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A Typical MOLPRO Output File


The very first thing MOLPRO does is echo the input file to the output file, and list the location of the working directory:

 Primary working directories:    /scr1/zipse
 Secondary working directories:  /scr1/zipse

 CPU=P4 2799.235:2799.235 MHz
 Using default tuning parameters for atlas_p4
 mxmblk= 64  mxmbln= 64  ncache=  65536  mindgm= 27  mindgv=180  mindgc=  8  mindgl=  8  mindgr= 12  noblas=0  nroll=2  minvec=7
 default implementation of scratch files=df  

 ***,acet34b
 memory,128,M
 GEOMETRY
 UNITS=ANGSTROM
  
  C,0,0.1919268647,0.2072859957,-1.3789010049
  C,0,0.0967723243,-0.0274582322,0.04410443
  O,0,1.0336868467,-0.3455167,0.7638314734
  O,0,-1.1693183348,0.142245749,0.5287556409
  H,0,-1.1272934512,-0.0363554656,1.4815911115
  H,0,1.1633382061,0.0952554144,-1.8527029152
  H,0,-0.6831879848,0.4883010784,-1.9608056609
  
 ENDG
  
 BASIS=6-31+G*
 int,cart;
 {rhf;
 wf,31,1,1;}
  
 uccsd(t);
 ---

 Variables initialized (517), CPU time= 0.02 sec
 Commands  initialized (293), CPU time= 0.02 sec, 434 directives.
 Default parameters read. Elapsed time= 0.10 sec
 Checking input...
 Passed
Actual program output specific to a certain calculation starts with a statement of the program version, system software (here Linux), and the current date.

                                         ***  PROGRAM SYSTEM MOLPRO  ***
                         Copyright, University College Cardiff Consultants Limited, 2004

                                    Version 2006.1 linked 28 Mar 2007 20:15:08

 **********************************************************************************************************************************
 LABEL *   acet34b                                                                       
 Linux-2.4.20-8bigmem/moritz(i686) 32 bit version (pgf7.0-2/atlas)                       DATE:   3-Apr-07         TIME: 10:59:27  
 **********************************************************************************************************************************

 Patch level:      48
 **********************************************************************************************************************************
The program then assigns basis functions to all centers of the system:
 Variable memory set to  128000000 words,  buffer space   230000 words

 SETTING BASIS          =    6-31+G*

 Using cartesian basis functions

 Library entry C      S 6-31G                selected for orbital group  1
 Library entry C      S 6-31++G              selected for orbital group  1
 Library entry C      P 6-31G                selected for orbital group  1
 Library entry C      P 6-31++G              selected for orbital group  1
 Library entry C      D 6-31G*               selected for orbital group  1
 Library entry O      S 6-31G                selected for orbital group  2
 Library entry O      S 6-31++G              selected for orbital group  2
 Library entry O      P 6-31G                selected for orbital group  2
 Library entry O      P 6-31++G              selected for orbital group  2
 Library entry O      D 6-31G*               selected for orbital group  2
 Library entry H      S 6-31G                selected for orbital group  3
Integral calculations are then performed by the subprogram "SEWARD". The output also includes details on the point group symmetry of the system (here only C1), and important program statistics such as the disk space used for the integrals. The example chosen here includes 82 basis functions listed as "NUMBER OF CONTRACTIONS".
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
 NUCLEAR CHARGE:                   31
 NUMBER OF PRIMITIVE AOS:         140
 NUMBER OF SYMMETRY AOS:          140
 NUMBER OF CONTRACTIONS:           82   (  82A   )
 NUMBER OF CORE ORBITALS:           4   (   4A   )
 NUMBER OF VALENCE ORBITALS:       19   (  19A   )


 NUCLEAR REPULSION ENERGY  112.99890383


 Eigenvalues of metric

         1 0.198E-03 0.246E-02 0.378E-02 0.497E-02 0.569E-02 0.768E-02 0.165E-01 0.181E-01


 Contracted 2-electron integrals neglected if value below      1.0D-11
 AO integral compression algorithm  1   Integral accuracy      1.0D-11

     31.457 MB (compressed) written to integral file ( 55.2%)


 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:    5791906.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   1  SEGMENT LENGTH:    5791906      RECORD LENGTH: 524288

 Memory used in sort:       6.35 MW

 SORT1 READ    7155537. AND WROTE    5703385. INTEGRALS IN   17 RECORDS. CPU TIME:     0.25 SEC, REAL TIME:     0.82 SEC
 SORT2 READ    5703385. AND WROTE    5791906. INTEGRALS IN  120 RECORDS. CPU TIME:     0.95 SEC, REAL TIME:     1.37 SEC

 FILE SIZES:   FILE 1:   32.8 MBYTE,  FILE 4:   71.3 MBYTE,   TOTAL:  104.2 MBYTE

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       26.68       500      610      700      900      950      970     1000     1100     1400     1410
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS      S        T        V
                                         1200     1210     1080     1600      129      960     1650     1300     1700
                                          H0       H01     AOSYM     SMH      P2S    ABASIS   MOLCAS    ERIS     OPER

 PROGRAMS   *        TOTAL       INT
 CPU TIMES  *         3.67      3.41
 REAL TIME  *         6.90 SEC
 DISK USED  *       104.55 MB
 **********************************************************************************************************************************
The ROHF calculations are performed next. The system chosen here contains 16 alpha and 15 beta electrons. The converged Hartree-Fock energy is given as "!RHF STATE 1.1 ENERGY" and amounts here to -227.183664603044 au.
1PROGRAM * RHF-SCF (OPEN SHELL)       Authors: W. Meyer, H.-J. Werner


 NUMBER OF ELECTRONS:      16+   15-    SPACE SYMMETRY=1    SPIN SYMMETRY=Doublet
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.00E-07 (Energy)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                 -0.30 (CLOSED)  0.00 (OPEN)




 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -194.70341767    543.221484   0.240613   3.472391 -19.726538    0
    2      0.000D+00      0.912D-01      -205.70977778    425.555381   4.160842  -5.239402  24.635861    0
    3      0.262D+00      0.113D+00      -203.49884498    469.567681  -5.932069   6.656123 -30.565019    1
    4      0.206D+00      0.119D+00      -170.54446032    391.384480   0.008425 -10.268499  57.518760    1
    5      0.851D+00      0.185D+00      -222.21981001    385.088637   7.221321  -2.785134   7.416732    2
    6      0.786D+00      0.629D-01      -226.20662925    392.385294  -3.378248   0.893476  -1.175755    3
    7      0.172D+00      0.379D-01      -227.07494994    390.439048  -0.995882   0.422859  -1.240051    4
    8      0.170D-01      0.105D-01      -227.16395707    388.857744  -0.789754   0.325040  -0.925686    5
    9      0.895D-02      0.393D-02      -227.18166853    388.521339  -0.577071   0.230761  -0.638627    6
   10      0.529D-02      0.909D-03      -227.18315485    388.434518  -0.548008   0.214802  -0.582173    7
   11      0.214D-02      0.475D-03      -227.18358242    388.477289  -0.553403   0.215066  -0.577535    8
   12      0.112D-02      0.167D-03      -227.18366046    388.474613  -0.560004   0.216155  -0.576154    9
   13      0.492D-03      0.347D-04      -227.18366429    388.476238  -0.561316   0.216237  -0.575129    8
   14      0.112D-03      0.121D-04      -227.18366458    388.475167  -0.560944   0.216048  -0.574490    7
   15      0.429D-04      0.293D-05      -227.18366460    388.475359  -0.560949   0.216028  -0.574371    7
   16      0.875D-05      0.103D-05      -227.18366460    388.475340  -0.560933   0.216019  -0.574340    0

 Final alpha occupancy:  16
 Final beta  occupancy:  15

 !RHF STATE 1.1 ENERGY               -227.183664603044
 Nuclear energy                       112.99890383
 One-electron energy                 -534.42023858
 Two-electron energy                  194.23767015
 Virial quotient                       -1.00341724
 !RHF STATE 1.1 DIPOLE MOMENT          -0.56093299     0.21601898    -0.57433990
 Dipole moment /Debye                  -1.42565606     0.54902952    -1.45973081


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       26.68       500      610      700      900      950      970     1000     1100     1400     1410
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS      S        T        V
                                         1200     1210     1080     1600      129      960     1650     1300     1700
                                          H0       H01     AOSYM     SMH      P2S    ABASIS   MOLCAS    ERIS     OPER

              2       3        0.38       700     1000     2100
                                         GEOM     BASIS     RHF

 PROGRAMS   *        TOTAL       RHF       INT
 CPU TIMES  *         8.04      4.35      3.41
 REAL TIME  *        12.50 SEC
 DISK USED  *       104.55 MB
 **********************************************************************************************************************************
After converging the SCF calculation, the next call goes to the coupled cluster program. The correlation energy calculations will by default be performed excluding the core electrons. The lowest four occupied MOs closely correspond to the 1s atomic orbitals of the four non-hydrogen atoms in the systems, representing the excluded core orbitals. The remaining 12 alpha and 11 beta electrons can be sorted into 11 "closed-shell orbitals" and one "active orbital". The remaining 66 empty (virtual) orbitals are listed here as "external orbitals". The "Reference energy" given in the RESULTS section corresponds to the Hartree-Fock energy (here: -227.183664603044 au), and the full CCSD(T) energy appears at the end of the RESULTS section as " !RHF-UCCSD(T) STATE 1.1 ENERGY" (here: -227.823127746564 au).
1PROGRAM * CCSD (Unrestricted open-shell coupled cluster)     Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992


 Convergence thresholds:  THRVAR = 1.00D-10  THRDEN = 1.00D-06

 CCSD(T)     terms to be evaluated (factor= 1.000)


 Number of core orbitals:           4 (   4 )
 Number of closed-shell orbitals:  11 (  11 )
 Number of active  orbitals:        1 (   1 )
 Number of external orbitals:      66 (  66 )

 Number of N-1 electron functions:              23
 Number of N-2 electron functions:             253
 Number of singly external CSFs:              1541
 Number of doubly external CSFs:            868923
 Total number of CSFs:                      870464

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

 Reference energy:                   -227.18366460

 ITER.       NORM       CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE        DEN1      VAR(S)    VAR(P)  DIIS     TIME
   1      1.18610703    -0.59668400  -227.78034860    -0.59668400    -0.01856366  0.62D-02  0.34D-02  0  0    37.10
   2      1.20317499    -0.61278299  -227.79644760    -0.01609900    -0.00244402  0.36D-03  0.79D-03  0  0    69.99
   3      1.21073563    -0.61572605  -227.79939065    -0.00294305    -0.00061867  0.41D-03  0.11D-03  1  1   102.91
   4      1.21609017    -0.61834439  -227.80200900    -0.00261835    -0.00018547  0.59D-04  0.61D-04  2  2   136.04
   5      1.22089566    -0.61959553  -227.80326013    -0.00125114    -0.00002741  0.28D-04  0.35D-05  3  3   168.99
   6      1.22223976    -0.61962594  -227.80329054    -0.00003040    -0.00000795  0.66D-05  0.14D-05  4  4   202.95
   7      1.22320330    -0.61972035  -227.80338495    -0.00009441    -0.00000201  0.22D-05  0.24D-06  5  5   236.76
   8      1.22357007    -0.61976542  -227.80343002    -0.00004507    -0.00000060  0.53D-06  0.85D-07  6  6   269.81
   9      1.22370683    -0.61975615  -227.80342076     0.00000926    -0.00000017  0.17D-06  0.24D-07  6  1   302.31
  10      1.22379428    -0.61977242  -227.80343702    -0.00001626    -0.00000004  0.28D-07  0.61D-08  6  2   334.54
  11      1.22379863    -0.61976765  -227.80343225     0.00000477    -0.00000001  0.43D-08  0.11D-08  6  3   367.23
  12      1.22381742    -0.61977046  -227.80343506    -0.00000281     0.00000000  0.11D-08  0.31D-09  6  4   401.26
  13      1.22381206    -0.61976971  -227.80343431     0.00000075     0.00000000  0.31D-09  0.46D-10  6  5   434.86
  14      1.22381519    -0.61976977  -227.80343438    -0.00000007     0.00000000  0.36D-10  0.15D-10  6  6   467.82

 Norm of t1 vector:      0.02176747      S-energy:    -0.00336448      T1 diagnostic:  0.01955591
                                                                       D1 diagnostic:  0.05723234
 Norm of t2 vector:      0.20204772      P-energy:    -0.61640529
                                         Alpha-Beta:  -0.47480400
                                         Alpha-Alpha: -0.07595277
                                         Beta-Beta:   -0.06564853

 Singles amplitudes (print threshold =  0.500E-01):

         I         SYM. A    A   T(IA) [Beta-Beta]

         7         1         1      0.06375451
         7         1        10      0.06027863

 Spin contamination      0.00298677

 Memory could be reduced to  11.0 Mword without degradation in triples
 
 RESULTS
 =======
 !RHF-UCCSD STATE 1.1 ENERGY         -227.803434377048
 !RHF-UCCSD[T] ENERGY                -227.825418457874     (Triples contribution  -0.02198408)
 !RHF-UCCSD-T ENERGY                 -227.822413676528     (Triples contribution  -0.01897930)

 Reference energy                    -227.183664603044
 Correlation energy                    -0.639463143520
 RHF-UCCSD(T) triples contribution     -0.019693369516
 !RHF-UCCSD(T) STATE 1.1 ENERGY      -227.823127746564

 Program statistics:

 Available memory in ccsd:               127999900
 Min. memory needed in ccsd:               2603016
 Max. memory used in ccsd:                 3675620
 Max. memory used in cckext:               3731069 (14 integral passes)
 Max. memory used in cckint:               4680004 ( 1 integral passes)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       26.68       500      610      700      900      950      970     1000     1100     1400     1410
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS      S        T        V
                                         1200     1210     1080     1600      129      960     1650     1300     1700
                                          H0       H01     AOSYM     SMH      P2S    ABASIS   MOLCAS    ERIS     OPER

              2       3        0.38       700     1000     2100
                                         GEOM     BASIS     RHF

 PROGRAMS   *        TOTAL  UCCSD(T)       RHF       INT
 CPU TIMES  *       708.42    700.36      4.35      3.41
 REAL TIME  *       732.31 SEC
 DISK USED  *       308.61 MB
 **********************************************************************************************************************************
At the end of the output file a list of all converged energy calculations is given:
        UCCSD(T)        RHF-SCF
   -227.82312775   -227.18366460
 **********************************************************************************************************************************
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