Running MOLPRO quantum chemistry package

Input
Data could be edited and re-submitted
Enter password:
Output
  ***,Ne                                                                        !A title
 geometry={Ne}
 basis=aug-cc-pVDZ
 HF                                                                             !closed-shell scf
 orbprint,1
 MP4
 FCI
1


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

                                    Version 2000.1 linked 16 Oct 2001 10:58:22


 **********************************************************************************************************************************
 LABEL *   DDD
 IRIX64-6.5/sgi12(IP30)    32 bit Version                                                DATE:  10-Nov-03         TIME: 14:22:16
 **********************************************************************************************************************************

 Installed patches: alphaconf2 alphalinux1 aug_cc_pvtz basisinput bccd casvb1
                    cc_libmol ccsdt2 cicon-fix citation citrdm citrdm_alpha2
                    configure cray cray2 crayf902 craysv1 decfci
                    dft_opt doc3 dtraffix expec2 fciopt fix631g3
                    fujitsu fujitsuf90 fujitsunew2 fujitsuvec getmachine1 hfopen
                    ibm_license ibmconfg1 ibmconfg2 intface libmolc2 licence_dec3
                    licenser-dec2 linuxeom1 masses4 mckinley mudet mxs
                    nrstrc nufcpu openmp optconical parse3 primepower2
                    procedures2 rhffreq1 sgiconf1 srcmakepath1 table tripudec

 **********************************************************************************************************************************
 SETTING R              =         1.25597212  ANG
 SETTING THETA          =       104.00000000
 SETTING BASIS          =    AUG-CC-PVDZ

 Variable memory set to   69910528 words,  buffer space   158000 words



 Using spherical harmonics

 Library entry Ne   S aug-cc-pVDZ          selected for orbital group  1
 Library entry Ne   P aug-cc-pVDZ          selected for orbital group  1
 Library entry Ne   D aug-cc-pVDZ          selected for orbital group  1

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

 Geometry written to block  1 of record 700

 Orientation using atomic masses
 Molecule type: Atom
 Symmetry elements: X,Y,Z
 Rotational constants:       0.0000000      0.0000000      0.0000000 GHz

 Point group  D2h



 ATOMIC COORDINATES

 NR  ATOM  CHARGE       X              Y              Z

   1  NE   10.00    0.000000000    0.000000000    0.000000000

 NUCLEAR CHARGE:                   10
 NUMBER OF PRIMITIVE AOS:          37
 NUMBER OF SYMMETRY AOS:           35
 NUMBER OF CONTRACTIONS:           23   (   8Ag  +   3B3u +   3B2u +   2B1g +   3B1u +   2B2g +   2B3g +   0Au  )
 NUMBER OF CORE ORBITALS:           1   (   1Ag  +   0B3u +   0B2u +   0B1g +   0B1u +   0B2g +   0B3g +   0Au  )
 NUMBER OF VALENCE ORBITALS:        4   (   1Ag  +   1B3u +   1B2u +   0B1g +   1B1u +   0B2g +   0B3g +   0Au  )


 NUCLEAR REPULSION ENERGY    0.00000000

 PRIMITIVE AO INTEGRALS NEGLECTED IF EXPONENTIAL FACTOR BELOW 10**(-14)
 CONTRACTED AO AND SO INTEGRALS NEGLECTED IF VALUE BELOW 10**(-12)

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 2 3 2 3

 Eigenvalues of metric

         1 0.334E-01 0.449E+00 0.474E+00 0.474E+00 0.100E+01 0.153E+01 0.153E+01 0.252E+01
         2 0.165E+00 0.680E+00 0.216E+01
         3 0.165E+00 0.680E+00 0.216E+01
         4 0.474E+00 0.153E+01
         5 0.165E+00 0.680E+00 0.216E+01
         6 0.474E+00 0.153E+01
         7 0.474E+00 0.153E+01

 Time for two-electron integrals:       0.04 SEC

       4806 INTEGRALS WRITTEN OUT IN     2 RECORDS ON RECORD 1290 OF FILE 1


 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:      6366       BUFFER LENGTH:  12288
 NUMBER OF SEGMENTS:   1  SEGMENT LENGTH:      6366       RECORD LENGTH:  65536

 Memory used in sort:       0.08 MW

 SORT1 READ      4806 AND WROTE      5622 INTEGRALS IN    1 RECORDS. CPU TIME:      0.01 SEC, REAL TIME:      0.03 SEC
 SORT2 READ      5622 AND WROTE      6366 INTEGRALS IN    1 RECORDS. CPU TIME:      0.00 SEC, REAL TIME:      0.00 SEC

 FILE SIZES:   FILE 1:    1.1 MBYTE,  FILE 4:    0.5 MBYTE,   TOTAL:    1.6 MBYTE

           0.098 MB written to integral file


 OPERATOR DM    FOR CENTRE  0 COORDINATES:    0.000000    0.000000    0.000000  FACTOR:   0.100000E+01
 OPERATOR LX    FOR CENTRE  0 COORDINATES:    0.000000    0.000000    0.000000  FACTOR:   0.100000E+01
 OPERATOR LXLX  FOR CENTRE  0 COORDINATES:    0.000000    0.000000    0.000000  FACTOR:   0.100000E+01
 OPERATOR LY    FOR CENTRE  0 COORDINATES:    0.000000    0.000000    0.000000  FACTOR:   0.100000E+01
 OPERATOR LYLY  FOR CENTRE  0 COORDINATES:    0.000000    0.000000    0.000000  FACTOR:   0.100000E+01
 OPERATOR LZ    FOR CENTRE  0 COORDINATES:    0.000000    0.000000    0.000000  FACTOR:   0.100000E+01
 OPERATOR LZLZ  FOR CENTRE  0 COORDINATES:    0.000000    0.000000    0.000000  FACTOR:   0.100000E+01



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      16        1.10     500      600      700      900      950     1000     1100     1400     1410     1200
                                        VAR    BASINP    GEOM    SYMINP    ZMAT     BASIS      S        T        V       H0
                                       1210     1080     1600     1650     1300     1700
                                        H01     AOSYM     SMH    MOLCAS    ERIS     OPER

 PROGRAMS   *          INT
 CPU TIMES  *         0.12
 REAL TIME  *     0 MIN, 0.42 SEC     CPU TIME *     0 MIN, 0.14 SEC     I/O TIME *     0 MIN, 1.80 SEC
 DISK USED  *         1.63 MB
 **********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL)       Authors: W. Meyer, H.-J. Werner


 NUMBER OF ELECTRONS:       5+    5-
 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:                  0.00 (CLOSED)  0.00 (OPEN)




 Orbital guess generated from atomic densities.  Occupancy:    2   1   1   0   1   0   0   0

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY      2-EL.EN.           DIPOLE MOMENTS          DIIS
    1      0.000D+00      0.000D+00      -128.49600554  107.795911  0.000000   0.000000   0.000000     0
    2      0.000D+00      0.447D-02      -128.49633126  107.864182  0.000000   0.000000   0.000000     1
    3      0.560D-02      0.872D-03      -128.49634794  107.797995  0.000000   0.000000   0.000000     2
    4      0.942D-03      0.480D-03      -128.49634973  107.814568  0.000000   0.000000   0.000000     3
    5      0.504D-03      0.924D-05      -128.49634973  107.814746  0.000000   0.000000   0.000000     4
    6      0.142D-04      0.282D-06      -128.49634973  107.814730  0.000000   0.000000   0.000000     4
    7      0.272D-06      0.140D-07      -128.49634973  107.814731  0.000000   0.000000   0.000000     0

 Final occupancy:   2   1   1   0   1   0   0

 !RHF STATE 1.1 ENERGY               -128.49634973
 Nuclear energy                         0.00000000
 One-electron energy                 -182.40371523
 Two-electron energy                   53.90736550
 Virial quotient                       -1.00064742
 !RHF STATE 1.1 DIPOLE MOMENTS:         0.00000000     0.00000000     0.00000000

 ELECTRON ORBITALS
 =================


   Orb  Occ    Energy  Couls-En    Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 3d0     1 3d2+    1 3d0     1 3d2+

   1.1   2   -32.7950  -82.7054  1.000231  0.000873 -0.001554  0.000967  0.000000  0.000000  0.000000  0.000000

   2.1   2    -1.9404  -13.0487  0.003519  1.012526 -0.024896  0.018049  0.000000  0.000000  0.000000  0.000000

   3.1   0     0.2874   -3.3792  0.036650 -0.163551 -0.713483  1.395371  0.000000  0.000000  0.000000  0.000000

                                   1 2px     1 2px     1 2px

   1.2   2    -0.8530  -10.9141  1.002502 -0.022169  0.042092

   2.2   0     0.2930   -2.7119 -0.250223 -0.216973  1.129740

                                   1 2py     1 2py     1 2py

   1.3   2    -0.8530  -10.9141  1.002502 -0.022169  0.042092

   2.3   0     0.2930   -2.7119 -0.250223 -0.216973  1.129740

                                   1 3d2-    1 3d2-

   1.4   0     1.7577   -2.7456 -0.021475  1.011122

                                   1 2pz     1 2pz     1 2pz

   1.5   2    -0.8530  -10.9141  1.002502 -0.022169  0.042092

   2.5   0     0.2930   -2.7119 -0.250223 -0.216973  1.129740

                                   1 3d1+    1 3d1+

   1.6   0     1.7577   -2.7456 -0.021475  1.011122

                                   1 3d1-    1 3d1-

   1.7   0     1.7577   -2.7456 -0.021475  1.011122


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      16        1.10     500      600      700      900      950     1000     1100     1400     1410     1200
                                        VAR    BASINP    GEOM    SYMINP    ZMAT     BASIS      S        T        V       H0
                                       1210     1080     1600     1650     1300     1700
                                        H01     AOSYM     SMH    MOLCAS    ERIS     OPER

              2       5        0.29     500      600      700     1000     2100
                                               BASINP    GEOM     BASIS     RHF

 PROGRAMS   *       HF-SCF       INT
 CPU TIMES  *         0.01      0.12
 REAL TIME  *     0 MIN, 0.57 SEC     CPU TIME *     0 MIN, 0.15 SEC     I/O TIME *     0 MIN,15.99 SEC
 DISK USED  *         1.63 MB
 **********************************************************************************************************************************



1PROGRAM * MP4 (Closed-shell)     Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992


 MP4(T)     terms to be evaluated (factor= 0.000)


 Number of core orbitals:          1 (  1  0  0  0  0  0  0 )
 Number of closed-shell orbitals:  4 (  1  1  1  0  1  0  0 )
 Number of external orbitals:     18 (  6  2  2  2  2  2  2 )

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

 Number of N-1 electron functions:               4
 Number of N-2 electron functions:              10
 Number of singly external CSFs:                12
 Number of doubly external CSFs:               396
 Total number of CSFs:                         409

 Integral transformation finished. Total CPU:   0.00 sec, npass=  1  Memory used:   0.03 MW

 Reference energy:                   -128.49634973

                        CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE
 MP2:                   -0.20687351  -128.70322324    -0.20687351
 MP3(D):                -0.20842095  -128.70477068    -0.00154744
 MP4(DQ):               -0.20918068  -128.70553041    -0.00075973
 MP4(SDQ):              -0.21076713  -128.70711686    -0.00158646

 Norm of t1 vector:      0.00118258      S-energy:    -0.00158646      T1 diagnostic:  0.00859715
 Norm of t2 vector:      0.03284940      P-energy:    -0.20918068

 Memory could be reduced to   0.2 Mword without degradation in triples

 CPU time for triples:      0.03 sec


 RESULTS
 =======

 Reference energy                    -128.496349730533
 Correlation energy                    -0.214107159740
 !MP4(SDTQ) ENERGY                   -128.710456890272     (Triples contribution  -0.00334003)

 Program statistics:

 Available memory in ccsd:                69910428
 Min. memory needed in ccsd:                  3174
 Max. memory used in ccsd:                    3474
 Max. memory used in cckext:                 15088 ( 1 integral passes)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      17        1.13     500      600      700      900      950     1000     1100     1400     1410     1200
                                        VAR    BASINP    GEOM    SYMINP    ZMAT     BASIS      S        T        V       H0
                                       1210     1080     1600     1650     1300     1700     1380
                                        H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP

              2       5        0.29     500      600      700     1000     2100
                                        VAR    BASINP    GEOM     BASIS     RHF

 PROGRAMS   *          MP4    HF-SCF       INT
 CPU TIMES  *         0.05      0.01      0.12
 REAL TIME  *     0 MIN, 0.70 SEC     CPU TIME *     0 MIN, 0.20 SEC     I/O TIME *     0 MIN,19.80 SEC
 DISK USED  *         1.83 MB
 **********************************************************************************************************************************


1PROGRAM * FCI (Full CI)     Author: P.J. Knowles, 1984

 ***  Initialisation ***

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

 Frozen orbitals:              1( 1 0 0 0 0 0 0 0)
 Active orbitals:             22( 7 3 3 2 3 2 2 0)
 Active electrons:             8
 Spin quantum number:          0.0
 Orbital pairs:                    55      33      33      27      33      27      27      18
 Strings:                         886     899     899     921     899     921     921     969
                                  886     899     899     921     899     921     921     969
 Determinants:                6693283 6689842 6689842 6687158 6689842 6687158 6687158 6684942
 Load integrals     0.2
 Transform integrals     0.3
 Core energy:                    -93.848901545696
 Storage for integrals:          9793     Remaining memory  69899622
 Run Hamiltonian processor DAVIDSON
 Symmetry:                   1
 Trial vector:                  0.00
 Result vector:                 0.00
 Maximum iterations:           35
 Convergence threshold:         0.0000100
 RHS vector:                    0.00
 Hamiltonian shift:             0.0000000
 Output threshold:              0.0500000
 Options:                        0
 Number of roots:             1
0Hamiltonian diagonaliser entered at time      0.45
0Initial configuration generated:
 5859083      1.0000000   -128.4963497

 It  Tr    CPU  Convergence   Energy       Pop     dE(next)

  1   1  555.3  1.00000000  -128.49634973
+                                         0.00 -0.25068098 -0.25068076
  2   1 1068.6  0.17452223  -128.69713578
+                                         0.01 -0.01462516 -0.01458991
  3   1 1620.5  0.04143917  -128.70826040
+                                         0.02 -0.00131604 -0.00130027
  4   1 2207.3  0.01317691  -128.70932350
+                                         0.05 -0.00013593 -0.00013113
  5   1 2862.5  0.00670972  -128.70945467
+                                         0.09 -0.00002034 -0.00001913
  6   1 3585.0  0.00160795  -128.70947234
+                                         0.14 -0.00000322 -0.00000297
  7   1 4370.4  0.00069540  -128.70947516
+                                         0.18 -0.00000039 -0.00000035
  8   1 5215.2  0.00019232  -128.70947549
+                                         0.22 -0.00000005 -0.00000005
  9   1 6104.6  0.00005695  -128.70947554
+                                         0.25 -0.00000001 -0.00000001
 10   1 7022.8  0.00002083  -128.70947555
+                                         0.26  0.00000000  0.00000000
 11   1 7952.8  0.00000869  -128.70947555


RESULTS FOR STATE 1.1
=====================

 Correlation energy                   -94.062027363679
 !FCI STATE 1.1     ENERGY           -128.709475548515
 CI Vector (threshold= 0.500E-01)
       0.982088958729  1  2  9 12 17  1  2  9 12 17
 /EOF


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      17        1.13     500      600      700      900      950     1000     1100     1400     1410     1200
                                        VAR    BASINP    GEOM    SYMINP    ZMAT     BASIS      S        T        V       H0
                                       1210     1080     1600     1650     1300     1700     1380
                                        H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP

              2       5        0.29     500      600      700     1000     2100
                                        VAR    BASINP    GEOM     BASIS     RHF

 PROGRAMS   *          FCI       MP4    HF-SCF       INT
 CPU TIMES  *      7962.77      0.05      0.01      0.12
 REAL TIME  *   157 MIN,43.45 SEC     CPU TIME *   132 MIN,42.97 SEC     I/O TIME *   153 MIN,45.06 SEC
 DISK USED  *         1.23 GB
 **********************************************************************************************************************************

        FCI             MP4(SDTQ        HF-SCF
   -128.70947555   -128.71045689   -128.49634973
 **********************************************************************************************************************************
 Variable memory released

Run MOLPRO quantum chemistry package

Work in UMass DartmouthWork in UMassD

Home Page