2.2, 1
 c, 3.3, 1
 c, 4.4, 1
 c, 5.5, 1
 c, 6.6, 1
 c, 7.7, 1
 d, MG , 22.399400000, 6.4368300000, 1.1811300000, 0.74949800000, 0.25915900000
 c, 1.1, 1
 c, 2.2, 1
 c, 3.3, 1
 c, 4.4, 1
 c, 5.5, 1
 f, MG , 2.8910000000, 0.92877400000, 0.32678300000
 c, 1.1, 1
 c, 2.2, 1
 c, 3.3, 1
 set,dflhf;default=vqz/jkfit, O=vdz/jkfit
 s, MG2 , 265.85800000, 65.112300000, 23.504700000, 11.524700000, 4.8238500000, 1.9504300000, 0.74041000000, 0.42906200000, 0.22817700000, 0.12621600000, 0.66462000000E-01
 c, 1.1, 1
 c, 2.2, 1
 c, 3.3, 1
 c, 4.4, 1
 c, 5.5, 1
 c, 6.6, 1
 c, 7.7, 1
 c, 8.8, 1
 c, 9.9, 1
 c, 10.10, 1
 c, 11.11, 1
 p, MG2 , 72.040500000, 45.366000000, 6.7367300000, 2.2579100000, 1.1499100000, 0.34879500000, 0.20890500000, 0.10603500000, 0.58846400000E-01
 c, 1.1, 1
 c, 2.2, 1
 c, 3.3, 1
 c, 4.4, 1
 c, 5.5, 1
 c, 6.6, 1
 c, 7.7, 1
 c, 8.8, 1
 c, 9.9, 1
 d, MG2 , 35.244200000, 10.947300000, 3.9974400000, 2.1018500000, 1.0088600000, 0.46724800000, 0.26815300000, 0.15596400000
 c, 1.1, 1
 c, 2.2, 1
 c, 3.3, 1
 c, 4.4, 1
 c, 5.5, 1
 c, 6.6, 1
 c, 7.7, 1
 c, 8.8, 1
 f, MG2 , 5.8836000000, 2.8465800000, 1.3181900000, 0.43944600000, 0.25776000000, 0.12950300000
 c, 1.1, 1
 c, 2.2, 1
 c, 3.3, 1
 c, 4.4, 1
 c, 5.5, 1
 c, 6.6, 1
 g, MG2 , 2.6758300000, 1.0971100000, 0.38474300000
 c, 1.1, 1
 c, 2.2, 1
 c, 3.3, 1
 h, MG2 , 1.0598000000
 c, 1.1, 1
 s, MG , 200.42700000, 44.069300000, 11.944700000, 6.9005900000, 2.3073200000, 0.79142000000, 0.44201300000, 0.19470700000, 0.83230300000E-01
 c, 1.1, 1
 c, 2.2, 1
 c, 3.3, 1
 c, 4.4, 1
 c, 5.5, 1
 c, 6.6, 1
 c, 7.7, 1
 c, 8.8, 1
 c, 9.9, 1
 p, MG , 59.682500000, 9.0067700000, 3.7610000000, 1.1763500000, 0.59406600000, 0.21052900000, 0.89535600000E-01
 c, 1.1, 1
 c, 2.2, 1
 c, 3.3, 1
 c, 4.4, 1
 c, 5.5, 1
 c, 6.6, 1
 c, 7.7, 1
 d, MG , 22.399400000, 6.4368300000, 1.1811300000, 0.74949800000, 0.25915900000
 c, 1.1, 1
 c, 2.2, 1
 c, 3.3, 1
 c, 4.4, 1
 c, 5.5, 1
 f, MG , 2.8910000000, 0.92877400000, 0.32678300000
 c, 1.1, 1
 c, 2.2, 1
 c, 3.3, 1}
  
 ca=2101.2
 cb=2102.2
 ca2=2104.2
 cb2=2105.2
 ac1=0.101232
 ac2=0.132235
  
 df-hf,basis=jkfit
 edm=energy
  
 dummy,o1,h1
 {df-hf,basis=jkfit
 start,atdens;save,$ca}
 ema=energy
 sapt;monomera
  
 dummy,mg,o,mg2,o2
 {df-hf,basis=jkfit
 start,atdens;save,$cb}
 emb=energy
 sapt;monomerb
  
 {sapt,sapt_level=2;intermol,ca=$ca,cb=$cb,fitlevel=3
 dfit,basis_coul=jkfit,basis_exch=jkfit,cfit_scf=3}
 eint=(edm-ema-emb)*1000,mH
 DHF=(eint-e1pol-e1ex-e2ind-e2exind)/1000*tokcal
  
 dummy,o1,h1
 {df-ks,lhf,pbex,pbec,basis=jkfit
 dftfact,0.25,0.75,1.0
 asymp,ac1;start,atdens;save,$ca2}
 sapt;monomera
  
 dummy,mg,o,mg2,o2
 {df-ks,lhf,pbex,pbec,basis=jkfit
 dftfact,0.25,0.75,1.0
 asymp,ac2;start,atdens;save,$cb2}
 sapt;monomerb
  
 {grid}
 {sapt;intermol,ca=$ca2,cb=$cb2,fitlevel=3,nlexfac=0.
 dfit,basis_coul=jkfit,basis_exch=jkfit,basis_mp2=mp2fit,cfit_scf=3}
 show,dhf

 Variables initialized (664), CPU time= 0.01 sec
 Commands  initialized (461), CPU time= 0.01 sec, 486 directives.
 Default parameters read. Elapsed time= 0.07 sec

 Checking input...
 Passed
1


                                         ***  PROGRAM SYSTEM MOLPRO  ***
                         Copyright, University College Cardiff Consultants Limited, 2008

                                    Version 2010.1 linked 28 Jan 2011 20:15:33


 **********************************************************************************************************************************
 LABEL *   mgo ecp test                                                                  
 Linux-2.6.18-194.3.1.el5.550g0001/n61(x86_64) 64 bit mpp version                        DATE: 06-Nov-11          TIME: 21:23:44  
 **********************************************************************************************************************************

 Patch level:      10
 **********************************************************************************************************************************

 Variable memory set to 1100000000 words,  buffer space   230000 words

 SETTING GEOMTYP        =    XYZ
 ZSYMEL=NOSYM
 
 SETTING BASIS          =    AVQZ,MG=AVDZ,O=AVDZ
 SETTING CA             =      2101.20000000                                  
 SETTING CB             =      2102.20000000                                  
 SETTING CA2            =      2104.20000000                                  
 SETTING CB2            =      2105.20000000                                  
 SETTING AC1            =         0.10123200                                  
 SETTING AC2            =         0.13223500                                  


 Recomputing integrals since basis changed


 Using spherical harmonics

 Library entry MG     S aug-cc-pVDZ          selected for orbital group  1
 Library entry MG     P aug-cc-pVDZ          selected for orbital group  1
 Library entry MG     D aug-cc-pVDZ          selected for orbital group  1
 Library entry O      S aug-cc-pVDZ          selected for orbital group  4
 Library entry O      P aug-cc-pVDZ          selected for orbital group  4
 Library entry O      D aug-cc-pVDZ          selected for orbital group  4
 Library entry H      S aug-cc-pVQZ          selected for orbital group 23
 Library entry H      P aug-cc-pVQZ          selected for orbital group 23
 Library entry H      D aug-cc-pVQZ          selected for orbital group 23
 Library entry H      F aug-cc-pVQZ          selected for orbital group 23

1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets)     Author: Roland Lindh, 1990

 Geometry written to block  1 of record 700


 Point group  C1  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  MG     12.00    0.000000000    0.000000000   15.335127556
   2  MG     12.00    7.993541536    0.000000000   15.335127556
   3  MG     12.00    0.000000000    7.993541536   15.335127556
   4  MG2    12.00    7.993541536    7.993541536   15.335127556
   5  MG2    12.00    3.996770768    3.996770768   15.335127556
   6  MG     12.00   11.990312304    3.996770768   15.335127556
   7  MG     12.00    3.996770768   11.990312304   15.335127556
   8  MG     12.00   11.990312304   11.990312304   15.335127556
   9  O       8.00    3.996770768    0.000000000   15.335127556
  10  O       8.00   11.990312304    0.000000000   15.335127556
  11  O2      8.00    3.996770768    7.993541536   15.335127556
  12  O       8.00   11.990312304    7.993541536   15.335127556
  13  O       8.00    0.000000000    3.996770768   15.335127556
  14  O2      8.00    7.993541536    3.996770768   15.335127556
  15  O       8.00    0.000000000   11.990312304   15.335127556
  16  O       8.00    7.993541536   11.990312304   15.335127556
  17  O       8.00   -3.996770768    0.000000000   15.335127556
  18  MG     12.00   -3.996770768    3.996770768   15.335127556
  19  O       8.00   -3.996770768    7.993541536   15.335127556
  20  MG     12.00   -3.996770768   11.990312304   15.335127556
  21  MG     12.00   -3.996770768   -3.996770768   15.335127556
  22  O       8.00    0.000000000   -3.996770768   15.335127556
  23  MG     12.00    3.996770768   -3.996770768   15.335127556
  24  O       8.00    7.993541536   -3.996770768   15.335127556
  25  MG     12.00   11.990312304   -3.996770768   15.335127556
  26  O       8.00   -3.996770768   15.987083072   15.335127556
  27  MG     12.00    0.000000000   15.987083072   15.335127556
  28  O       8.00    3.996770768   15.987083072   15.335127556
  29  MG     12.00    7.993541536   15.987083072   15.335127556
  30  O       8.00   11.990312304   15.987083072   15.335127556
  31  MG     12.00   15.987083072   15.987083072   15.335127556
  32  O       8.00   15.987083072   11.990312304   15.335127556
  33  MG     12.00   15.987083072    7.993541536   15.335127556
  34  O       8.00   15.987083072    3.996770768   15.335127556
  35  MG     12.00   15.987083072    0.000000000   15.335127556
  36  O       8.00   15.987083072   -3.996770768   15.335127556
  37  O1      8.00    4.787324467    4.787324467   19.227018524
  38  H1      1.00    6.511882865    4.439408879   18.594451599
  39  H1      1.00    4.439408879    6.511882865   18.594451599

 Bond lengths in Bohr (Angstrom)

  1- 5  5.652287426   1- 9  3.996770768   1-13  3.996770768   1-17  3.996770768   1-18  5.652287426
       (2.991061684)       (2.115000000)       (2.115000000)       (2.115000000)       (2.991061684)

  1-21  5.652287426   1-22  3.996770768   1-23  5.652287426   2- 5  5.652287426   2- 6  5.652287426
       (2.991061684)       (2.115000000)       (2.991061684)       (2.991061684)       (2.991061684)

  2- 9  3.996770768   2-10  3.996770768   2-14  3.996770768   2-23  5.652287426   2-24  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.991061684)       (2.115000000)

  2-25  5.652287426   3- 5  5.652287426   3- 7  5.652287426   3-11  3.996770768   3-13  3.996770768
       (2.991061684)       (2.991061684)       (2.991061684)       (2.115000000)       (2.115000000)

  3-15  3.996770768   3-18  5.652287426   3-19  3.996770768   3-20  5.652287426   4- 5  5.652287426
       (2.115000000)       (2.991061684)       (2.115000000)       (2.991061684)       (2.991061684)

  4- 6  5.652287426   4- 7  5.652287426   4- 8  5.652287426   4-11  3.996770768   4-12  3.996770768
       (2.991061684)       (2.991061684)       (2.991061684)       (2.115000000)       (2.115000000)

  4-14  3.996770768   4-16  3.996770768   5- 9  3.996770768   5-11  3.996770768   5-13  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)

  5-14  3.996770768   5-37  4.049291988   5-38  4.140641324   5-39  4.140641324   6-10  3.996770768
       (2.115000000)       (2.142793033)       (2.191133019)       (2.191133019)       (2.115000000)

  6-12  3.996770768   6-14  3.996770768   6-33  5.652287426   6-34  3.996770768   6-35  5.652287426
       (2.115000000)       (2.115000000)       (2.991061684)       (2.115000000)       (2.991061684)

  7-11  3.996770768   7-15  3.996770768   7-16  3.996770768   7-27  5.652287426   7-28  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.991061684)       (2.115000000)

  7-29  5.652287426   8-12  3.996770768   8-16  3.996770768   8-29  5.652287426   8-30  3.996770768
       (2.991061684)       (2.115000000)       (2.115000000)       (2.991061684)       (2.115000000)

  8-31  5.652287426   8-32  3.996770768   8-33  5.652287426   9-23  3.996770768  10-25  3.996770768
       (2.991061684)       (2.115000000)       (2.991061684)       (2.115000000)       (2.115000000)

 10-35  3.996770768  12-33  3.996770768  13-18  3.996770768  15-20  3.996770768  15-27  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)

 16-29  3.996770768  17-18  3.996770768  17-21  3.996770768  18-19  3.996770768  19-20  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)

 20-26  3.996770768  20-27  5.652287426  21-22  3.996770768  22-23  3.996770768  23-24  3.996770768
       (2.115000000)       (2.991061684)       (2.115000000)       (2.115000000)       (2.115000000)

 24-25  3.996770768  25-35  5.652287426  25-36  3.996770768  26-27  3.996770768  27-28  3.996770768
       (2.115000000)       (2.991061684)       (2.115000000)       (2.115000000)       (2.115000000)

 28-29  3.996770768  29-30  3.996770768  30-31  3.996770768  31-32  3.996770768  32-33  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)

 33-34  3.996770768  34-35  3.996770768  35-36  3.996770768  37-38  1.869568892  37-39  1.869568892
       (2.115000000)       (2.115000000)       (2.115000000)       (0.989333248)       (0.989333248)

 Bond angles

  1-5-2   90.00000000   1-5-3   90.00000000   1-5-4  180.00000000   1-5-9   45.00000000

  1- 5-11  135.00000000   1- 5-13   45.00000000   1- 5-14  135.00000000   1- 5-37  106.02761075

  1- 5-38  120.33810779   1- 5-39  120.33810779   1- 9- 2  180.00000000   1- 9- 5   90.00000000

  1- 9-23   90.00000000   1-13- 3  180.00000000   1-13- 5   90.00000000   1-13-18   90.00000000

  1-17-18   90.00000000   1-17-21   90.00000000   1-18- 3   90.00000000   1-18-13   45.00000000

  1-18-17   45.00000000   1-18-19  135.00000000   1-21-17   45.00000000   1-21-22   45.00000000

  1-22-21   90.00000000   1-22-23   90.00000000   1-23- 2   90.00000000   1-23- 9   45.00000000

  1-23-22   45.00000000   1-23-24  135.00000000   2- 5- 3  180.00000000   2- 5- 4   90.00000000

  2- 5- 9   45.00000000   2- 5-11  135.00000000   2- 5-13  135.00000000   2- 5-14   45.00000000

  2- 5-37   90.00000000   2- 5-38   69.27266327   2- 5-39  110.72733673   2- 6- 4   90.00000000

  2- 6-10   45.00000000   2- 6-12  135.00000000   2- 6-14   45.00000000   2- 6-33  180.00000000

  2- 6-34  135.00000000   2- 6-35   90.00000000   2- 9- 5   90.00000000   2- 9-23   90.00000000

  2-10- 6   90.00000000   2-10-25   90.00000000   2-10-35  180.00000000   2-14- 4  180.00000000

  2-14- 5   90.00000000   2-14- 6   90.00000000   2-23- 9   45.00000000   2-23-22  135.00000000

  2-23-24   45.00000000   2-24-23   90.00000000   2-24-25   90.00000000   2-25-10   45.00000000

  2-25-24   45.00000000   2-25-35   90.00000000   2-25-36  135.00000000   3- 5- 4   90.00000000

  3- 5- 9  135.00000000   3- 5-11   45.00000000   3- 5-13   45.00000000   3- 5-14  135.00000000

  3- 5-37   90.00000000   3- 5-38  110.72733673   3- 5-39   69.27266327   3- 7- 4   90.00000000

  3- 7-11   45.00000000   3- 7-15   45.00000000   3- 7-16  135.00000000   3- 7-27   90.00000000

  3- 7-28  135.00000000   3- 7-29  180.00000000   3-11- 4  180.00000000   3-11- 5   90.00000000

  3-11- 7   90.00000000   3-13- 5   90.00000000   3-13-18   90.00000000   3-15- 7   90.00000000

  3-15-20   90.00000000   3-15-27  180.00000000   3-18-13   45.00000000   3-18-17  135.00000000

  3-18-19   45.00000000   3-19-18   90.00000000   3-19-20   90.00000000   3-20-15   45.00000000

  3-20-19   45.00000000   3-20-26  135.00000000   3-20-27   90.00000000   4- 5- 9  135.00000000

  4- 5-11   45.00000000   4- 5-13  135.00000000   4- 5-14   45.00000000   4- 5-37   73.97238925

  4- 5-38   59.66189221   4- 5-39   59.66189221   4- 6-10  135.00000000   4- 6-12   45.00000000

  4- 6-14   45.00000000   4- 6-33   90.00000000   4- 6-34  135.00000000   4- 6-35  180.00000000

  4- 7-11   45.00000000   4- 7-15  135.00000000   4- 7-16   45.00000000   4- 7-27  180.00000000

  4- 7-28  135.00000000   4- 7-29   90.00000000   4- 8-12   45.00000000   4- 8-16   45.00000000

  4- 8-29   90.00000000   4- 8-30  135.00000000   4- 8-31  180.00000000   4- 8-32  135.00000000

  4- 8-33   90.00000000   4-11- 5   90.00000000   4-11- 7   90.00000000   4-12- 6   90.00000000

  4-12- 8   90.00000000   4-12-33  180.00000000   4-14- 5   90.00000000   4-14- 6   90.00000000

  4-16- 7   90.00000000   4-16- 8   90.00000000   4-16-29  180.00000000   5- 1- 9   45.00000000

  5- 1-13   45.00000000   5- 1-17  135.00000000   5- 1-18   90.00000000   5- 1-21  180.00000000

  5- 1-22  135.00000000   5- 1-23   90.00000000   5- 2- 6   90.00000000   5- 2- 9   45.00000000

  5- 2-10  135.00000000   5- 2-14   45.00000000   5- 2-23   90.00000000   5- 2-24  135.00000000

  5- 2-25  180.00000000   5- 3- 7   90.00000000   5- 3-11   45.00000000   5- 3-13   45.00000000

  5- 3-15  135.00000000   5- 3-18   90.00000000   5- 3-19  135.00000000   5- 3-20  180.00000000

  5- 4- 6   90.00000000   5- 4- 7   90.00000000   5- 4- 8  179.99999915   5- 4-11   45.00000000

  5- 4-12  135.00000000   5- 4-14   45.00000000   5- 4-16  135.00000000   5- 9-23  180.00000000

  5-11- 7  179.99999879   5-13-18  180.00000000   5-14- 6  179.99999879   5-37-38   79.54641031

  5-37-39   79.54641031   5-38-37   74.09277036   5-39-37   74.09277036   6- 2- 9  135.00000000

  6- 2-10   45.00000000   6- 2-14   45.00000000   6- 2-23  180.00000000   6- 2-24  135.00000000

  6- 2-25   90.00000000   6- 4- 7  180.00000000   6- 4- 8   90.00000000   6- 4-11  135.00000000

  6- 4-12   45.00000000   6- 4-14   45.00000000   6- 4-16  135.00000000   6-10-25  180.00000000

  6-10-35   90.00000000   6-12- 8  179.99999879   6-12-33   90.00000000   6-33- 8   90.00000000

  6-33-12   45.00000000   6-33-32  135.00000000   6-33-34   45.00000000   6-34-33   90.00000000

  6-34-35   90.00000000   6-35-10   45.00000000   6-35-25   90.00000000   6-35-34   45.00000000

  6-35-36  135.00000000   7- 3-11   45.00000000   7- 3-13  135.00000000   7- 3-15   45.00000000

  7- 3-18  180.00000000   7- 3-19  135.00000000   7- 3-20   90.00000000   7- 4- 8   90.00000000

  7- 4-11   45.00000000   7- 4-12  135.00000000   7- 4-14  135.00000000   7- 4-16   45.00000000

  7-15-20  180.00000000   7-15-27   90.00000000   7-16- 8  179.99999879   7-16-29   90.00000000

  7-27-15   45.00000000   7-27-20   90.00000000   7-27-26  135.00000000   7-27-28   45.00000000

  7-28-27   90.00000000   7-28-29   90.00000000   7-29- 8   90.00000000   7-29-16   45.00000000

  7-29-28   45.00000000   7-29-30  135.00000000   8- 4-11  135.00000000   8- 4-12   45.00000000

  8- 4-14  135.00000000   8- 4-16   45.00000000   8-12-33   90.00000000   8-16-29   90.00000000

  8-29-16   45.00000000   8-29-28  135.00000000   8-29-30   45.00000000   8-30-29   90.00000000

  8-30-31   90.00000000   8-31-30   45.00000000   8-31-32   45.00000000   8-32-31   90.00000000

  8-32-33   90.00000000   8-33-12   45.00000000   8-33-32   45.00000000   8-33-34  135.00000000

  9- 1-13   90.00000000   9- 1-17  180.00000000   9- 1-18  135.00000000   9- 1-21  135.00000000

  9- 1-22   90.00000000   9- 1-23   45.00000000   9- 2-10  179.99999879   9- 2-14   90.00000000

  9- 2-23   45.00000000   9- 2-24   90.00000000   9- 2-25  135.00000000   9- 5-11  180.00000000

  9- 5-13   90.00000000   9- 5-14   90.00000000   9- 5-37  101.25831025   9- 5-38   96.13669421

  9- 5-39  127.40325028   9-23-22   90.00000000   9-23-24   90.00000000  10- 2-14   90.00000000

 10- 2-23  135.00000000  10- 2-24   90.00000000  10- 2-25   45.00000000  10- 6-12  180.00000000

 10- 6-14   90.00000000  10- 6-33  135.00000000  10- 6-34   90.00000000  10- 6-35   45.00000000

 10-25-24   90.00000000  10-25-35   45.00000000  10-25-36   90.00000000  10-35-25   45.00000000

 10-35-34   90.00000000  10-35-36   90.00000000  11- 3-13   90.00000000  11- 3-15   90.00000000

 11- 3-18  135.00000000  11- 3-19  180.00000000  11- 3-20  135.00000000  11- 4-12  179.99999879

 11- 4-14   90.00000000  11- 4-16   90.00000000  11- 5-13   90.00000000  11- 5-14   90.00000000

 11- 5-37   78.74168975  11- 5-38   83.86330579  11- 5-39   52.59674972  11- 7-15   90.00000000

 11- 7-16   90.00000000  11- 7-27  135.00000000  11- 7-28  180.00000000  11- 7-29  135.00000000

 12- 4-14   90.00000000  12- 4-16   90.00000000  12- 6-14   90.00000000  12- 6-33   45.00000000

 12- 6-34   90.00000000  12- 6-35  135.00000000  12- 8-16   90.00000000  12- 8-29  135.00000000

 12- 8-30  180.00000000  12- 8-31  135.00000000  12- 8-32   90.00000000  12- 8-33   45.00000000

 12-33-32   90.00000000  12-33-34   90.00000000  13- 1-17   90.00000000  13- 1-18   45.00000000

 13- 1-21  135.00000000  13- 1-22  180.00000000  13- 1-23  135.00000000  13- 3-15  179.99999879

 13- 3-18   45.00000000  13- 3-19   90.00000000  13- 3-20  135.00000000  13- 5-14  180.00000000

 13- 5-37  101.25831025  13- 5-38  127.40325028  13- 5-39   96.13669421  13-18-17   90.00000000

 13-18-19   90.00000000  14- 2-23  135.00000000  14- 2-24  180.00000000  14- 2-25  135.00000000

 14- 4-16  179.99999879  14- 5-37   78.74168975  14- 5-38   52.59674972  14- 5-39   83.86330579

 14- 6-33  135.00000000  14- 6-34  180.00000000  14- 6-35  135.00000000  15- 3-18  135.00000000

 15- 3-19   90.00000000  15- 3-20   45.00000000  15- 7-16  180.00000000  15- 7-27   45.00000000

 15- 7-28   90.00000000  15- 7-29  135.00000000  15-20-19   90.00000000  15-20-26   90.00000000

 15-20-27   45.00000000  15-27-20   45.00000000  15-27-26   90.00000000  15-27-28   90.00000000

 16- 7-27  135.00000000  16- 7-28   90.00000000  16- 7-29   45.00000000  16- 8-29   45.00000000

 16- 8-30   90.00000000  16- 8-31  135.00000000  16- 8-32  180.00000000  16- 8-33  135.00000000

 16-29-28   90.00000000  16-29-30   90.00000000  17- 1-18   45.00000000  17- 1-21   45.00000000

 17- 1-22   90.00000000  17- 1-23  135.00000000  17-18-19  180.00000000  17-21-22   90.00000000

 18- 1-21   90.00000000  18- 1-22  135.00000000  18- 1-23  180.00000000  18- 3-19   45.00000000

 18- 3-20   90.00000000  18-17-21  180.00000000  18-19-20  179.99999879  19- 3-20   45.00000000

 19-20-26  180.00000000  19-20-27  135.00000000  20-15-27   90.00000000  20-26-27   90.00000000

 20-27-26   45.00000000  20-27-28  135.00000000  21- 1-22   45.00000000  21- 1-23   90.00000000

 21-22-23  180.00000000  22- 1-23   45.00000000  22-23-24  180.00000000  23- 2-24   45.00000000

 23- 2-25   90.00000000  23-24-25  179.99999879  24- 2-25   45.00000000  24-25-35  135.00000000

 24-25-36  180.00000000  25-10-35   90.00000000  25-35-34  135.00000000  25-35-36   45.00000000

 25-36-35   90.00000000  26-20-27   45.00000000  26-27-28  180.00000000  27- 7-28   45.00000000

 27- 7-29   90.00000000  27-28-29  180.00000000  28- 7-29   45.00000000  28-29-30  179.99999879

 29- 8-30   45.00000000  29- 8-31   90.00000000  29- 8-32  135.00000000  29- 8-33  180.00000000

 29-30-31  180.00000000  30- 8-31   45.00000000  30- 8-32   90.00000000  30- 8-33  135.00000000

 30-31-32   90.00000000  31- 8-32   45.00000000  31- 8-33   90.00000000  31-32-33  180.00000000

 32- 8-33   45.00000000  32-33-34  179.99999879  33- 6-34   45.00000000  33- 6-35   90.00000000

 33-34-35  180.00000000  34- 6-35   45.00000000  34-35-36  180.00000000  35-25-36   45.00000000

 37- 5-38   26.36081933  37- 5-39   26.36081933  38- 5-39   41.45467346  38-37-39  103.22876906

 NUCLEAR CHARGE:                  370
 NUMBER OF PRIMITIVE AOS:        1929
 NUMBER OF SYMMETRY AOS:         1791
 NUMBER OF CONTRACTIONS:         1129   (1129A   )
 NUMBER OF CORE ORBITALS:         109   ( 109A   )
 NUMBER OF VALENCE ORBITALS:      150   ( 150A   )


 NUCLEAR REPULSION ENERGY 6811.64785732

 
 Basis set:  JKFIT                   
 Basis size: 2964
 Attributes:
 Sphericals:   T
 Basis set:  MP2FIT                  
 Basis size: 3060
 Attributes:
 Sphericals:   T
 Basis set:  DFLHF                   
 Basis size: 2964
 Attributes:
 Sphericals:   T

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


 Eigenvalues of metric

         1 0.292E-06 0.415E-06 0.641E-06 0.671E-06 0.928E-06 0.132E-05 0.135E-05 0.188E-05


 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18       49.91       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   

 PROGRAMS   *        TOTAL       INT
 CPU TIMES  *         9.33      9.17
 REAL TIME  *         9.79 SEC
 DISK USED  *         0.00 MB      
 GA USED    *         0.06 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

1PROGRAM * RHF-SCF (CLOSED SHELL)       Authors: W. Meyer, H.-J. Werner


 NUMBER OF ELECTRONS:     185+  185-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    7.40E-07 (Energy)
 INTEGRAL THRESHOLDS:       1.00E-13 (Initial)    1.00E-13 (Final)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN) 



 Orbital guess generated from atomic densities. Full valence occupancy:  205
 
 
 Coulomb and exchange fitting
 Thresholds for fitting:       THRAO_COUL= 1.0D-14    THRAO_EXCH= 1.0D-14    THRMO= 1.0D-13    THRPROD= 1.0D-13    THRASM= 1.0D-13
                               THR2HLF=    1.0D-13

 Molecular orbital dump at record        2100.2

 ITERATION   DDIFF            GRAD            ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS   CPU(IT)  CPU(TOT)
    1      0.000D+00      0.000D+00     -5016.80109439  17740.674741    0.79360    0.79360   -0.43695    0    242.8    355.6   diag  
    2      0.000D+00      0.329D-02     -5014.63412961  17513.481437    0.58174    0.58174   -0.43636    1    242.1    597.6   diag  
    3      0.610D-01      0.414D-02     -5018.12508565  17658.721144    0.55485    0.55485   -0.47440    2    233.6    831.2   diag  
    4      0.389D-01      0.161D-02     -5018.45891843  17662.810033    0.56192    0.56192   -0.47486    3    221.0   1052.2   diag  
    5      0.134D-01      0.547D-03     -5018.52622934  17654.433485    0.56273    0.56273   -0.47902    4    223.2   1275.5   diag  
    6      0.114D-01      0.165D-03     -5018.53477655  17652.151746    0.55632    0.55632   -0.48021    5    228.9   1504.4   diag  
    7      0.391D-02      0.588D-04     -5018.53601513  17651.443351    0.55837    0.55837   -0.48003    6    225.8   1730.1   diag  
    8      0.114D-02      0.285D-04     -5018.53636693  17651.016777    0.55859    0.55859   -0.47861    7    226.7   1956.8   diag  
    9      0.424D-03      0.126D-04     -5018.53643726  17650.859139    0.55810    0.55810   -0.47794    8    232.0   2188.8   diag  
   10      0.181D-03      0.497D-05     -5018.53644595  17650.816778    0.55855    0.55855   -0.47817    9    229.7   2418.5   orth  
   11      0.718D-04      0.254D-05     -5018.53644887  17650.779371    0.55853    0.55853   -0.47787    9    226.5   2645.0   diag  
   12      0.388D-04      0.743D-06     -5018.53644924  17650.764417    0.55855    0.55855   -0.47790    9    231.1   2876.1   diag  
   13      0.170D-04      0.263D-06     -5018.53644927  17650.763552    0.55858    0.55858   -0.47794    9    225.8   3101.9   diag  
   14      0.806D-05      0.100D-06     -5018.53644927  17650.765278    0.55857    0.55857   -0.47791    0    234.8   3336.7   orth  

 Final occupancy: 185

 !RHF STATE 1.1 Energy              -5018.536449271429
 Nuclear energy                      6811.64785732
 One-electron energy               -20655.56694567
 Two-electron energy                 8825.38263908
 Virial quotient                       -1.00175189
 !RHF STATE 1.1 Dipole moment           0.55857055     0.55857055    -0.47790976
 Dipole moment /Debye                   1.41965175     1.41965175    -1.21464589

 Orbital energies:

         1.1          2.1          3.1          4.1          5.1          6.1          7.1          8.1          9.1         10.1
    -49.141619   -49.133186   -49.020909   -49.020908   -49.011589   -49.011588   -48.975719   -48.966023   -48.963002   -48.955677

        11.1         12.1         13.1         14.1         15.1         16.1         17.1         18.1         19.1         20.1
    -48.955677   -48.953815   -48.953815   -48.949054   -48.949054   -48.944568   -48.944567   -48.938975   -20.555641   -20.493662

        21.1         22.1         23.1         24.1         25.1         26.1         27.1         28.1         29.1         30.1
    -20.493655   -20.485143   -20.485136   -20.462460   -20.462453   -20.454814   -20.454807   -20.445607   -20.445601   -20.439325

        31.1         32.1         33.1         34.1         35.1         36.1         37.1         38.1         39.1         40.1
    -20.439325   -20.433673   -20.433672   -20.423123   -20.423123   -20.368947   -20.368947    -3.868072    -3.859795    -3.749341

        41.1         42.1         43.1         44.1         45.1         46.1         47.1         48.1         49.1         50.1
     -3.749341    -3.740102    -3.740101    -3.707419    -3.699461    -3.694645    -3.685227    -3.685227    -3.683368    -3.683368

        51.1         52.1         53.1         54.1         55.1         56.1         57.1         58.1         59.1         60.1
     -3.680650    -3.680649    -3.676086    -3.676086    -3.673179    -2.389365    -2.386351    -2.385033    -2.381063    -2.378044

        61.1         62.1         63.1         64.1         65.1         66.1         67.1         68.1         69.1         70.1
     -2.376713    -2.272635    -2.272634    -2.270142    -2.270137    -2.266182    -2.266179    -2.263392    -2.263392    -2.260790

        71.1         72.1         73.1         74.1         75.1         76.1         77.1         78.1         79.1         80.1
     -2.260785    -2.257004    -2.257001    -2.231422    -2.226699    -2.226671    -2.224475    -2.219214    -2.219096    -2.218637

        81.1         82.1         83.1         84.1         85.1         86.1         87.1         88.1         89.1         90.1
     -2.213936    -2.213908    -2.208327    -2.208327    -2.206484    -2.206484    -2.206212    -2.206212    -2.204748    -2.204747

        91.1         92.1         93.1         94.1         95.1         96.1         97.1         98.1         99.1        100.1
     -2.204355    -2.204355    -2.201272    -2.201272    -2.200202    -2.200202    -2.199940    -2.199933    -2.199790    -2.199785

       101.1        102.1        103.1        104.1        105.1        106.1        107.1        108.1        109.1        110.1
     -2.199340    -2.199340    -2.197294    -2.195512    -2.195388    -2.195223    -2.195223    -2.193563    -2.193387    -1.338503

       111.1        112.1        113.1        114.1        115.1        116.1        117.1        118.1        119.1        120.1
     -1.158611    -1.150487    -1.148068    -1.147659    -1.141602    -1.140762    -1.137720    -1.133647    -1.127434    -1.119721

       121.1        122.1        123.1        124.1        125.1        126.1        127.1        128.1        129.1        130.1
     -1.106651    -1.106405    -1.095611    -1.095457    -1.089445    -1.089282    -1.002493    -1.002493    -0.693856    -0.585265

       131.1        132.1        133.1        134.1        135.1        136.1        137.1        138.1        139.1        140.1
     -0.525557    -0.495254    -0.484706    -0.480035    -0.478420    -0.478162    -0.466231    -0.462510    -0.457631    -0.454002

       141.1        142.1        143.1        144.1        145.1        146.1        147.1        148.1        149.1        150.1
     -0.445480    -0.440400    -0.439141    -0.435820    -0.435483    -0.427159    -0.421592    -0.420017    -0.411733    -0.409827

       151.1        152.1        153.1        154.1        155.1        156.1        157.1        158.1        159.1        160.1
     -0.408532    -0.405368    -0.402854    -0.402133    -0.401792    -0.396985    -0.393569    -0.391856    -0.390394    -0.389978

       161.1        162.1        163.1        164.1        165.1        166.1        167.1        168.1        169.1        170.1
     -0.388347    -0.382153    -0.378644    -0.378192    -0.378139    -0.377310    -0.376144    -0.368102    -0.367075    -0.364918

       171.1        172.1        173.1        174.1        175.1        176.1        177.1        178.1        179.1        180.1
     -0.363646    -0.361956    -0.355394    -0.349249    -0.347917    -0.346458    -0.345570    -0.337928    -0.337097    -0.284162

       181.1        182.1        183.1        184.1        185.1        186.1        187.1
     -0.284104    -0.277990    -0.277493    -0.260133    -0.260127    -0.078002    -0.071957


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18       49.91       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   

              2       3       31.75       700     1000     2100   
                                         GEOM     BASIS     RHF  

 PROGRAMS   *        TOTAL        HF       INT
 CPU TIMES  *      3348.26   3338.88      9.17
 REAL TIME  *      3442.34 SEC
 DISK USED  *         6.45 GB      
 SF USED    *        87.29 MB      
 GA USED    *         0.06 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING EDM            =     -5018.53644927  AU                              

 Dummy atoms: O1  H1


 Recomputing one-electron integrals since nuclear charges changed

1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets)     Author: Roland Lindh, 1990

 Geometry written to block  1 of record 700


 Point group  C1  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  MG     12.00    0.000000000    0.000000000   15.335127556
   2  MG     12.00    7.993541536    0.000000000   15.335127556
   3  MG     12.00    0.000000000    7.993541536   15.335127556
   4  MG2    12.00    7.993541536    7.993541536   15.335127556
   5  MG2    12.00    3.996770768    3.996770768   15.335127556
   6  MG     12.00   11.990312304    3.996770768   15.335127556
   7  MG     12.00    3.996770768   11.990312304   15.335127556
   8  MG     12.00   11.990312304   11.990312304   15.335127556
   9  O       8.00    3.996770768    0.000000000   15.335127556
  10  O       8.00   11.990312304    0.000000000   15.335127556
  11  O2      8.00    3.996770768    7.993541536   15.335127556
  12  O       8.00   11.990312304    7.993541536   15.335127556
  13  O       8.00    0.000000000    3.996770768   15.335127556
  14  O2      8.00    7.993541536    3.996770768   15.335127556
  15  O       8.00    0.000000000   11.990312304   15.335127556
  16  O       8.00    7.993541536   11.990312304   15.335127556
  17  O       8.00   -3.996770768    0.000000000   15.335127556
  18  MG     12.00   -3.996770768    3.996770768   15.335127556
  19  O       8.00   -3.996770768    7.993541536   15.335127556
  20  MG     12.00   -3.996770768   11.990312304   15.335127556
  21  MG     12.00   -3.996770768   -3.996770768   15.335127556
  22  O       8.00    0.000000000   -3.996770768   15.335127556
  23  MG     12.00    3.996770768   -3.996770768   15.335127556
  24  O       8.00    7.993541536   -3.996770768   15.335127556
  25  MG     12.00   11.990312304   -3.996770768   15.335127556
  26  O       8.00   -3.996770768   15.987083072   15.335127556
  27  MG     12.00    0.000000000   15.987083072   15.335127556
  28  O       8.00    3.996770768   15.987083072   15.335127556
  29  MG     12.00    7.993541536   15.987083072   15.335127556
  30  O       8.00   11.990312304   15.987083072   15.335127556
  31  MG     12.00   15.987083072   15.987083072   15.335127556
  32  O       8.00   15.987083072   11.990312304   15.335127556
  33  MG     12.00   15.987083072    7.993541536   15.335127556
  34  O       8.00   15.987083072    3.996770768   15.335127556
  35  MG     12.00   15.987083072    0.000000000   15.335127556
  36  O       8.00   15.987083072   -3.996770768   15.335127556
  37  O1      0.00    4.787324467    4.787324467   19.227018524
  38  H1      0.00    6.511882865    4.439408879   18.594451599
  39  H1      0.00    4.439408879    6.511882865   18.594451599

 Bond lengths in Bohr (Angstrom)

  1- 5  5.652287426   1- 9  3.996770768   1-13  3.996770768   1-17  3.996770768   1-18  5.652287426
       (2.991061684)       (2.115000000)       (2.115000000)       (2.115000000)       (2.991061684)

  1-21  5.652287426   1-22  3.996770768   1-23  5.652287426   2- 5  5.652287426   2- 6  5.652287426
       (2.991061684)       (2.115000000)       (2.991061684)       (2.991061684)       (2.991061684)

  2- 9  3.996770768   2-10  3.996770768   2-14  3.996770768   2-23  5.652287426   2-24  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.991061684)       (2.115000000)

  2-25  5.652287426   3- 5  5.652287426   3- 7  5.652287426   3-11  3.996770768   3-13  3.996770768
       (2.991061684)       (2.991061684)       (2.991061684)       (2.115000000)       (2.115000000)

  3-15  3.996770768   3-18  5.652287426   3-19  3.996770768   3-20  5.652287426   4- 5  5.652287426
       (2.115000000)       (2.991061684)       (2.115000000)       (2.991061684)       (2.991061684)

  4- 6  5.652287426   4- 7  5.652287426   4- 8  5.652287426   4-11  3.996770768   4-12  3.996770768
       (2.991061684)       (2.991061684)       (2.991061684)       (2.115000000)       (2.115000000)

  4-14  3.996770768   4-16  3.996770768   5- 9  3.996770768   5-11  3.996770768   5-13  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)

  5-14  3.996770768   5-37  4.049291988   5-38  4.140641324   5-39  4.140641324   6-10  3.996770768
       (2.115000000)       (2.142793033)       (2.191133019)       (2.191133019)       (2.115000000)

  6-12  3.996770768   6-14  3.996770768   6-33  5.652287426   6-34  3.996770768   6-35  5.652287426
       (2.115000000)       (2.115000000)       (2.991061684)       (2.115000000)       (2.991061684)

  7-11  3.996770768   7-15  3.996770768   7-16  3.996770768   7-27  5.652287426   7-28  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.991061684)       (2.115000000)

  7-29  5.652287426   8-12  3.996770768   8-16  3.996770768   8-29  5.652287426   8-30  3.996770768
       (2.991061684)       (2.115000000)       (2.115000000)       (2.991061684)       (2.115000000)

  8-31  5.652287426   8-32  3.996770768   8-33  5.652287426   9-23  3.996770768  10-25  3.996770768
       (2.991061684)       (2.115000000)       (2.991061684)       (2.115000000)       (2.115000000)

 10-35  3.996770768  12-33  3.996770768  13-18  3.996770768  15-20  3.996770768  15-27  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)

 16-29  3.996770768  17-18  3.996770768  17-21  3.996770768  18-19  3.996770768  19-20  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)

 20-26  3.996770768  20-27  5.652287426  21-22  3.996770768  22-23  3.996770768  23-24  3.996770768
       (2.115000000)       (2.991061684)       (2.115000000)       (2.115000000)       (2.115000000)

 24-25  3.996770768  25-35  5.652287426  25-36  3.996770768  26-27  3.996770768  27-28  3.996770768
       (2.115000000)       (2.991061684)       (2.115000000)       (2.115000000)       (2.115000000)

 28-29  3.996770768  29-30  3.996770768  30-31  3.996770768  31-32  3.996770768  32-33  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)

 33-34  3.996770768  34-35  3.996770768  35-36  3.996770768  37-38  1.869568892  37-39  1.869568892
       (2.115000000)       (2.115000000)       (2.115000000)       (0.989333248)       (0.989333248)

 Bond angles

  1-5-2   90.00000000   1-5-3   90.00000000   1-5-4  180.00000000   1-5-9   45.00000000

  1- 5-11  135.00000000   1- 5-13   45.00000000   1- 5-14  135.00000000   1- 5-37  106.02761075

  1- 5-38  120.33810779   1- 5-39  120.33810779   1- 9- 2  180.00000000   1- 9- 5   90.00000000

  1- 9-23   90.00000000   1-13- 3  180.00000000   1-13- 5   90.00000000   1-13-18   90.00000000

  1-17-18   90.00000000   1-17-21   90.00000000   1-18- 3   90.00000000   1-18-13   45.00000000

  1-18-17   45.00000000   1-18-19  135.00000000   1-21-17   45.00000000   1-21-22   45.00000000

  1-22-21   90.00000000   1-22-23   90.00000000   1-23- 2   90.00000000   1-23- 9   45.00000000

  1-23-22   45.00000000   1-23-24  135.00000000   2- 5- 3  180.00000000   2- 5- 4   90.00000000

  2- 5- 9   45.00000000   2- 5-11  135.00000000   2- 5-13  135.00000000   2- 5-14   45.00000000

  2- 5-37   90.00000000   2- 5-38   69.27266327   2- 5-39  110.72733673   2- 6- 4   90.00000000

  2- 6-10   45.00000000   2- 6-12  135.00000000   2- 6-14   45.00000000   2- 6-33  180.00000000

  2- 6-34  135.00000000   2- 6-35   90.00000000   2- 9- 5   90.00000000   2- 9-23   90.00000000

  2-10- 6   90.00000000   2-10-25   90.00000000   2-10-35  180.00000000   2-14- 4  180.00000000

  2-14- 5   90.00000000   2-14- 6   90.00000000   2-23- 9   45.00000000   2-23-22  135.00000000

  2-23-24   45.00000000   2-24-23   90.00000000   2-24-25   90.00000000   2-25-10   45.00000000

  2-25-24   45.00000000   2-25-35   90.00000000   2-25-36  135.00000000   3- 5- 4   90.00000000

  3- 5- 9  135.00000000   3- 5-11   45.00000000   3- 5-13   45.00000000   3- 5-14  135.00000000

  3- 5-37   90.00000000   3- 5-38  110.72733673   3- 5-39   69.27266327   3- 7- 4   90.00000000

  3- 7-11   45.00000000   3- 7-15   45.00000000   3- 7-16  135.00000000   3- 7-27   90.00000000

  3- 7-28  135.00000000   3- 7-29  180.00000000   3-11- 4  180.00000000   3-11- 5   90.00000000

  3-11- 7   90.00000000   3-13- 5   90.00000000   3-13-18   90.00000000   3-15- 7   90.00000000

  3-15-20   90.00000000   3-15-27  180.00000000   3-18-13   45.00000000   3-18-17  135.00000000

  3-18-19   45.00000000   3-19-18   90.00000000   3-19-20   90.00000000   3-20-15   45.00000000

  3-20-19   45.00000000   3-20-26  135.00000000   3-20-27   90.00000000   4- 5- 9  135.00000000

  4- 5-11   45.00000000   4- 5-13  135.00000000   4- 5-14   45.00000000   4- 5-37   73.97238925

  4- 5-38   59.66189221   4- 5-39   59.66189221   4- 6-10  135.00000000   4- 6-12   45.00000000

  4- 6-14   45.00000000   4- 6-33   90.00000000   4- 6-34  135.00000000   4- 6-35  180.00000000

  4- 7-11   45.00000000   4- 7-15  135.00000000   4- 7-16   45.00000000   4- 7-27  180.00000000

  4- 7-28  135.00000000   4- 7-29   90.00000000   4- 8-12   45.00000000   4- 8-16   45.00000000

  4- 8-29   90.00000000   4- 8-30  135.00000000   4- 8-31  180.00000000   4- 8-32  135.00000000

  4- 8-33   90.00000000   4-11- 5   90.00000000   4-11- 7   90.00000000   4-12- 6   90.00000000

  4-12- 8   90.00000000   4-12-33  180.00000000   4-14- 5   90.00000000   4-14- 6   90.00000000

  4-16- 7   90.00000000   4-16- 8   90.00000000   4-16-29  180.00000000   5- 1- 9   45.00000000

  5- 1-13   45.00000000   5- 1-17  135.00000000   5- 1-18   90.00000000   5- 1-21  180.00000000

  5- 1-22  135.00000000   5- 1-23   90.00000000   5- 2- 6   90.00000000   5- 2- 9   45.00000000

  5- 2-10  135.00000000   5- 2-14   45.00000000   5- 2-23   90.00000000   5- 2-24  135.00000000

  5- 2-25  180.00000000   5- 3- 7   90.00000000   5- 3-11   45.00000000   5- 3-13   45.00000000

  5- 3-15  135.00000000   5- 3-18   90.00000000   5- 3-19  135.00000000   5- 3-20  180.00000000

  5- 4- 6   90.00000000   5- 4- 7   90.00000000   5- 4- 8  179.99999915   5- 4-11   45.00000000

  5- 4-12  135.00000000   5- 4-14   45.00000000   5- 4-16  135.00000000   5- 9-23  180.00000000

  5-11- 7  179.99999879   5-13-18  180.00000000   5-14- 6  179.99999879   5-37-38   79.54641031

  5-37-39   79.54641031   5-38-37   74.09277036   5-39-37   74.09277036   6- 2- 9  135.00000000

  6- 2-10   45.00000000   6- 2-14   45.00000000   6- 2-23  180.00000000   6- 2-24  135.00000000

  6- 2-25   90.00000000   6- 4- 7  180.00000000   6- 4- 8   90.00000000   6- 4-11  135.00000000

  6- 4-12   45.00000000   6- 4-14   45.00000000   6- 4-16  135.00000000   6-10-25  180.00000000

  6-10-35   90.00000000   6-12- 8  179.99999879   6-12-33   90.00000000   6-33- 8   90.00000000

  6-33-12   45.00000000   6-33-32  135.00000000   6-33-34   45.00000000   6-34-33   90.00000000

  6-34-35   90.00000000   6-35-10   45.00000000   6-35-25   90.00000000   6-35-34   45.00000000

  6-35-36  135.00000000   7- 3-11   45.00000000   7- 3-13  135.00000000   7- 3-15   45.00000000

  7- 3-18  180.00000000   7- 3-19  135.00000000   7- 3-20   90.00000000   7- 4- 8   90.00000000

  7- 4-11   45.00000000   7- 4-12  135.00000000   7- 4-14  135.00000000   7- 4-16   45.00000000

  7-15-20  180.00000000   7-15-27   90.00000000   7-16- 8  179.99999879   7-16-29   90.00000000

  7-27-15   45.00000000   7-27-20   90.00000000   7-27-26  135.00000000   7-27-28   45.00000000

  7-28-27   90.00000000   7-28-29   90.00000000   7-29- 8   90.00000000   7-29-16   45.00000000

  7-29-28   45.00000000   7-29-30  135.00000000   8- 4-11  135.00000000   8- 4-12   45.00000000

  8- 4-14  135.00000000   8- 4-16   45.00000000   8-12-33   90.00000000   8-16-29   90.00000000

  8-29-16   45.00000000   8-29-28  135.00000000   8-29-30   45.00000000   8-30-29   90.00000000

  8-30-31   90.00000000   8-31-30   45.00000000   8-31-32   45.00000000   8-32-31   90.00000000

  8-32-33   90.00000000   8-33-12   45.00000000   8-33-32   45.00000000   8-33-34  135.00000000

  9- 1-13   90.00000000   9- 1-17  180.00000000   9- 1-18  135.00000000   9- 1-21  135.00000000

  9- 1-22   90.00000000   9- 1-23   45.00000000   9- 2-10  179.99999879   9- 2-14   90.00000000

  9- 2-23   45.00000000   9- 2-24   90.00000000   9- 2-25  135.00000000   9- 5-11  180.00000000

  9- 5-13   90.00000000   9- 5-14   90.00000000   9- 5-37  101.25831025   9- 5-38   96.13669421

  9- 5-39  127.40325028   9-23-22   90.00000000   9-23-24   90.00000000  10- 2-14   90.00000000

 10- 2-23  135.00000000  10- 2-24   90.00000000  10- 2-25   45.00000000  10- 6-12  180.00000000

 10- 6-14   90.00000000  10- 6-33  135.00000000  10- 6-34   90.00000000  10- 6-35   45.00000000

 10-25-24   90.00000000  10-25-35   45.00000000  10-25-36   90.00000000  10-35-25   45.00000000

 10-35-34   90.00000000  10-35-36   90.00000000  11- 3-13   90.00000000  11- 3-15   90.00000000

 11- 3-18  135.00000000  11- 3-19  180.00000000  11- 3-20  135.00000000  11- 4-12  179.99999879

 11- 4-14   90.00000000  11- 4-16   90.00000000  11- 5-13   90.00000000  11- 5-14   90.00000000

 11- 5-37   78.74168975  11- 5-38   83.86330579  11- 5-39   52.59674972  11- 7-15   90.00000000

 11- 7-16   90.00000000  11- 7-27  135.00000000  11- 7-28  180.00000000  11- 7-29  135.00000000

 12- 4-14   90.00000000  12- 4-16   90.00000000  12- 6-14   90.00000000  12- 6-33   45.00000000

 12- 6-34   90.00000000  12- 6-35  135.00000000  12- 8-16   90.00000000  12- 8-29  135.00000000

 12- 8-30  180.00000000  12- 8-31  135.00000000  12- 8-32   90.00000000  12- 8-33   45.00000000

 12-33-32   90.00000000  12-33-34   90.00000000  13- 1-17   90.00000000  13- 1-18   45.00000000

 13- 1-21  135.00000000  13- 1-22  180.00000000  13- 1-23  135.00000000  13- 3-15  179.99999879

 13- 3-18   45.00000000  13- 3-19   90.00000000  13- 3-20  135.00000000  13- 5-14  180.00000000

 13- 5-37  101.25831025  13- 5-38  127.40325028  13- 5-39   96.13669421  13-18-17   90.00000000

 13-18-19   90.00000000  14- 2-23  135.00000000  14- 2-24  180.00000000  14- 2-25  135.00000000

 14- 4-16  179.99999879  14- 5-37   78.74168975  14- 5-38   52.59674972  14- 5-39   83.86330579

 14- 6-33  135.00000000  14- 6-34  180.00000000  14- 6-35  135.00000000  15- 3-18  135.00000000

 15- 3-19   90.00000000  15- 3-20   45.00000000  15- 7-16  180.00000000  15- 7-27   45.00000000

 15- 7-28   90.00000000  15- 7-29  135.00000000  15-20-19   90.00000000  15-20-26   90.00000000

 15-20-27   45.00000000  15-27-20   45.00000000  15-27-26   90.00000000  15-27-28   90.00000000

 16- 7-27  135.00000000  16- 7-28   90.00000000  16- 7-29   45.00000000  16- 8-29   45.00000000

 16- 8-30   90.00000000  16- 8-31  135.00000000  16- 8-32  180.00000000  16- 8-33  135.00000000

 16-29-28   90.00000000  16-29-30   90.00000000  17- 1-18   45.00000000  17- 1-21   45.00000000

 17- 1-22   90.00000000  17- 1-23  135.00000000  17-18-19  180.00000000  17-21-22   90.00000000

 18- 1-21   90.00000000  18- 1-22  135.00000000  18- 1-23  180.00000000  18- 3-19   45.00000000

 18- 3-20   90.00000000  18-17-21  180.00000000  18-19-20  179.99999879  19- 3-20   45.00000000

 19-20-26  180.00000000  19-20-27  135.00000000  20-15-27   90.00000000  20-26-27   90.00000000

 20-27-26   45.00000000  20-27-28  135.00000000  21- 1-22   45.00000000  21- 1-23   90.00000000

 21-22-23  180.00000000  22- 1-23   45.00000000  22-23-24  180.00000000  23- 2-24   45.00000000

 23- 2-25   90.00000000  23-24-25  179.99999879  24- 2-25   45.00000000  24-25-35  135.00000000

 24-25-36  180.00000000  25-10-35   90.00000000  25-35-34  135.00000000  25-35-36   45.00000000

 25-36-35   90.00000000  26-20-27   45.00000000  26-27-28  180.00000000  27- 7-28   45.00000000

 27- 7-29   90.00000000  27-28-29  180.00000000  28- 7-29   45.00000000  28-29-30  179.99999879

 29- 8-30   45.00000000  29- 8-31   90.00000000  29- 8-32  135.00000000  29- 8-33  180.00000000

 29-30-31  180.00000000  30- 8-31   45.00000000  30- 8-32   90.00000000  30- 8-33  135.00000000

 30-31-32   90.00000000  31- 8-32   45.00000000  31- 8-33   90.00000000  31-32-33  180.00000000

 32- 8-33   45.00000000  32-33-34  179.99999879  33- 6-34   45.00000000  33- 6-35   90.00000000

 33-34-35  180.00000000  34- 6-35   45.00000000  34-35-36  180.00000000  35-25-36   45.00000000

 37- 5-38   26.36081933  37- 5-39   26.36081933  38- 5-39   41.45467346  38-37-39  103.22876906

 NUCLEAR CHARGE:                  360
 NUMBER OF PRIMITIVE AOS:        1929
 NUMBER OF SYMMETRY AOS:         1791
 NUMBER OF CONTRACTIONS:         1129   (1129A   )
 NUMBER OF CORE ORBITALS:         108   ( 108A   )
 NUMBER OF VALENCE ORBITALS:      144   ( 144A   )

 MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS


 NUCLEAR REPULSION ENERGY 6400.92298204

 Basis set:  JKFIT                   
 Basis size: 2964
 Attributes:
 Sphericals:   T
 Basis set:  MP2FIT                  
 Basis size: 3060
 Attributes:
 Sphericals:   T
 Basis set:  DFLHF                   
 Basis size: 2964
 Attributes:
 Sphericals:   T

 Eigenvalues of metric

         1 0.292E-06 0.415E-06 0.641E-06 0.671E-06 0.928E-06 0.132E-05 0.135E-05 0.188E-05


 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18       49.91       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   

              2       3       31.75       700     1000     2100   
                                         GEOM     BASIS     RHF  

 PROGRAMS   *        TOTAL       INT        HF       INT
 CPU TIMES  *      3357.65      9.30   3338.88      9.17
 REAL TIME  *      3451.99 SEC
 DISK USED  *         6.45 GB      
 SF USED    *        87.29 MB      
 GA USED    *         0.06 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

1PROGRAM * RHF-SCF (CLOSED SHELL)       Authors: W. Meyer, H.-J. Werner


 NUMBER OF ELECTRONS:     180+  180-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    7.20E-07 (Energy)
 INTEGRAL THRESHOLDS:       1.00E-13 (Initial)    1.00E-13 (Final)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN) 



 Orbital guess generated from atomic densities. Full valence occupancy:  198
 
 
 Coulomb and exchange fitting
 Thresholds for fitting:       THRAO_COUL= 1.0D-14    THRAO_EXCH= 1.0D-14    THRMO= 1.0D-13    THRPROD= 1.0D-13    THRASM= 1.0D-13
                               THR2HLF=    1.0D-13

 Molecular orbital dump at record        2101.2

 ITERATION   DDIFF            GRAD            ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS   CPU(IT)  CPU(TOT)
    1      0.000D+00      0.000D+00     -4940.77022444  16863.157849    0.00019    0.00019   -0.00011    0    226.7    341.6   diag  

 NO CONVERGENCE in PIPEKS AFTER MAX ITERATIONS. LARGEST ROTATION ANGLE=  0.00008960
    2      0.000D+00      0.326D-02     -4938.60103172  16637.367798    0.00110    0.00110    0.00290    1    242.7    584.3   diag  
    3      0.597D-01      0.414D-02     -4942.08008190  16781.849814    0.00041    0.00041    0.00118    2    228.4    812.6   diag  
    4      0.381D-01      0.159D-02     -4942.40775307  16785.758966    0.00044    0.00044    0.00115    3    214.0   1026.6   diag  
    5      0.132D-01      0.547D-03     -4942.47537981  16777.458030    0.00052    0.00052    0.00101    4    216.1   1242.8   diag  
    6      0.114D-01      0.163D-03     -4942.48395834  16775.158690    0.00055    0.00055    0.00097    5    221.7   1464.5   diag  
    7      0.401D-02      0.585D-04     -4942.48517177  16774.454971    0.00056    0.00056    0.00095    6    216.0   1680.5   diag  
    8      0.111D-02      0.288D-04     -4942.48552987  16774.030689    0.00056    0.00056    0.00093    7    216.2   1896.7   diag  
    9      0.422D-03      0.123D-04     -4942.48559930  16773.872115    0.00056    0.00056    0.00093    8    223.1   2119.8   diag  
   10      0.194D-03      0.444D-05     -4942.48560781  16773.820106    0.00056    0.00056    0.00093    9    224.1   2343.9   orth  
   11      0.859D-04      0.199D-05     -4942.48560925  16773.797296    0.00056    0.00056    0.00093    9    220.1   2563.9   diag  
   12      0.227D-04      0.777D-06     -4942.48560963  16773.781940    0.00056    0.00056    0.00093    9    223.2   2787.2   diag  
   13      0.182D-04      0.144D-06     -4942.48560965  16773.783493    0.00056    0.00056    0.00093    9    215.8   3002.9   diag  
   14      0.607D-05      0.679D-07     -4942.48560965  16773.781822    0.00056    0.00056    0.00093    0    229.4   3232.3   orth  

 Final occupancy: 180

 !RHF STATE 1.1 Energy              -4942.485609650337
 Nuclear energy                      6400.92298204
 One-electron energy               -19730.29950261
 Two-electron energy                 8386.89091092
 Virial quotient                       -1.00178888
 !RHF STATE 1.1 Dipole moment           0.00055989     0.00055989     0.00092646
 Dipole moment /Debye                   0.00142300     0.00142300     0.00235466

 Orbital energies:

         1.1          2.1          3.1          4.1          5.1          6.1          7.1          8.1          9.1         10.1
    -49.137495   -49.137450   -49.015706   -49.015705   -49.015653   -49.015653   -48.969491   -48.969413   -48.952521   -48.952521

        11.1         12.1         13.1         14.1         15.1         16.1         17.1         18.1         19.1         20.1
    -48.952495   -48.952495   -48.950871   -48.950139   -48.940932   -48.940931   -48.940910   -48.940909   -20.489512   -20.489511

        21.1         22.1         23.1         24.1         25.1         26.1         27.1         28.1         29.1         30.1
    -20.489505   -20.489503   -20.454174   -20.454167   -20.454155   -20.454148   -20.442439   -20.442431   -20.434899   -20.434899

        31.1         32.1         33.1         34.1         35.1         36.1         37.1         38.1         39.1         40.1
    -20.434889   -20.434889   -20.418477   -20.418477   -20.367116   -20.367116    -3.864022    -3.863999    -3.744181    -3.744181

        41.1         42.1         43.1         44.1         45.1         46.1         47.1         48.1         49.1         50.1
     -3.744155    -3.744154    -3.701211    -3.701155    -3.683439    -3.683233    -3.682094    -3.682094    -3.682050    -3.682050

        51.1         52.1         53.1         54.1         55.1         56.1         57.1         58.1         59.1         60.1
     -3.672460    -3.672458    -3.672398    -3.672398    -2.385303    -2.385279    -2.382283    -2.382261    -2.380960    -2.380935

        61.1         62.1         63.1         64.1         65.1         66.1         67.1         68.1         69.1         70.1
     -2.267475    -2.267474    -2.267451    -2.267450    -2.264931    -2.264926    -2.264905    -2.264899    -2.261040    -2.261036

        71.1         72.1         73.1         74.1         75.1         76.1         77.1         78.1         79.1         80.1
     -2.261011    -2.261007    -2.225222    -2.225174    -2.220473    -2.220457    -2.220415    -2.220402    -2.208244    -2.208143

        81.1         82.1         83.1         84.1         85.1         86.1         87.1         88.1         89.1         90.1
     -2.205209    -2.205209    -2.205158    -2.205158    -2.203485    -2.203293    -2.203210    -2.203209    -2.203029    -2.202834

        91.1         92.1         93.1         94.1         95.1         96.1         97.1         98.1         99.1        100.1
     -2.202834    -2.202740    -2.198270    -2.198270    -2.197887    -2.197886    -2.196562    -2.196562    -2.196500    -2.196500

       101.1        102.1        103.1        104.1        105.1        106.1        107.1        108.1        109.1        110.1
     -2.192038    -2.192036    -2.191725    -2.191708    -2.191693    -2.191672    -2.191233    -2.191233    -1.153531    -1.153306

       111.1        112.1        113.1        114.1        115.1        116.1        117.1        118.1        119.1        120.1
     -1.142658    -1.142540    -1.140085    -1.136624    -1.130641    -1.128274    -1.123126    -1.115762    -1.102454    -1.101931

       121.1        122.1        123.1        124.1        125.1        126.1        127.1        128.1        129.1        130.1
     -1.092855    -1.092678    -1.088248    -1.088124    -1.000692    -1.000692    -0.491083    -0.485877    -0.478565    -0.476538

       131.1        132.1        133.1        134.1        135.1        136.1        137.1        138.1        139.1        140.1
     -0.472149    -0.465849    -0.464131    -0.458314    -0.452816    -0.437891    -0.437086    -0.436053    -0.432327    -0.431810

       141.1        142.1        143.1        144.1        145.1        146.1        147.1        148.1        149.1        150.1
     -0.419836    -0.419664    -0.416764    -0.416092    -0.407821    -0.407523    -0.403264    -0.399092    -0.398875    -0.397582

       151.1        152.1        153.1        154.1        155.1        156.1        157.1        158.1        159.1        160.1
     -0.396812    -0.396404    -0.391105    -0.386562    -0.386189    -0.382806    -0.379116    -0.375611    -0.374784    -0.374210

       161.1        162.1        163.1        164.1        165.1        166.1        167.1        168.1        169.1        170.1
     -0.371686    -0.367050    -0.366326    -0.361545    -0.361512    -0.359941    -0.356975    -0.355983    -0.347541    -0.346279

       171.1        172.1        173.1        174.1        175.1        176.1        177.1        178.1        179.1        180.1
     -0.343948    -0.343398    -0.335416    -0.334227    -0.282329    -0.282273    -0.275990    -0.275353    -0.258311    -0.258303

       181.1        182.1
     -0.075120    -0.075025


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18       49.91       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   

              2       4       82.83       700     1000     2100     2101   
                                         GEOM     BASIS     RHF      RHF  

 PROGRAMS   *        TOTAL        HF       INT        HF       INT
 CPU TIMES  *      6592.01   3234.35      9.30   3338.88      9.17
 REAL TIME  *      6732.96 SEC
 DISK USED  *         6.53 GB      
 SF USED    *        87.29 MB      
 GA USED    *         0.06 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING EMA            =     -4942.48560965  AU                              

 Basis set:  JKFIT                   
 Basis size: 2964
 Attributes:
 Sphericals:   T
 Basis set:  MP2FIT                  
 Basis size: 3060
 Attributes:
 Sphericals:   T
 Basis set:  DFLHF                   
 Basis size: 2964
 Attributes:
 Sphericals:   T
 PROGRAM * SAPT 
 Fix monomer properties

 Geometry for monomer A:
   36
 MG  12.00      0.00000000      0.00000000     15.33512756
 MG  12.00      7.99354154      0.00000000     15.33512756
 MG  12.00      0.00000000      7.99354154     15.33512756
 MG  12.00      7.99354154      7.99354154     15.33512756
 MG  12.00      3.99677077      3.99677077     15.33512756
 MG  12.00     11.99031230      3.99677077     15.33512756
 MG  12.00      3.99677077     11.99031230     15.33512756
 MG  12.00     11.99031230     11.99031230     15.33512756
 O    8.00      3.99677077      0.00000000     15.33512756
 O    8.00     11.99031230      0.00000000     15.33512756
 O    8.00      3.99677077      7.99354154     15.33512756
 O    8.00     11.99031230      7.99354154     15.33512756
 O    8.00      0.00000000      3.99677077     15.33512756
 O    8.00      7.99354154      3.99677077     15.33512756
 O    8.00      0.00000000     11.99031230     15.33512756
 O    8.00      7.99354154     11.99031230     15.33512756
 O    8.00     -3.99677077      0.00000000     15.33512756
 MG  12.00     -3.99677077      3.99677077     15.33512756
 O    8.00     -3.99677077      7.99354154     15.33512756
 MG  12.00     -3.99677077     11.99031230     15.33512756
 MG  12.00     -3.99677077     -3.99677077     15.33512756
 O    8.00      0.00000000     -3.99677077     15.33512756
 MG  12.00      3.99677077     -3.99677077     15.33512756
 O    8.00      7.99354154     -3.99677077     15.33512756
 MG  12.00     11.99031230     -3.99677077     15.33512756
 O    8.00     -3.99677077     15.98708307     15.33512756
 MG  12.00      0.00000000     15.98708307     15.33512756
 O    8.00      3.99677077     15.98708307     15.33512756
 MG  12.00      7.99354154     15.98708307     15.33512756
 O    8.00     11.99031230     15.98708307     15.33512756
 MG  12.00     15.98708307     15.98708307     15.33512756
 O    8.00     15.98708307     11.99031230     15.33512756
 MG  12.00     15.98708307      7.99354154     15.33512756
 O    8.00     15.98708307      3.99677077     15.33512756
 MG  12.00     15.98708307      0.00000000     15.33512756
 O    8.00     15.98708307     -3.99677077     15.33512756
 Nuclear attraction integrals written to record:     1001.3
 Occupied orbitals of monomer A:   180


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18       49.91       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   

              2       4       82.83       700     1000     2100     2101   
                                         GEOM     BASIS     RHF      RHF  

 PROGRAMS   *        TOTAL      SAPT        HF       INT        HF       INT
 CPU TIMES  *      6596.21      4.17   3234.35      9.30   3338.88      9.17
 REAL TIME  *      6737.76 SEC
 DISK USED  *         6.53 GB      
 SF USED    *        87.29 MB      
 GA USED    *         0.06 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

 Dummy atoms: MG  O  MG2  O2


 Recomputing one-electron integrals since nuclear charges changed

1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets)     Author: Roland Lindh, 1990

 Geometry written to block  1 of record 700


 Point group  C1  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  MG      0.00    0.000000000    0.000000000   15.335127556
   2  MG      0.00    7.993541536    0.000000000   15.335127556
   3  MG      0.00    0.000000000    7.993541536   15.335127556
   4  MG2     0.00    7.993541536    7.993541536   15.335127556
   5  MG2     0.00    3.996770768    3.996770768   15.335127556
   6  MG      0.00   11.990312304    3.996770768   15.335127556
   7  MG      0.00    3.996770768   11.990312304   15.335127556
   8  MG      0.00   11.990312304   11.990312304   15.335127556
   9  O       0.00    3.996770768    0.000000000   15.335127556
  10  O       0.00   11.990312304    0.000000000   15.335127556
  11  O2      0.00    3.996770768    7.993541536   15.335127556
  12  O       0.00   11.990312304    7.993541536   15.335127556
  13  O       0.00    0.000000000    3.996770768   15.335127556
  14  O2      0.00    7.993541536    3.996770768   15.335127556
  15  O       0.00    0.000000000   11.990312304   15.335127556
  16  O       0.00    7.993541536   11.990312304   15.335127556
  17  O       0.00   -3.996770768    0.000000000   15.335127556
  18  MG      0.00   -3.996770768    3.996770768   15.335127556
  19  O       0.00   -3.996770768    7.993541536   15.335127556
  20  MG      0.00   -3.996770768   11.990312304   15.335127556
  21  MG      0.00   -3.996770768   -3.996770768   15.335127556
  22  O       0.00    0.000000000   -3.996770768   15.335127556
  23  MG      0.00    3.996770768   -3.996770768   15.335127556
  24  O       0.00    7.993541536   -3.996770768   15.335127556
  25  MG      0.00   11.990312304   -3.996770768   15.335127556
  26  O       0.00   -3.996770768   15.987083072   15.335127556
  27  MG      0.00    0.000000000   15.987083072   15.335127556
  28  O       0.00    3.996770768   15.987083072   15.335127556
  29  MG      0.00    7.993541536   15.987083072   15.335127556
  30  O       0.00   11.990312304   15.987083072   15.335127556
  31  MG      0.00   15.987083072   15.987083072   15.335127556
  32  O       0.00   15.987083072   11.990312304   15.335127556
  33  MG      0.00   15.987083072    7.993541536   15.335127556
  34  O       0.00   15.987083072    3.996770768   15.335127556
  35  MG      0.00   15.987083072    0.000000000   15.335127556
  36  O       0.00   15.987083072   -3.996770768   15.335127556
  37  O1      8.00    4.787324467    4.787324467   19.227018524
  38  H1      1.00    6.511882865    4.439408879   18.594451599
  39  H1      1.00    4.439408879    6.511882865   18.594451599

 Bond lengths in Bohr (Angstrom)

  1- 5  5.652287426   1- 9  3.996770768   1-13  3.996770768   1-17  3.996770768   1-18  5.652287426
       (2.991061684)       (2.115000000)       (2.115000000)       (2.115000000)       (2.991061684)

  1-21  5.652287426   1-22  3.996770768   1-23  5.652287426   2- 5  5.652287426   2- 6  5.652287426
       (2.991061684)       (2.115000000)       (2.991061684)       (2.991061684)       (2.991061684)

  2- 9  3.996770768   2-10  3.996770768   2-14  3.996770768   2-23  5.652287426   2-24  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.991061684)       (2.115000000)

  2-25  5.652287426   3- 5  5.652287426   3- 7  5.652287426   3-11  3.996770768   3-13  3.996770768
       (2.991061684)       (2.991061684)       (2.991061684)       (2.115000000)       (2.115000000)

  3-15  3.996770768   3-18  5.652287426   3-19  3.996770768   3-20  5.652287426   4- 5  5.652287426
       (2.115000000)       (2.991061684)       (2.115000000)       (2.991061684)       (2.991061684)

  4- 6  5.652287426   4- 7  5.652287426   4- 8  5.652287426   4-11  3.996770768   4-12  3.996770768
       (2.991061684)       (2.991061684)       (2.991061684)       (2.115000000)       (2.115000000)

  4-14  3.996770768   4-16  3.996770768   5- 9  3.996770768   5-11  3.996770768   5-13  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)

  5-14  3.996770768   5-37  4.049291988   5-38  4.140641324   5-39  4.140641324   6-10  3.996770768
       (2.115000000)       (2.142793033)       (2.191133019)       (2.191133019)       (2.115000000)

  6-12  3.996770768   6-14  3.996770768   6-33  5.652287426   6-34  3.996770768   6-35  5.652287426
       (2.115000000)       (2.115000000)       (2.991061684)       (2.115000000)       (2.991061684)

  7-11  3.996770768   7-15  3.996770768   7-16  3.996770768   7-27  5.652287426   7-28  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.991061684)       (2.115000000)

  7-29  5.652287426   8-12  3.996770768   8-16  3.996770768   8-29  5.652287426   8-30  3.996770768
       (2.991061684)       (2.115000000)       (2.115000000)       (2.991061684)       (2.115000000)

  8-31  5.652287426   8-32  3.996770768   8-33  5.652287426   9-23  3.996770768  10-25  3.996770768
       (2.991061684)       (2.115000000)       (2.991061684)       (2.115000000)       (2.115000000)

 10-35  3.996770768  12-33  3.996770768  13-18  3.996770768  15-20  3.996770768  15-27  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)

 16-29  3.996770768  17-18  3.996770768  17-21  3.996770768  18-19  3.996770768  19-20  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)

 20-26  3.996770768  20-27  5.652287426  21-22  3.996770768  22-23  3.996770768  23-24  3.996770768
       (2.115000000)       (2.991061684)       (2.115000000)       (2.115000000)       (2.115000000)

 24-25  3.996770768  25-35  5.652287426  25-36  3.996770768  26-27  3.996770768  27-28  3.996770768
       (2.115000000)       (2.991061684)       (2.115000000)       (2.115000000)       (2.115000000)

 28-29  3.996770768  29-30  3.996770768  30-31  3.996770768  31-32  3.996770768  32-33  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)

 33-34  3.996770768  34-35  3.996770768  35-36  3.996770768  37-38  1.869568892  37-39  1.869568892
       (2.115000000)       (2.115000000)       (2.115000000)       (0.989333248)       (0.989333248)

 Bond angles

  1-5-2   90.00000000   1-5-3   90.00000000   1-5-4  180.00000000   1-5-9   45.00000000

  1- 5-11  135.00000000   1- 5-13   45.00000000   1- 5-14  135.00000000   1- 5-37  106.02761075

  1- 5-38  120.33810779   1- 5-39  120.33810779   1- 9- 2  180.00000000   1- 9- 5   90.00000000

  1- 9-23   90.00000000   1-13- 3  180.00000000   1-13- 5   90.00000000   1-13-18   90.00000000

  1-17-18   90.00000000   1-17-21   90.00000000   1-18- 3   90.00000000   1-18-13   45.00000000

  1-18-17   45.00000000   1-18-19  135.00000000   1-21-17   45.00000000   1-21-22   45.00000000

  1-22-21   90.00000000   1-22-23   90.00000000   1-23- 2   90.00000000   1-23- 9   45.00000000

  1-23-22   45.00000000   1-23-24  135.00000000   2- 5- 3  180.00000000   2- 5- 4   90.00000000

  2- 5- 9   45.00000000   2- 5-11  135.00000000   2- 5-13  135.00000000   2- 5-14   45.00000000

  2- 5-37   90.00000000   2- 5-38   69.27266327   2- 5-39  110.72733673   2- 6- 4   90.00000000

  2- 6-10   45.00000000   2- 6-12  135.00000000   2- 6-14   45.00000000   2- 6-33  180.00000000

  2- 6-34  135.00000000   2- 6-35   90.00000000   2- 9- 5   90.00000000   2- 9-23   90.00000000

  2-10- 6   90.00000000   2-10-25   90.00000000   2-10-35  180.00000000   2-14- 4  180.00000000

  2-14- 5   90.00000000   2-14- 6   90.00000000   2-23- 9   45.00000000   2-23-22  135.00000000

  2-23-24   45.00000000   2-24-23   90.00000000   2-24-25   90.00000000   2-25-10   45.00000000

  2-25-24   45.00000000   2-25-35   90.00000000   2-25-36  135.00000000   3- 5- 4   90.00000000

  3- 5- 9  135.00000000   3- 5-11   45.00000000   3- 5-13   45.00000000   3- 5-14  135.00000000

  3- 5-37   90.00000000   3- 5-38  110.72733673   3- 5-39   69.27266327   3- 7- 4   90.00000000

  3- 7-11   45.00000000   3- 7-15   45.00000000   3- 7-16  135.00000000   3- 7-27   90.00000000

  3- 7-28  135.00000000   3- 7-29  180.00000000   3-11- 4  180.00000000   3-11- 5   90.00000000

  3-11- 7   90.00000000   3-13- 5   90.00000000   3-13-18   90.00000000   3-15- 7   90.00000000

  3-15-20   90.00000000   3-15-27  180.00000000   3-18-13   45.00000000   3-18-17  135.00000000

  3-18-19   45.00000000   3-19-18   90.00000000   3-19-20   90.00000000   3-20-15   45.00000000

  3-20-19   45.00000000   3-20-26  135.00000000   3-20-27   90.00000000   4- 5- 9  135.00000000

  4- 5-11   45.00000000   4- 5-13  135.00000000   4- 5-14   45.00000000   4- 5-37   73.97238925

  4- 5-38   59.66189221   4- 5-39   59.66189221   4- 6-10  135.00000000   4- 6-12   45.00000000

  4- 6-14   45.00000000   4- 6-33   90.00000000   4- 6-34  135.00000000   4- 6-35  180.00000000

  4- 7-11   45.00000000   4- 7-15  135.00000000   4- 7-16   45.00000000   4- 7-27  180.00000000

  4- 7-28  135.00000000   4- 7-29   90.00000000   4- 8-12   45.00000000   4- 8-16   45.00000000

  4- 8-29   90.00000000   4- 8-30  135.00000000   4- 8-31  180.00000000   4- 8-32  135.00000000

  4- 8-33   90.00000000   4-11- 5   90.00000000   4-11- 7   90.00000000   4-12- 6   90.00000000

  4-12- 8   90.00000000   4-12-33  180.00000000   4-14- 5   90.00000000   4-14- 6   90.00000000

  4-16- 7   90.00000000   4-16- 8   90.00000000   4-16-29  180.00000000   5- 1- 9   45.00000000

  5- 1-13   45.00000000   5- 1-17  135.00000000   5- 1-18   90.00000000   5- 1-21  180.00000000

  5- 1-22  135.00000000   5- 1-23   90.00000000   5- 2- 6   90.00000000   5- 2- 9   45.00000000

  5- 2-10  135.00000000   5- 2-14   45.00000000   5- 2-23   90.00000000   5- 2-24  135.00000000

  5- 2-25  180.00000000   5- 3- 7   90.00000000   5- 3-11   45.00000000   5- 3-13   45.00000000

  5- 3-15  135.00000000   5- 3-18   90.00000000   5- 3-19  135.00000000   5- 3-20  180.00000000

  5- 4- 6   90.00000000   5- 4- 7   90.00000000   5- 4- 8  179.99999915   5- 4-11   45.00000000

  5- 4-12  135.00000000   5- 4-14   45.00000000   5- 4-16  135.00000000   5- 9-23  180.00000000

  5-11- 7  179.99999879   5-13-18  180.00000000   5-14- 6  179.99999879   5-37-38   79.54641031

  5-37-39   79.54641031   5-38-37   74.09277036   5-39-37   74.09277036   6- 2- 9  135.00000000

  6- 2-10   45.00000000   6- 2-14   45.00000000   6- 2-23  180.00000000   6- 2-24  135.00000000

  6- 2-25   90.00000000   6- 4- 7  180.00000000   6- 4- 8   90.00000000   6- 4-11  135.00000000

  6- 4-12   45.00000000   6- 4-14   45.00000000   6- 4-16  135.00000000   6-10-25  180.00000000

  6-10-35   90.00000000   6-12- 8  179.99999879   6-12-33   90.00000000   6-33- 8   90.00000000

  6-33-12   45.00000000   6-33-32  135.00000000   6-33-34   45.00000000   6-34-33   90.00000000

  6-34-35   90.00000000   6-35-10   45.00000000   6-35-25   90.00000000   6-35-34   45.00000000

  6-35-36  135.00000000   7- 3-11   45.00000000   7- 3-13  135.00000000   7- 3-15   45.00000000

  7- 3-18  180.00000000   7- 3-19  135.00000000   7- 3-20   90.00000000   7- 4- 8   90.00000000

  7- 4-11   45.00000000   7- 4-12  135.00000000   7- 4-14  135.00000000   7- 4-16   45.00000000

  7-15-20  180.00000000   7-15-27   90.00000000   7-16- 8  179.99999879   7-16-29   90.00000000

  7-27-15   45.00000000   7-27-20   90.00000000   7-27-26  135.00000000   7-27-28   45.00000000

  7-28-27   90.00000000   7-28-29   90.00000000   7-29- 8   90.00000000   7-29-16   45.00000000

  7-29-28   45.00000000   7-29-30  135.00000000   8- 4-11  135.00000000   8- 4-12   45.00000000

  8- 4-14  135.00000000   8- 4-16   45.00000000   8-12-33   90.00000000   8-16-29   90.00000000

  8-29-16   45.00000000   8-29-28  135.00000000   8-29-30   45.00000000   8-30-29   90.00000000

  8-30-31   90.00000000   8-31-30   45.00000000   8-31-32   45.00000000   8-32-31   90.00000000

  8-32-33   90.00000000   8-33-12   45.00000000   8-33-32   45.00000000   8-33-34  135.00000000

  9- 1-13   90.00000000   9- 1-17  180.00000000   9- 1-18  135.00000000   9- 1-21  135.00000000

  9- 1-22   90.00000000   9- 1-23   45.00000000   9- 2-10  179.99999879   9- 2-14   90.00000000

  9- 2-23   45.00000000   9- 2-24   90.00000000   9- 2-25  135.00000000   9- 5-11  180.00000000

  9- 5-13   90.00000000   9- 5-14   90.00000000   9- 5-37  101.25831025   9- 5-38   96.13669421

  9- 5-39  127.40325028   9-23-22   90.00000000   9-23-24   90.00000000  10- 2-14   90.00000000

 10- 2-23  135.00000000  10- 2-24   90.00000000  10- 2-25   45.00000000  10- 6-12  180.00000000

 10- 6-14   90.00000000  10- 6-33  135.00000000  10- 6-34   90.00000000  10- 6-35   45.00000000

 10-25-24   90.00000000  10-25-35   45.00000000  10-25-36   90.00000000  10-35-25   45.00000000

 10-35-34   90.00000000  10-35-36   90.00000000  11- 3-13   90.00000000  11- 3-15   90.00000000

 11- 3-18  135.00000000  11- 3-19  180.00000000  11- 3-20  135.00000000  11- 4-12  179.99999879

 11- 4-14   90.00000000  11- 4-16   90.00000000  11- 5-13   90.00000000  11- 5-14   90.00000000

 11- 5-37   78.74168975  11- 5-38   83.86330579  11- 5-39   52.59674972  11- 7-15   90.00000000

 11- 7-16   90.00000000  11- 7-27  135.00000000  11- 7-28  180.00000000  11- 7-29  135.00000000

 12- 4-14   90.00000000  12- 4-16   90.00000000  12- 6-14   90.00000000  12- 6-33   45.00000000

 12- 6-34   90.00000000  12- 6-35  135.00000000  12- 8-16   90.00000000  12- 8-29  135.00000000

 12- 8-30  180.00000000  12- 8-31  135.00000000  12- 8-32   90.00000000  12- 8-33   45.00000000

 12-33-32   90.00000000  12-33-34   90.00000000  13- 1-17   90.00000000  13- 1-18   45.00000000

 13- 1-21  135.00000000  13- 1-22  180.00000000  13- 1-23  135.00000000  13- 3-15  179.99999879

 13- 3-18   45.00000000  13- 3-19   90.00000000  13- 3-20  135.00000000  13- 5-14  180.00000000

 13- 5-37  101.25831025  13- 5-38  127.40325028  13- 5-39   96.13669421  13-18-17   90.00000000

 13-18-19   90.00000000  14- 2-23  135.00000000  14- 2-24  180.00000000  14- 2-25  135.00000000

 14- 4-16  179.99999879  14- 5-37   78.74168975  14- 5-38   52.59674972  14- 5-39   83.86330579

 14- 6-33  135.00000000  14- 6-34  180.00000000  14- 6-35  135.00000000  15- 3-18  135.00000000

 15- 3-19   90.00000000  15- 3-20   45.00000000  15- 7-16  180.00000000  15- 7-27   45.00000000

 15- 7-28   90.00000000  15- 7-29  135.00000000  15-20-19   90.00000000  15-20-26   90.00000000

 15-20-27   45.00000000  15-27-20   45.00000000  15-27-26   90.00000000  15-27-28   90.00000000

 16- 7-27  135.00000000  16- 7-28   90.00000000  16- 7-29   45.00000000  16- 8-29   45.00000000

 16- 8-30   90.00000000  16- 8-31  135.00000000  16- 8-32  180.00000000  16- 8-33  135.00000000

 16-29-28   90.00000000  16-29-30   90.00000000  17- 1-18   45.00000000  17- 1-21   45.00000000

 17- 1-22   90.00000000  17- 1-23  135.00000000  17-18-19  180.00000000  17-21-22   90.00000000

 18- 1-21   90.00000000  18- 1-22  135.00000000  18- 1-23  180.00000000  18- 3-19   45.00000000

 18- 3-20   90.00000000  18-17-21  180.00000000  18-19-20  179.99999879  19- 3-20   45.00000000

 19-20-26  180.00000000  19-20-27  135.00000000  20-15-27   90.00000000  20-26-27   90.00000000

 20-27-26   45.00000000  20-27-28  135.00000000  21- 1-22   45.00000000  21- 1-23   90.00000000

 21-22-23  180.00000000  22- 1-23   45.00000000  22-23-24  180.00000000  23- 2-24   45.00000000

 23- 2-25   90.00000000  23-24-25  179.99999879  24- 2-25   45.00000000  24-25-35  135.00000000

 24-25-36  180.00000000  25-10-35   90.00000000  25-35-34  135.00000000  25-35-36   45.00000000

 25-36-35   90.00000000  26-20-27   45.00000000  26-27-28  180.00000000  27- 7-28   45.00000000

 27- 7-29   90.00000000  27-28-29  180.00000000  28- 7-29   45.00000000  28-29-30  179.99999879

 29- 8-30   45.00000000  29- 8-31   90.00000000  29- 8-32  135.00000000  29- 8-33  180.00000000

 29-30-31  180.00000000  30- 8-31   45.00000000  30- 8-32   90.00000000  30- 8-33  135.00000000

 30-31-32   90.00000000  31- 8-32   45.00000000  31- 8-33   90.00000000  31-32-33  180.00000000

 32- 8-33   45.00000000  32-33-34  179.99999879  33- 6-34   45.00000000  33- 6-35   90.00000000

 33-34-35  180.00000000  34- 6-35   45.00000000  34-35-36  180.00000000  35-25-36   45.00000000

 37- 5-38   26.36081933  37- 5-39   26.36081933  38- 5-39   41.45467346  38-37-39  103.22876906

 NUCLEAR CHARGE:                   10
 NUMBER OF PRIMITIVE AOS:        1929
 NUMBER OF SYMMETRY AOS:         1791
 NUMBER OF CONTRACTIONS:         1129   (1129A   )
 NUMBER OF CORE ORBITALS:           1   (   1A   )
 NUMBER OF VALENCE ORBITALS:        6   (   6A   )

 MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS


 NUCLEAR REPULSION ENERGY    8.89931242

 Basis set:  JKFIT                   
 Basis size: 2964
 Attributes:
 Sphericals:   T
 Basis set:  MP2FIT                  
 Basis size: 3060
 Attributes:
 Sphericals:   T
 Basis set:  DFLHF                   
 Basis size: 2964
 Attributes:
 Sphericals:   T

 Eigenvalues of metric

         1 0.292E-06 0.415E-06 0.641E-06 0.671E-06 0.928E-06 0.132E-05 0.135E-05 0.188E-05


 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18       49.91       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   

              2       4       82.83       700     1000     2100     2101   
                                         GEOM     BASIS     RHF      RHF  

 PROGRAMS   *        TOTAL       INT      SAPT        HF       INT        HF       INT
 CPU TIMES  *      6605.30      9.09      4.17   3234.35      9.30   3338.88      9.17
 REAL TIME  *      6747.11 SEC
 DISK USED  *         6.53 GB      
 SF USED    *        87.29 MB      
 GA USED    *         0.06 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

1PROGRAM * RHF-SCF (CLOSED SHELL)       Authors: W. Meyer, H.-J. Werner


 NUMBER OF ELECTRONS:       5+    5-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.00E-07 (Energy)
 INTEGRAL THRESHOLDS:       1.00E-13 (Initial)    1.00E-13 (Final)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN) 



 Orbital guess generated from atomic densities. Full valence occupancy:    7
 
 
 Coulomb and exchange fitting
 Thresholds for fitting:       THRAO_COUL= 1.0D-14    THRAO_EXCH= 1.0D-14    THRMO= 1.0D-13    THRPROD= 1.0D-13    THRASM= 1.0D-13
                               THR2HLF=    1.0D-13

 Molecular orbital dump at record        2102.2

 ITERATION   DDIFF            GRAD            ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS   CPU(IT)  CPU(TOT)
    1      0.000D+00      0.000D+00       -76.00620386     77.126253    0.70163    0.70163   -0.64479    0     59.1     75.1   diag  
    2      0.000D+00      0.524D-03       -76.03273279     73.540560    0.40334    0.40334   -0.37089    1     63.3    138.4   diag  
    3      0.162D-02      0.328D-03       -76.04386019     75.122612    0.47801    0.47801   -0.43947    2     55.5    193.9   diag  
    4      0.904D-03      0.308D-04       -76.04405077     75.022442    0.47438    0.47438   -0.43616    3     55.6    249.5   diag  
    5      0.167D-03      0.867D-05       -76.04407038     75.038351    0.47349    0.47349   -0.43534    4     56.0    305.5   diag  
    6      0.462D-04      0.161D-05       -76.04407152     75.038047    0.47334    0.47334   -0.43521    5     55.8    361.3   diag  
    7      0.995D-05      0.316D-06       -76.04407157     75.037985    0.47326    0.47326   -0.43514    6     55.9    417.2   diag  
    8      0.346D-05      0.282D-06       -76.04407157     75.037965    0.47325    0.47325   -0.43512    0     64.5    481.7   orth  

 Final occupancy:   5

 !RHF STATE 1.1 Energy                -76.044071568978
 Nuclear energy                         8.89931242
 One-electron energy                 -122.46236662
 Two-electron energy                   37.51898263
 Virial quotient                       -1.00322676
 !RHF STATE 1.1 Dipole moment           0.47325204     0.47325204    -0.43512447
 Dipole moment /Debye                   1.20280792     1.20280792    -1.10590365

 Orbital energies:

         1.1          2.1          3.1          4.1          5.1          6.1          7.1
    -20.584934    -1.340979    -0.698575    -0.580867    -0.506846     0.004234     0.009047


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18       49.91       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   

              2       5      133.92       700     1000     2100     2101     2102   
                                         GEOM     BASIS     RHF      RHF      RHF  

 PROGRAMS   *        TOTAL        HF       INT      SAPT        HF       INT        HF       INT
 CPU TIMES  *      7089.90    484.60      9.09      4.17   3234.35      9.30   3338.88      9.17
 REAL TIME  *      7238.83 SEC
 DISK USED  *         6.53 GB      
 SF USED    *        87.29 MB      
 GA USED    *         0.06 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING EMB            =       -76.04407157  AU                              

 Basis set:  JKFIT                   
 Basis size: 2964
 Attributes:
 Sphericals:   T
 Basis set:  MP2FIT                  
 Basis size: 3060
 Attributes:
 Sphericals:   T
 Basis set:  DFLHF                   
 Basis size: 2964
 Attributes:
 Sphericals:   T
 PROGRAM * SAPT 
 Fix monomer properties

 Geometry for monomer B:
    3
 O    8.00      4.78732447      4.78732447     19.22701852
 H    1.00      6.51188287      4.43940888     18.59445160
 H    1.00      4.43940888      6.51188287     18.59445160
 Nuclear attraction integrals written to record:     1002.3
 Occupied orbitals of monomer B:     5


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18       49.91       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   

              2       5      133.92       700     1000     2100     2101     2102   
                                         GEOM     BASIS     RHF      RHF      RHF  

 PROGRAMS   *        TOTAL      SAPT        HF       INT      SAPT        HF       INT        HF       INT
 CPU TIMES  *      7094.06      4.15    484.60      9.09      4.17   3234.35      9.30   3338.88      9.17
 REAL TIME  *      7243.11 SEC
 DISK USED  *         6.53 GB      
 SF USED    *        87.29 MB      
 GA USED    *         0.06 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

 Basis set:  JKFIT                   
 Basis size: 2964
 Attributes:
 Sphericals:   T
 Basis set:  MP2FIT                  
 Basis size: 3060
 Attributes:
 Sphericals:   T
 Basis set:  DFLHF                   
 Basis size: 2964
 Attributes:
 Sphericals:   T

 PROGRAM * SAPT      Authors: A. Hesselmann, G. Jansen, 2003

 (Calculation of intermolecular interaction energy contributions
  for single-determinant wave-functions)

 Monomer A wave function in record             2101.2
 Monomer A electrostatic potential in record   1001.3
 Monomer B wave function in record             2102.2
 Monomer B electrostatic potential in record   1002.3
 Overlap matrix in record                      1000.3

 Factor for nonlocal exchange:                  1.000000
 Factor for VWN correlation in ALDA  kernel:    1.000000
 Print factor:   0
 Density fitting level:   3
 Level of calculation:    2

 CPKS solver:    1
 CPKS convergence threshold:   0.10000000E-05
 CPKS maximumb number of iterations:     50

 Occupied space for monomer A:  180
 Virtual  space for monomer A:  949

 Occupied space for monomer B:    5
 Virtual  space for monomer B: 1124

 Transform atomic integrals
 ==========================
 J/K matrices for monomer A
 NTB,NT=                  1129                  1129
 J/K matrices for monomer B
 NTB,NT=                  1129                  1129
 W matrix for monomer A
 W matrix for monomer B

 CPU time for integrals:    1636.78 sec


 Response calculations
 ---------------------
 Calculate response for monomer A
 NTB,NT=                  1129                  1129
 ITER    DIFF       Induction     Time
   1    0.094832   -0.022388      0.62
   2    0.036635   -0.028316    856.41
   3    0.018415   -0.030536    518.06
   4    0.007555   -0.031173    362.33
   5    0.004550   -0.031425    309.55
   6    0.001258   -0.031459    312.94
   7    0.000330   -0.031462    281.92
   8    0.000112   -0.031463    280.11
   9    0.000061   -0.031465    271.51
  10    0.000047   -0.031463    264.53
  11    0.000020   -0.031463    261.33
  12    0.000027   -0.031461    267.23
  13    0.000013   -0.031461    255.76
  14    0.000015   -0.031461    258.43
  15    0.000011   -0.031461    269.01
  16    0.000009   -0.031461    265.48
  17    0.000006   -0.031461    260.20
  18    0.000006   -0.031461    269.84
  19    0.000006   -0.031461    259.59
  20    0.000021   -0.031461    263.37
  21    0.000006   -0.031461    262.36
  22    0.000005   -0.031461    266.28
  23    0.000005   -0.031461    263.99
  24    0.000006   -0.031461    277.54
  25    0.000005   -0.031461    270.31
  26    0.000005   -0.031461    271.49
  27    0.000008   -0.031461    268.68
  28    0.000008   -0.031461    262.81
  29    0.000006   -0.031461    274.25
  30    0.000004   -0.031461    256.40
  31    0.000003   -0.031461    262.30
  32    0.000003   -0.031461    262.61
  33    0.000003   -0.031461    259.69
  34    0.000003   -0.031461    266.58
  35    0.000003   -0.031461    259.32
  36    0.000003   -0.031461    281.38
  37    0.000003   -0.031461    272.68
  38    0.000003   -0.031461    270.01
  39    0.000003   -0.031461    255.75
  40    0.000003   -0.031461    261.00
  41    0.000003   -0.031461    251.29
  42    0.000003   -0.031461    268.32
  43    0.000003   -0.031461    259.69
  44    0.000003   -0.031461    261.56
  45    0.000003   -0.031461    261.51
  46    0.000003   -0.031461    258.44
  47    0.000002   -0.031461    266.69
  48    0.000003   -0.031461    274.10
  49    0.000003   -0.031461    266.24
 No convergence reached in 'cpks'!
 Second order induction =      -0.03146125


 CPU time for CPKS(A):   14049.66 sec



 Calculate response for monomer B
 NTB,NT=                  1129                  1129
 ITER    DIFF       Induction     Time
   1    0.109454   -0.036423      0.60
   2    0.039275   -0.045674    244.66
   3    0.019526   -0.049073     59.91
   4    0.005514   -0.049635     60.46
   5    0.002322   -0.049771     60.34
   6    0.000798   -0.049779     60.10
   7    0.000220   -0.049780     60.42
   8    0.000062   -0.049780     60.77
   9    0.000013   -0.049780     60.70
  10    0.000004   -0.049781     60.26
  11    0.000001   -0.049781     58.94
  12    0.000001   -0.049781     58.98
  13    0.000000   -0.049781     59.04
 Second order induction =      -0.04978053


 CPU time for CPKS(B):     966.54 sec


 E1pol
 -----
 Internuclear repulsion =     401.82556286
 E1pol =                       -0.07979327

 CPU time for E1pol:            0.62 sec


 E1exch
 ------
 NTB,NT=                  1129                  1129
 E1exch =                       0.09380747

 CPU time for E1exch:        1679.40 sec

 NTB,NT=                  1129                  1129
 E1exch(S2) =                   0.09238065

 CPU time for E1exch(S2):     929.06 sec


 E2ind
 -----
 Induction B->A =              -0.03146125
 Induction A->B =              -0.04978053
 E2ind =                       -0.08124178

 CPU time for E2ind:            0.00 sec


 E2exch-ind
 ----------
 NTB,NT=                  1129                  1129
 E2exch-ind(A<-B) =             0.02493542
 NTB,NT=                  1129                  1129
 E2exch-ind(B<-A) =             0.03952009
 E2exch-ind =                   0.06445550

 CPU time for E2exch-ind:    2496.26 sec




 ===========
 IMW Results
 ===========
                           [mH]                                            [kcal/mol]      [kJ/mol]
 E1pol                 -79.79327065          ( -0.79793271E+02)            -50.0710       -209.4972
 E1exch                 93.80746621          (  0.93807466E+02)             58.8650        246.2915
 E1exch(S2)             92.38065246          (  0.92380652E+02)             57.9697        242.5454
 E2ind                 -81.24178275          ( -0.81241783E+02)            -50.9799       -213.3003
 E2ind-exch             64.45550399          (  0.64455504E+02)             40.4464        169.2279

 E1tot                  14.01419556          (  0.14014196E+02)              8.7940         36.7943
 E2tot                 -16.78627877          ( -0.16786279E+02)            -10.5335        -44.0724
 E1tot+E2tot            -2.77208321          ( -0.27720832E+01)             -1.7395         -7.2781


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20     5004.77       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700     2541     2542   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   

              2       5      133.92       700     1000     2100     2101     2102   
                                         GEOM     BASIS     RHF      RHF      RHF  

              4       8       62.59      2401     2501     2402     2502     2601     2602     3301     3302   
                                         J(A)     K(A)     J(B)     K(B)     W(A)     W(B)    CPC(A)   CPC(B)    

 PROGRAMS   *        TOTAL      SAPT      SAPT        HF       INT      SAPT        HF       INT        HF       INT
 CPU TIMES  *     28858.20  21762.47      4.15    484.60      9.09      4.17   3234.35      9.30   3338.88      9.17
 REAL TIME  *     69441.94 SEC
 DISK USED  *        30.76 GB      
 SF USED    *        14.65 GB      
 GA USED    *         0.06 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING EINT           =        -6.76805211  MH                              
 SETTING DHF            =        -2.50750885  KCAL/MOL                        

 Dummy atoms: O1  H1


 Recomputing one-electron integrals since nuclear charges changed

1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets)     Author: Roland Lindh, 1990

 Geometry written to block  1 of record 700


 Point group  C1  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  MG     12.00    0.000000000    0.000000000   15.335127556
   2  MG     12.00    7.993541536    0.000000000   15.335127556
   3  MG     12.00    0.000000000    7.993541536   15.335127556
   4  MG2    12.00    7.993541536    7.993541536   15.335127556
   5  MG2    12.00    3.996770768    3.996770768   15.335127556
   6  MG     12.00   11.990312304    3.996770768   15.335127556
   7  MG     12.00    3.996770768   11.990312304   15.335127556
   8  MG     12.00   11.990312304   11.990312304   15.335127556
   9  O       8.00    3.996770768    0.000000000   15.335127556
  10  O       8.00   11.990312304    0.000000000   15.335127556
  11  O2      8.00    3.996770768    7.993541536   15.335127556
  12  O       8.00   11.990312304    7.993541536   15.335127556
  13  O       8.00    0.000000000    3.996770768   15.335127556
  14  O2      8.00    7.993541536    3.996770768   15.335127556
  15  O       8.00    0.000000000   11.990312304   15.335127556
  16  O       8.00    7.993541536   11.990312304   15.335127556
  17  O       8.00   -3.996770768    0.000000000   15.335127556
  18  MG     12.00   -3.996770768    3.996770768   15.335127556
  19  O       8.00   -3.996770768    7.993541536   15.335127556
  20  MG     12.00   -3.996770768   11.990312304   15.335127556
  21  MG     12.00   -3.996770768   -3.996770768   15.335127556
  22  O       8.00    0.000000000   -3.996770768   15.335127556
  23  MG     12.00    3.996770768   -3.996770768   15.335127556
  24  O       8.00    7.993541536   -3.996770768   15.335127556
  25  MG     12.00   11.990312304   -3.996770768   15.335127556
  26  O       8.00   -3.996770768   15.987083072   15.335127556
  27  MG     12.00    0.000000000   15.987083072   15.335127556
  28  O       8.00    3.996770768   15.987083072   15.335127556
  29  MG     12.00    7.993541536   15.987083072   15.335127556
  30  O       8.00   11.990312304   15.987083072   15.335127556
  31  MG     12.00   15.987083072   15.987083072   15.335127556
  32  O       8.00   15.987083072   11.990312304   15.335127556
  33  MG     12.00   15.987083072    7.993541536   15.335127556
  34  O       8.00   15.987083072    3.996770768   15.335127556
  35  MG     12.00   15.987083072    0.000000000   15.335127556
  36  O       8.00   15.987083072   -3.996770768   15.335127556
  37  O1      0.00    4.787324467    4.787324467   19.227018524
  38  H1      0.00    6.511882865    4.439408879   18.594451599
  39  H1      0.00    4.439408879    6.511882865   18.594451599

 Bond lengths in Bohr (Angstrom)

  1- 5  5.652287426   1- 9  3.996770768   1-13  3.996770768   1-17  3.996770768   1-18  5.652287426
       (2.991061684)       (2.115000000)       (2.115000000)       (2.115000000)       (2.991061684)

  1-21  5.652287426   1-22  3.996770768   1-23  5.652287426   2- 5  5.652287426   2- 6  5.652287426
       (2.991061684)       (2.115000000)       (2.991061684)       (2.991061684)       (2.991061684)

  2- 9  3.996770768   2-10  3.996770768   2-14  3.996770768   2-23  5.652287426   2-24  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.991061684)       (2.115000000)

  2-25  5.652287426   3- 5  5.652287426   3- 7  5.652287426   3-11  3.996770768   3-13  3.996770768
       (2.991061684)       (2.991061684)       (2.991061684)       (2.115000000)       (2.115000000)

  3-15  3.996770768   3-18  5.652287426   3-19  3.996770768   3-20  5.652287426   4- 5  5.652287426
       (2.115000000)       (2.991061684)       (2.115000000)       (2.991061684)       (2.991061684)

  4- 6  5.652287426   4- 7  5.652287426   4- 8  5.652287426   4-11  3.996770768   4-12  3.996770768
       (2.991061684)       (2.991061684)       (2.991061684)       (2.115000000)       (2.115000000)

  4-14  3.996770768   4-16  3.996770768   5- 9  3.996770768   5-11  3.996770768   5-13  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)

  5-14  3.996770768   5-37  4.049291988   5-38  4.140641324   5-39  4.140641324   6-10  3.996770768
       (2.115000000)       (2.142793033)       (2.191133019)       (2.191133019)       (2.115000000)

  6-12  3.996770768   6-14  3.996770768   6-33  5.652287426   6-34  3.996770768   6-35  5.652287426
       (2.115000000)       (2.115000000)       (2.991061684)       (2.115000000)       (2.991061684)

  7-11  3.996770768   7-15  3.996770768   7-16  3.996770768   7-27  5.652287426   7-28  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.991061684)       (2.115000000)

  7-29  5.652287426   8-12  3.996770768   8-16  3.996770768   8-29  5.652287426   8-30  3.996770768
       (2.991061684)       (2.115000000)       (2.115000000)       (2.991061684)       (2.115000000)

  8-31  5.652287426   8-32  3.996770768   8-33  5.652287426   9-23  3.996770768  10-25  3.996770768
       (2.991061684)       (2.115000000)       (2.991061684)       (2.115000000)       (2.115000000)

 10-35  3.996770768  12-33  3.996770768  13-18  3.996770768  15-20  3.996770768  15-27  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)

 16-29  3.996770768  17-18  3.996770768  17-21  3.996770768  18-19  3.996770768  19-20  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)

 20-26  3.996770768  20-27  5.652287426  21-22  3.996770768  22-23  3.996770768  23-24  3.996770768
       (2.115000000)       (2.991061684)       (2.115000000)       (2.115000000)       (2.115000000)

 24-25  3.996770768  25-35  5.652287426  25-36  3.996770768  26-27  3.996770768  27-28  3.996770768
       (2.115000000)       (2.991061684)       (2.115000000)       (2.115000000)       (2.115000000)

 28-29  3.996770768  29-30  3.996770768  30-31  3.996770768  31-32  3.996770768  32-33  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)

 33-34  3.996770768  34-35  3.996770768  35-36  3.996770768  37-38  1.869568892  37-39  1.869568892
       (2.115000000)       (2.115000000)       (2.115000000)       (0.989333248)       (0.989333248)

 Bond angles

  1-5-2   90.00000000   1-5-3   90.00000000   1-5-4  180.00000000   1-5-9   45.00000000

  1- 5-11  135.00000000   1- 5-13   45.00000000   1- 5-14  135.00000000   1- 5-37  106.02761075

  1- 5-38  120.33810779   1- 5-39  120.33810779   1- 9- 2  180.00000000   1- 9- 5   90.00000000

  1- 9-23   90.00000000   1-13- 3  180.00000000   1-13- 5   90.00000000   1-13-18   90.00000000

  1-17-18   90.00000000   1-17-21   90.00000000   1-18- 3   90.00000000   1-18-13   45.00000000

  1-18-17   45.00000000   1-18-19  135.00000000   1-21-17   45.00000000   1-21-22   45.00000000

  1-22-21   90.00000000   1-22-23   90.00000000   1-23- 2   90.00000000   1-23- 9   45.00000000

  1-23-22   45.00000000   1-23-24  135.00000000   2- 5- 3  180.00000000   2- 5- 4   90.00000000

  2- 5- 9   45.00000000   2- 5-11  135.00000000   2- 5-13  135.00000000   2- 5-14   45.00000000

  2- 5-37   90.00000000   2- 5-38   69.27266327   2- 5-39  110.72733673   2- 6- 4   90.00000000

  2- 6-10   45.00000000   2- 6-12  135.00000000   2- 6-14   45.00000000   2- 6-33  180.00000000

  2- 6-34  135.00000000   2- 6-35   90.00000000   2- 9- 5   90.00000000   2- 9-23   90.00000000

  2-10- 6   90.00000000   2-10-25   90.00000000   2-10-35  180.00000000   2-14- 4  180.00000000

  2-14- 5   90.00000000   2-14- 6   90.00000000   2-23- 9   45.00000000   2-23-22  135.00000000

  2-23-24   45.00000000   2-24-23   90.00000000   2-24-25   90.00000000   2-25-10   45.00000000

  2-25-24   45.00000000   2-25-35   90.00000000   2-25-36  135.00000000   3- 5- 4   90.00000000

  3- 5- 9  135.00000000   3- 5-11   45.00000000   3- 5-13   45.00000000   3- 5-14  135.00000000

  3- 5-37   90.00000000   3- 5-38  110.72733673   3- 5-39   69.27266327   3- 7- 4   90.00000000

  3- 7-11   45.00000000   3- 7-15   45.00000000   3- 7-16  135.00000000   3- 7-27   90.00000000

  3- 7-28  135.00000000   3- 7-29  180.00000000   3-11- 4  180.00000000   3-11- 5   90.00000000

  3-11- 7   90.00000000   3-13- 5   90.00000000   3-13-18   90.00000000   3-15- 7   90.00000000

  3-15-20   90.00000000   3-15-27  180.00000000   3-18-13   45.00000000   3-18-17  135.00000000

  3-18-19   45.00000000   3-19-18   90.00000000   3-19-20   90.00000000   3-20-15   45.00000000

  3-20-19   45.00000000   3-20-26  135.00000000   3-20-27   90.00000000   4- 5- 9  135.00000000

  4- 5-11   45.00000000   4- 5-13  135.00000000   4- 5-14   45.00000000   4- 5-37   73.97238925

  4- 5-38   59.66189221   4- 5-39   59.66189221   4- 6-10  135.00000000   4- 6-12   45.00000000

  4- 6-14   45.00000000   4- 6-33   90.00000000   4- 6-34  135.00000000   4- 6-35  180.00000000

  4- 7-11   45.00000000   4- 7-15  135.00000000   4- 7-16   45.00000000   4- 7-27  180.00000000

  4- 7-28  135.00000000   4- 7-29   90.00000000   4- 8-12   45.00000000   4- 8-16   45.00000000

  4- 8-29   90.00000000   4- 8-30  135.00000000   4- 8-31  180.00000000   4- 8-32  135.00000000

  4- 8-33   90.00000000   4-11- 5   90.00000000   4-11- 7   90.00000000   4-12- 6   90.00000000

  4-12- 8   90.00000000   4-12-33  180.00000000   4-14- 5   90.00000000   4-14- 6   90.00000000

  4-16- 7   90.00000000   4-16- 8   90.00000000   4-16-29  180.00000000   5- 1- 9   45.00000000

  5- 1-13   45.00000000   5- 1-17  135.00000000   5- 1-18   90.00000000   5- 1-21  180.00000000

  5- 1-22  135.00000000   5- 1-23   90.00000000   5- 2- 6   90.00000000   5- 2- 9   45.00000000

  5- 2-10  135.00000000   5- 2-14   45.00000000   5- 2-23   90.00000000   5- 2-24  135.00000000

  5- 2-25  180.00000000   5- 3- 7   90.00000000   5- 3-11   45.00000000   5- 3-13   45.00000000

  5- 3-15  135.00000000   5- 3-18   90.00000000   5- 3-19  135.00000000   5- 3-20  180.00000000

  5- 4- 6   90.00000000   5- 4- 7   90.00000000   5- 4- 8  179.99999915   5- 4-11   45.00000000

  5- 4-12  135.00000000   5- 4-14   45.00000000   5- 4-16  135.00000000   5- 9-23  180.00000000

  5-11- 7  179.99999879   5-13-18  180.00000000   5-14- 6  179.99999879   5-37-38   79.54641031

  5-37-39   79.54641031   5-38-37   74.09277036   5-39-37   74.09277036   6- 2- 9  135.00000000

  6- 2-10   45.00000000   6- 2-14   45.00000000   6- 2-23  180.00000000   6- 2-24  135.00000000

  6- 2-25   90.00000000   6- 4- 7  180.00000000   6- 4- 8   90.00000000   6- 4-11  135.00000000

  6- 4-12   45.00000000   6- 4-14   45.00000000   6- 4-16  135.00000000   6-10-25  180.00000000

  6-10-35   90.00000000   6-12- 8  179.99999879   6-12-33   90.00000000   6-33- 8   90.00000000

  6-33-12   45.00000000   6-33-32  135.00000000   6-33-34   45.00000000   6-34-33   90.00000000

  6-34-35   90.00000000   6-35-10   45.00000000   6-35-25   90.00000000   6-35-34   45.00000000

  6-35-36  135.00000000   7- 3-11   45.00000000   7- 3-13  135.00000000   7- 3-15   45.00000000

  7- 3-18  180.00000000   7- 3-19  135.00000000   7- 3-20   90.00000000   7- 4- 8   90.00000000

  7- 4-11   45.00000000   7- 4-12  135.00000000   7- 4-14  135.00000000   7- 4-16   45.00000000

  7-15-20  180.00000000   7-15-27   90.00000000   7-16- 8  179.99999879   7-16-29   90.00000000

  7-27-15   45.00000000   7-27-20   90.00000000   7-27-26  135.00000000   7-27-28   45.00000000

  7-28-27   90.00000000   7-28-29   90.00000000   7-29- 8   90.00000000   7-29-16   45.00000000

  7-29-28   45.00000000   7-29-30  135.00000000   8- 4-11  135.00000000   8- 4-12   45.00000000

  8- 4-14  135.00000000   8- 4-16   45.00000000   8-12-33   90.00000000   8-16-29   90.00000000

  8-29-16   45.00000000   8-29-28  135.00000000   8-29-30   45.00000000   8-30-29   90.00000000

  8-30-31   90.00000000   8-31-30   45.00000000   8-31-32   45.00000000   8-32-31   90.00000000

  8-32-33   90.00000000   8-33-12   45.00000000   8-33-32   45.00000000   8-33-34  135.00000000

  9- 1-13   90.00000000   9- 1-17  180.00000000   9- 1-18  135.00000000   9- 1-21  135.00000000

  9- 1-22   90.00000000   9- 1-23   45.00000000   9- 2-10  179.99999879   9- 2-14   90.00000000

  9- 2-23   45.00000000   9- 2-24   90.00000000   9- 2-25  135.00000000   9- 5-11  180.00000000

  9- 5-13   90.00000000   9- 5-14   90.00000000   9- 5-37  101.25831025   9- 5-38   96.13669421

  9- 5-39  127.40325028   9-23-22   90.00000000   9-23-24   90.00000000  10- 2-14   90.00000000

 10- 2-23  135.00000000  10- 2-24   90.00000000  10- 2-25   45.00000000  10- 6-12  180.00000000

 10- 6-14   90.00000000  10- 6-33  135.00000000  10- 6-34   90.00000000  10- 6-35   45.00000000

 10-25-24   90.00000000  10-25-35   45.00000000  10-25-36   90.00000000  10-35-25   45.00000000

 10-35-34   90.00000000  10-35-36   90.00000000  11- 3-13   90.00000000  11- 3-15   90.00000000

 11- 3-18  135.00000000  11- 3-19  180.00000000  11- 3-20  135.00000000  11- 4-12  179.99999879

 11- 4-14   90.00000000  11- 4-16   90.00000000  11- 5-13   90.00000000  11- 5-14   90.00000000

 11- 5-37   78.74168975  11- 5-38   83.86330579  11- 5-39   52.59674972  11- 7-15   90.00000000

 11- 7-16   90.00000000  11- 7-27  135.00000000  11- 7-28  180.00000000  11- 7-29  135.00000000

 12- 4-14   90.00000000  12- 4-16   90.00000000  12- 6-14   90.00000000  12- 6-33   45.00000000

 12- 6-34   90.00000000  12- 6-35  135.00000000  12- 8-16   90.00000000  12- 8-29  135.00000000

 12- 8-30  180.00000000  12- 8-31  135.00000000  12- 8-32   90.00000000  12- 8-33   45.00000000

 12-33-32   90.00000000  12-33-34   90.00000000  13- 1-17   90.00000000  13- 1-18   45.00000000

 13- 1-21  135.00000000  13- 1-22  180.00000000  13- 1-23  135.00000000  13- 3-15  179.99999879

 13- 3-18   45.00000000  13- 3-19   90.00000000  13- 3-20  135.00000000  13- 5-14  180.00000000

 13- 5-37  101.25831025  13- 5-38  127.40325028  13- 5-39   96.13669421  13-18-17   90.00000000

 13-18-19   90.00000000  14- 2-23  135.00000000  14- 2-24  180.00000000  14- 2-25  135.00000000

 14- 4-16  179.99999879  14- 5-37   78.74168975  14- 5-38   52.59674972  14- 5-39   83.86330579

 14- 6-33  135.00000000  14- 6-34  180.00000000  14- 6-35  135.00000000  15- 3-18  135.00000000

 15- 3-19   90.00000000  15- 3-20   45.00000000  15- 7-16  180.00000000  15- 7-27   45.00000000

 15- 7-28   90.00000000  15- 7-29  135.00000000  15-20-19   90.00000000  15-20-26   90.00000000

 15-20-27   45.00000000  15-27-20   45.00000000  15-27-26   90.00000000  15-27-28   90.00000000

 16- 7-27  135.00000000  16- 7-28   90.00000000  16- 7-29   45.00000000  16- 8-29   45.00000000

 16- 8-30   90.00000000  16- 8-31  135.00000000  16- 8-32  180.00000000  16- 8-33  135.00000000

 16-29-28   90.00000000  16-29-30   90.00000000  17- 1-18   45.00000000  17- 1-21   45.00000000

 17- 1-22   90.00000000  17- 1-23  135.00000000  17-18-19  180.00000000  17-21-22   90.00000000

 18- 1-21   90.00000000  18- 1-22  135.00000000  18- 1-23  180.00000000  18- 3-19   45.00000000

 18- 3-20   90.00000000  18-17-21  180.00000000  18-19-20  179.99999879  19- 3-20   45.00000000

 19-20-26  180.00000000  19-20-27  135.00000000  20-15-27   90.00000000  20-26-27   90.00000000

 20-27-26   45.00000000  20-27-28  135.00000000  21- 1-22   45.00000000  21- 1-23   90.00000000

 21-22-23  180.00000000  22- 1-23   45.00000000  22-23-24  180.00000000  23- 2-24   45.00000000

 23- 2-25   90.00000000  23-24-25  179.99999879  24- 2-25   45.00000000  24-25-35  135.00000000

 24-25-36  180.00000000  25-10-35   90.00000000  25-35-34  135.00000000  25-35-36   45.00000000

 25-36-35   90.00000000  26-20-27   45.00000000  26-27-28  180.00000000  27- 7-28   45.00000000

 27- 7-29   90.00000000  27-28-29  180.00000000  28- 7-29   45.00000000  28-29-30  179.99999879

 29- 8-30   45.00000000  29- 8-31   90.00000000  29- 8-32  135.00000000  29- 8-33  180.00000000

 29-30-31  180.00000000  30- 8-31   45.00000000  30- 8-32   90.00000000  30- 8-33  135.00000000

 30-31-32   90.00000000  31- 8-32   45.00000000  31- 8-33   90.00000000  31-32-33  180.00000000

 32- 8-33   45.00000000  32-33-34  179.99999879  33- 6-34   45.00000000  33- 6-35   90.00000000

 33-34-35  180.00000000  34- 6-35   45.00000000  34-35-36  180.00000000  35-25-36   45.00000000

 37- 5-38   26.36081933  37- 5-39   26.36081933  38- 5-39   41.45467346  38-37-39  103.22876906

 NUCLEAR CHARGE:                  360
 NUMBER OF PRIMITIVE AOS:        1929
 NUMBER OF SYMMETRY AOS:         1791
 NUMBER OF CONTRACTIONS:         1129   (1129A   )
 NUMBER OF CORE ORBITALS:         108   ( 108A   )
 NUMBER OF VALENCE ORBITALS:      144   ( 144A   )

 MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS


 NUCLEAR REPULSION ENERGY 6400.92298204

 Basis set:  JKFIT                   
 Basis size: 2964
 Attributes:
 Sphericals:   T
 Basis set:  MP2FIT                  
 Basis size: 3060
 Attributes:
 Sphericals:   T
 Basis set:  DFLHF                   
 Basis size: 2964
 Attributes:
 Sphericals:   T

 Eigenvalues of metric

         1 0.292E-06 0.415E-06 0.641E-06 0.671E-06 0.928E-06 0.132E-05 0.135E-05 0.188E-05


 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      21     5004.99       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700     2541     2542   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   
                                         1003   
                                         BASIS   

              2       6      154.55       700     1000     2100     2101     2102     1003   
                                         GEOM     BASIS     RHF      RHF      RHF     BASIS   

 PROGRAMS   *        TOTAL       INT      SAPT      SAPT        HF       INT      SAPT        HF       INT        HF       INT
 CPU TIMES  *     28867.01      8.76  21762.47      4.15    484.60      9.09      4.17   3234.35      9.30   3338.88      9.17
 REAL TIME  *     69453.73 SEC
 DISK USED  *        30.76 GB      
 SF USED    *        14.65 GB      
 GA USED    *         0.06 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

 Functional: LHF(Local Hartree-Fock exchange functional)                       Gradient terms: 0
 Functional: PBEX(Automatically generated PBEX)                                Gradient terms: 1
 Functional: PBEC(Automatically generated PBEC)                                Gradient terms: 1

 asymptotic correction (GRAC) activated
 bulk shift:           0.101232
 alpha grac value:     0.500000
 beta grac value:     40.000000
 lb94 parameter:       0.050000
 Use grid at  1800.2
 

 Exact exchange will be calculated, factor:  0.2500

 Functional: PBEX                      Factor:  0.7500
 Functional: PBEC                      Factor:  1.0000
 Functional: LHF                       Factor:  0.2500
 
 Generated new metagrid on record  1800.2 with target accuracy 1.0D-06 and 356038 points in CPU time    1.1
 Computed new grid on record 1800.1 in CPU time    2.0
  916384 words reserved for DFT integration

 PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham)     Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993

 NUMBER OF ELECTRONS:     180+  180-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    7.20E-06 (Energy)
 INTEGRAL THRESHOLDS:       1.00E-13 (Initial)    1.00E-13 (Final)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN) 



 Use fine grid record 1800.2 for energy threshold 1.0D-06
 Orbital guess generated from atomic densities. Full valence occupancy:  198
 
 
 Coulomb and exchange fitting
 Thresholds for fitting:       THRAO_COUL= 1.0D-14    THRAO_EXCH= 1.0D-14    THRMO= 1.0D-13    THRPROD= 1.0D-13    THRASM= 1.0D-13
                               THR2HLF=    1.0D-13

 Molecular orbital dump at record        2104.2

 ITERATION   DDIFF            GRAD            ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS   CPU(IT)  CPU(TOT)
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.495979
 Degeneracy      =    2
  sym orb
   1 179 179
   1 180 180
 HF exchange energy =       -444.67478464
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   464.83

 Slater exchange energy =   -444.67611625
 Slater Test =                 0.00133161
 Time for Elec. Potential:     11.73
 Time for Linear Algebra:     702.84
 Total Time in Slater C:       2571.56
 Total Time in Response  :     45.30
    1      0.000D+00      0.000D+00     -4951.65096487  17550.893470    0.00002    0.00002   -0.00136    0   4299.9   4460.0   diag  

 NO CONVERGENCE in PIPEKS AFTER MAX ITERATIONS. LARGEST ROTATION ANGLE=  0.00000607
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.093532
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -412.77548274
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   478.48

 Slater exchange energy =   -412.77654552
 Slater Test =                 0.00106278
 Time for Elec. Potential:     11.95
 Time for Linear Algebra:     712.67
 Total Time in Slater C:       2596.82
 Total Time in Response  :     47.36
    2      0.000D+00      0.431D-02     -4897.43995776  16639.208629    0.08646    0.08646    0.00794    1   4403.6   8863.5   diag  

 NO CONVERGENCE in PIPEKS AFTER MAX ITERATIONS. LARGEST ROTATION ANGLE=  0.00014774
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.261591
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -433.75108331
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   474.40

 Slater exchange energy =   -433.75215526
 Slater Test =                 0.00107194
 Time for Elec. Potential:     11.67
 Time for Linear Algebra:     706.77
 Total Time in Slater C:       2586.78
 Total Time in Response  :     47.55
    3      0.810D+00      0.146D-01     -4933.25037404  17421.110931   -0.00419   -0.00419   -0.02185    2   4397.7  13261.3   diag  

 NO CONVERGENCE in PIPEKS AFTER MAX ITERATIONS. LARGEST ROTATION ANGLE=  0.00000051
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.323481
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -437.94007228
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   473.51

 Slater exchange energy =   -437.94143350
 Slater Test =                 0.00136122
 Time for Elec. Potential:     11.88
 Time for Linear Algebra:     705.79
 Total Time in Slater C:       2585.53
 Total Time in Response  :     47.80
    4      0.528D+00      0.707D-02     -4953.51157638  17443.497136   -0.00058   -0.00058    0.00436    3   4373.1  17634.3   diag  

 NO CONVERGENCE in PIPEKS AFTER MAX ITERATIONS. LARGEST ROTATION ANGLE=  0.00000000
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.217716
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -435.54957861
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   471.54

 Slater exchange energy =   -435.55088131
 Slater Test =                 0.00130270
 Time for Elec. Potential:     12.10
 Time for Linear Algebra:     713.94
 Total Time in Slater C:       2601.69
 Total Time in Response  :     47.87
    5      0.324D+00      0.230D-02     -4943.96454471  17422.252068   -0.00303   -0.00303    0.00248    4   4416.2  22050.5   diag  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.297711
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -438.24374395
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   475.50

 Slater exchange energy =   -438.24508725
 Slater Test =                 0.00134330
 Time for Elec. Potential:     11.92
 Time for Linear Algebra:     714.00
 Total Time in Slater C:       2601.30
 Total Time in Response  :     47.70
    6      0.147D+00      0.469D-02     -4953.81709903  17425.930267    0.00078    0.00078    0.00159    5   4396.5  26447.0   diag  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.308021
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -437.31810778
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   476.88

 Slater exchange energy =   -437.31945003
 Slater Test =                 0.00134225
 Time for Elec. Potential:     12.00
 Time for Linear Algebra:     713.17
 Total Time in Slater C:       2596.99
 Total Time in Response  :     47.68
    7      0.127D+00      0.180D-02     -4954.21038244  17416.096307    0.00055    0.00055    0.00098    6   4353.9  30800.9   diag  

 NO CONVERGENCE in PIPEKS AFTER MAX ITERATIONS. LARGEST ROTATION ANGLE=  0.00001383
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.272900
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -435.74997362
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   471.79

 Slater exchange energy =   -435.75121735
 Slater Test =                 0.00124373
 Time for Elec. Potential:     11.87
 Time for Linear Algebra:     712.81
 Total Time in Slater C:       2597.10
 Total Time in Response  :     47.74
    8      0.320D-01      0.794D-03     -4952.08312488  17381.335110    0.00061    0.00061    0.00114    7   4457.6  35258.5   diag  

 NO CONVERGENCE in PIPEKS AFTER MAX ITERATIONS. LARGEST ROTATION ANGLE=  0.00000352
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.295393
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -436.96516475
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   474.76

 Slater exchange energy =   -436.96651171
 Slater Test =                 0.00134696
 Time for Elec. Potential:     12.00
 Time for Linear Algebra:     713.31
 Total Time in Slater C:       2599.53
 Total Time in Response  :     47.62
    9      0.298D-01      0.227D-02     -4954.26854665  17417.750187    0.00019    0.00019    0.00077    8   4376.6  39635.1   diag  

 NO CONVERGENCE in PIPEKS AFTER MAX ITERATIONS. LARGEST ROTATION ANGLE=  0.00000402
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.280478
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -435.92566189
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   476.44

 Slater exchange energy =   -435.92690693
 Slater Test =                 0.00124504
 Time for Elec. Potential:     11.97
 Time for Linear Algebra:     706.59
 Total Time in Slater C:       2586.70
 Total Time in Response  :     47.74
   10      0.265D-01      0.477D-03     -4952.12562107  17382.030346    0.00058    0.00058    0.00211    9   4378.9  44014.0   orth  

 NO CONVERGENCE in PIPEKS AFTER MAX ITERATIONS. LARGEST ROTATION ANGLE=  0.00000103
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.285926
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -436.92433596
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   475.88

 Slater exchange energy =   -436.92568327
 Slater Test =                 0.00134731
 Time for Elec. Potential:     11.83
 Time for Linear Algebra:     706.12
 Total Time in Slater C:       2585.57
 Total Time in Response  :     47.91
   11      0.307D-01      0.214D-02     -4954.29366746  17411.634307    0.00032    0.00032    0.00130    9   4387.5  48401.5   diag  

 NO CONVERGENCE in PIPEKS AFTER MAX ITERATIONS. LARGEST ROTATION ANGLE=  0.00000345
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.281584
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -436.03052851
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   479.30

 Slater exchange energy =   -436.03177397
 Slater Test =                 0.00124546
 Time for Elec. Potential:     11.75
 Time for Linear Algebra:     706.03
 Total Time in Slater C:       2585.05
 Total Time in Response  :     47.79
   12      0.285D-01      0.307D-03     -4952.12946983  17384.056442    0.00053    0.00054    0.00210    9   4430.3  52831.8   diag  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.281106
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -436.10594769
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   477.26

 Slater exchange energy =   -436.10719202
 Slater Test =                 0.00124432
 Time for Elec. Potential:     11.66
 Time for Linear Algebra:     706.61
 Total Time in Slater C:       2586.32
 Total Time in Response  :     47.86
   13      0.254D-01      0.214D-02     -4952.12851044  17385.435088    0.00036    0.00037    0.00199    9   4433.0  57264.8   diag  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.289222
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -436.08857043
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   478.45

 Slater exchange energy =   -436.08981563
 Slater Test =                 0.00124519
 Time for Elec. Potential:     11.94
 Time for Linear Algebra:     714.10
 Total Time in Slater C:       2600.83
 Total Time in Response  :     48.01
   14      0.436D-02      0.214D-02     -4952.14109453  17384.714883    0.00028    0.00027    0.00201    9   4371.1  61635.9   diag  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.278875
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -436.07493289
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   478.08

 Slater exchange energy =   -436.07617953
 Slater Test =                 0.00124664
 Time for Elec. Potential:     11.70
 Time for Linear Algebra:     706.82
 Total Time in Slater C:       2586.57
 Total Time in Response  :     47.89
   15      0.231D-02      0.213D-02     -4952.08974390  17385.135299    0.00005    0.00002    0.00205    9   4440.4  66076.3   diag  

 NO CONVERGENCE in PIPEKS AFTER MAX ITERATIONS. LARGEST ROTATION ANGLE=  0.00000132
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.306074
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -437.03339355
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   473.41

 Slater exchange energy =   -437.03474095
 Slater Test =                 0.00134739
 Time for Elec. Potential:     11.87
 Time for Linear Algebra:     706.65
 Total Time in Slater C:       2586.09
 Total Time in Response  :     47.74
   16      0.152D-02      0.217D-02     -4954.29034661  17416.184280    0.00030    0.00031    0.00129    9   4365.4  70441.7   diag  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.288531
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -437.08619695
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   478.11

 Slater exchange energy =   -437.08754379
 Slater Test =                 0.00134684
 Time for Elec. Potential:     11.90
 Time for Linear Algebra:     713.71
 Total Time in Slater C:       2599.99
 Total Time in Response  :     47.99
   17      0.234D-01      0.289D-03     -4954.29784649  17417.598925    0.00006    0.00016    0.00123    9   4364.3  74806.0   diag  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.287736
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -436.89529915
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   475.45

 Slater exchange energy =   -436.89664623
 Slater Test =                 0.00134708
 Time for Elec. Potential:     11.96
 Time for Linear Algebra:     713.60
 Total Time in Slater C:       2599.12
 Total Time in Response  :     47.94
   18      0.577D-02      0.229D-03     -4954.29715480  17412.724277   -0.00002    0.00113    0.00136    9   4443.5  79249.5   diag  

 NO CONVERGENCE in PIPEKS AFTER MAX ITERATIONS. LARGEST ROTATION ANGLE=  0.00000643
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.276126
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -436.01078586
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   472.56

 Slater exchange energy =   -436.01203130
 Slater Test =                 0.00124545
 Time for Elec. Potential:     11.92
 Time for Linear Algebra:     713.80
 Total Time in Slater C:       2600.94
 Total Time in Response  :     47.74
   19      0.378D-02      0.251D-03     -4952.05715784  17382.763871   -0.00991    0.01128    0.00251    9   4462.4  83711.9   diag  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.265262
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -435.92364456
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   472.91

 Slater exchange energy =   -435.92489558
 Slater Test =                 0.00125102
 Time for Elec. Potential:     11.93
 Time for Linear Algebra:     712.80
 Total Time in Slater C:       2595.62
 Total Time in Response  :     47.77
   20      0.292D-01      0.221D-02     -4951.92053866  17382.912767   -0.00755    0.00837    0.00211    9   4368.4  88080.3   orth  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.287324
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -436.05470727
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   479.31

 Slater exchange energy =   -436.05595597
 Slater Test =                 0.00124869
 Time for Elec. Potential:     11.85
 Time for Linear Algebra:     712.49
 Total Time in Slater C:       2595.52
 Total Time in Response  :     47.95
   21      0.356D-02      0.233D-02     -4952.07262618  17385.380076   -0.00542    0.00659    0.00203    9   4376.9  92457.1   diag  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.272102
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -435.97501841
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   470.80

 Slater exchange energy =   -435.97626591
 Slater Test =                 0.00124749
 Time for Elec. Potential:     12.00
 Time for Linear Algebra:     713.70
 Total Time in Slater C:       2600.03
 Total Time in Response  :     47.73
   22      0.709D-02      0.222D-02     -4952.03718966  17383.357072    0.01333   -0.01274    0.00211    9   4353.1  96810.2   diag  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.267626
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -436.06414058
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   475.78

 Slater exchange energy =   -436.06538779
 Slater Test =                 0.00124722
 Time for Elec. Potential:     11.85
 Time for Linear Algebra:     705.34
 Total Time in Slater C:       2584.39
 Total Time in Response  :     47.89
   23      0.439D-02      0.224D-02     -4952.00171364  17385.193847   -0.05045    0.05120    0.00221    9   4428.6 101238.8   diag  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.266096
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -435.99061276
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   475.09

 Slater exchange energy =   -435.99186312
 Slater Test =                 0.00125035
 Time for Elec. Potential:     11.68
 Time for Linear Algebra:     705.44
 Total Time in Slater C:       2584.46
 Total Time in Response  :     47.84
   24      0.314D-02      0.226D-02     -4951.96381147  17384.771544    0.04701   -0.04655    0.00223    9   4427.2 105666.0   diag  

 NO CONVERGENCE in PIPEKS AFTER MAX ITERATIONS. LARGEST ROTATION ANGLE=  0.00000519
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.278601
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -436.97223504
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   474.59

 Slater exchange energy =   -436.97358189
 Slater Test =                 0.00134685
 Time for Elec. Potential:     11.73
 Time for Linear Algebra:     705.39
 Total Time in Slater C:       2584.61
 Total Time in Response  :     47.96
   25      0.287D-02      0.230D-02     -4954.30393758  17415.436546    0.01813   -0.01743    0.00125    9   4387.7 110053.7   diag  

 NO CONVERGENCE in PIPEKS AFTER MAX ITERATIONS. LARGEST ROTATION ANGLE=  0.00014006
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.278302
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -435.92600141
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   472.21

 Slater exchange energy =   -435.92724711
 Slater Test =                 0.00124570
 Time for Elec. Potential:     11.67
 Time for Linear Algebra:     705.93
 Total Time in Slater C:       2584.20
 Total Time in Response  :     47.84
   26      0.262D-01      0.157D-03     -4952.09095345  17381.448667   -0.07601    0.07741    0.00231    9   4420.5 114474.2   diag  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.275776
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -435.95428003
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   471.19

 Slater exchange energy =   -435.95552430
 Slater Test =                 0.00124427
 Time for Elec. Potential:     11.75
 Time for Linear Algebra:     705.53
 Total Time in Slater C:       2582.76
 Total Time in Response  :     47.74
   27      0.265D-01      0.218D-02     -4952.09343643  17381.589215    0.14254   -0.14118    0.00222    9   4350.6 118824.9   diag  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.279877
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -436.03599460
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   471.74

 Slater exchange energy =   -436.03724091
 Slater Test =                 0.00124631
 Time for Elec. Potential:     12.07
 Time for Linear Algebra:     713.45
 Total Time in Slater C:       2598.82
 Total Time in Response  :     47.87
   28      0.196D-02      0.218D-02     -4952.09656255  17384.090115    0.04037   -0.03917    0.00211    9   4357.6 123182.5   diag  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.279775
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -436.00763613
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   473.00

 Slater exchange energy =   -436.00888165
 Slater Test =                 0.00124552
 Time for Elec. Potential:     12.02
 Time for Linear Algebra:     713.57
 Total Time in Slater C:       2599.65
 Total Time in Response  :     47.75
   29      0.215D-02      0.218D-02     -4952.12818536  17383.655356    0.02640   -0.02532    0.00198    9   4368.4 127550.9   diag  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.274167
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -435.97623059
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   469.09

 Slater exchange energy =   -435.97747528
 Slater Test =                 0.00124469
 Time for Elec. Potential:     11.86
 Time for Linear Algebra:     713.75
 Total Time in Slater C:       2599.77
 Total Time in Response  :     47.68
   30      0.159D-02      0.216D-02     -4952.13113827  17382.921057    0.01663   -0.01539    0.00212    9   4440.4 131991.3   orth  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.290337
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -435.95725090
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   478.87

 Slater exchange energy =   -435.95849811
 Slater Test =                 0.00124720
 Time for Elec. Potential:     12.01
 Time for Linear Algebra:     713.74
 Total Time in Slater C:       2599.25
 Total Time in Response  :     47.78
   31      0.142D-02      0.215D-02     -4952.11162383  17382.316885   -0.00136    0.00237    0.00211    9   4363.4 136354.7   diag  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.292965
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -435.98044716
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   479.57

 Slater exchange energy =   -435.98169520
 Slater Test =                 0.00124803
 Time for Elec. Potential:     11.98
 Time for Linear Algebra:     712.80
 Total Time in Slater C:       2597.13
 Total Time in Response  :     47.90
   32      0.337D-02      0.217D-02     -4952.10072551  17382.761533   -0.00021    0.00184    0.00212    9   4373.8 140728.5   diag  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.293848
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -435.90582701
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   475.82

 Slater exchange energy =   -435.90707784
 Slater Test =                 0.00125084
 Time for Elec. Potential:     12.04
 Time for Linear Algebra:     713.74
 Total Time in Slater C:       2599.90
 Total Time in Response  :     47.80
   33      0.991D-03      0.218D-02     -4952.07633121  17381.689346    0.06892   -0.06927    0.00206    9   4442.9 145171.4   diag  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.287472
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -435.97641582
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   480.99

 Slater exchange energy =   -435.97766399
 Slater Test =                 0.00124817
 Time for Elec. Potential:     11.73
 Time for Linear Algebra:     706.84
 Total Time in Slater C:       2586.58
 Total Time in Response  :     47.82
   34      0.207D-02      0.220D-02     -4952.06865893  17382.462787    0.04215   -0.04098    0.00220    9   4350.8 149522.2   diag  

 NO CONVERGENCE in PIPEKS AFTER MAX ITERATIONS. LARGEST ROTATION ANGLE=  0.00000092
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =     0.622049
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -428.24123694
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   471.43

 Slater exchange energy =   -428.09684363
 Slater Test =                -0.14439331
 Time for Elec. Potential:     11.90
 Time for Linear Algebra:     705.72
 Total Time in Slater C:       2586.03
 Total Time in Response  :     47.92
   35      0.251D-02      0.220D-02     -4905.17777278  16538.737837  -11.85360   -4.34315  -22.05003    9   4372.0 153894.2   diag  

 NO CONVERGENCE in PIPEKS AFTER MAX ITERATIONS. LARGEST ROTATION ANGLE=  0.00023317
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =     0.270510
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -437.50192325
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   472.53

 Slater exchange energy =   -437.50178634
 Slater Test =                -0.00013691
 Time for Elec. Potential:     11.81
 Time for Linear Algebra:     705.87
 Total Time in Slater C:       2585.61
 Total Time in Response  :     47.74
   36      0.743D+03      0.725D-02     -4948.91220267  17197.033539    3.58983  -18.37380  -12.03587    9   4390.4 158284.6   diag  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =     0.056159
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -438.25502843
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   473.62

 Slater exchange energy =   -438.28262935
 Slater Test =                 0.02760092
 Time for Elec. Potential:     11.99
 Time for Linear Algebra:     705.52
 Total Time in Slater C:       2585.47
 Total Time in Response  :     47.74
   37      0.464D+03      0.431D-02     -4951.00024755  17314.402045   -6.86184    0.64460  -12.53502    9   4383.9 162668.5   diag  

 NO CONVERGENCE in PIPEKS AFTER MAX ITERATIONS. LARGEST ROTATION ANGLE=  0.00000899
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.011854
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -436.82978208
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   472.67

 Slater exchange energy =   -436.86474833
 Slater Test =                 0.03496625
 Time for Elec. Potential:     11.86
 Time for Linear Algebra:     706.58
 Total Time in Slater C:       2587.25
 Total Time in Response  :     47.87
   38      0.398D+03      0.330D-02     -4948.67688642  17280.970803   35.67939   20.55623  -13.26291    9   4445.4 167113.9   diag  

 NO CONVERGENCE in PIPEKS AFTER MAX ITERATIONS. LARGEST ROTATION ANGLE=  0.00002297
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.028694
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -436.60252982
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   482.26

 Slater exchange energy =   -436.63803755
 Slater Test =                 0.03550773
 Time for Elec. Potential:     11.95
 Time for Linear Algebra:     706.26
 Total Time in Slater C:       2585.13
 Total Time in Response  :     47.62
   39      0.204D+02      0.360D-02     -4948.91400166  17277.728497  -29.16030  -42.49720  -13.16094    9   4457.8 171571.7   diag  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.376868
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -437.68269482
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   478.85

 Slater exchange energy =   -437.80289059
 Slater Test =                 0.12019577
 Time for Elec. Potential:     12.06
 Time for Linear Algebra:     705.73
 Total Time in Slater C:       2583.91
 Total Time in Response  :     47.71
   40      0.136D+01      0.364D-02     -4953.09561335  17334.773191    0.26777    7.29244  -20.93390    9   4362.1 175933.8   orth  


 ?APPARENTLY NO CONVERGENCE, EXIT AFTER THREE FURTHER ITERATIONS



 NO CONVERGENCE in PIPEKS AFTER MAX ITERATIONS. LARGEST ROTATION ANGLE=  0.00000001
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.382402
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -436.12340988
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   475.15

 Slater exchange energy =   -436.43347060
 Slater Test =                 0.31006072
 Time for Elec. Potential:     11.59
 Time for Linear Algebra:     706.00
 Total Time in Slater C:       2585.65
 Total Time in Response  :     47.77
   41      0.824D+02      0.249D-02     -4950.46066094  17272.453775   24.72190   39.10608    4.28424    9   4359.1 180292.8   diag  

 NO CONVERGENCE in PIPEKS AFTER MAX ITERATIONS. LARGEST ROTATION ANGLE=  0.01701073
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.369662
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -434.17534402
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   469.89

 Slater exchange energy =   -434.77918034
 Slater Test =                 0.60383632
 Time for Elec. Potential:     12.03
 Time for Linear Algebra:     712.64
 Total Time in Slater C:       2596.74
 Total Time in Response  :     47.71
   42      0.389D+02      0.338D-02     -4944.24194810  17119.597683  -63.62718  -53.74987   19.86974    9   4420.1 184712.9   orth  

 NO CONVERGENCE in PIPEKS AFTER MAX ITERATIONS. LARGEST ROTATION ANGLE=  0.00000001
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons = 360

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1 10.1
                           11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
                           21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
                           31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
                           41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1
                           51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1
                           61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1
                           71.1 72.1 73.1 74.1 75.1 76.1 77.1 78.1 79.1 80.1
                           81.1 82.1 83.1 84.1 85.1 86.1 87.1 88.1 89.1 90.1
                           91.1 92.1 93.1 94.1 95.1 96.1 97.1 98.1 99.1100.1
                          101.1102.1103.1104.1105.1106.1107.1108.1109.1110.1
                          111.1112.1113.1114.1115.1116.1117.1118.1119.1120.1
                          121.1122.1123.1124.1125.1126.1127.1128.1129.1130.1
                          131.1132.1133.1134.1135.1136.1137.1138.1139.1140.1
                          141.1142.1143.1144.1145.1146.1147.1148.1149.1150.1
                          151.1152.1153.1154.1155.1156.1157.1158.1159.1160.1
                          161.1162.1163.1164.1165.1166.1167.1168.1169.1170.1
                          171.1172.1173.1174.1175.1176.1177.1178.1179.1180.1
 HOMO eigenvalue =    -0.845572
 Degeneracy      =    1
  sym orb
   1 180 180
 HF exchange energy =       -428.52733518
 Number of GTO auxiliary functions:      2964
 Available memory: 730083937 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:   472.44

 Slater exchange energy =   -429.29042451
 Slater Test =                 0.76308933
 Time for Elec. Potential:     11.73
 Time for Linear Algebra:     706.57
 Total Time in Slater C:       2586.33
 Total Time in Response  :     47.83
   43      0.281D+02      0.400D-02     -4143.68764146  17529.231021  889.40756  768.02859   -3.72131    0   4426.3 189139.2   orth  

 Final occupancy: 180

 !RKS STATE 1.1 Energy              -4143.687641460981
 Nuclear energy                      6400.92298204
 One-electron energy               -18971.78289694
 Two-electron energy                 8764.61551059
 SCF exchange energy                 -429.29042451     Factor=0.2500
 Density functional                  -337.44323715     PBEX=-430.89812214 PBEC= -14.26964554
 Virial quotient                       -0.84881698
 !RKS STATE 1.1 Dipole moment         889.40755644   768.02859282    -3.72131368
 Dipole moment /Debye                2260.50045731  1952.00611094    -9.45801641

 Orbital energies:

         1.1          2.1          3.1          4.1          5.1          6.1          7.1          8.1          9.1         10.1
    -54.166321   -52.973141   -52.844944   -52.685512   -52.665315   -52.345004   -52.119770   -51.694219   -51.284762   -49.888106

        11.1         12.1         13.1         14.1         15.1         16.1         17.1         18.1         19.1         20.1
    -48.878884   -48.667652   -47.519379   -46.817554   -40.746099   -37.213657   -33.358408   -31.369641   -30.235040   -30.200667

        21.1         22.1         23.1         24.1         25.1         26.1         27.1         28.1         29.1         30.1
    -29.184665   -29.106990   -27.886059   -27.655009   -27.652549   -27.125116   -26.989934   -26.431626   -26.366584   -26.148091

        31.1         32.1         33.1         34.1         35.1         36.1         37.1         38.1         39.1         40.1
    -21.947530   -18.767989   -14.845252   -13.636289   -10.841295    -9.691137    -9.653645    -9.649043    -9.579057    -9.565509

        41.1         42.1         43.1         44.1         45.1         46.1         47.1         48.1         49.1         50.1
     -9.463647    -9.402569    -9.354775    -9.335542    -9.041579    -8.898980    -8.475300    -8.408950    -8.407468    -8.393552

        51.1         52.1         53.1         54.1         55.1         56.1         57.1         58.1         59.1         60.1
     -8.346828    -8.287849    -8.281459    -8.280461    -8.183320    -8.152457    -8.134744    -8.127102    -8.114500    -8.087584

        61.1         62.1         63.1         64.1         65.1         66.1         67.1         68.1         69.1         70.1
     -8.021050    -7.982586    -7.832630    -7.801322    -7.768434    -7.614656    -7.577228    -7.542111    -7.310320    -7.196692

        71.1         72.1         73.1         74.1         75.1         76.1         77.1         78.1         79.1         80.1
     -7.144222    -7.130312    -6.787559    -6.741572    -6.723102    -6.644765    -6.636215    -6.575040    -6.243937    -5.670794

        81.1         82.1         83.1         84.1         85.1         86.1         87.1         88.1         89.1         90.1
     -5.520600    -5.370756    -5.330094    -5.296387    -4.441889    -4.361627    -4.328332    -4.253963    -4.164776    -4.112753

        91.1         92.1         93.1         94.1         95.1         96.1         97.1         98.1         99.1        100.1
     -3.947891    -3.832164    -3.019402    -2.980078    -2.745741    -2.735707    -2.323090    -2.288433    -1.958039    -1.847992

       101.1        102.1        103.1        104.1        105.1        106.1        107.1        108.1        109.1        110.1
     -1.773208    -1.244743    -1.142099    -0.785013    -0.513045    -0.464289     0.830431     1.581668     2.000282     2.149508

       111.1        112.1        113.1        114.1        115.1        116.1        117.1        118.1        119.1        120.1
      2.436957     3.059949     3.601808     3.607239     3.615711     3.819882     4.061808     4.096857     4.860755     5.121075

       121.1        122.1        123.1        124.1        125.1        126.1        127.1        128.1        129.1        130.1
      5.289260     5.504081     6.600954     7.004157     7.007822     7.617258     7.845278     8.313327     8.696380     8.727613

       131.1        132.1        133.1        134.1        135.1        136.1        137.1        138.1        139.1        140.1
      8.956807     8.987283     9.168559     9.267603     9.323111     9.635827     9.853933     9.969638    10.028010    10.119287

       141.1        142.1        143.1        144.1        145.1        146.1        147.1        148.1        149.1        150.1
     10.217561    10.669674    10.789562    10.797749    10.858177    11.266486    11.329838    11.356840    11.570158    11.806150

       151.1        152.1        153.1        154.1        155.1        156.1        157.1        158.1        159.1        160.1
     11.889642    12.080440    12.118319    12.759504    12.792465    12.906834    12.954845    13.113700    13.489253    13.626213

       161.1        162.1        163.1        164.1        165.1        166.1        167.1        168.1        169.1        170.1
     13.785637    13.986733    14.550640    14.914949    15.087746    15.146862    15.386723    15.608650    15.745266    15.881831

       171.1        172.1        173.1        174.1        175.1        176.1        177.1        178.1        179.1        180.1
     16.507575    17.390882    17.448809    17.833431    17.956750    18.182196    19.542630    20.602714    20.684850    20.865809

       181.1        182.1
    -10.298932   -10.266457

 No convergence



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      22     5004.99       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700     2541     2542   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   
                                         1003     1800   
                                         BASIS    GRID   

              2       8      185.25       700     1000     2100     2101     2102     1003     1800     2104   
                                         GEOM     BASIS     RHF      RHF      RHF     BASIS    GRID      RKS  

              4       4       92.34      8000     8001     2400     5000   
                                                                     JOP  

 PROGRAMS   *        TOTAL        KS       INT      SAPT      SAPT        HF       INT      SAPT        HF       INT        HF
 CPU TIMES  *    218011.01 189144.00      8.76  21762.47      4.15    484.60      9.09      4.17   3234.35      9.30   3338.88
 REAL TIME  *    260863.46 SEC
 DISK USED  *        35.62 GB      
 SF USED    *        14.65 GB      
 GA USED    *        11.40 MB       (max)      11.39 MB       (current)
 **********************************************************************************************************************************

 Basis set:  JKFIT                   
 Basis size: 2964
 Attributes:
 Sphericals:   T
 Basis set:  MP2FIT                  
 Basis size: 3060
 Attributes:
 Sphericals:   T
 Basis set:  DFLHF                   
 Basis size: 2964
 Attributes:
 Sphericals:   T
 PROGRAM * SAPT 
 Fix monomer properties

 Geometry for monomer A:
   36
 MG  12.00      0.00000000      0.00000000     15.33512756
 MG  12.00      7.99354154      0.00000000     15.33512756
 MG  12.00      0.00000000      7.99354154     15.33512756
 MG  12.00      7.99354154      7.99354154     15.33512756
 MG  12.00      3.99677077      3.99677077     15.33512756
 MG  12.00     11.99031230      3.99677077     15.33512756
 MG  12.00      3.99677077     11.99031230     15.33512756
 MG  12.00     11.99031230     11.99031230     15.33512756
 O    8.00      3.99677077      0.00000000     15.33512756
 O    8.00     11.99031230      0.00000000     15.33512756
 O    8.00      3.99677077      7.99354154     15.33512756
 O    8.00     11.99031230      7.99354154     15.33512756
 O    8.00      0.00000000      3.99677077     15.33512756
 O    8.00      7.99354154      3.99677077     15.33512756
 O    8.00      0.00000000     11.99031230     15.33512756
 O    8.00      7.99354154     11.99031230     15.33512756
 O    8.00     -3.99677077      0.00000000     15.33512756
 MG  12.00     -3.99677077      3.99677077     15.33512756
 O    8.00     -3.99677077      7.99354154     15.33512756
 MG  12.00     -3.99677077     11.99031230     15.33512756
 MG  12.00     -3.99677077     -3.99677077     15.33512756
 O    8.00      0.00000000     -3.99677077     15.33512756
 MG  12.00      3.99677077     -3.99677077     15.33512756
 O    8.00      7.99354154     -3.99677077     15.33512756
 MG  12.00     11.99031230     -3.99677077     15.33512756
 O    8.00     -3.99677077     15.98708307     15.33512756
 MG  12.00      0.00000000     15.98708307     15.33512756
 O    8.00      3.99677077     15.98708307     15.33512756
 MG  12.00      7.99354154     15.98708307     15.33512756
 O    8.00     11.99031230     15.98708307     15.33512756
 MG  12.00     15.98708307     15.98708307     15.33512756
 O    8.00     15.98708307     11.99031230     15.33512756
 MG  12.00     15.98708307      7.99354154     15.33512756
 O    8.00     15.98708307      3.99677077     15.33512756
 MG  12.00     15.98708307      0.00000000     15.33512756
 O    8.00     15.98708307     -3.99677077     15.33512756
 Nuclear attraction integrals written to record:     1001.3
 Occupied orbitals of monomer A:   180


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      22     5004.99       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700     2541     2542   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   
                                         1003     1800   
                                         BASIS    GRID   

              2       8      185.25       700     1000     2100     2101     2102     1003     1800     2104   
                                         GEOM     BASIS     RHF      RHF      RHF     BASIS    GRID      RKS  

 PROGRAMS   *        TOTAL      SAPT        KS       INT      SAPT      SAPT        HF       INT      SAPT        HF       INT
 CPU TIMES  *    218015.58      4.39 189144.00      8.76  21762.47      4.15    484.60      9.09      4.17   3234.35      9.30
 REAL TIME  *    260870.18 SEC
 DISK USED  *        35.62 GB      
 SF USED    *        14.65 GB      
 GA USED    *        11.40 MB       (max)      11.39 MB       (current)
 **********************************************************************************************************************************

 Dummy atoms: MG  O  MG2  O2


 Recomputing one-electron integrals since nuclear charges changed

1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets)     Author: Roland Lindh, 1990

 Geometry written to block  1 of record 700


 Point group  C1  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  MG      0.00    0.000000000    0.000000000   15.335127556
   2  MG      0.00    7.993541536    0.000000000   15.335127556
   3  MG      0.00    0.000000000    7.993541536   15.335127556
   4  MG2     0.00    7.993541536    7.993541536   15.335127556
   5  MG2     0.00    3.996770768    3.996770768   15.335127556
   6  MG      0.00   11.990312304    3.996770768   15.335127556
   7  MG      0.00    3.996770768   11.990312304   15.335127556
   8  MG      0.00   11.990312304   11.990312304   15.335127556
   9  O       0.00    3.996770768    0.000000000   15.335127556
  10  O       0.00   11.990312304    0.000000000   15.335127556
  11  O2      0.00    3.996770768    7.993541536   15.335127556
  12  O       0.00   11.990312304    7.993541536   15.335127556
  13  O       0.00    0.000000000    3.996770768   15.335127556
  14  O2      0.00    7.993541536    3.996770768   15.335127556
  15  O       0.00    0.000000000   11.990312304   15.335127556
  16  O       0.00    7.993541536   11.990312304   15.335127556
  17  O       0.00   -3.996770768    0.000000000   15.335127556
  18  MG      0.00   -3.996770768    3.996770768   15.335127556
  19  O       0.00   -3.996770768    7.993541536   15.335127556
  20  MG      0.00   -3.996770768   11.990312304   15.335127556
  21  MG      0.00   -3.996770768   -3.996770768   15.335127556
  22  O       0.00    0.000000000   -3.996770768   15.335127556
  23  MG      0.00    3.996770768   -3.996770768   15.335127556
  24  O       0.00    7.993541536   -3.996770768   15.335127556
  25  MG      0.00   11.990312304   -3.996770768   15.335127556
  26  O       0.00   -3.996770768   15.987083072   15.335127556
  27  MG      0.00    0.000000000   15.987083072   15.335127556
  28  O       0.00    3.996770768   15.987083072   15.335127556
  29  MG      0.00    7.993541536   15.987083072   15.335127556
  30  O       0.00   11.990312304   15.987083072   15.335127556
  31  MG      0.00   15.987083072   15.987083072   15.335127556
  32  O       0.00   15.987083072   11.990312304   15.335127556
  33  MG      0.00   15.987083072    7.993541536   15.335127556
  34  O       0.00   15.987083072    3.996770768   15.335127556
  35  MG      0.00   15.987083072    0.000000000   15.335127556
  36  O       0.00   15.987083072   -3.996770768   15.335127556
  37  O1      8.00    4.787324467    4.787324467   19.227018524
  38  H1      1.00    6.511882865    4.439408879   18.594451599
  39  H1      1.00    4.439408879    6.511882865   18.594451599

 Bond lengths in Bohr (Angstrom)

  1- 5  5.652287426   1- 9  3.996770768   1-13  3.996770768   1-17  3.996770768   1-18  5.652287426
       (2.991061684)       (2.115000000)       (2.115000000)       (2.115000000)       (2.991061684)

  1-21  5.652287426   1-22  3.996770768   1-23  5.652287426   2- 5  5.652287426   2- 6  5.652287426
       (2.991061684)       (2.115000000)       (2.991061684)       (2.991061684)       (2.991061684)

  2- 9  3.996770768   2-10  3.996770768   2-14  3.996770768   2-23  5.652287426   2-24  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.991061684)       (2.115000000)

  2-25  5.652287426   3- 5  5.652287426   3- 7  5.652287426   3-11  3.996770768   3-13  3.996770768
       (2.991061684)       (2.991061684)       (2.991061684)       (2.115000000)       (2.115000000)

  3-15  3.996770768   3-18  5.652287426   3-19  3.996770768   3-20  5.652287426   4- 5  5.652287426
       (2.115000000)       (2.991061684)       (2.115000000)       (2.991061684)       (2.991061684)

  4- 6  5.652287426   4- 7  5.652287426   4- 8  5.652287426   4-11  3.996770768   4-12  3.996770768
       (2.991061684)       (2.991061684)       (2.991061684)       (2.115000000)       (2.115000000)

  4-14  3.996770768   4-16  3.996770768   5- 9  3.996770768   5-11  3.996770768   5-13  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)

  5-14  3.996770768   5-37  4.049291988   5-38  4.140641324   5-39  4.140641324   6-10  3.996770768
       (2.115000000)       (2.142793033)       (2.191133019)       (2.191133019)       (2.115000000)

  6-12  3.996770768   6-14  3.996770768   6-33  5.652287426   6-34  3.996770768   6-35  5.652287426
       (2.115000000)       (2.115000000)       (2.991061684)       (2.115000000)       (2.991061684)

  7-11  3.996770768   7-15  3.996770768   7-16  3.996770768   7-27  5.652287426   7-28  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.991061684)       (2.115000000)

  7-29  5.652287426   8-12  3.996770768   8-16  3.996770768   8-29  5.652287426   8-30  3.996770768
       (2.991061684)       (2.115000000)       (2.115000000)       (2.991061684)       (2.115000000)

  8-31  5.652287426   8-32  3.996770768   8-33  5.652287426   9-23  3.996770768  10-25  3.996770768
       (2.991061684)       (2.115000000)       (2.991061684)       (2.115000000)       (2.115000000)

 10-35  3.996770768  12-33  3.996770768  13-18  3.996770768  15-20  3.996770768  15-27  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)

 16-29  3.996770768  17-18  3.996770768  17-21  3.996770768  18-19  3.996770768  19-20  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)

 20-26  3.996770768  20-27  5.652287426  21-22  3.996770768  22-23  3.996770768  23-24  3.996770768
       (2.115000000)       (2.991061684)       (2.115000000)       (2.115000000)       (2.115000000)

 24-25  3.996770768  25-35  5.652287426  25-36  3.996770768  26-27  3.996770768  27-28  3.996770768
       (2.115000000)       (2.991061684)       (2.115000000)       (2.115000000)       (2.115000000)

 28-29  3.996770768  29-30  3.996770768  30-31  3.996770768  31-32  3.996770768  32-33  3.996770768
       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)       (2.115000000)

 33-34  3.996770768  34-35  3.996770768  35-36  3.996770768  37-38  1.869568892  37-39  1.869568892
       (2.115000000)       (2.115000000)       (2.115000000)       (0.989333248)       (0.989333248)

 Bond angles

  1-5-2   90.00000000   1-5-3   90.00000000   1-5-4  180.00000000   1-5-9   45.00000000

  1- 5-11  135.00000000   1- 5-13   45.00000000   1- 5-14  135.00000000   1- 5-37  106.02761075

  1- 5-38  120.33810779   1- 5-39  120.33810779   1- 9- 2  180.00000000   1- 9- 5   90.00000000

  1- 9-23   90.00000000   1-13- 3  180.00000000   1-13- 5   90.00000000   1-13-18   90.00000000

  1-17-18   90.00000000   1-17-21   90.00000000   1-18- 3   90.00000000   1-18-13   45.00000000

  1-18-17   45.00000000   1-18-19  135.00000000   1-21-17   45.00000000   1-21-22   45.00000000

  1-22-21   90.00000000   1-22-23   90.00000000   1-23- 2   90.00000000   1-23- 9   45.00000000

  1-23-22   45.00000000   1-23-24  135.00000000   2- 5- 3  180.00000000   2- 5- 4   90.00000000

  2- 5- 9   45.00000000   2- 5-11  135.00000000   2- 5-13  135.00000000   2- 5-14   45.00000000

  2- 5-37   90.00000000   2- 5-38   69.27266327   2- 5-39  110.72733673   2- 6- 4   90.00000000

  2- 6-10   45.00000000   2- 6-12  135.00000000   2- 6-14   45.00000000   2- 6-33  180.00000000

  2- 6-34  135.00000000   2- 6-35   90.00000000   2- 9- 5   90.00000000   2- 9-23   90.00000000

  2-10- 6   90.00000000   2-10-25   90.00000000   2-10-35  180.00000000   2-14- 4  180.00000000

  2-14- 5   90.00000000   2-14- 6   90.00000000   2-23- 9   45.00000000   2-23-22  135.00000000

  2-23-24   45.00000000   2-24-23   90.00000000   2-24-25   90.00000000   2-25-10   45.00000000

  2-25-24   45.00000000   2-25-35   90.00000000   2-25-36  135.00000000   3- 5- 4   90.00000000

  3- 5- 9  135.00000000   3- 5-11   45.00000000   3- 5-13   45.00000000   3- 5-14  135.00000000

  3- 5-37   90.00000000   3- 5-38  110.72733673   3- 5-39   69.27266327   3- 7- 4   90.00000000

  3- 7-11   45.00000000   3- 7-15   45.00000000   3- 7-16  135.00000000   3- 7-27   90.00000000

  3- 7-28  135.00000000   3- 7-29  180.00000000   3-11- 4  180.00000000   3-11- 5   90.00000000

  3-11- 7   90.00000000   3-13- 5   90.00000000   3-13-18   90.00000000   3-15- 7   90.00000000

  3-15-20   90.00000000   3-15-27  180.00000000   3-18-13   45.00000000   3-18-17  135.00000000

  3-18-19   45.00000000   3-19-18   90.00000000   3-19-20   90.00000000   3-20-15   45.00000000

  3-20-19   45.00000000   3-20-26  135.00000000   3-20-27   90.00000000   4- 5- 9  135.00000000

  4- 5-11   45.00000000   4- 5-13  135.00000000   4- 5-14   45.00000000   4- 5-37   73.97238925

  4- 5-38   59.66189221   4- 5-39   59.66189221   4- 6-10  135.00000000   4- 6-12   45.00000000

  4- 6-14   45.00000000   4- 6-33   90.00000000   4- 6-34  135.00000000   4- 6-35  180.00000000

  4- 7-11   45.00000000   4- 7-15  135.00000000   4- 7-16   45.00000000   4- 7-27  180.00000000

  4- 7-28  135.00000000   4- 7-29   90.00000000   4- 8-12   45.00000000   4- 8-16   45.00000000

  4- 8-29   90.00000000   4- 8-30  135.00000000   4- 8-31  180.00000000   4- 8-32  135.00000000

  4- 8-33   90.00000000   4-11- 5   90.00000000   4-11- 7   90.00000000   4-12- 6   90.00000000

  4-12- 8   90.00000000   4-12-33  180.00000000   4-14- 5   90.00000000   4-14- 6   90.00000000

  4-16- 7   90.00000000   4-16- 8   90.00000000   4-16-29  180.00000000   5- 1- 9   45.00000000

  5- 1-13   45.00000000   5- 1-17  135.00000000   5- 1-18   90.00000000   5- 1-21  180.00000000

  5- 1-22  135.00000000   5- 1-23   90.00000000   5- 2- 6   90.00000000   5- 2- 9   45.00000000

  5- 2-10  135.00000000   5- 2-14   45.00000000   5- 2-23   90.00000000   5- 2-24  135.00000000

  5- 2-25  180.00000000   5- 3- 7   90.00000000   5- 3-11   45.00000000   5- 3-13   45.00000000

  5- 3-15  135.00000000   5- 3-18   90.00000000   5- 3-19  135.00000000   5- 3-20  180.00000000

  5- 4- 6   90.00000000   5- 4- 7   90.00000000   5- 4- 8  179.99999915   5- 4-11   45.00000000

  5- 4-12  135.00000000   5- 4-14   45.00000000   5- 4-16  135.00000000   5- 9-23  180.00000000

  5-11- 7  179.99999879   5-13-18  180.00000000   5-14- 6  179.99999879   5-37-38   79.54641031

  5-37-39   79.54641031   5-38-37   74.09277036   5-39-37   74.09277036   6- 2- 9  135.00000000

  6- 2-10   45.00000000   6- 2-14   45.00000000   6- 2-23  180.00000000   6- 2-24  135.00000000

  6- 2-25   90.00000000   6- 4- 7  180.00000000   6- 4- 8   90.00000000   6- 4-11  135.00000000

  6- 4-12   45.00000000   6- 4-14   45.00000000   6- 4-16  135.00000000   6-10-25  180.00000000

  6-10-35   90.00000000   6-12- 8  179.99999879   6-12-33   90.00000000   6-33- 8   90.00000000

  6-33-12   45.00000000   6-33-32  135.00000000   6-33-34   45.00000000   6-34-33   90.00000000

  6-34-35   90.00000000   6-35-10   45.00000000   6-35-25   90.00000000   6-35-34   45.00000000

  6-35-36  135.00000000   7- 3-11   45.00000000   7- 3-13  135.00000000   7- 3-15   45.00000000

  7- 3-18  180.00000000   7- 3-19  135.00000000   7- 3-20   90.00000000   7- 4- 8   90.00000000

  7- 4-11   45.00000000   7- 4-12  135.00000000   7- 4-14  135.00000000   7- 4-16   45.00000000

  7-15-20  180.00000000   7-15-27   90.00000000   7-16- 8  179.99999879   7-16-29   90.00000000

  7-27-15   45.00000000   7-27-20   90.00000000   7-27-26  135.00000000   7-27-28   45.00000000

  7-28-27   90.00000000   7-28-29   90.00000000   7-29- 8   90.00000000   7-29-16   45.00000000

  7-29-28   45.00000000   7-29-30  135.00000000   8- 4-11  135.00000000   8- 4-12   45.00000000

  8- 4-14  135.00000000   8- 4-16   45.00000000   8-12-33   90.00000000   8-16-29   90.00000000

  8-29-16   45.00000000   8-29-28  135.00000000   8-29-30   45.00000000   8-30-29   90.00000000

  8-30-31   90.00000000   8-31-30   45.00000000   8-31-32   45.00000000   8-32-31   90.00000000

  8-32-33   90.00000000   8-33-12   45.00000000   8-33-32   45.00000000   8-33-34  135.00000000

  9- 1-13   90.00000000   9- 1-17  180.00000000   9- 1-18  135.00000000   9- 1-21  135.00000000

  9- 1-22   90.00000000   9- 1-23   45.00000000   9- 2-10  179.99999879   9- 2-14   90.00000000

  9- 2-23   45.00000000   9- 2-24   90.00000000   9- 2-25  135.00000000   9- 5-11  180.00000000

  9- 5-13   90.00000000   9- 5-14   90.00000000   9- 5-37  101.25831025   9- 5-38   96.13669421

  9- 5-39  127.40325028   9-23-22   90.00000000   9-23-24   90.00000000  10- 2-14   90.00000000

 10- 2-23  135.00000000  10- 2-24   90.00000000  10- 2-25   45.00000000  10- 6-12  180.00000000

 10- 6-14   90.00000000  10- 6-33  135.00000000  10- 6-34   90.00000000  10- 6-35   45.00000000

 10-25-24   90.00000000  10-25-35   45.00000000  10-25-36   90.00000000  10-35-25   45.00000000

 10-35-34   90.00000000  10-35-36   90.00000000  11- 3-13   90.00000000  11- 3-15   90.00000000

 11- 3-18  135.00000000  11- 3-19  180.00000000  11- 3-20  135.00000000  11- 4-12  179.99999879

 11- 4-14   90.00000000  11- 4-16   90.00000000  11- 5-13   90.00000000  11- 5-14   90.00000000

 11- 5-37   78.74168975  11- 5-38   83.86330579  11- 5-39   52.59674972  11- 7-15   90.00000000

 11- 7-16   90.00000000  11- 7-27  135.00000000  11- 7-28  180.00000000  11- 7-29  135.00000000

 12- 4-14   90.00000000  12- 4-16   90.00000000  12- 6-14   90.00000000  12- 6-33   45.00000000

 12- 6-34   90.00000000  12- 6-35  135.00000000  12- 8-16   90.00000000  12- 8-29  135.00000000

 12- 8-30  180.00000000  12- 8-31  135.00000000  12- 8-32   90.00000000  12- 8-33   45.00000000

 12-33-32   90.00000000  12-33-34   90.00000000  13- 1-17   90.00000000  13- 1-18   45.00000000

 13- 1-21  135.00000000  13- 1-22  180.00000000  13- 1-23  135.00000000  13- 3-15  179.99999879

 13- 3-18   45.00000000  13- 3-19   90.00000000  13- 3-20  135.00000000  13- 5-14  180.00000000

 13- 5-37  101.25831025  13- 5-38  127.40325028  13- 5-39   96.13669421  13-18-17   90.00000000

 13-18-19   90.00000000  14- 2-23  135.00000000  14- 2-24  180.00000000  14- 2-25  135.00000000

 14- 4-16  179.99999879  14- 5-37   78.74168975  14- 5-38   52.59674972  14- 5-39   83.86330579

 14- 6-33  135.00000000  14- 6-34  180.00000000  14- 6-35  135.00000000  15- 3-18  135.00000000

 15- 3-19   90.00000000  15- 3-20   45.00000000  15- 7-16  180.00000000  15- 7-27   45.00000000

 15- 7-28   90.00000000  15- 7-29  135.00000000  15-20-19   90.00000000  15-20-26   90.00000000

 15-20-27   45.00000000  15-27-20   45.00000000  15-27-26   90.00000000  15-27-28   90.00000000

 16- 7-27  135.00000000  16- 7-28   90.00000000  16- 7-29   45.00000000  16- 8-29   45.00000000

 16- 8-30   90.00000000  16- 8-31  135.00000000  16- 8-32  180.00000000  16- 8-33  135.00000000

 16-29-28   90.00000000  16-29-30   90.00000000  17- 1-18   45.00000000  17- 1-21   45.00000000

 17- 1-22   90.00000000  17- 1-23  135.00000000  17-18-19  180.00000000  17-21-22   90.00000000

 18- 1-21   90.00000000  18- 1-22  135.00000000  18- 1-23  180.00000000  18- 3-19   45.00000000

 18- 3-20   90.00000000  18-17-21  180.00000000  18-19-20  179.99999879  19- 3-20   45.00000000

 19-20-26  180.00000000  19-20-27  135.00000000  20-15-27   90.00000000  20-26-27   90.00000000

 20-27-26   45.00000000  20-27-28  135.00000000  21- 1-22   45.00000000  21- 1-23   90.00000000

 21-22-23  180.00000000  22- 1-23   45.00000000  22-23-24  180.00000000  23- 2-24   45.00000000

 23- 2-25   90.00000000  23-24-25  179.99999879  24- 2-25   45.00000000  24-25-35  135.00000000

 24-25-36  180.00000000  25-10-35   90.00000000  25-35-34  135.00000000  25-35-36   45.00000000

 25-36-35   90.00000000  26-20-27   45.00000000  26-27-28  180.00000000  27- 7-28   45.00000000

 27- 7-29   90.00000000  27-28-29  180.00000000  28- 7-29   45.00000000  28-29-30  179.99999879

 29- 8-30   45.00000000  29- 8-31   90.00000000  29- 8-32  135.00000000  29- 8-33  180.00000000

 29-30-31  180.00000000  30- 8-31   45.00000000  30- 8-32   90.00000000  30- 8-33  135.00000000

 30-31-32   90.00000000  31- 8-32   45.00000000  31- 8-33   90.00000000  31-32-33  180.00000000

 32- 8-33   45.00000000  32-33-34  179.99999879  33- 6-34   45.00000000  33- 6-35   90.00000000

 33-34-35  180.00000000  34- 6-35   45.00000000  34-35-36  180.00000000  35-25-36   45.00000000

 37- 5-38   26.36081933  37- 5-39   26.36081933  38- 5-39   41.45467346  38-37-39  103.22876906

 NUCLEAR CHARGE:                   10
 NUMBER OF PRIMITIVE AOS:        1929
 NUMBER OF SYMMETRY AOS:         1791
 NUMBER OF CONTRACTIONS:         1129   (1129A   )
 NUMBER OF CORE ORBITALS:           1   (   1A   )
 NUMBER OF VALENCE ORBITALS:        6   (   6A   )

 MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS


 NUCLEAR REPULSION ENERGY    8.89931242

 Basis set:  JKFIT                   
 Basis size: 2964
 Attributes:
 Sphericals:   T
 Basis set:  MP2FIT                  
 Basis size: 3060
 Attributes:
 Sphericals:   T
 Basis set:  DFLHF                   
 Basis size: 2964
 Attributes:
 Sphericals:   T

 Eigenvalues of metric

         1 0.292E-06 0.415E-06 0.641E-06 0.671E-06 0.928E-06 0.132E-05 0.135E-05 0.188E-05


 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      22     5004.99       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700     2541     2542   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   
                                         1003     1800   
                                         BASIS    GRID   

              2       8      185.25       700     1000     2100     2101     2102     1003     1800     2104   
                                         GEOM     BASIS     RHF      RHF      RHF     BASIS    GRID      RKS  

 PROGRAMS   *        TOTAL       INT      SAPT        KS       INT      SAPT      SAPT        HF       INT      SAPT        HF
 CPU TIMES  *    218024.52      8.94      4.39 189144.00      8.76  21762.47      4.15    484.60      9.09      4.17   3234.35
 REAL TIME  *    260880.08 SEC
 DISK USED  *        35.62 GB      
 SF USED    *        14.65 GB      
 GA USED    *        11.45 MB       (max)      11.39 MB       (current)
 **********************************************************************************************************************************

 Functional: LHF(Local Hartree-Fock exchange functional)                       Gradient terms: 0
 Functional: PBEX(Automatically generated PBEX)                                Gradient terms: 1
 Functional: PBEC(Automatically generated PBEC)                                Gradient terms: 1

 asymptotic correction (GRAC) activated
 bulk shift:           0.132235
 alpha grac value:     0.500000
 beta grac value:     40.000000
 lb94 parameter:       0.050000
 Use grid at  1800.2
 

 Exact exchange will be calculated, factor:  0.2500

 Functional: PBEX                      Factor:  0.7500
 Functional: PBEC                      Factor:  1.0000
 Functional: LHF                       Factor:  0.2500
 
 Generated new metagrid on record  1800.2 with target accuracy 1.0D-06 and 356038 points in CPU time    1.1
 Computed new grid on record 1800.1 in CPU time    1.9
  916384 words reserved for DFT integration

 PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham)     Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993

 NUMBER OF ELECTRONS:       5+    5-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.00E-06 (Energy)
 INTEGRAL THRESHOLDS:       1.00E-13 (Initial)    1.00E-13 (Final)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN) 



 Use fine grid record 1800.2 for energy threshold 1.0D-06
 Orbital guess generated from atomic densities. Full valence occupancy:    7
 
 
 Coulomb and exchange fitting
 Thresholds for fitting:       THRAO_COUL= 1.0D-14    THRAO_EXCH= 1.0D-14    THRMO= 1.0D-13    THRPROD= 1.0D-13    THRASM= 1.0D-13
                               THR2HLF=    1.0D-13

 Molecular orbital dump at record        2105.2

 ITERATION   DDIFF            GRAD            ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS   CPU(IT)  CPU(TOT)
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons =  10

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1
 HOMO eigenvalue =    -0.550243
 Degeneracy      =    1
  sym orb
   1   5   5
 HF exchange energy =         -9.12073756
 Number of GTO auxiliary functions:      2964
 Available memory:1091958562 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:    29.25

 Slater exchange energy =     -9.12064715
 Slater Test =                -0.00009041
 Time for Elec. Potential:     11.82
 Time for Linear Algebra:       0.97
 Total Time in Slater C:         31.48
 Total Time in Response  :     33.76
    1      0.000D+00      0.000D+00       -76.30675283     92.104386    0.67728    0.67728   -0.62225    0    213.1    277.8   diag  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons =  10

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1
 HOMO eigenvalue =    -0.330208
 Degeneracy      =    1
  sym orb
   1   5   5
 HF exchange energy =         -8.40960297
 Number of GTO auxiliary functions:      2964
 Available memory:1091958562 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:    28.58

 Slater exchange energy =     -8.40944892
 Slater Test =                -0.00015405
 Time for Elec. Potential:     11.49
 Time for Linear Algebra:       1.13
 Total Time in Slater C:         31.60
 Total Time in Response  :     33.70
    2      0.000D+00      0.688D-03       -76.11391734     80.507416   -0.09463   -0.09463    0.09172    1    214.1    491.9   diag  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons =  10

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1
 HOMO eigenvalue =    -0.469095
 Degeneracy      =    1
  sym orb
   1   5   5
 HF exchange energy =         -8.90276405
 Number of GTO auxiliary functions:      2964
 Available memory:1091958562 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:    28.26

 Slater exchange energy =     -8.90265426
 Slater Test =                -0.00010979
 Time for Elec. Potential:     11.81
 Time for Linear Algebra:       0.89
 Total Time in Slater C:         31.59
 Total Time in Response  :     33.70
    3      0.392D-02      0.143D-02       -76.36465789     88.607763    0.44061    0.44061   -0.40455    2    208.4    700.3   diag  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons =  10

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1
 HOMO eigenvalue =    -0.460223
 Degeneracy      =    1
  sym orb
   1   5   5
 HF exchange energy =         -8.88714202
 Number of GTO auxiliary functions:      2964
 Available memory:1091958562 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:    29.20

 Slater exchange energy =     -8.88703137
 Slater Test =                -0.00011065
 Time for Elec. Potential:     11.42
 Time for Linear Algebra:       1.03
 Total Time in Slater C:         31.73
 Total Time in Response  :     33.76
    4      0.299D-02      0.414D-04       -76.36497255     88.370235    0.44353    0.44353   -0.40665    3    210.5    910.8   diag  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons =  10

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1
 HOMO eigenvalue =    -0.460617
 Degeneracy      =    1
  sym orb
   1   5   5
 HF exchange energy =         -8.88771202
 Number of GTO auxiliary functions:      2964
 Available memory:1091958562 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:    28.96

 Slater exchange energy =     -8.88760123
 Slater Test =                -0.00011079
 Time for Elec. Potential:     11.68
 Time for Linear Algebra:       0.93
 Total Time in Slater C:         31.67
 Total Time in Response  :     33.60
    5      0.207D-03      0.947D-05       -76.36496423     88.378785    0.43821    0.43821   -0.40178    4    209.9   1120.7   diag  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons =  10

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1
 HOMO eigenvalue =    -0.460839
 Degeneracy      =    1
  sym orb
   1   5   5
 HF exchange energy =         -8.88824303
 Number of GTO auxiliary functions:      2964
 Available memory:1091958562 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:    29.64

 Slater exchange energy =     -8.88813231
 Slater Test =                -0.00011073
 Time for Elec. Potential:     12.02
 Time for Linear Algebra:       1.01
 Total Time in Slater C:         31.40
 Total Time in Response  :     33.45
    6      0.538D-04      0.168D-05       -76.36496364     88.387392    0.43896    0.43896   -0.40247    5    209.9   1330.6   diag  
 PROGRAM * DF-LHF                      (Local Hartree-Fock)
 Authors: A. Hesselmann, 2005

 Number of electrons =  10

 Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1
 HOMO eigenvalue =    -0.460865
 Degeneracy      =    1
  sym orb
   1   5   5
 HF exchange energy =         -8.88830110
 Number of GTO auxiliary functions:      2964
 Available memory:1091958562 words
 Integral transformation routine:     2

 Transforming 3idx Coulomb integrals to MO basis...
 Memory for 3-index integrals:           17.36 MW
 CPU time for integral transfomation:    28.08

 Slater exchange energy =     -8.88819038
 Slater Test =                -0.00011072
 Time for Elec. Potential:     11.67
 Time for Linear Algebra:       0.97
 Total Time in Slater C:         31.69
 Total Time in Response  :     33.67
    7      0.674D-05      0.316D-06       -76.36496351     88.388319    0.43899    0.43899   -0.40250    0    217.4   1548.1   orth  

 Final occupancy:   5

 !RKS STATE 1.1 Energy                -76.364963507520
 Nuclear energy                         8.89931242
 One-electron energy                 -122.46607645
 Two-electron energy                   44.19415970
 SCF exchange energy                   -8.88819038     Factor=0.2500
 Density functional                    -6.99235917     PBEX=-8.88920148 PBEC=-0.32545807
 Virial quotient                       -1.00667240
 !RKS STATE 1.1 Dipole moment           0.43899157     0.43899157    -0.40250260
 Dipole moment /Debye                   1.11573220     1.11573220    -1.02299256

 Orbital energies:

         1.1          2.1          3.1          4.1          5.1          6.1          7.1
    -18.961962    -1.123374    -0.669760    -0.541040    -0.460829    -0.198479    -0.128601


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      22     5004.99       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700     2541     2542   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   
                                         1003     1800   
                                         BASIS    GRID   

              2       9      236.33       700     1000     2100     2101     2102     1003     1800     2104     2105   
                                         GEOM     BASIS     RHF      RHF      RHF     BASIS    GRID      RKS      RKS  

              4       4       90.76      8000     8001     2400     5000   
                                                                     JOP  

 PROGRAMS   *        TOTAL        KS       INT      SAPT        KS       INT      SAPT      SAPT        HF       INT      SAPT
 CPU TIMES  *    219578.16   1553.63      8.94      4.39 189144.00      8.76  21762.47      4.15    484.60      9.09      4.17
 REAL TIME  *    262787.11 SEC
 DISK USED  *        35.62 GB      
 SF USED    *        14.65 GB      
 GA USED    *        11.45 MB       (max)      11.39 MB       (current)
 **********************************************************************************************************************************

 Basis set:  JKFIT                   
 Basis size: 2964
 Attributes:
 Sphericals:   T
 Basis set:  MP2FIT                  
 Basis size: 3060
 Attributes:
 Sphericals:   T
 Basis set:  DFLHF                   
 Basis size: 2964
 Attributes:
 Sphericals:   T
 PROGRAM * SAPT 
 Fix monomer properties

 Geometry for monomer B:
    3
 O    8.00      4.78732447      4.78732447     19.22701852
 H    1.00      6.51188287      4.43940888     18.59445160
 H    1.00      4.43940888      6.51188287     18.59445160
 Nuclear attraction integrals written to record:     1002.3
 Occupied orbitals of monomer B:     5


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      22     5004.99       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700     2541     2542   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   
                                         1003     1800   
                                         BASIS    GRID   

              2       9      236.33       700     1000     2100     2101     2102     1003     1800     2104     2105   
                                         GEOM     BASIS     RHF      RHF      RHF     BASIS    GRID      RKS      RKS  

 PROGRAMS   *        TOTAL      SAPT        KS       INT      SAPT        KS       INT      SAPT      SAPT        HF       INT
 CPU TIMES  *    219582.60      4.35   1553.63      8.94      4.39 189144.00      8.76  21762.47      4.15    484.60      9.09
 REAL TIME  *    262792.20 SEC
 DISK USED  *        35.62 GB      
 SF USED    *        14.65 GB      
 GA USED    *        11.45 MB       (max)      11.39 MB       (current)
 **********************************************************************************************************************************

 Basis set:  JKFIT                   
 Basis size: 2964
 Attributes:
 Sphericals:   T
 Basis set:  MP2FIT                  
 Basis size: 3060
 Attributes:
 Sphericals:   T
 Basis set:  DFLHF                   
 Basis size: 2964
 Attributes:
 Sphericals:   T
 Use grid at  1800.2
 Integration target accuracy:  0.10E-05
 Angular quadrature scheme: LEBEDEV      Threshold: 0.00E+00     Crowding factor:    0.00
 Minimum L=  4  5  5  7     Maximum L= 53 53 53 53
 Radial quadrature scheme: LOG          mr= 3     Scale=  1.00     Minimum quadrature orders:  20  25  25  30     Threshold: 0.00E+00
 Quadrature type=1     Voronoi partitioning: mmu= 10     Voronoi weight flags   2
 Use symmetry=F     Cache=T


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      22     5004.99       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700     2541     2542   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   
                                         1003     1800   
                                         BASIS    GRID   

              2       9      236.33       700     1000     2100     2101     2102     1003     1800     2104     2105   
                                         GEOM     BASIS     RHF      RHF      RHF     BASIS    GRID      RKS      RKS  

 PROGRAMS   *        TOTAL      GRID      SAPT        KS       INT      SAPT        KS       INT      SAPT      SAPT        HF
 CPU TIMES  *    219586.99      4.39      4.35   1553.63      8.94      4.39 189144.00      8.76  21762.47      4.15    484.60
 REAL TIME  *    262796.90 SEC
 DISK USED  *        35.62 GB      
 SF USED    *        14.65 GB      
 GA USED    *        11.45 MB       (max)      11.39 MB       (current)
 **********************************************************************************************************************************

 Basis set:  JKFIT                   
 Basis size: 2964
 Attributes:
 Sphericals:   T
 Basis set:  MP2FIT                  
 Basis size: 3060
 Attributes:
 Sphericals:   T
 Basis set:  DFLHF                   
 Basis size: 2964
 Attributes:
 Sphericals:   T

 PROGRAM * SAPT      Authors: A. Hesselmann, G. Jansen, 2003

 (Calculation of intermolecular interaction energy contributions
  for single-determinant wave-functions)

 Monomer A wave function in record             2104.2
 Monomer A electrostatic potential in record   1001.3
 Monomer B wave function in record             2105.2
 Monomer B electrostatic potential in record   1002.3
 Overlap matrix in record                      1000.3

 Factor for nonlocal exchange:                  0.000000
 Factor for VWN correlation in ALDA  kernel:    1.000000
 Print factor:   0
 Density fitting level:   3
 Level of calculation:    3

 CPKS solver:    0

 Occupied space for monomer A:  180
 Virtual  space for monomer A:  949

 Occupied space for monomer B:    5
 Virtual  space for monomer B: 1124

 Memory available:                          1099999900 words
 NTB,NT=                  1129                  1129
 Approximate memory needed for (P|fxc|ia):    16754195 words
 Approximate memory needed for E2disp:        45333426 words
 Approximate memory needed for E2exch-disp:   43891205 words
 

 Transform atomic integrals
 ==========================
 J/K matrices for monomer A
 NTB,NT=                  1129                  1129
 J/K matrices for monomer B
 NTB,NT=                  1129                  1129
 W matrix for monomer A
 W matrix for monomer B

 CPU time for integrals:    1696.01 sec


 Response calculations
 ---------------------
 Norm: COULOMB             

 Computing (ia|fxc|P) integrals...
 XC-Kernel density threshold for (ia|fxc|P):  0.10000000E-07
 XC-Kernel density threshold for (P|fxc|Q):   0.10000000E-05
 Grid points per batch:      128
 
 NTB,NT=                  1129                  1129
 Number of grid points =  356038
 center =    1    cpu time=   2693.95 sec wall time   3291.16 sec
 center =    8    cpu time=   2634.61 sec wall time   3374.59 sec
 center =   12    cpu time=   1357.26 sec wall time   1560.86 sec
 center =   19    cpu time=   1287.94 sec wall time   1457.43 sec
 center =   23    cpu time=   2745.62 sec wall time   3254.69 sec
 center =   28    cpu time=   1155.21 sec wall time   1462.11 sec
 center =   33    cpu time=   2587.60 sec wall time   3249.10 sec
 center =   37    cpu time=   1316.28 sec wall time   1953.24 sec

 CPU/Wall time for (ia|fxc|P) integrals:   16135.20 sec  20297.04 sec

 Norm: COULOMB             

 Computing (jb|fxc|P) integrals...
 XC-Kernel density threshold for (ia|fxc|P):  0.10000000E-07
 XC-Kernel density threshold for (P|fxc|Q):   0.10000000E-05
 Grid points per batch:      128
 
 NTB,NT=                  1129                  1129
 Number of grid points =  356038
 center =    1    cpu time=     75.03 sec wall time     87.17 sec
 center =    4    cpu time=     80.27 sec wall time     93.07 sec
 center =   14    cpu time=     45.82 sec wall time     53.07 sec
 center =   21    cpu time=     66.48 sec wall time     76.84 sec
 center =   27    cpu time=     71.74 sec wall time     82.99 sec
 center =   33    cpu time=     71.21 sec wall time     82.39 sec

 CPU/Wall time for (jb|fxc|P) integrals:     447.69 sec    547.83 sec


 E1pol
 -----
 Internuclear repulsion =     401.82556286
 E1pol =                        0.86949953

 CPU time for E1pol:            0.69 sec


 E1exch
 ------
 NTB,NT=                  1129                  1129
 E1exch =                       0.08224709

 CPU time for E1exch:        1923.95 sec

 NTB,NT=                  1129                  1129
 E1exch(S2) =                   0.08131501

 CPU time for E1exch(S2):    1292.24 sec


 Calculate fitting coefficients for E2disp/E2exch-disp...

 ...using new fitting basis for E2disp/E2exch-disp...
 
 NTB,NT=                  1129                  1129
 

 E2disp
 ------
 Number of frequencies:  12
 N^4 algorithm:           1
 Norm: COULOMB             
     n      freq        weight
     1    0.065543    0.131462
     2    0.198912    0.136079
     3    0.339454    0.145983
     4    0.493145    0.162734
     5    0.668179    0.189342
     6    0.876976    0.231573
     7    1.140281    0.301101
     8    1.496606    0.424093
     9    2.027799    0.669155
    10    2.945905    1.266894
    11    5.027339    3.439277
    12   15.257052   30.601420
 imaginary frequency =    0.065543    CPU time =   2305.14 sec Wall time =   3216.34 sec
 imaginary frequency =    0.198912    CPU time =   1394.79 sec Wall time =   1947.82 sec
 imaginary frequency =    0.339454    CPU time =   1363.85 sec Wall time =   1948.48 sec
 imaginary frequency =    0.493145    CPU time =   1389.72 sec Wall time =   1952.75 sec
 imaginary frequency =    0.668179    CPU time =   1374.73 sec Wall time =   1953.52 sec
 imaginary frequency =    0.876976    CPU time =   1385.90 sec Wall time =   1949.71 sec
 imaginary frequency =    1.140281    CPU time =   1369.42 sec Wall time =   1959.96 sec
 imaginary frequency =    1.496606    CPU time =   1381.04 sec Wall time =   1957.29 sec
 imaginary frequency =    2.027799    CPU time =   1402.21 sec Wall time =   1953.16 sec
 imaginary frequency =    2.945905    CPU time =   1399.30 sec Wall time =   1960.25 sec
 imaginary frequency =    5.027339    CPU time =   1385.13 sec Wall time =   1942.75 sec
 imaginary frequency =   15.257052    CPU time =   1386.44 sec Wall time =   1947.88 sec
 E2disp =                      -0.00458537

 CPU time for (ia|jb) integrals:     196.84 sec

 E2disp =                      -0.00458537
 E2disp(unc) =                 -0.00922597

 CPU time for E2disp:       19196.60 sec


 Induction B->A
 --------------
 E2ind[B->A](unc) =             0.00298873     (  0.29887273E-02)
 E2ind[B->A] =                 -0.00111104     ( -0.11110376E-02)

 Induction A->B
 --------------
 E2ind[A->B](unc) =            -8.84364231     ( -0.88436423E+01)
 E2ind[A->B] =                 -6.34573633     ( -0.63457363E+01)

 E2ind
 -----
 E2ind =                       -6.34684737

 CPU time for E2ind:          119.28 sec


 E2exch-disp
 -----------
 CPU time for terms 1-5:     1477.88 sec
 CPU time for terms 6-8:     1309.75 sec
 CPU time for terms 9-12:      10.31 sec
 E2exch-disp(unc) =             0.08689602
 E2exch-disp =                 -0.00066536

 CPU time for E2exch-disp:   2806.44 sec


 E2exch-ind
 ----------
 NTB,NT=                  1129                  1129
 E2exch-ind(A<-B) =             0.00157756
 NTB,NT=                  1129                  1129
 E2exch-ind(B<-A) =             0.71706508
 E2exch-ind =                   0.71864264

 CPU time for E2exch-ind:    3608.35 sec




 ===========
 IMW Results
 ===========
                           [mH]                                            [kcal/mol]      [kJ/mol]
 E1pol                 869.49952766          (  0.86949953E+03)            545.6188       2282.8710
 E1exch                 82.24709043          (  0.82247090E+02)             51.6108        215.9397
 E1exch(S2)             81.31500765          (  0.81315008E+02)             51.0259        213.4926
 E2ind(unc)          -8840.65358441          ( -0.88406536E+04)          -5547.5897     -23211.1360
 E2ind               -6346.84736832          ( -0.63468474E+04)          -3982.7038     -16663.6478
 E2ind-exch            718.64263869          (  0.71864264E+03)            450.9547       1886.7962
 E2disp(unc)            -9.22597267          ( -0.92259727E+01)             -5.7894        -24.2228
 E2disp                 -4.58536748          ( -0.45853675E+01)             -2.8774        -12.0389
 E2disp-exch(unc)       86.89602448          (  0.86896024E+02)             54.5280        228.1455
 E2disp-exch            -0.66535869          ( -0.66535869E+00)             -0.4175         -1.7469

 E1tot                 951.74661809          (  0.95174662E+03)            597.2296       2498.8107
 E2tot               -5633.45545580          ( -0.56334555E+04)          -3535.0440     -14790.6373
 E1tot+E2tot         -4681.70883771          ( -0.46817088E+04)          -2937.8144     -12291.8266


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      24     5165.39       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700     2541     2542   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   
                                         1003     1800     2541(1)  2542(1)
                                         BASIS    GRID   

              2       9      236.33       700     1000     2100     2101     2102     1003     1800     2104     2105   
                                         GEOM     BASIS     RHF      RHF      RHF     BASIS    GRID      RKS      RKS  

              4       8     5044.02      2401     2501     2402     2502     2601     2602     3301     3302   
                                         J(A)     K(A)     J(B)     K(B)     W(A)     W(B)    CPC(A)   CPC(B)    

 PROGRAMS   *        TOTAL      SAPT      GRID      SAPT        KS       INT      SAPT        KS       INT      SAPT      SAPT
 CPU TIMES  *    266819.04  47232.05      4.39      4.35   1553.63      8.94      4.39 189144.00      8.76  21762.47      4.15
 REAL TIME  *    348021.80 SEC
 DISK USED  *        35.87 GB      
 SF USED    *        65.64 GB      
 GA USED    *        11.45 MB       (max)      11.39 MB       (current)
 **********************************************************************************************************************************
 DHF              =        -2.50750885 KCAL/MOL

        DF-KS           DF-KS           DF-HF           DF-HF           DF-HF   
    -76.36496351  -4143.68764146    -76.04407157  -4942.48560965  -5018.53644927
 **********************************************************************************************************************************
 Variable memory released
