
 Primary working directories:    /tmp/a283208
 Secondary working directories:  /tmp/a283208

 blaslib=default         
 mxmblk= 32  mxmbln= 32  ncache= 65536  mindgm= 32  mindgv= 32  mindgc= 24  mindgl=  8  mindgr=  4  noblas=0  nroll=2  minvec=7
 default implementation of scratch files=df  

 Including file /usr/local/sys/molpro/molpro2002.6_patched_2003-07-22/bin/molproi.rc
 ***,ethan
 memory,50,m
  
 geomtyp=xyz
 geometry={nosym;noorient;angstrom
 8
 ethan
  C         .000000     .000050    -.762189
  C         .000000    -.000050     .762189
  H         .000000   -1.018767    1.157182
  H        -.882213     .509270    1.157282
  H         .882213     .509270    1.157282
  H        -.882213    -.509270   -1.157282
  H         .882213    -.509270   -1.157282
  H         .000000    1.018767   -1.157182
 }
 basis=sto-3g
  
 gdirect
 hf
                                                                                 !lmp2;multp
 lmp2
 optg

 Variables initialized (303), CPU time= 0.01 sec
 Default parameters read. Elapsed time= 0.03 sec
 Checking input...
 Passed
1


                                         ***  PROGRAM SYSTEM MOLPRO  ***
                                      Copyright, University of Birmingham, 1997

                                    Version 2002.6 linked 23 Jul 2003 14:39:32


 **********************************************************************************************************************************
 LABEL *   ETHAN                                                                         
 Linux-2.4.27-pre1/lxsrv1(i686) 32 bit version                                           DATE:  15-Jul-04         TIME: 16:53:34  
 **********************************************************************************************************************************

 Installed patches: dft_orbital_hi enest_dummy fujitsu-ssl2 fujitsu_conf modelopt molden_orbital_normalization
                    mpputil mxm_fujitsu nec_parse patcher_printf readop_multipole_np
 **********************************************************************************************************************************
 SETTING GEOMTYP        =    XYZ
 SETTING BASIS          =    STO-3G

 Variable memory set to   50000000 words,  buffer space   230000 words



 Using spherical harmonics

 Library entry C      S STO-3G               selected for orbital group  1
 Library entry C      P STO-3G               selected for orbital group  1
 Library entry H      S STO-3G               selected for orbital group  2

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  C       6.00    0.000000000    0.000094486   -1.440328362
   2  C       6.00    0.000000000   -0.000094486    1.440328362
   3  H       1.00    0.000000000   -1.925190476    2.186756899
   4  H       1.00   -1.667140834    0.962380754    2.186945872
   5  H       1.00    1.667140834    0.962380754    2.186945872
   6  H       1.00   -1.667140834   -0.962380754   -2.186945872
   7  H       1.00    1.667140834   -0.962380754   -2.186945872
   8  H       1.00    0.000000000    1.925190476   -2.186756899

 Bond lengths in Bohr (Angstrom)

  1--2  2.880656729   1--6  2.064740868   1--7  2.064740868   1--8  2.064739725   2--3  2.064739725
       (1.524378003)       (1.092613893)       (1.092613893)       (1.092613288)       (1.092613288)

  2--4  2.064740868   2--5  2.064740868
       (1.092613893)       (1.092613893)

 Bond angles

  1--2--3  111.19685124   1--2--4  111.19682543   1--2--5  111.19682543   2--1--6  111.19682543

  2--1--7  111.19682543   2--1--8  111.19685124   3--2--4  107.69183623   3--2--5  107.69183623

  4--2--5  107.69184945   6--1--7  107.69184945   6--1--8  107.69183623   7--1--8  107.69183623

 NUCLEAR CHARGE:                   18
 NUMBER OF PRIMITIVE AOS:          48
 NUMBER OF SYMMETRY AOS:           48
 NUMBER OF CONTRACTIONS:           16   (  16A   )
 NUMBER OF CORE ORBITALS:           2   (   2A   )
 NUMBER OF VALENCE ORBITALS:       14   (  14A   )


 NUCLEAR REPULSION ENERGY   42.26949206


 Eigenvalues of metric

         1 0.207E+00 0.250E+00 0.350E+00 0.350E+00 0.391E+00 0.391E+00 0.414E+00 0.960E+00


 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18        3.04       600      500      700      960      900      950      970     1000     1100     1400   
                                        BASINP     VAR     GEOM    ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T 
                                         1410     1200     1210     1080     1600      129     1650     1700   
                                           V       H0       H01     AOSYM     SMH      P2S    MOLCAS    OPER   

 PROGRAMS   *        TOTAL       INT
 CPU TIMES  *         0.18      0.04
 REAL TIME  *         0.29 SEC
 DISK USED  *         3.54 MB
 **********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL)       Authors: W. Meyer, H.-J. Werner


 NUMBER OF ELECTRONS:       9+    9-
 CONVERGENCE THRESHOLDS:    1.00E-06 (Density)    1.00E-07 (Energy)
 INTEGRAL THRESHOLDS:       1.00E-08 (Initial)    1.00E-11 (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.  Occupancy:    9
 Molecular orbital dump at record        2100.2

 Direct Fock-matrix evaluation.        Authors: Roland Lindh & Martin Schuetz (1993/96)

 Integral Threshold:                  0.1D-07
 Threshold for writing integrals:     0.1D-06
 Prescreening on density matrix:        ON 
 Calculation will be performed fully direct        

 ITERATION   DDIFF            GRAD            ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS   CPU(IT)  CPU(TOT)
    1      0.000D+00      0.000D+00       -78.28465648    134.816156   0.000000   0.000000   0.000000    0      1.4      2.2   diag
    2      0.000D+00      0.228D-01       -78.30467088    135.729306   0.000000   0.000000   0.000000    1      0.7      3.0   diag
    3      0.255D-01      0.432D-02       -78.30576605    135.541377   0.000000   0.000000   0.000000    2      0.7      3.6   diag
    4      0.659D-02      0.883D-03       -78.30580359    135.587137   0.000000   0.000000   0.000000    3      0.7      4.3   diag
    5      0.141D-02      0.552D-04       -78.30580402    135.584369   0.000000   0.000000   0.000000    4      0.6      4.9   diag
    6      0.829D-04      0.423D-05       -78.30580426    135.584394   0.000000   0.000000   0.000000    5      0.6      5.6   diag

 Reducing integral threshold to 1.00D-11, restarting DIIS

    7      0.520D-05      0.248D-06       -78.30580332    135.584390   0.000000   0.000000   0.000000    1      0.8      6.4   diag
    8      0.246D-06      0.254D-06       -78.30580332    135.584394   0.000000   0.000000   0.000000    2      0.8      7.2   diag
    9      0.131D-06      0.103D-06       -78.30580332    135.584398   0.000000   0.000000   0.000000    0      0.7      8.0   diag

 Final occupancy:   9

 !RHF STATE 1.1 ENERGY                -78.30580332
 Nuclear energy                        42.26949206
 One-electron energy                 -188.36749429
 Two-electron energy                   67.79219891
 Virial quotient                       -1.00837348
 !RHF STATE 1.1 DIPOLE MOMENTS:         0.00000000    -0.00000001     0.00000006


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18        3.04       600      500      700      960      900      950      970     1000     1100     1400   
                                        BASINP     VAR     GEOM    ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T 
                                         1410     1200     1210     1080     1600      129     1650     1700   
                                           V       H0       H01     AOSYM     SMH      P2S    MOLCAS    OPER   

              2       3        0.27       700     1000     2100   
                                         GEOM     BASIS     RHF  

 PROGRAMS   *        TOTAL    HF-SCF       INT
 CPU TIMES  *         8.15      7.97      0.04
 REAL TIME  *         9.14 SEC
 DISK USED  *         3.63 MB
 **********************************************************************************************************************************


1PROGRAM * MP2 (Closed-shell)     Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992,  U. Schumann, 2001

                    Integral-direct implementation by R. Lindh, M. Schuetz, and H.-J. Werner, 1997

                              Local implementation by C. Hampel and H.-J. Werner, 1996
                                    M. Schuetz, G. Hetzer, and H.-J. Werner, 1999

 Convergence thresholds:  THRVAR = 1.00D-12  THRDEN = 1.00D-08

 Number of core orbitals:           2 (   2 )
 Number of closed-shell orbitals:   7 (   7 )
 Number of external orbitals:       7 (   7 )

 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)

 Basis function type restrictions activated in redundancy check

 Ordering localized MOs according to charge centroids

 Local correlation treatment
 ===========================

 LOCAL=4  IBASO=1  IDLEIG=1  IDLCOR=2  MAXL=0  DELSHL=1  SKIPD=3  LOCSNG=0  LOCMUL=0  MERGEDOM=0  SELECT=0  NONORM= 2  CDELMIN=0.10

 Thresholds:

 THRLOC=1.00D-06 (Domain redundancy check)
 THRORB=1.00D-06 (Norm of projected orbitals)
 THRMP2=1.00D-08 (Neglect of small Fock matrix elements)

 Orbital domain selection criteria:

 CHGFRAC=  0.980   CHGMIN=   0.010   CHGMINH=  0.030   CHGMAX=  0.400

 Weak and distant pair selectrion criteria:

 WEAKPAIR= 1.000   DISTPAIR= 0.000   VERYDIST= 0.000

 Ranking of atoms according to Loewdin charges

 Orbital domains

   Orb.   Atom    Charge       Crit.
   3.1    1 C      1.03        0.00
          6 H      0.97        0.99
   4.1    1 C      1.03        0.00
          7 H      0.97        0.99
   5.1    1 C      1.03        0.00
          8 H      0.97        0.99
   6.1    1 C      1.00        0.00
          2 C      1.00        0.99
   7.1    2 C      1.03        0.00
          3 H      0.97        0.99
   8.1    2 C      1.03        0.00
          4 H      0.97        0.99
   9.1    2 C      1.03        0.00
          5 H      0.97        0.99

 Number of weak pairs:            9     Rmin=      2.881

 Deleting projected core orbital    1.1 (C  1s)   Norm=  0.16D-01
 Deleting projected core orbital    6.1 (C  1s)   Norm=  0.16D-01

 Number of orbital pairs:        28
 Number of operators K(kl):      28
 Number of operators J(kl):      28

 Average pair domain sizes:       9    (strong pairs:   8, weak pairs:  12, distant pairs:   0)
 Number of redundant orbitals:   84

 Largest S-eigenvalue of redundant functions:  0.3609D-16   Pair:  11  Symmetry: 1
 Smallest S-eigenvalue of domains              0.2293D-03   Pair:  16  Symmetry: 1

 Number of correlated orbitals:                  7
 Number of weak pair functions:                  9  (treated by MP2)
 Number of strong pair functions:               19
 Total number of pair functions:                28
 Number of singly external local CSFs:          46
 Number of doubly external local CSFs:        2497 (all pairs)      1201 (strong pairs)      1296 (weak pairs)
 Total number of local CSFs:                  2544 (all pairs)      1248 (strong pairs)

 Length of J-op  integral file:      0.04 MB
 Length of K-op  integral file:      0.08 MB

 Integral thresholds in DTRAF:             1.0D-08 (AO)    1.0D-08 (SO)    1.0D-08 (PROD)

 Paging enabled
 Number of operators formed in this pass:        28

 Memory needed by dtraf:                   1.06 MW
 Disk space for bucket sort:               0.03 MW

 D2EXT transformation finished. Total time:       0.12 sec (Integrals:    0.00 sec, Transformation:     0.11 sec)

 Minimum memory for LMP2:      0.01 MW, used:      0.02 MW

 Threshold for neglect of couplings:    0.10D-07     LMP2ALGO= 1   DYNAMIC=1

 ITER.       NORM       CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE      VAR         THR       CPU         
   1      1.03899506    -0.10453315   -78.41033646    -0.10453315    0.39D-01    0.10D-04     0.00
   2      1.04008306    -0.10543225   -78.41123557    -0.00089910    0.38D-03    0.10D-04     0.01
   3      1.04078087    -0.10636764   -78.41217096    -0.00093539    0.58D-05    0.10D-04     0.01
   4      1.04076846    -0.10635141   -78.41215473     0.00001623    0.11D-07    0.10D-06     0.02
   5      1.04076815    -0.10635098   -78.41215430     0.00000042    0.16D-10    0.10D-07     0.02
   6      1.04076817    -0.10635101   -78.41215432    -0.00000002    0.52D-13    0.10D-07     0.03
   7      1.04076817    -0.10635101   -78.41215433     0.00000000    0.88D-16    0.10D-07     0.04

 Computing Hylleraas functional

   8      1.04076817    -0.10635101   -78.41215433     0.00000000    0.00D+00    0.10D-07     0.04

 CPU TIME FOR ITERATIVE MP2:    0.04 SEC

 MP2 energy of weak pairs:             -0.00240206


 Norm of t2 vector:      0.04076817      P-energy:    -0.10635101

 MP2 energy of weak pairs:             -0.002402058322

 Reference energy                     -78.305803317622
 Correlation energy                    -0.106351007396
 !LMP2 ENERGY                         -78.412154325018

 Integral thresholds in D3EXT:                   1.0D-08 (AO)    1.0D-08 (SO)    1.0D-08 (PROD)

 Memory needed by D3EXTcen:                        0.01 MW
 lenghth of MOCP list before and after adjust:      448      274
 lenghth of MOC list before and after adjust:       56       56
 Number of Q3 integrals generated overall:       23.781 KW

 D3EXT transformation finished. Total time:       0.25 sec (Integrals:    0.21 sec, Transformation:     0.04 sec)

 K(T)L via DTRAF/3EXT in       0.25 sec CPU time


 Solving coupled perturbed localization equations

 Number of orbital parameters:            21
 Norm of right-hand side:               0.4962D-05
 Gradient of localization functional:   0.6404D-09

 Starting Coupled-perturbed Hartree-Fock, convergence threshold= 1.0D-06

 ITER   MIC  DIIS    VAR       VARC       CPU
   1     0     1  0.22D-02  0.52D-03      0.1
   2     2     2  0.91D-04  0.73D-05      0.2
   3     2     3  0.77D-06  0.27D-07      0.2

 CPHF convergence reached in  3 macroiterations and    4 microiterations.   Accuracy: 7.7091D-07

 Dipole moment expectation values:      0.00000000    -0.00000001     0.00000006
 Orbital relaxation contribution:       0.00000000     0.00000000     0.00000000
 !LMP2 dipole moments:                  0.00000000    -0.00000001     0.00000006

 CPU-time for density and lagrangian:                  1.42 sec
 CPU-time for coupled-perturbed hartree-fock:          0.20 sec

 LMP2 Gradient info saved on record         5200.1


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20        3.17       600      500      700      960      900      950      970     1000     1100     1400   
                                        BASINP     VAR     GEOM    ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T 
                                         1410     1200     1210     1080     1600      129     1650     1700     1380     5200   
                                           V       H0       H01     AOSYM     SMH      P2S    MOLCAS    OPER     JKOP     LMP2   

              2       3        0.27       700     1000     2100   
                                         GEOM     BASIS     RHF  

 PROGRAMS   *        TOTAL      LMP2    HF-SCF       INT
 CPU TIMES  *        10.25      2.10      7.97      0.04
 REAL TIME  *        11.37 SEC
 DISK USED  *         5.00 MB
 **********************************************************************************************************************************


 STARTING GEOMETRY OPTIMIZATION FOR MP2                             

 CONVERGENCE THRESHOLDS: 0.300D-03 (STEP) 0.300D-03 (GRADIENT) 0.100D-05 (ENERGY)
 MAX. NUMBER OF STEPS:          50

 *** Long output written to logfile /afs/lrz-muenchen.de/home/a/a283208/molpro/lmp2/ethan-optg.log ***


 Making model hessian for cartesian coordinates

 Quadratic Steepest Descent - Minimum Search

 Optimization point  1

 Variable                      Last           Current        Next           Gradient       Hessian
 E(MP2) / Hartree            0.00000000   -78.41215433     0.00000000
 X1 / ANGSTROM               0.00000000     0.00000000     0.00000000     0.00000000     0.00000000
 Y1 / ANGSTROM               0.00000000     0.00005000     0.00005065    -0.00000070     0.00000000
 Z1 / ANGSTROM               0.00000000    -0.76218900    -0.77441553     0.02574998     0.00000000
 X2 / ANGSTROM               0.00000000     0.00000000     0.00000000     0.00000000     0.00000000
 Y2 / ANGSTROM               0.00000000    -0.00005000    -0.00005066     0.00000070     0.00000000
 Z2 / ANGSTROM               0.00000000     0.76218900     0.77441554    -0.02574999     0.00000000
 X3 / ANGSTROM               0.00000000     0.00000000     0.00000000     0.00000000     0.03376591
 Y3 / ANGSTROM               0.00000000    -1.01876700    -1.02954799     0.01595755     0.15221942
 Z3 / ANGSTROM               0.00000000     1.15718200     1.16823380    -0.00482694     0.15221972
 X4 / ANGSTROM               0.00000000    -0.88221300    -0.89154852     0.01381851     0.24070299
 Y4 / ANGSTROM               0.00000000     0.50927000     0.51465939    -0.00797786     0.31941593
 Z4 / ANGSTROM               0.00000000     1.15728200     1.16833492    -0.00482824     0.31941616
 X5 / ANGSTROM               0.00000000     0.88221300     0.89154852    -0.01381851     0.49280193
 Y5 / ANGSTROM               0.00000000     0.50927000     0.51465939    -0.00797786     0.49280276
 Z5 / ANGSTROM               0.00000000     1.15728200     1.16833491    -0.00482824     0.55433025
 X6 / ANGSTROM               0.00000000    -0.88221300    -0.89154852     0.01381851     0.55433063
 Y6 / ANGSTROM               0.00000000    -0.50927000    -0.51465939     0.00797786     0.75104857
 Z6 / ANGSTROM               0.00000000    -1.15728200    -1.16833492     0.00482825     1.38547436
 X7 / ANGSTROM               0.00000000     0.88221300     0.89154852    -0.01381851     2.71798117
 Y7 / ANGSTROM               0.00000000    -0.50927000    -0.51465939     0.00797786     4.18974607
 Z7 / ANGSTROM               0.00000000    -1.15728200    -1.16833492     0.00482824     4.18974989
 X8 / ANGSTROM               0.00000000     0.00000000     0.00000000     0.00000000     4.60071815
 Y8 / ANGSTROM               0.00000000     1.01876700     1.02954798    -0.01595754     4.60072249
 Z8 / ANGSTROM               0.00000000    -1.15718200    -1.16823380     0.00482694     5.00479647
 Convergence:                0.00000000  (line search)     0.07858121  (total)

 CPU FOR INTEGRALS:          0.0 SEC
 CPU FOR HF-SCF  :           5.2 SEC

 ERROR IN POSINP: CODE MP2      NOT FOUND
 CURRENT STACK:      MAIN
