
 Primary working directories    : /scratch
 Secondary working directories  : /scratch
 Wavefunction directory         : /home/magellan/rjh5/wfu/
 Main file repository           : /scratch/
 
 cpu       : ia64 1594.007490 MHz
 FC        : /opt/intel/fc/10.0.023/bin/ifort
 FCVERSION : 10.0
 BLASLIB   : -L/opt/intel/mkl/10.1.1.019/lib/64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
 id        : nsccs

 MPP nodes nproc
 magellan     1
 ga_uses_ma=false, calling ma_init with nominal heap.
 GA-space will be limited to   8.0 MW (determined by -G option)

 MPP tuning parameters: Latency=     0 Microseconds,   Broadcast speed=    0 MB/sec
 default implementation of scratch files=df  

 ***,HBO potential
 memory, 1000, m
 file,2,HBO-acvtz.wfu,new;
 gprint,orbital;
  
 geometry={x;                                                                    !use cs symmetry
           B;                                                                    !z-matrix
           H,B,r1(i);
           O,B,r2(i),H,theta(i) }
  
 basis={
 default,acvtz
 }
  
 angles=[180.0]
 distances1=[1.5, 1.7, 1.8, 1.9, 2.0, 2.1, 2.2047, 2.3, 2.4, 2.5, 2.65, 2.8, 3.0, 3.2, 3.4, 3.7, 4.0, 4.5, 5.0, 5.5, 6.0]
 distances2=[2.1]
  
  
 i=0                                                                             !initialize a counter
 do ith=1,#angles                                                                !loop over all angles H-B-O
 do ir1=1,#distances1                                                            !loop over distances for O-H1
 do ir2=1,#distances2                                                            !loop over O-H2 distances(r1.ge.r2)
 i=i+1                                                                           !increment counter
 r1(i)=distances1(ir1)                                                           !save r1 for this geometry
 r2(i)=distances2(ir2)                                                           !save r2 for this geometry
 theta(i)=angles(ith)                                                            !save theta for this geometry
  
 {hf;
 wf,14,1,0;
 if (status.lt.0) exit;
 }
 escf(i)=energy;                                                                 !save scf energy for this geometry
  
 {multi;
 occ,9,2; closed,2,0;
 wf,14,1,0;
 maxiter,150,150
 }
 ecasscf(i)=energy;                                                              !save MCSCF energy
  
 {aqcc;
 occ,9,2; core,0,0;
 wf,14,1,0;
 maxiter,150,150;
 }
 eaqcc(i)=energy;                                                                !save mrci energy
  
 enddo                                                                           !end of do loop ith
 enddo                                                                           !end of do loop ir1
 enddo                                                                           !end of do loop ir2
 {table,r1,r2,theta,escf,ecasscf,eaqcc                                           !produce a table with results
 head, r1,r2,theta,escf,casscf,aqcc                                              !modify column headers for table
 save,HBO1.tab                                                                   !save the table in file hbo.tab
 title,PES Results for HBO, basis $basis                                         !title for table
 sort,3,1,2}                                                                     !sort table
 ---

 Variables initialized (600), CPU time= 0.01 sec
 Commands  initialized (357), CPU time= 0.02 sec, 465 directives.
 Default parameters read. Elapsed time= 0.05 sec
 Checking input...
 Passed
1


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

                                    Version 2008.1 linked 24 Jun 2009 11:53:37


 **********************************************************************************************************************************
 LABEL *   HBO potential                                                                 
 Linux-2.6.5-7.311.PTF.379773.0-sn2/magellan(ia64) 64 bit mpp version                    DATE:   5-Sep-09         TIME: 23:40:00  
 **********************************************************************************************************************************

 Patch level:      39
 **********************************************************************************************************************************

 Variable memory set to 1000000000 words,  buffer space   230000 words
 


 Permanent file  2  hbo-acvtz.wfu    assigned.  Implementation=df  
 


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              2       1        0.03       500   
                                          VAR  
 
 PROGRAMS   *        TOTAL      FILE
 CPU TIMES  *         0.15      0.01
 REAL TIME  *         0.26 SEC
 DISK USED  *         0.03 MB      
 **********************************************************************************************************************************

 SETTING BASIS          =    ACVTZ
 SETTING ANGLES         =       180.00000000                                  
 SETTING DISTANCES1(1)  =         1.50000000                                  
 SETTING DISTANCES1(2)  =         1.70000000                                  
 SETTING DISTANCES1(3)  =         1.80000000                                  
 SETTING DISTANCES1(4)  =         1.90000000                                  
 SETTING DISTANCES1(5)  =         2.00000000                                  
 SETTING DISTANCES1(6)  =         2.10000000                                  
 SETTING DISTANCES1(7)  =         2.20470000                                  
 SETTING DISTANCES1(8)  =         2.30000000                                  
 SETTING DISTANCES1(9)  =         2.40000000                                  
 SETTING DISTANCES1(10) =         2.50000000                                  
 SETTING DISTANCES1(11) =         2.65000000                                  
 SETTING DISTANCES1(12) =         2.80000000                                  
 SETTING DISTANCES1(13) =         3.00000000                                  
 SETTING DISTANCES1(14) =         3.20000000                                  
 SETTING DISTANCES1(15) =         3.40000000                                  
 SETTING DISTANCES1(16) =         3.70000000                                  
 SETTING DISTANCES1(17) =         4.00000000                                  
 SETTING DISTANCES1(18) =         4.50000000                                  
 SETTING DISTANCES1(19) =         5.00000000                                  
 SETTING DISTANCES1(20) =         5.50000000                                  
 SETTING DISTANCES1(21) =         6.00000000                                  
 SETTING DISTANCES2     =         2.10000000                                  
 SETTING I              =         0.00000000                                  

 DO ITH                 =         1.00000000   

 DO IR1                 =         1.00000000   

 DO IR2                 =         1.00000000   
 SETTING I              =         1.00000000                                  
 SETTING R1(1)          =         1.50000000                                  
 SETTING R2(1)          =         2.10000000                                  
 SETTING THETA(1)       =       180.00000000                                  


 Recomputing integrals since basis changed


 Using spherical harmonics

 Library entry B      S aug-cc-pCVTZ         selected for orbital group  1
 Library entry B      P aug-cc-pCVTZ         selected for orbital group  1
 Library entry B      D aug-cc-pCVTZ         selected for orbital group  1
 Library entry B      F aug-cc-pCVTZ         selected for orbital group  1
 Library entry H      S aug-cc-pVTZ          selected for orbital group  2
 Library entry H      P aug-cc-pVTZ          selected for orbital group  2
 Library entry H      D aug-cc-pVTZ          selected for orbital group  2
 Library entry O      S aug-cc-pCVTZ         selected for orbital group  3
 Library entry O      P aug-cc-pCVTZ         selected for orbital group  3
 Library entry O      D aug-cc-pCVTZ         selected for orbital group  3
 Library entry O      F aug-cc-pCVTZ         selected for orbital group  3

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: Linear
 User-specified symmetry elements: X
 Symmetry elements: X
 Rotational constants:      50.3926141     50.3926141      0.0000000 GHz

 Point group  Cs  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  B       5.00    0.000000000    0.000000000    1.153483043
   2  H       1.00    0.000000000    0.000000000    2.653483043
   3  O       8.00    0.000000000    0.000000000   -0.946516957

 Bond lengths in Bohr (Angstrom)

 1-2  1.500000000  1-3  2.100000000
     (0.793765814)     (1.111272139)

 Bond angles

  2-1-3  180.00000000

 NUCLEAR CHARGE:                   14
 NUMBER OF PRIMITIVE AOS:         189
 NUMBER OF SYMMETRY AOS:          167
 NUMBER OF CONTRACTIONS:          141   (  94A'  +  47A"  )
 NUMBER OF CORE ORBITALS:           2   (   2A'  +   0A"  )
 NUMBER OF VALENCE ORBITALS:        9   (   7A'  +   2A"  )


 NUCLEAR REPULSION ENERGY   24.60317460

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 2 1 2   1 2 1 2 1 2 1 2 1 1   3 2 1 3 2 1 3 2 1 3   2 2 1 4 3 2 1 4 3 1
                                        1 1 1 2 1 2 1 2 1 1   3 2 1 3 2 1 1 1 1 1   1 1 2 1 2 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2
                                        1 3 2 1 3 2 2 1 4 3   2 1 4 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2   1 1 1 2 1 2 1 1 1 1   1 1 1 2 1 2 1 2 1 2
                                        1 1 3 2 1 3 2

 Eigenvalues of metric

         1 0.442E-04 0.791E-04 0.123E-03 0.255E-03 0.705E-03 0.834E-03 0.125E-02 0.176E-02
         2 0.834E-03 0.223E-02 0.650E-02 0.111E-01 0.180E-01 0.228E-01 0.236E-01 0.362E-01
 

 Contracted 2-electron integrals neglected if value below      1.0D-12
 AO integral compression algorithm  1   Integral accuracy      1.0D-12

     76.022 MB (compressed) written to integral file ( 28.4%)

     Node minimum: 76.022 MB, node maximum: 76.022 MB
 

 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   25716661.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   2  SEGMENT LENGTH:   15991891      RECORD LENGTH: 524288

 Memory used in sort:      16.55 MW

 SORT1 READ    33388028. AND WROTE    10334979. INTEGRALS IN     30 RECORDS. CPU TIME:     0.95 SEC, REAL TIME:     1.19 SEC
 SORT2 READ    10334979. AND WROTE    25716661. INTEGRALS IN    290 RECORDS. CPU TIME:     1.22 SEC, REAL TIME:     1.52 SEC

 Node minimum:    25716661.  Node maximum:    25716661. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       59.88       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       4        1.14       500      610      700     1000   
                                          VAR    BASINP    GEOM     BASIS   
 
 PROGRAMS   *        TOTAL       INT      FILE
 CPU TIMES  *         7.34      7.18      0.01
 REAL TIME  *         8.12 SEC
 DISK USED  *       254.74 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:       7+    7-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 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:    6   1

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00       -99.99178794    124.066423   0.000000   0.000000   1.631195    0
    2      0.000D+00      0.725D-02      -100.01707309    119.063314   0.000000   0.000000   0.753497    1
    3      0.162D-01      0.620D-02      -100.05163300    121.339308   0.000000   0.000000   1.125757    2
    4      0.649D-02      0.340D-03      -100.05188725    121.336564   0.000000   0.000000   1.123702    3
    5      0.876D-03      0.632D-04      -100.05189747    121.337080   0.000000   0.000000   1.122458    4
    6      0.212D-03      0.153D-04      -100.05189799    121.336470   0.000000   0.000000   1.122357    5
    7      0.478D-04      0.348D-05      -100.05189801    121.337011   0.000000   0.000000   1.122197    6
    8      0.113D-04      0.673D-06      -100.05189801    121.337088   0.000000   0.000000   1.122176    5
    9      0.188D-05      0.945D-07      -100.05189801    121.337070   0.000000   0.000000   1.122169    0
 
 Final occupancy:   6   1
 
 !RHF STATE 1.1 Energy               -100.051898014880
 Nuclear energy                        24.60317460
 One-electron energy                 -185.32360783
 Two-electron energy                   60.66853522
 Virial quotient                       -0.98831384
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000     1.12216912
 Dipole moment /Debye                   0.00000000     0.00000000     2.85208260

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


   Orb  Occ    Energy  Couls-En    Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1   2   -20.5506  -55.1317 -0.002330 -0.010354  0.002342  0.012073 -0.001267 -0.000002 -0.001376  0.000000 -0.002205  0.000000
                                 0.013319  0.000000  0.001572  0.000000  0.000080  0.000000  0.000003  0.000000 -0.000242  0.000858
                                 0.000000  0.000000  0.001676  0.000000  0.000000  0.000011  0.000000  0.000000  0.000247  0.000000
                                 0.000000  0.000000  0.000317  0.000000  0.000000  0.000000 -0.000631  0.000000  0.000000 -0.000821
                                -0.007981 -0.008843  0.000874  0.000000  0.000105  0.000000  0.000856  0.000000  0.001686 -0.000008
                                 0.000000  0.000000  0.000833  0.000000  0.000000  0.997723 -0.007813  0.003837  0.015852 -0.001275
                                 0.000025  0.001319  0.000000  0.003105  0.000000 -0.002609  0.000000  0.007880  0.000000  0.000335
                                 0.000000  0.000006  0.000000  0.000491  0.000275  0.000000  0.000000 -0.000339  0.000000  0.000000
                                -0.000025  0.000000  0.000000  0.002409  0.000000  0.000000  0.000000 -0.000080  0.000000  0.000000
                                 0.000000 -0.000026  0.000000  0.000000

   2.1   2    -7.5924  -24.4990  0.993287 -0.016546  0.008208 -0.019280 -0.001437 -0.001109 -0.005507  0.000000  0.002319  0.000000
                                -0.000071  0.000000  0.001662  0.000000  0.000609  0.000000  0.000011  0.000000 -0.000530  0.000385
                                 0.000000  0.000000 -0.005410  0.000000  0.000000  0.000016  0.000000  0.000000 -0.001557  0.000000
                                 0.000000  0.000000 -0.000771  0.000000  0.000000  0.000000  0.001230  0.000000  0.000000  0.017230
                                -0.004689  0.006077  0.003762  0.000000 -0.002733  0.000000  0.002441  0.000000 -0.000605  0.001183
                                 0.000000  0.000000 -0.002242  0.000000  0.000000 -0.001005  0.003121 -0.000371  0.013598 -0.000192
                                -0.000007  0.012024  0.000000  0.003583  0.000000  0.001873  0.000000  0.002763  0.000000  0.000052
                                 0.000000  0.000009  0.000000  0.000909  0.000852  0.000000  0.000000  0.001882  0.000000  0.000000
                                 0.000002  0.000000  0.000000 -0.000087  0.000000  0.000000  0.000000  0.001037  0.000000  0.000000
                                 0.000000  0.000169  0.000000  0.000000

   3.1   2    -1.3598  -11.2501 -0.085208  0.119076 -0.001619  0.015542 -0.025012 -0.005012  0.023750  0.000000 -0.383471  0.000000
                                 0.071191  0.000000  0.100185  0.000000 -0.002162  0.000000 -0.000358  0.000000  0.003424  0.020582
                                 0.000000  0.000000  0.026111  0.000000  0.000000  0.000614  0.000000  0.000000  0.006210  0.000000
                                 0.000000  0.000000 -0.008286  0.000000  0.000000  0.000000 -0.013612  0.000000  0.000000 -0.013871
                                 0.077094  0.022917 -0.015679  0.000000 -0.001745  0.000000 -0.027162  0.000000 -0.006201  0.003261
                                 0.000000  0.000000  0.010539  0.000000  0.000000 -0.016250  0.840091 -0.000066 -0.107162 -0.004227
                                -0.001113 -0.045131  0.000000  0.198260  0.000000 -0.000907  0.000000 -0.034396  0.000000  0.000428
                                 0.000000  0.000141  0.000000 -0.003771  0.006657  0.000000  0.000000  0.022352  0.000000  0.000000
                                 0.000322  0.000000  0.000000  0.007484  0.000000  0.000000  0.000000  0.005507  0.000000  0.000000
                                 0.000000  0.003543  0.000000  0.000000

   4.1   2    -0.7637   -6.7827 -0.113190  0.245900 -0.035768  0.057503 -0.035996 -0.008146  0.025896  0.000000  0.590720  0.000000
                                -0.308768  0.000000 -0.293667  0.000000  0.003670  0.000000  0.000513  0.000000  0.004782  0.003064
                                 0.000000  0.000000  0.017851  0.000000  0.000000  0.000611  0.000000  0.000000  0.003546  0.000000
                                 0.000000  0.000000 -0.000091  0.000000  0.000000  0.000000 -0.016645  0.000000  0.000000  1.031887
                                -0.028112 -0.228939 -0.015911  0.000000 -0.028116  0.000000 -0.076324  0.000000  0.006093  0.011175
                                 0.000000  0.000000  0.003441  0.000000  0.000000  0.001178 -0.073750 -0.006267 -0.079953  0.001198
                                -0.000181 -0.139103  0.000000  0.004974  0.000000  0.013373  0.000000  0.007407  0.000000  0.000408
                                 0.000000 -0.000008  0.000000 -0.019353 -0.002008  0.000000  0.000000  0.011691  0.000000  0.000000
                                -0.000043  0.000000  0.000000  0.008301  0.000000  0.000000  0.000000 -0.000537  0.000000  0.000000
                                 0.000000  0.007737  0.000000  0.000000

   5.1   2    -0.6379   -9.4290 -0.034485  0.274081 -0.008680  0.001422 -0.010999 -0.002441  0.038031  0.000000 -0.498376  0.000000
                                -0.009843  0.000000  0.097748  0.000000 -0.001991  0.000000 -0.000378  0.000000  0.003938  0.016543
                                 0.000000  0.000000  0.028506  0.000000  0.000000  0.000419  0.000000  0.000000  0.006729  0.000000
                                 0.000000  0.000000 -0.013541  0.000000  0.000000  0.000000 -0.017417  0.000000  0.000000 -0.119416
                                 0.128893  0.099498 -0.020899  0.000000  0.001741  0.000000 -0.018071  0.000000 -0.008421  0.001323
                                 0.000000  0.000000  0.004853  0.000000  0.000000 -0.008642 -0.342696  0.002285 -0.310758 -0.002333
                                -0.000523 -0.171661  0.000000  0.859045  0.000000 -0.024120  0.000000 -0.110620  0.000000  0.000632
                                 0.000000  0.000352  0.000000  0.001171  0.009832  0.000000  0.000000  0.023066  0.000000  0.000000
                                 0.000393  0.000000  0.000000 -0.000009  0.000000  0.000000  0.000000  0.005732  0.000000  0.000000
                                 0.000000  0.003140  0.000000  0.000000

   6.1   2    -0.5445   -8.7813  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.471574  0.000000 -0.094137
                                 0.000000 -0.134884  0.000000  0.000664  0.000000  0.000340  0.000000 -0.001023  0.000000  0.000000
                                 0.000000 -0.038778  0.000000  0.000000 -0.020868  0.000000  0.000000 -0.000525  0.000000  0.000000
                                -0.005446  0.006111  0.000000  0.000000  0.000000 -0.000330  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.006129  0.000000  0.015653  0.000000  0.015101  0.000000  0.000000
                                 0.000000 -0.004204  0.000000  0.000000 -0.005347  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.789565  0.000000  0.008933  0.000000  0.014266  0.000000  0.000864  0.000000
                                 0.000325  0.000000  0.020726  0.000000  0.000000  0.000000  0.010033  0.000000  0.000000  0.029792
                                 0.000000  0.000000  0.000396  0.000000  0.000000  0.013995  0.005646  0.000000  0.000000  0.000000
                                 0.002099  0.000000  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2   2    -0.5445   -8.7813  0.471574 -0.094137 -0.134884  0.000664  0.000340 -0.001023  0.000000 -0.038778  0.000000 -0.020868
                                 0.000000 -0.000525  0.000000 -0.005446  0.006111  0.000000  0.000000 -0.000330  0.000000  0.000000
                                 0.006129  0.015653  0.015101  0.000000 -0.004204  0.000000 -0.005347  0.789565  0.008933  0.014266
                                 0.000864  0.000325  0.020726  0.000000  0.010033  0.000000  0.029792  0.000000  0.000396  0.000000
                                 0.013995  0.005646  0.000000  0.000000  0.002099  0.000000  0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       59.89       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       5        1.40       500      610      700     1000     2100   
                                          VAR    BASINP    GEOM     BASIS     RHF  
 
 PROGRAMS   *        TOTAL        HF       INT      FILE
 CPU TIMES  *        13.44      6.09      7.18      0.01
 REAL TIME  *        14.40 SEC
 DISK USED  *       256.25 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ESCF(1)        =      -100.05189801  AU                              

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals:  2 (  2  0 )
 Number of active  orbitals:       9 (  7  2 )
 Number of external orbitals:    130 ( 85 45 )

 State symmetry 1

 Number of electrons:    10    Spin symmetry=Singlet   Space symmetry=1
 Number of states:        1
 Number of CSFs:       2744   (8036 determinants, 15876 intermediate states)

 Iteration controls:
             1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
 DIAGCI      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 WERNER      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 INTERNAL    F  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 
 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 1 2 1 1   2 1 3 1 2 2 1 1 2 1   1 2 1 3 3 4 1 2 1 2   2 1 3 1 2 1 2 3 1 1
                                        2 1 1 3 2 4 2 3 4 1   3 1 2 1 1 2 3 1 2 1   1 3 2 2 1 2 1 4 1 3   2 1 3 2 1 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 2 1 1 1 1 2 2   3 1 1 1 2 1 1 2 1 2   1 3 1 2 3 2 1 1 2 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Wavefunction dump at record             2140.2

 Convergence thresholds  0.10E-01 (gradient)  0.10E-05 (energy)  0.10E-02 (step length)

 Number of orbital rotations:     869     (  14 Core/Active  170 Core/Virtual   0 Active/Active  685 Active/Virtual)
 Total number of variables:      8905


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   50   19    0    -100.05197533    -100.21097431   -0.15899898    0.00068207 0.00521434 0.00514028  0.18D+01      2.23
   2   37   28    0    -100.19188030    -100.19425497   -0.00237467    0.05892237 0.00003273 0.00058884  0.20D+00      5.04
   3   54   19    0    -100.19427372    -100.19428292   -0.00000920    0.00538813 0.00000000 0.00022577  0.96D-02      7.39
   4   31   17    0    -100.19428342    -100.19428351   -0.00000009    0.00023610 0.00000358 0.00001237  0.85D-03      9.53

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.21D-05

 
 First order charge density matrix for state 1.1 saved on record  2140.2 (density set 1)

 Results for state 1.1
 =====================

 !MCSCF STATE 1.1 Energy             -100.194283508436
 Nuclear energy                        24.60317460
 Kinetic energy                       101.48110753
 One electron energy                 -185.19694884
 Two electron energy                   60.39949072
 Virial ratio                           1.98731957

 !MCSCF STATE 1.1 Dipole moment         0.00000000     0.00000000     0.97374910
 Dipole moment /Debye                   0.00000000     0.00000000     2.47486123


 NATURAL ORBITALS                                        
 ================                                        

   Orb     Occ        Energy       Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1  2.00000   -20.211080    -0.014153 -0.040775  0.006788  0.005567  0.003359  0.001070 -0.004326  0.000000 -0.079532  0.000000
                                 0.051905  0.000000  0.039144  0.000000 -0.000415  0.000000 -0.000063  0.000000 -0.000827  0.000568
                                 0.000000  0.000000 -0.000319  0.000000  0.000000 -0.000067  0.000000  0.000000 -0.000144  0.000000
                                 0.000000  0.000000  0.000214  0.000000  0.000000  0.000000  0.001342  0.000000  0.000000 -0.134309
                                -0.003067  0.020542  0.002690  0.000000  0.003788  0.000000  0.010377  0.000000  0.000972 -0.001465
                                 0.000000  0.000000  0.000460  0.000000  0.000000  0.988750 -0.007742  0.005110  0.023517 -0.001368
                                -0.000038  0.017298  0.000000  0.009447  0.000000 -0.004609  0.000000  0.006079  0.000000  0.000254
                                 0.000000  0.000010  0.000000  0.002983  0.000540  0.000000  0.000000 -0.001807  0.000000  0.000000
                                -0.000016  0.000000  0.000000  0.001317  0.000000  0.000000  0.000000 -0.000016  0.000000  0.000000
                                 0.000000 -0.001005  0.000000  0.000000

   2.1  2.00000    -7.457325     0.999698 -0.049028  0.013151 -0.026900  0.003447 -0.000033 -0.008547  0.000000 -0.077747  0.000000
                                 0.040129  0.000000  0.040804  0.000000  0.000055  0.000000 -0.000056  0.000000 -0.001131  0.000123
                                 0.000000  0.000000 -0.007741  0.000000  0.000000 -0.000048  0.000000  0.000000 -0.001992  0.000000
                                 0.000000  0.000000 -0.000859  0.000000  0.000000  0.000000  0.003382  0.000000  0.000000 -0.120857
                                 0.000606  0.037043  0.005626  0.000000  0.000992  0.000000  0.012177  0.000000 -0.001517 -0.000254
                                 0.000000  0.000000 -0.002656  0.000000  0.000000  0.008037  0.001760  0.000605  0.022112 -0.000356
                                 0.000022  0.029102  0.000000  0.007378  0.000000 -0.000376  0.000000  0.000910  0.000000 -0.000002
                                 0.000000  0.000012  0.000000  0.003492  0.001112  0.000000  0.000000  0.000158  0.000000  0.000000
                                 0.000008  0.000000  0.000000 -0.001358  0.000000  0.000000  0.000000  0.001093  0.000000  0.000000
                                 0.000000 -0.000899  0.000000  0.000000

   3.1  1.99948    -1.213836     0.015727  0.241652 -0.034276  0.054796 -0.036501 -0.008300  0.024587  0.000000  0.564756  0.000000
                                -0.290485  0.000000 -0.281337  0.000000  0.003608  0.000000  0.000488  0.000000  0.004657  0.003176
                                 0.000000  0.000000  0.017211  0.000000  0.000000  0.000615  0.000000  0.000000  0.003494  0.000000
                                 0.000000  0.000000  0.000159  0.000000  0.000000  0.000000 -0.016147  0.000000  0.000000  1.012611
                                -0.032845 -0.222674 -0.015096  0.000000 -0.027834  0.000000 -0.073692  0.000000  0.005497  0.011098
                                 0.000000  0.000000  0.003556  0.000000  0.000000  0.130761 -0.000560 -0.005707 -0.067696  0.000683
                                -0.000254 -0.130196  0.000000 -0.012404  0.000000  0.014062  0.000000  0.011319  0.000000  0.000447
                                 0.000000 -0.000008  0.000000 -0.018877 -0.001708  0.000000  0.000000  0.012428  0.000000  0.000000
                                -0.000038  0.000000  0.000000  0.009226  0.000000  0.000000  0.000000 -0.000267  0.000000  0.000000
                                 0.000000  0.007715  0.000000  0.000000

   4.1  1.98813    -1.335785    -0.062177  0.069691  0.001728 -0.021332 -0.017380 -0.003493  0.009380  0.000000 -0.332190  0.000000
                                 0.088998  0.000000  0.109150  0.000000 -0.001979  0.000000 -0.000320  0.000000  0.001722  0.016008
                                 0.000000  0.000000  0.017341  0.000000  0.000000  0.000459  0.000000  0.000000  0.004373  0.000000
                                 0.000000  0.000000 -0.005065  0.000000  0.000000  0.000000 -0.007151  0.000000  0.000000 -0.077761
                                 0.055591  0.033184 -0.006919  0.000000  0.000268  0.000000 -0.016637  0.000000 -0.008639  0.001981
                                 0.000000  0.000000  0.008173  0.000000  0.000000 -0.019069  0.880751  0.007497 -0.046973 -0.005331
                                -0.001213  0.017449  0.000000  0.037709  0.000000  0.000975  0.000000 -0.027681  0.000000  0.000279
                                 0.000000  0.000068  0.000000 -0.001553  0.004570  0.000000  0.000000  0.015623  0.000000  0.000000
                                 0.000237  0.000000  0.000000  0.004341  0.000000  0.000000  0.000000  0.004328  0.000000  0.000000
                                 0.000000  0.001908  0.000000  0.000000

   5.1  1.98145    -0.669428    -0.057352  0.285789 -0.006784  0.046068 -0.017441 -0.003654  0.054720  0.000000 -0.545753  0.000000
                                 0.016853  0.000000  0.102196  0.000000 -0.002303  0.000000 -0.000419  0.000000  0.006024  0.017621
                                 0.000000  0.000000  0.031147  0.000000  0.000000  0.000517  0.000000  0.000000  0.008396  0.000000
                                 0.000000  0.000000 -0.013567  0.000000  0.000000  0.000000 -0.019803  0.000000  0.000000 -0.099195
                                 0.128031  0.081703 -0.032687  0.000000  0.000762  0.000000 -0.023540  0.000000 -0.006133  0.001965
                                 0.000000  0.000000  0.007952  0.000000  0.000000 -0.014798 -0.166569  0.000508 -0.311972 -0.002289
                                -0.000602 -0.215990  0.000000  0.891164  0.000000 -0.034396  0.000000 -0.108404  0.000000  0.000523
                                 0.000000  0.000355  0.000000 -0.000783  0.010053  0.000000  0.000000  0.026625  0.000000  0.000000
                                 0.000422  0.000000  0.000000  0.004132  0.000000  0.000000  0.000000  0.006401  0.000000  0.000000
                                 0.000000  0.004026  0.000000  0.000000

   6.1  1.96666    -0.546098     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.492940  0.000000 -0.092950
                                 0.000000 -0.135940  0.000000  0.000672  0.000000  0.000341  0.000000 -0.000666  0.000000  0.000000
                                 0.000000 -0.037459  0.000000  0.000000 -0.023598  0.000000  0.000000 -0.000506  0.000000  0.000000
                                -0.008074  0.004268  0.000000  0.000000  0.000000 -0.000289  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.006594  0.000000  0.018727  0.000000  0.019237  0.000000  0.000000
                                 0.000000 -0.004344  0.000000  0.000000 -0.005983  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.807380  0.000000 -0.005418  0.000000 -0.009865  0.000000  0.000555  0.000000
                                 0.000307  0.000000  0.016477  0.000000  0.000000  0.000000  0.009488  0.000000  0.000000  0.028804
                                 0.000000  0.000000  0.000389  0.000000  0.000000  0.012866  0.005387  0.000000  0.000000  0.000000
                                 0.002302  0.000000  0.000000  0.000000

   7.1  0.03387     0.646376     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.907677  0.000000  0.060689
                                 0.000000 -0.210487  0.000000 -0.004631  0.000000  0.000656  0.000000 -0.006007  0.000000  0.000000
                                 0.000000 -0.066248  0.000000  0.000000 -0.075525  0.000000  0.000000 -0.000120  0.000000  0.000000
                                 0.014127  0.062242  0.000000  0.000000  0.000000  0.035731  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.007110  0.000000 -0.058673  0.000000 -0.057233  0.000000  0.000000
                                 0.000000 -0.003912  0.000000  0.000000  0.009397  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000 -1.436939  0.000000  0.300292  0.000000  0.629116  0.000000  0.011463  0.000000
                                 0.000044  0.000000  0.038343  0.000000  0.000000  0.000000  0.007048  0.000000  0.000000 -0.006845
                                 0.000000  0.000000  0.000387  0.000000  0.000000 -0.007531 -0.001676  0.000000  0.000000  0.000000
                                -0.003426  0.000000  0.000000  0.000000

   8.1  0.01787     1.332539     0.449328  2.786905  0.027367  0.911314  0.147693  0.032673  0.312648  0.000000 -1.239130  0.000000
                                -0.100758  0.000000 -0.056550  0.000000  0.010561  0.000000 -0.000380  0.000000  0.046079  0.128670
                                 0.000000  0.000000  0.314805  0.000000  0.000000 -0.000491  0.000000  0.000000  0.036904  0.000000
                                 0.000000  0.000000 -0.014360  0.000000  0.000000  0.000000 -0.075426  0.000000  0.000000 -0.359087
                                -0.314206 -0.522999 -0.212822  0.000000  0.023958  0.000000  0.180667  0.000000  0.236074 -0.013774
                                 0.000000  0.000000 -0.030897  0.000000  0.000000 -0.041869 -0.318685  0.047252 -1.562108 -0.015263
                                -0.002569 -1.400683  0.000000 -1.722460  0.000000  0.338025  0.000000  0.530775  0.000000  0.014258
                                 0.000000  0.000383  0.000000 -0.172070  0.019829  0.000000  0.000000 -0.055016  0.000000  0.000000
                                 0.001166  0.000000  0.000000 -0.021019  0.000000  0.000000  0.000000 -0.006159  0.000000  0.000000
                                 0.000000 -0.009964  0.000000  0.000000

   9.1  0.01201     1.214934    -0.047681  0.078843  0.090837  0.256748 -0.037825  0.001862 -0.177563  0.000000 -0.407606  0.000000
                                 0.575142  0.000000  0.243779  0.000000 -0.000664  0.000000 -0.000453  0.000000 -0.021865  0.047955
                                 0.000000  0.000000  0.114940  0.000000  0.000000 -0.000222  0.000000  0.000000  0.006754  0.000000
                                 0.000000  0.000000  0.001030  0.000000  0.000000  0.000000 -0.023593  0.000000  0.000000 -0.140521
                                -0.385688 -0.444546  0.112127  0.000000  0.013095  0.000000  0.093028  0.000000  0.095481 -0.009779
                                 0.000000  0.000000  0.019056  0.000000  0.000000 -0.059235 -1.458534 -0.499739  1.928393  0.026853
                                -0.006020  0.370263  0.000000  0.161155  0.000000 -0.132428  0.000000  0.079591  0.000000 -0.003628
                                 0.000000 -0.000068  0.000000  0.020137 -0.014463  0.000000  0.000000  0.018942  0.000000  0.000000
                                -0.000255  0.000000  0.000000  0.108195  0.000000  0.000000  0.000000 -0.005687  0.000000  0.000000
                                 0.000000  0.002665  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2  1.96666    -0.546098     0.492940 -0.092950 -0.135940  0.000672  0.000341 -0.000666  0.000000 -0.037459  0.000000 -0.023598
                                 0.000000 -0.000506  0.000000 -0.008074  0.004268  0.000000  0.000000 -0.000289  0.000000  0.000000
                                 0.006594  0.018727  0.019237  0.000000 -0.004344  0.000000 -0.005983  0.807380 -0.005418 -0.009865
                                 0.000555  0.000307  0.016477  0.000000  0.009488  0.000000  0.028804  0.000000  0.000389  0.000000
                                 0.012866  0.005387  0.000000  0.000000  0.002302  0.000000  0.000000

   2.2  0.03387     0.646376     0.907677  0.060689 -0.210487 -0.004631  0.000656 -0.006007  0.000000 -0.066248  0.000000 -0.075525
                                 0.000000 -0.000120  0.000000  0.014127  0.062242  0.000000  0.000000  0.035731  0.000000  0.000000
                                 0.007110 -0.058673 -0.057233  0.000000 -0.003912  0.000000  0.009397 -1.436939  0.300292  0.629116
                                 0.011463  0.000044  0.038343  0.000000  0.007048  0.000000 -0.006845  0.000000  0.000387  0.000000
                                -0.007531 -0.001676  0.000000  0.000000 -0.003426  0.000000  0.000000
 

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 2 1 3 2 1 1 2   1 2 1 3 1 3 1 4 2 2   1 2 1 3 1 2 1 2 3 1
                                        1 2 1 3 2 4 1 2 3 4   3 1 2 1 1 2 3 1 2 1   1 3 2 2 1 2 1 4 1 3   2 1 3 2 1 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 2   3 1 1 1 2 1 1 2 1 2   1 3 1 2 3 2 1 1 2 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Natural orbital dump at molpro section                    2140.2    (Orbital set 2)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       68.37       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL     MULTI        HF       INT      FILE
 CPU TIMES  *        24.53     11.08      6.09      7.18      0.01
 REAL TIME  *        26.39 SEC
 DISK USED  *       302.28 MB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ECASSCF(1)     =      -100.19428351  HARTREE                         

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J. Werner, P.J. Knowles, 1987


 AQCC calculation, internal factor=   1.00000     external factor=   0.27473


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

 Number of optimized states:  1  Roots:   1
 Number of reference states:  1  Roots:   1

 Reference symmetry:                   1   Singlet 
 Number of electrons:                 14
 Maximum number of shells:             7
 Maximum number of spin couplings:   132

 Reference space:     1589 conf     2744 CSFs
 N elec internal:    12177 conf    28350 CSFs
 N-1 el internal:    15865 conf    62496 CSFs
 N-2 el internal:    13952 conf    90858 CSFs

 Number of electrons in valence space:                     14
 Maximum number of open shell orbitals in reference space:  8
 Maximum number of open shell orbitals in internal spaces: 12


 Number of closed-shell orbitals:   2 (   2   0 )
 Number of active  orbitals:        9 (   7   2 )
 Number of external orbitals:     130 (  85  45 )
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 Coulomb and exchange operators available. No transformation done.

 Number of p-space configurations:   1

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy 
   1        -100.19428351

 Number of blocks in overlap matrix:    24   Smallest eigenvalue:  0.38D-02
 Number of N-2 electron functions:     121
 Number of N-1 electron functions:   62496

 Number of internal configurations:                14532
 Number of singly external configurations:       4080720
 Number of doubly external configurations:        531540
 Total number of contracted configurations:      4626792
 Total number of uncontracted configurations:  399889092

 Diagonal Coupling coefficients finished.               Storage: 4923029 words, CPU-Time:     10.10 seconds.
 Energy denominators for pairs finished in 1 passes.    Storage:  910824 words, CPU-time:      0.02 seconds.

  ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000  -100.19428351     0.00000000    -0.26336090  0.90D-02  0.19D-01    20.72
    2     1     1     1.03378491    -0.28802808  -100.48231159    -0.28802808    -0.01215812  0.51D-03  0.94D-03   246.15
    3     1     1     1.04422505    -0.30354818  -100.49783168    -0.01552010    -0.00211706  0.20D-03  0.19D-03   470.74
    4     1     1     1.05053584    -0.30612439  -100.50040790    -0.00257622    -0.00038519  0.42D-04  0.25D-04   695.30
    5     1     1     1.05170536    -0.30659727  -100.50088078    -0.00047288    -0.00009423  0.14D-04  0.55D-05   920.87
    6     1     1     1.05164651    -0.30669938  -100.50098288    -0.00010211    -0.00001719  0.21D-05  0.10D-05  1145.78
    7     1     1     1.05171312    -0.30672060  -100.50100411    -0.00002122    -0.00000371  0.51D-06  0.21D-06  1369.82
    8     1     1     1.05180316    -0.30672488  -100.50100839    -0.00000428    -0.00000087  0.14D-06  0.43D-07  1593.54
    9     1     1     1.05182314    -0.30672589  -100.50100940    -0.00000101    -0.00000022  0.39D-07  0.11D-07  1819.21
   10     1     1     1.05182390    -0.30672615  -100.50100966    -0.00000026    -0.00000006  0.10D-07  0.28D-08  2043.86
   11     1     1     1.05182842    -0.30672622  -100.50100973    -0.00000007    -0.00000002  0.25D-08  0.81D-09  2267.84
   12     1     1     1.05183250    -0.30672624  -100.50100975    -0.00000002     0.00000000  0.81D-09  0.22D-09  2491.64
   13     1     1     1.05183423    -0.30672625  -100.50100976    -0.00000001     0.00000000  0.26D-09  0.69D-10  2716.22
   14     1     1     1.05183459    -0.30672625  -100.50100976     0.00000000     0.00000000  0.82D-10  0.19D-10  2940.40
   15     1     1     1.05183488    -0.30672625  -100.50100976     0.00000000     0.00000000  0.24D-10  0.70D-11  3164.21


 =====================================
 Analysis of CPU times by interactions
 =====================================

       I      S      P

 I   0.9%
 S   1.7%  25.9%
 P   1.7%  61.8%   5.0%

 Initialization:   0.4%
 Other:            2.7%

 Total CPU:     3164.2 seconds
 =====================================



 Reference coefficients greater than 0.0500000
 =============================================
 22222200020           0.9493028
 22222/\00/\          -0.1018392
 22222200002          -0.0847580
 22222020020          -0.0847580
 2222/20\0/\          -0.0651967



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

 Coefficient of reference function:   C(0) = 0.97463363 (fixed)   0.97502049 (relaxed)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.00085152   -0.00096216   -0.00120530
 Singles      0.01571980   -0.06238473   -0.06276163
 Pairs        0.03615921   -0.24337920   -0.24275932
 Total        1.05273053   -0.30672609   -0.30672625
 +++++++++++++++++++++++++++++++++++++++++++++++++++

 ACPF density matrix scaling factor=   1.037067


 Reference energy                    -100.19428351
 Nuclear energy                        24.60317460
 Kinetic energy                       101.70675255
 One electron energy                 -184.93162940
 Two electron energy                   59.82744504
 Virial quotient                       -0.98814491
 Correlation energy                    -0.30672625
 !AQCC STATE 1.1 Energy              -100.501009761457
 !AQCC STATE 1.1 Dipole moment          0.00000000     0.00000000     0.93905100
 Dipole moment /Debye                   0.00000000     0.00000000     2.38667324


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       68.37       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL      AQCC     MULTI        HF       INT      FILE
 CPU TIMES  *      3208.51   3183.97     11.08      6.09      7.18      0.01
 REAL TIME  *      3228.34 SEC
 DISK USED  *         1.46 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING EAQCC(1)       =      -100.50100976  AU                              

 DO IR1                 =         2.00000000   

 DO IR2                 =         1.00000000   
 SETTING I              =         2.00000000                                  
 SETTING R1(2)          =         1.70000000                                  
 SETTING R2(2)          =         2.10000000                                  
 SETTING THETA(2)       =       180.00000000                                  


 Recomputing integrals since geometry changed

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: Linear
 User-specified symmetry elements: X
 Symmetry elements: X
 Rotational constants:      48.8794586     48.8794586      0.0000000 GHz

 Point group  Cs  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  B       5.00    0.000000000    0.000000000    1.146236197
   2  H       1.00    0.000000000    0.000000000    2.846236197
   3  O       8.00    0.000000000    0.000000000   -0.953763803

 Bond lengths in Bohr (Angstrom)

 1-2  1.700000000  1-3  2.100000000
     (0.899601255)     (1.111272139)

 Bond angles

  2-1-3  179.99999915

 NUCLEAR CHARGE:                   14
 NUMBER OF PRIMITIVE AOS:         189
 NUMBER OF SYMMETRY AOS:          167
 NUMBER OF CONTRACTIONS:          141   (  94A'  +  47A"  )
 NUMBER OF CORE ORBITALS:           2   (   2A'  +   0A"  )
 NUMBER OF VALENCE ORBITALS:        9   (   7A'  +   2A"  )


 NUCLEAR REPULSION ENERGY   24.09405868

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 2 1 2   1 2 1 2 1 2 1 2 1 1   3 2 1 3 2 1 3 2 1 3   2 2 1 4 3 2 1 4 3 1
                                        1 1 1 2 1 2 1 2 1 1   3 2 1 3 2 1 1 1 1 1   1 1 2 1 2 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2
                                        1 3 2 1 3 2 2 1 4 3   2 1 4 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2   1 1 1 2 1 2 1 1 1 1   1 1 1 2 1 2 1 2 1 2
                                        1 1 3 2 1 3 2

 Eigenvalues of metric

         1 0.502E-04 0.978E-04 0.141E-03 0.331E-03 0.867E-03 0.890E-03 0.123E-02 0.183E-02
         2 0.867E-03 0.250E-02 0.744E-02 0.134E-01 0.194E-01 0.239E-01 0.270E-01 0.388E-01
 

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

     63.177 MB (compressed) written to integral file ( 23.7%)

     Node minimum: 63.177 MB, node maximum: 63.177 MB
 

 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   25716661.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   2  SEGMENT LENGTH:   15991891      RECORD LENGTH: 524288

 Memory used in sort:      16.55 MW

 SORT1 READ    33388028. AND WROTE    10242994. INTEGRALS IN     30 RECORDS. CPU TIME:     0.96 SEC, REAL TIME:     1.17 SEC
 SORT2 READ    10242994. AND WROTE    25716661. INTEGRALS IN    241 RECORDS. CPU TIME:     1.27 SEC, REAL TIME:     1.50 SEC

 Node minimum:    25716661.  Node maximum:    25716661. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       59.32       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL       INT      AQCC     MULTI        HF       INT      FILE
 CPU TIMES  *      3215.70      7.18   3183.97     11.08      6.09      7.18      0.01
 REAL TIME  *      3236.14 SEC
 DISK USED  *         1.46 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:       7+    7-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 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) 



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

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -100.13062396    120.635306   0.000000   0.000000   1.075909    0
    2      0.000D+00      0.298D-02      -100.13590805    120.585318   0.000000   0.000000   1.119177    1
    3      0.826D-02      0.293D-03      -100.13604998    120.646562   0.000000   0.000000   1.136614    2
    4      0.953D-03      0.921D-04      -100.13605926    120.599875   0.000000   0.000000   1.130186    3
    5      0.162D-03      0.527D-04      -100.13606199    120.619321   0.000000   0.000000   1.133130    4
    6      0.724D-04      0.308D-05      -100.13606202    120.618596   0.000000   0.000000   1.133095    5
    7      0.850D-05      0.935D-06      -100.13606202    120.618787   0.000000   0.000000   1.133089    0
 
 Final occupancy:   6   1
 
 !RHF STATE 1.1 Energy               -100.136062016355
 Nuclear energy                        24.09405868
 One-electron energy                 -184.53951427
 Two-electron energy                   60.30939358
 Virial quotient                       -0.99166533
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000     1.13308867
 Dipole moment /Debye                   0.00000000     0.00000000     2.87983551

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


   Orb  Occ    Energy  Couls-En    Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1   2   -20.5495  -55.1160 -0.002517 -0.011202  0.002331  0.009531 -0.001353 -0.000006 -0.000869  0.000000 -0.002176  0.000000
                                 0.012205  0.000000  0.001735  0.000000  0.000077  0.000000  0.000004  0.000000 -0.000207  0.000870
                                 0.000000  0.000000  0.001923  0.000000  0.000000  0.000011  0.000000  0.000000  0.000299  0.000000
                                 0.000000  0.000000  0.000341  0.000000  0.000000  0.000000 -0.000412  0.000000  0.000000 -0.000517
                                -0.007390 -0.006330  0.000533  0.000000  0.000142  0.000000  0.001325  0.000000  0.001101 -0.000049
                                 0.000000  0.000000  0.000604  0.000000  0.000000  0.997761 -0.007652  0.003787  0.015051 -0.001252
                                 0.000024  0.001845  0.000000  0.003117  0.000000 -0.002627  0.000000  0.007437  0.000000  0.000333
                                 0.000000  0.000006  0.000000  0.000662  0.000274  0.000000  0.000000 -0.000331  0.000000  0.000000
                                -0.000025  0.000000  0.000000  0.002398  0.000000  0.000000  0.000000 -0.000085  0.000000  0.000000
                                 0.000000  0.000003  0.000000  0.000000

   2.1   2    -7.5933  -24.4230  0.993845 -0.016059  0.009902 -0.017815 -0.001716 -0.000951 -0.005681  0.000000  0.003055  0.000000
                                 0.000501  0.000000  0.000997  0.000000  0.000355  0.000000  0.000001  0.000000 -0.000567  0.000941
                                 0.000000  0.000000 -0.006751  0.000000  0.000000 -0.000030  0.000000  0.000000 -0.001944  0.000000
                                 0.000000  0.000000 -0.000626  0.000000  0.000000  0.000000  0.000896  0.000000  0.000000  0.007799
                                 0.000842  0.007773  0.003733  0.000000 -0.001446  0.000000  0.002058  0.000000  0.000207  0.000731
                                 0.000000  0.000000 -0.002161  0.000000  0.000000 -0.001029  0.003026 -0.000237  0.014521 -0.000219
                                 0.000000  0.011467  0.000000  0.003720  0.000000  0.001497  0.000000  0.002363  0.000000  0.000038
                                 0.000000  0.000010  0.000000  0.000491  0.000867  0.000000  0.000000  0.001537  0.000000  0.000000
                                 0.000002  0.000000  0.000000 -0.000501  0.000000  0.000000  0.000000  0.001006  0.000000  0.000000
                                 0.000000 -0.000007  0.000000  0.000000

   3.1   2    -1.3603  -11.2313 -0.075793  0.168186  0.005248 -0.002952 -0.021061 -0.004482  0.009932  0.000000 -0.369996  0.000000
                                 0.056998  0.000000  0.100507  0.000000 -0.002550  0.000000 -0.000375  0.000000  0.002053  0.021749
                                 0.000000  0.000000  0.025445  0.000000  0.000000  0.000638  0.000000  0.000000  0.002206  0.000000
                                 0.000000  0.000000 -0.010962  0.000000  0.000000  0.000000 -0.012517  0.000000  0.000000 -0.004540
                                 0.057216  0.007733 -0.006529  0.000000 -0.001190  0.000000 -0.017670  0.000000  0.001886  0.002768
                                 0.000000  0.000000  0.005479  0.000000  0.000000 -0.017649  0.833714  0.001155 -0.111642 -0.004777
                                -0.001220 -0.035383  0.000000  0.198993  0.000000 -0.003083  0.000000 -0.038787  0.000000  0.000423
                                 0.000000  0.000141  0.000000 -0.005155  0.006563  0.000000  0.000000  0.022211  0.000000  0.000000
                                 0.000326  0.000000  0.000000  0.006901  0.000000  0.000000  0.000000  0.005523  0.000000  0.000000
                                 0.000000  0.003717  0.000000  0.000000

   4.1   2    -0.7321   -6.5414 -0.069687  0.412305 -0.019293  0.005091 -0.020667 -0.004856  0.037391  0.000000  0.547912  0.000000
                                -0.268020  0.000000 -0.272262  0.000000  0.001428  0.000000  0.000352  0.000000  0.006332  0.014785
                                 0.000000  0.000000  0.028902  0.000000  0.000000  0.000542  0.000000  0.000000  0.006141  0.000000
                                 0.000000  0.000000 -0.003953  0.000000  0.000000  0.000000 -0.014722  0.000000  0.000000  0.928737
                                -0.060672 -0.183609 -0.023344  0.000000 -0.020052  0.000000 -0.059101  0.000000 -0.006938  0.007564
                                 0.000000  0.000000  0.003983  0.000000  0.000000 -0.003119 -0.115091 -0.000988 -0.107016 -0.000638
                                -0.000416 -0.150217  0.000000  0.054776  0.000000  0.000748  0.000000 -0.011658  0.000000  0.000282
                                 0.000000  0.000014  0.000000 -0.018996 -0.001539  0.000000  0.000000  0.007897  0.000000  0.000000
                                -0.000007  0.000000  0.000000  0.005655  0.000000  0.000000  0.000000 -0.000494  0.000000  0.000000
                                 0.000000  0.006404  0.000000  0.000000

   5.1   2    -0.6367   -9.3883 -0.024789  0.284826 -0.002935  0.002313 -0.007175 -0.001918  0.012264  0.000000 -0.519369  0.000000
                                -0.005731  0.000000  0.114752  0.000000 -0.002186  0.000000 -0.000401  0.000000  0.001105  0.015496
                                 0.000000  0.000000  0.022588  0.000000  0.000000  0.000418  0.000000  0.000000  0.000486  0.000000
                                 0.000000  0.000000 -0.015709  0.000000  0.000000  0.000000 -0.017425  0.000000  0.000000 -0.158026
                                 0.116797  0.073766 -0.003928  0.000000  0.002043  0.000000 -0.011184  0.000000  0.005852  0.000744
                                 0.000000  0.000000  0.000380  0.000000  0.000000 -0.009528 -0.341027  0.003239 -0.303317 -0.002717
                                -0.000585 -0.151744  0.000000  0.857230  0.000000 -0.025052  0.000000 -0.110249  0.000000  0.000628
                                 0.000000  0.000351  0.000000 -0.000433  0.009864  0.000000  0.000000  0.022992  0.000000  0.000000
                                 0.000397  0.000000  0.000000 -0.000775  0.000000  0.000000  0.000000  0.005838  0.000000  0.000000
                                 0.000000  0.002917  0.000000  0.000000

   6.1   2    -0.5443   -8.7651  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.473917  0.000000 -0.084181
                                 0.000000 -0.131165  0.000000  0.000466  0.000000  0.000342  0.000000 -0.001589  0.000000  0.000000
                                 0.000000 -0.037266  0.000000  0.000000 -0.018316  0.000000  0.000000 -0.000541  0.000000  0.000000
                                -0.002721  0.007724  0.000000  0.000000  0.000000 -0.000367  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.004491  0.000000  0.008373  0.000000  0.005587  0.000000  0.000000
                                 0.000000 -0.003719  0.000000  0.000000 -0.001579  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.789862  0.000000  0.008382  0.000000  0.013198  0.000000  0.000857  0.000000
                                 0.000326  0.000000  0.022578  0.000000  0.000000  0.000000  0.010044  0.000000  0.000000  0.029614
                                 0.000000  0.000000  0.000396  0.000000  0.000000  0.013136  0.005707  0.000000  0.000000  0.000000
                                 0.002145  0.000000  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2   2    -0.5443   -8.7651  0.473917 -0.084181 -0.131165  0.000466  0.000342 -0.001589  0.000000 -0.037266  0.000000 -0.018316
                                 0.000000 -0.000541  0.000000 -0.002721  0.007724  0.000000  0.000000 -0.000367  0.000000  0.000000
                                 0.004491  0.008373  0.005587  0.000000 -0.003719  0.000000 -0.001579  0.789862  0.008382  0.013198
                                 0.000857  0.000326  0.022578  0.000000  0.010044  0.000000  0.029614  0.000000  0.000396  0.000000
                                 0.013136  0.005707  0.000000  0.000000  0.002145  0.000000  0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       59.33       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL        HF       INT      AQCC     MULTI        HF       INT      FILE
 CPU TIMES  *      3219.98      4.28      7.18   3183.97     11.08      6.09      7.18      0.01
 REAL TIME  *      3240.53 SEC
 DISK USED  *         1.46 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ESCF(2)        =      -100.13606202  AU                              

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals:  2 (  2  0 )
 Number of active  orbitals:       9 (  7  2 )
 Number of external orbitals:    130 ( 85 45 )

 State symmetry 1

 Number of electrons:    10    Spin symmetry=Singlet   Space symmetry=1
 Number of states:        1
 Number of CSFs:       2744   (8036 determinants, 15876 intermediate states)

 Iteration controls:
             1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
 DIAGCI      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 WERNER      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 INTERNAL    F  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 2 1 3 2 1 1 2   1 2 1 3 1 3 1 4 2 2   1 2 1 3 1 2 1 2 3 1
                                        1 2 1 3 2 4 1 2 3 4   3 1 2 1 1 2 3 1 2 1   1 3 2 2 1 2 1 4 1 3   2 1 3 2 1 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 2   3 1 1 1 2 1 1 2 1 2   1 3 1 2 3 2 1 1 2 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Wavefunction dump at record             2140.2

 Convergence thresholds  0.10E-01 (gradient)  0.10E-05 (energy)  0.10E-02 (step length)

 Number of orbital rotations:     869     (  14 Core/Active  170 Core/Virtual   0 Active/Active  685 Active/Virtual)
 Total number of variables:      8905


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   39   23    0    -100.27340712    -100.27807548   -0.00466836    0.23761363 0.00026268 0.00018632  0.90D-01      2.25
   2   58   18    0    -100.27809330    -100.27809414   -0.00000085    0.00119329 0.00000000 0.00008139  0.31D-02      4.51
   3   37   16    0    -100.27809415    -100.27809415    0.00000000    0.00001895 0.00000123 0.00001388  0.13D-03      6.55

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.11D-05

 
 First order charge density matrix for state 1.1 saved on record  2140.2 (density set 1)

 Results for state 1.1
 =====================

 !MCSCF STATE 1.1 Energy             -100.278094147524
 Nuclear energy                        24.09405868
 Kinetic energy                       101.22448821
 One electron energy                 -184.41077059
 Two electron energy                   60.03861777
 Virial ratio                           1.99065054

 !MCSCF STATE 1.1 Dipole moment         0.00000000     0.00000000     0.98645024
 Dipole moment /Debye                   0.00000000     0.00000000     2.50714221


 NATURAL ORBITALS                                        
 ================                                        

   Orb     Occ        Energy       Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1  2.00000   -20.052884    -0.024735 -0.071060  0.005048  0.009532  0.001890  0.000773 -0.006297  0.000000 -0.092356  0.000000
                                 0.052274  0.000000  0.044563  0.000000 -0.000179  0.000000 -0.000054  0.000000 -0.001166 -0.001233
                                 0.000000  0.000000 -0.002035  0.000000  0.000000 -0.000068  0.000000  0.000000 -0.000597  0.000000
                                 0.000000  0.000000  0.000688  0.000000  0.000000  0.000000  0.001557  0.000000  0.000000 -0.146539
                                 0.004056  0.022432  0.003968  0.000000  0.003312  0.000000  0.010095  0.000000  0.002327 -0.001238
                                 0.000000  0.000000  0.000045  0.000000  0.000000  0.985335 -0.004980  0.004430  0.026119 -0.001100
                                -0.000001  0.021819  0.000000  0.009466  0.000000 -0.003269  0.000000  0.007369  0.000000  0.000264
                                 0.000000  0.000009  0.000000  0.003621  0.000590  0.000000  0.000000 -0.001362  0.000000  0.000000
                                -0.000017  0.000000  0.000000  0.001460  0.000000  0.000000  0.000000  0.000022  0.000000  0.000000
                                 0.000000 -0.000953  0.000000  0.000000

   2.1  2.00000    -7.450035     0.994161 -0.069539  0.012776 -0.018556  0.001254 -0.000291 -0.010533  0.000000 -0.077224  0.000000
                                 0.036375  0.000000  0.039262  0.000000  0.000072  0.000000 -0.000049  0.000000 -0.001419 -0.000825
                                 0.000000  0.000000 -0.010512  0.000000  0.000000 -0.000083  0.000000  0.000000 -0.002788  0.000000
                                 0.000000  0.000000 -0.000331  0.000000  0.000000  0.000000  0.002728  0.000000  0.000000 -0.121813
                                 0.011096  0.033651  0.006799  0.000000  0.001331  0.000000  0.009837  0.000000  0.001231 -0.000280
                                 0.000000  0.000000 -0.002703  0.000000  0.000000  0.010912  0.003782  0.000098  0.024848 -0.000164
                                 0.000057  0.029553  0.000000  0.007378  0.000000  0.000689  0.000000  0.002282  0.000000  0.000005
                                 0.000000  0.000012  0.000000  0.003098  0.001141  0.000000  0.000000  0.000435  0.000000  0.000000
                                 0.000005  0.000000  0.000000 -0.001454  0.000000  0.000000  0.000000  0.001098  0.000000  0.000000
                                 0.000000 -0.000907  0.000000  0.000000

   3.1  1.99955    -1.348694     0.062879  0.385343 -0.017357  0.003811 -0.021255 -0.004972  0.035029  0.000000  0.546358  0.000000
                                -0.249113  0.000000 -0.264573  0.000000  0.001479  0.000000  0.000347  0.000000  0.006100  0.013975
                                 0.000000  0.000000  0.026615  0.000000  0.000000  0.000520  0.000000  0.000000  0.005880  0.000000
                                 0.000000  0.000000 -0.002782  0.000000  0.000000  0.000000 -0.013240  0.000000  0.000000  0.913859
                                -0.069126 -0.180616 -0.022070  0.000000 -0.019791  0.000000 -0.055707  0.000000 -0.007303  0.007476
                                 0.000000  0.000000  0.003897  0.000000  0.000000  0.154494 -0.017146 -0.000604 -0.077236 -0.001016
                                -0.000457 -0.131730  0.000000 -0.010291  0.000000  0.002928  0.000000 -0.001551  0.000000  0.000296
                                 0.000000 -0.000005  0.000000 -0.018491 -0.001738  0.000000  0.000000  0.007484  0.000000  0.000000
                                -0.000023  0.000000  0.000000  0.006691  0.000000  0.000000  0.000000 -0.000514  0.000000  0.000000
                                 0.000000  0.006230  0.000000  0.000000

   4.1  1.98815    -1.336864    -0.057623  0.098008  0.006177 -0.029509 -0.015305 -0.003305  0.000308  0.000000 -0.325827  0.000000
                                 0.076380  0.000000  0.108916  0.000000 -0.002176  0.000000 -0.000328  0.000000  0.000825  0.016329
                                 0.000000  0.000000  0.016588  0.000000  0.000000  0.000485  0.000000  0.000000  0.001454  0.000000
                                 0.000000  0.000000 -0.007013  0.000000  0.000000  0.000000 -0.006445  0.000000  0.000000 -0.069191
                                 0.042975  0.019686 -0.001007  0.000000  0.000441  0.000000 -0.009475  0.000000 -0.001152  0.001812
                                 0.000000  0.000000  0.004228  0.000000  0.000000 -0.020032  0.876098  0.008194 -0.051176 -0.005684
                                -0.001290  0.022251  0.000000  0.042798  0.000000 -0.000220  0.000000 -0.030797  0.000000  0.000288
                                 0.000000  0.000070  0.000000 -0.002751  0.004560  0.000000  0.000000  0.015942  0.000000  0.000000
                                 0.000242  0.000000  0.000000  0.004148  0.000000  0.000000  0.000000  0.004395  0.000000  0.000000
                                 0.000000  0.002146  0.000000  0.000000

   5.1  1.98151    -0.667503    -0.049151  0.328934 -0.000829  0.036998 -0.013859 -0.003250  0.027138  0.000000 -0.531474  0.000000
                                 0.002159  0.000000  0.104534  0.000000 -0.002491  0.000000 -0.000424  0.000000  0.003186  0.017679
                                 0.000000  0.000000  0.027066  0.000000  0.000000  0.000546  0.000000  0.000000  0.001789  0.000000
                                 0.000000  0.000000 -0.016319  0.000000  0.000000  0.000000 -0.019941  0.000000  0.000000 -0.085653
                                 0.109991  0.048511 -0.014131  0.000000  0.000082  0.000000 -0.017653  0.000000  0.007685  0.001795
                                 0.000000  0.000000  0.002548  0.000000  0.000000 -0.015943 -0.176465  0.001553 -0.311833 -0.002762
                                -0.000698 -0.200128  0.000000  0.890958  0.000000 -0.035838  0.000000 -0.110035  0.000000  0.000529
                                 0.000000  0.000354  0.000000 -0.003136  0.009946  0.000000  0.000000  0.026791  0.000000  0.000000
                                 0.000425  0.000000  0.000000  0.003470  0.000000  0.000000  0.000000  0.006441  0.000000  0.000000
                                 0.000000  0.004193  0.000000  0.000000

   6.1  1.96695    -0.546022     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.494946  0.000000 -0.082916
                                 0.000000 -0.131512  0.000000  0.000469  0.000000  0.000343  0.000000 -0.001208  0.000000  0.000000
                                 0.000000 -0.035992  0.000000  0.000000 -0.021409  0.000000  0.000000 -0.000523  0.000000  0.000000
                                -0.005626  0.005797  0.000000  0.000000  0.000000 -0.000219  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.004877  0.000000  0.011468  0.000000  0.009747  0.000000  0.000000
                                 0.000000 -0.003944  0.000000  0.000000 -0.002597  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.807706  0.000000 -0.005944  0.000000 -0.011139  0.000000  0.000551  0.000000
                                 0.000307  0.000000  0.017966  0.000000  0.000000  0.000000  0.009499  0.000000  0.000000  0.028674
                                 0.000000  0.000000  0.000390  0.000000  0.000000  0.011938  0.005456  0.000000  0.000000  0.000000
                                 0.002351  0.000000  0.000000  0.000000

   7.1  0.03354     0.653413     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.903046  0.000000  0.086975
                                 0.000000 -0.205729  0.000000 -0.004656  0.000000  0.000663  0.000000 -0.007849  0.000000  0.000000
                                 0.000000 -0.065505  0.000000  0.000000 -0.062727  0.000000  0.000000 -0.000166  0.000000  0.000000
                                 0.025100  0.070597  0.000000  0.000000  0.000000  0.035525  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.004720  0.000000 -0.075878  0.000000 -0.079710  0.000000  0.000000
                                 0.000000  0.001896  0.000000  0.000000  0.026299  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000 -1.441954  0.000000  0.298966  0.000000  0.636653  0.000000  0.011407  0.000000
                                 0.000051  0.000000  0.049303  0.000000  0.000000  0.000000  0.007078  0.000000  0.000000 -0.009773
                                 0.000000  0.000000  0.000380  0.000000  0.000000 -0.006956 -0.001954  0.000000  0.000000  0.000000
                                -0.003705  0.000000  0.000000  0.000000

   8.1  0.01780     1.335224     0.399716  2.571992  0.001292  0.892749  0.128757  0.029171  0.301151  0.000000 -1.256096  0.000000
                                -0.088919  0.000000 -0.039813  0.000000  0.012316  0.000000 -0.000294  0.000000  0.048454  0.126536
                                 0.000000  0.000000  0.324096  0.000000  0.000000 -0.000442  0.000000  0.000000  0.040741  0.000000
                                 0.000000  0.000000 -0.004188  0.000000  0.000000  0.000000 -0.079476  0.000000  0.000000 -0.289792
                                -0.260735 -0.442474 -0.202171  0.000000  0.022502  0.000000  0.152059  0.000000  0.208485 -0.016160
                                 0.000000  0.000000 -0.023695  0.000000  0.000000 -0.036302 -0.285981  0.044991 -1.569965 -0.013354
                                -0.002147 -1.375488  0.000000 -1.729035  0.000000  0.352033  0.000000  0.552247  0.000000  0.014404
                                 0.000000  0.000387  0.000000 -0.165839  0.020108  0.000000  0.000000 -0.051805  0.000000  0.000000
                                 0.001165  0.000000  0.000000 -0.017611  0.000000  0.000000  0.000000 -0.005952  0.000000  0.000000
                                 0.000000 -0.009374  0.000000  0.000000

   9.1  0.01200     1.219106    -0.079909 -0.059184  0.073692  0.173958 -0.050358 -0.000289 -0.113810  0.000000 -0.449747  0.000000
                                 0.526862  0.000000  0.247099  0.000000  0.001020  0.000000 -0.000404  0.000000 -0.016034  0.044171
                                 0.000000  0.000000  0.124935  0.000000  0.000000 -0.000208  0.000000  0.000000  0.015669  0.000000
                                 0.000000  0.000000  0.006789  0.000000  0.000000  0.000000 -0.017865  0.000000  0.000000 -0.117132
                                -0.303473 -0.297226  0.068022  0.000000  0.008868  0.000000  0.079888  0.000000  0.057289 -0.006993
                                 0.000000  0.000000  0.016475  0.000000  0.000000 -0.053516 -1.438688 -0.507923  1.880110  0.029199
                                -0.005575  0.363273  0.000000  0.141843  0.000000 -0.121099  0.000000  0.073236  0.000000 -0.003387
                                 0.000000 -0.000065  0.000000  0.029250 -0.013897  0.000000  0.000000  0.020814  0.000000  0.000000
                                -0.000244  0.000000  0.000000  0.108445  0.000000  0.000000  0.000000 -0.005831  0.000000  0.000000
                                 0.000000  0.004177  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2  1.96695    -0.546022     0.494946 -0.082916 -0.131512  0.000469  0.000343 -0.001208  0.000000 -0.035992  0.000000 -0.021409
                                 0.000000 -0.000523  0.000000 -0.005626  0.005797  0.000000  0.000000 -0.000219  0.000000  0.000000
                                 0.004877  0.011468  0.009747  0.000000 -0.003944  0.000000 -0.002597  0.807706 -0.005944 -0.011139
                                 0.000551  0.000307  0.017966  0.000000  0.009499  0.000000  0.028674  0.000000  0.000390  0.000000
                                 0.011938  0.005456  0.000000  0.000000  0.002351  0.000000  0.000000

   2.2  0.03354     0.653413     0.903046  0.086975 -0.205729 -0.004656  0.000663 -0.007849  0.000000 -0.065505  0.000000 -0.062727
                                 0.000000 -0.000166  0.000000  0.025100  0.070597  0.000000  0.000000  0.035525  0.000000  0.000000
                                 0.004720 -0.075878 -0.079710  0.000000  0.001896  0.000000  0.026299 -1.441954  0.298966  0.636653
                                 0.011407  0.000051  0.049303  0.000000  0.007078  0.000000 -0.009773  0.000000  0.000380  0.000000
                                -0.006956 -0.001954  0.000000  0.000000 -0.003705  0.000000  0.000000
 

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 2 1 3 2 1 1 2   1 2 1 3 1 1 3 4 2 1   2 2 1 3 1 2 1 2 3 1
                                        1 2 1 3 2 4 1 2 3 4   3 1 2 1 1 2 3 1 2 1   3 1 2 2 1 2 1 1 4 3   1 2 3 2 1 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1

 Natural orbital dump at molpro section                    2140.2    (Orbital set 2)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       67.81       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL     MULTI        HF       INT      AQCC     MULTI        HF       INT      FILE
 CPU TIMES  *      3228.07      8.08      4.28      7.18   3183.97     11.08      6.09      7.18      0.01
 REAL TIME  *      3249.24 SEC
 DISK USED  *         1.46 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ECASSCF(2)     =      -100.27809415  HARTREE                         

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J. Werner, P.J. Knowles, 1987


 AQCC calculation, internal factor=   1.00000     external factor=   0.27473


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

 Number of optimized states:  1  Roots:   1
 Number of reference states:  1  Roots:   1

 Reference symmetry:                   1   Singlet 
 Number of electrons:                 14
 Maximum number of shells:             7
 Maximum number of spin couplings:   132

 Reference space:     1589 conf     2744 CSFs
 N elec internal:    12177 conf    28350 CSFs
 N-1 el internal:    15865 conf    62496 CSFs
 N-2 el internal:    13952 conf    90858 CSFs

 Number of electrons in valence space:                     14
 Maximum number of open shell orbitals in reference space:  8
 Maximum number of open shell orbitals in internal spaces: 12


 Number of closed-shell orbitals:   2 (   2   0 )
 Number of active  orbitals:        9 (   7   2 )
 Number of external orbitals:     130 (  85  45 )
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 Coulomb and exchange operators available. No transformation done.

 Number of p-space configurations:   1

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy 
   1        -100.27809415

 Number of blocks in overlap matrix:    24   Smallest eigenvalue:  0.38D-02
 Number of N-2 electron functions:     121
 Number of N-1 electron functions:   62496

 Number of internal configurations:                14532
 Number of singly external configurations:       4080720
 Number of doubly external configurations:        531540
 Total number of contracted configurations:      4626792
 Total number of uncontracted configurations:  399889092

 Diagonal Coupling coefficients finished.               Storage: 4923029 words, CPU-Time:     10.08 seconds.
 Energy denominators for pairs finished in 1 passes.    Storage:  910824 words, CPU-time:      0.02 seconds.

  ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000  -100.27809415     0.00000000    -0.25998468  0.86D-02  0.19D-01    20.71
    2     1     1     1.03269561    -0.28413531  -100.56222946    -0.28413531    -0.01341101  0.51D-03  0.98D-03   246.06
    3     1     1     1.04353744    -0.30121066  -100.57930481    -0.01707535    -0.00274501  0.21D-03  0.27D-03   471.46
    4     1     1     1.05103746    -0.30464758  -100.58274173    -0.00343692    -0.00054099  0.45D-04  0.36D-04   696.90
    5     1     1     1.05250331    -0.30536716  -100.58346131    -0.00071958    -0.00014494  0.20D-04  0.84D-05   921.71
    6     1     1     1.05244190    -0.30552712  -100.58362126    -0.00015996    -0.00003260  0.37D-05  0.18D-05  1145.94
    7     1     1     1.05253430    -0.30556753  -100.58366168    -0.00004042    -0.00000774  0.85D-06  0.43D-06  1371.97
    8     1     1     1.05267264    -0.30557701  -100.58367116    -0.00000948    -0.00000199  0.23D-06  0.10D-06  1595.75
    9     1     1     1.05269902    -0.30557942  -100.58367357    -0.00000241    -0.00000056  0.81D-07  0.30D-07  1819.42
   10     1     1     1.05270182    -0.30558009  -100.58367424    -0.00000067    -0.00000017  0.23D-07  0.74D-08  2043.41
   11     1     1     1.05271068    -0.30558029  -100.58367444    -0.00000021    -0.00000005  0.68D-08  0.24D-08  2268.04
   12     1     1     1.05271856    -0.30558036  -100.58367451    -0.00000006    -0.00000002  0.20D-08  0.73D-09  2492.56
   13     1     1     1.05272195    -0.30558038  -100.58367453    -0.00000002    -0.00000001  0.84D-09  0.24D-09  2717.13
   14     1     1     1.05272292    -0.30558039  -100.58367453    -0.00000001     0.00000000  0.27D-09  0.73D-10  2940.92
   15     1     1     1.05272360    -0.30558039  -100.58367454     0.00000000     0.00000000  0.10D-09  0.29D-10  3164.57
   16     1     1     1.05272414    -0.30558039  -100.58367454     0.00000000     0.00000000  0.31D-10  0.10D-10  3388.93


 =====================================
 Analysis of CPU times by interactions
 =====================================

       I      S      P

 I   0.9%
 S   1.7%  25.9%
 P   1.7%  61.8%   5.0%

 Initialization:   0.4%
 Other:            2.7%

 Total CPU:     3388.9 seconds
 =====================================



 Reference coefficients greater than 0.0500000
 =============================================
 22222200020           0.9490575
 22222/\00/\          -0.1013417
 22222020020          -0.0843125
 22222200002          -0.0843125
 2222/20\0/\          -0.0651415



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

 Coefficient of reference function:   C(0) = 0.97420554 (fixed)   0.97460428 (relaxed)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.00088512   -0.00097697   -0.00122865
 Singles      0.01570746   -0.06157830   -0.06194452
 Pairs        0.03706335   -0.24302501   -0.24240722
 Total        1.05365593   -0.30558028   -0.30558039
 +++++++++++++++++++++++++++++++++++++++++++++++++++

 ACPF density matrix scaling factor=   1.037694


 Reference energy                    -100.27809415
 Nuclear energy                        24.09405868
 Kinetic energy                       101.45444846
 One electron energy                 -184.15103680
 Two electron energy                   59.47330359
 Virial quotient                       -0.99141709
 Correlation energy                    -0.30558039
 !AQCC STATE 1.1 Energy              -100.583674536901
 !AQCC STATE 1.1 Dipole moment          0.00000000     0.00000000     0.95451680
 Dipole moment /Debye                   0.00000000     0.00000000     2.42598081


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       67.81       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      FILE
 CPU TIMES  *      6636.87   3408.78      8.08      4.28      7.18   3183.97     11.08      6.09      7.18      0.01
 REAL TIME  *      6677.43 SEC
 DISK USED  *         1.54 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING EAQCC(2)       =      -100.58367454  AU                              

 DO IR1                 =         3.00000000   

 DO IR2                 =         1.00000000   
 SETTING I              =         3.00000000                                  
 SETTING R1(3)          =         1.80000000                                  
 SETTING R2(3)          =         2.10000000                                  
 SETTING THETA(3)       =       180.00000000                                  


 Recomputing integrals since geometry changed

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: Linear
 User-specified symmetry elements: X
 Symmetry elements: X
 Rotational constants:      48.1190356     48.1190356      0.0000000 GHz

 Point group  Cs  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  B       5.00    0.000000000    0.000000000    1.142612773
   2  H       1.00    0.000000000    0.000000000    2.942612773
   3  O       8.00    0.000000000    0.000000000   -0.957387227

 Bond lengths in Bohr (Angstrom)

 1-2  1.800000000  1-3  2.100000000
     (0.952518976)     (1.111272139)

 Bond angles

  2-1-3  180.00000000

 NUCLEAR CHARGE:                   14
 NUMBER OF PRIMITIVE AOS:         189
 NUMBER OF SYMMETRY AOS:          167
 NUMBER OF CONTRACTIONS:          141   (  94A'  +  47A"  )
 NUMBER OF CORE ORBITALS:           2   (   2A'  +   0A"  )
 NUMBER OF VALENCE ORBITALS:        9   (   7A'  +   2A"  )


 NUCLEAR REPULSION ENERGY   23.87667888

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 2 1 2   1 2 1 2 1 2 1 2 1 1   3 2 1 3 2 1 3 2 1 3   2 2 1 4 3 2 1 4 3 1
                                        1 1 1 2 1 2 1 2 1 1   3 2 1 3 2 1 1 1 1 1   1 1 2 1 2 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2
                                        1 3 2 1 3 2 2 1 4 3   2 1 4 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2   1 1 1 2 1 2 1 1 1 1   1 1 1 2 1 2 1 2 1 2
                                        1 1 3 2 1 3 2

 Eigenvalues of metric

         1 0.527E-04 0.108E-03 0.149E-03 0.390E-03 0.883E-03 0.991E-03 0.124E-02 0.187E-02
         2 0.883E-03 0.267E-02 0.786E-02 0.140E-01 0.198E-01 0.250E-01 0.283E-01 0.412E-01
 

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

     63.177 MB (compressed) written to integral file ( 23.6%)

     Node minimum: 63.177 MB, node maximum: 63.177 MB
 

 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   25716661.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   2  SEGMENT LENGTH:   15991891      RECORD LENGTH: 524288

 Memory used in sort:      16.55 MW

 SORT1 READ    33388028. AND WROTE    10224149. INTEGRALS IN     30 RECORDS. CPU TIME:     0.95 SEC, REAL TIME:     1.17 SEC
 SORT2 READ    10224149. AND WROTE    25716661. INTEGRALS IN    241 RECORDS. CPU TIME:     1.32 SEC, REAL TIME:     1.53 SEC

 Node minimum:    25716661.  Node maximum:    25716661. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       59.07       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      FILE
 CPU TIMES  *      6644.11      7.23   3408.78      8.08      4.28      7.18   3183.97     11.08      6.09      7.18      0.01
 REAL TIME  *      6685.20 SEC
 DISK USED  *         1.54 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:       7+    7-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 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) 



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

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -100.16003435    120.309318   0.000000   0.000000   1.120454    0
    2      0.000D+00      0.111D-02      -100.16085488    120.280077   0.000000   0.000000   1.135174    1
    3      0.380D-02      0.109D-03      -100.16087717    120.288209   0.000000   0.000000   1.136840    2
    4      0.398D-03      0.231D-04      -100.16087818    120.279217   0.000000   0.000000   1.135118    3
    5      0.643D-04      0.127D-04      -100.16087834    120.284293   0.000000   0.000000   1.135743    4
    6      0.163D-04      0.173D-05      -100.16087834    120.283734   0.000000   0.000000   1.135600    5
    7      0.377D-05      0.313D-06      -100.16087834    120.283788   0.000000   0.000000   1.135593    0
 
 Final occupancy:   6   1
 
 !RHF STATE 1.1 Energy               -100.160878340521
 Nuclear energy                        23.87667888
 One-electron energy                 -184.17945099
 Two-electron energy                   60.14189378
 Virial quotient                       -0.99297469
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000     1.13559282
 Dipole moment /Debye                   0.00000000     0.00000000     2.88620001

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


   Orb  Occ    Energy  Couls-En    Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1   2   -20.5494  -55.1092 -0.002606 -0.011608  0.002314  0.008531 -0.001393 -0.000007 -0.000795  0.000000 -0.002210  0.000000
                                 0.011596  0.000000  0.001781  0.000000  0.000078  0.000000  0.000004  0.000000 -0.000205  0.000863
                                 0.000000  0.000000  0.001907  0.000000  0.000000  0.000010  0.000000  0.000000  0.000276  0.000000
                                 0.000000  0.000000  0.000349  0.000000  0.000000  0.000000 -0.000333  0.000000  0.000000 -0.000331
                                -0.006898 -0.005414  0.000485  0.000000  0.000145  0.000000  0.001487  0.000000  0.000969 -0.000072
                                 0.000000  0.000000  0.000490  0.000000  0.000000  0.997783 -0.007562  0.003758  0.014721 -0.001240
                                 0.000023  0.002104  0.000000  0.003124  0.000000 -0.002631  0.000000  0.007216  0.000000  0.000332
                                 0.000000  0.000007  0.000000  0.000712  0.000274  0.000000  0.000000 -0.000326  0.000000  0.000000
                                -0.000024  0.000000  0.000000  0.002374  0.000000  0.000000  0.000000 -0.000088  0.000000  0.000000
                                 0.000000  0.000016  0.000000  0.000000

   2.1   2    -7.5962  -24.3938  0.994063 -0.015819  0.010092 -0.016578 -0.001825 -0.000883 -0.005367  0.000000  0.003033  0.000000
                                 0.000754  0.000000  0.000692  0.000000  0.000318  0.000000  0.000000  0.000000 -0.000536  0.001081
                                 0.000000  0.000000 -0.007104  0.000000  0.000000 -0.000042  0.000000  0.000000 -0.002008  0.000000
                                 0.000000  0.000000 -0.000569  0.000000  0.000000  0.000000  0.000672  0.000000  0.000000  0.005202
                                 0.002614  0.007861  0.003450  0.000000 -0.001027  0.000000  0.001694  0.000000  0.000407  0.000559
                                 0.000000  0.000000 -0.002066  0.000000  0.000000 -0.001022  0.003050 -0.000209  0.014495 -0.000222
                                 0.000003  0.010731  0.000000  0.003762  0.000000  0.001389  0.000000  0.002204  0.000000  0.000033
                                 0.000000  0.000010  0.000000  0.000298  0.000872  0.000000  0.000000  0.001433  0.000000  0.000000
                                 0.000001  0.000000  0.000000 -0.000650  0.000000  0.000000  0.000000  0.000995  0.000000  0.000000
                                 0.000000 -0.000065  0.000000  0.000000

   3.1   2    -1.3608  -11.2234 -0.070041  0.197019  0.007502 -0.013071 -0.018957 -0.004047  0.004167  0.000000 -0.364865  0.000000
                                 0.054088  0.000000  0.102753  0.000000 -0.002758  0.000000 -0.000378  0.000000  0.001382  0.023501
                                 0.000000  0.000000  0.025421  0.000000  0.000000  0.000643  0.000000  0.000000  0.000167  0.000000
                                 0.000000  0.000000 -0.011996  0.000000  0.000000  0.000000 -0.011952  0.000000  0.000000 -0.001581
                                 0.046486 -0.000736 -0.002998  0.000000 -0.000801  0.000000 -0.013012  0.000000  0.005755  0.002215
                                 0.000000  0.000000  0.003374  0.000000  0.000000 -0.018356  0.830506  0.001925 -0.114314 -0.005072
                                -0.001267 -0.030473  0.000000  0.199562  0.000000 -0.004810  0.000000 -0.042067  0.000000  0.000405
                                 0.000000  0.000141  0.000000 -0.006064  0.006527  0.000000  0.000000  0.021629  0.000000  0.000000
                                 0.000328  0.000000  0.000000  0.006096  0.000000  0.000000  0.000000  0.005490  0.000000  0.000000
                                 0.000000  0.003583  0.000000  0.000000

   4.1   2    -0.7162   -6.4470 -0.049743  0.497032 -0.017772 -0.007188 -0.014008 -0.003210  0.043210  0.000000  0.513007  0.000000
                                -0.243469  0.000000 -0.257445  0.000000  0.000656  0.000000  0.000304  0.000000  0.007336  0.021171
                                 0.000000  0.000000  0.036422  0.000000  0.000000  0.000511  0.000000  0.000000  0.007367  0.000000
                                 0.000000  0.000000 -0.005032  0.000000  0.000000  0.000000 -0.013273  0.000000  0.000000  0.883772
                                -0.076189 -0.169195 -0.026995  0.000000 -0.016964  0.000000 -0.050728  0.000000 -0.011312  0.005762
                                 0.000000  0.000000  0.004255  0.000000  0.000000 -0.004793 -0.136931  0.001228 -0.128045 -0.001360
                                -0.000492 -0.163537  0.000000  0.091538  0.000000 -0.005863  0.000000 -0.025007  0.000000  0.000209
                                 0.000000  0.000030  0.000000 -0.020586 -0.001125  0.000000  0.000000  0.005881  0.000000  0.000000
                                 0.000015  0.000000  0.000000  0.003816  0.000000  0.000000  0.000000 -0.000474  0.000000  0.000000
                                 0.000000  0.005651  0.000000  0.000000

   5.1   2    -0.6362   -9.3476 -0.020338  0.279793 -0.000409 -0.001153 -0.005574 -0.001647  0.002067  0.000000 -0.535586  0.000000
                                 0.001463  0.000000  0.127837  0.000000 -0.002270  0.000000 -0.000412  0.000000 -0.000290  0.015118
                                 0.000000  0.000000  0.019542  0.000000  0.000000  0.000409  0.000000  0.000000 -0.002182  0.000000
                                 0.000000  0.000000 -0.016426  0.000000  0.000000  0.000000 -0.017277  0.000000  0.000000 -0.188412
                                 0.112023  0.065431  0.002362  0.000000  0.002363  0.000000 -0.008104  0.000000  0.011225  0.000416
                                 0.000000  0.000000 -0.001280  0.000000  0.000000 -0.009813 -0.337655  0.003644 -0.297111 -0.002856
                                -0.000601 -0.137882  0.000000  0.854043  0.000000 -0.025399  0.000000 -0.109596  0.000000  0.000621
                                 0.000000  0.000350  0.000000 -0.000284  0.009893  0.000000  0.000000  0.022718  0.000000  0.000000
                                 0.000398  0.000000  0.000000 -0.001379  0.000000  0.000000  0.000000  0.005882  0.000000  0.000000
                                 0.000000  0.002621  0.000000  0.000000

   6.1   2    -0.5445   -8.7583  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.474926  0.000000 -0.079331
                                 0.000000 -0.129476  0.000000  0.000407  0.000000  0.000344  0.000000 -0.001882  0.000000  0.000000
                                 0.000000 -0.036667  0.000000  0.000000 -0.016692  0.000000  0.000000 -0.000547  0.000000  0.000000
                                -0.001224  0.008934  0.000000  0.000000  0.000000 -0.000051  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.003791  0.000000  0.004797  0.000000  0.001013  0.000000  0.000000
                                 0.000000 -0.003233  0.000000  0.000000  0.000341  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.790104  0.000000  0.007814  0.000000  0.012358  0.000000  0.000847  0.000000
                                 0.000326  0.000000  0.023593  0.000000  0.000000  0.000000  0.010061  0.000000  0.000000  0.029317
                                 0.000000  0.000000  0.000397  0.000000  0.000000  0.012799  0.005712  0.000000  0.000000  0.000000
                                 0.002145  0.000000  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2   2    -0.5445   -8.7583  0.474926 -0.079331 -0.129476  0.000407  0.000344 -0.001882  0.000000 -0.036667  0.000000 -0.016692
                                 0.000000 -0.000547  0.000000 -0.001224  0.008934  0.000000  0.000000 -0.000051  0.000000  0.000000
                                 0.003791  0.004797  0.001013  0.000000 -0.003233  0.000000  0.000341  0.790104  0.007814  0.012358
                                 0.000847  0.000326  0.023593  0.000000  0.010061  0.000000  0.029317  0.000000  0.000397  0.000000
                                 0.012799  0.005712  0.000000  0.000000  0.002145  0.000000  0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       59.08       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT
 CPU TIMES  *      6648.38      4.26      7.23   3408.78      8.08      4.28      7.18   3183.97     11.08      6.09      7.18
 REAL TIME  *      6689.59 SEC
 DISK USED  *         1.54 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ESCF(3)        =      -100.16087834  AU                              

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals:  2 (  2  0 )
 Number of active  orbitals:       9 (  7  2 )
 Number of external orbitals:    130 ( 85 45 )

 State symmetry 1

 Number of electrons:    10    Spin symmetry=Singlet   Space symmetry=1
 Number of states:        1
 Number of CSFs:       2744   (8036 determinants, 15876 intermediate states)

 Iteration controls:
             1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
 DIAGCI      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 WERNER      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 INTERNAL    F  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 2 1 3 2 1 1 2   1 2 1 3 1 1 3 4 2 1   2 2 1 3 1 2 1 2 3 1
                                        1 2 1 3 2 4 1 2 3 4   3 1 2 1 1 2 3 1 2 1   3 1 2 2 1 2 1 1 4 3   1 2 3 2 1 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 2   3 1 1 1 2 1 1 2 1 2   1 3 1 2 3 2 1 1 2 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Wavefunction dump at record             2140.2

 Convergence thresholds  0.10E-01 (gradient)  0.10E-05 (energy)  0.10E-02 (step length)

 Number of orbital rotations:     869     (  14 Core/Active  170 Core/Virtual   0 Active/Active  685 Active/Virtual)
 Total number of variables:      8905


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   36   23    0    -100.30198955    -100.30278224   -0.00079269    0.08980679 0.00017053 0.00010331  0.40D-01      2.23
   2   24   16    0    -100.30278392    -100.30278401   -0.00000009    0.00025140 0.00001076 0.00002280  0.95D-03      4.31

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.43D-05

 
 First order charge density matrix for state 1.1 saved on record  2140.2 (density set 1)

 Results for state 1.1
 =====================

 !MCSCF STATE 1.1 Energy             -100.302784008786
 Nuclear energy                        23.87667888
 Kinetic energy                       101.11674307
 One electron energy                 -184.04989189
 Two electron energy                   59.87042900
 Virial ratio                           1.99195030

 !MCSCF STATE 1.1 Dipole moment         0.00000000     0.00000000     0.98946219
 Dipole moment /Debye                   0.00000000     0.00000000     2.51479731


 NATURAL ORBITALS                                        
 ================                                        

   Orb     Occ        Energy       Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1  2.00000   -19.959578    -0.030865 -0.088893  0.004999  0.010407  0.001021  0.000556 -0.007798  0.000000 -0.097766  0.000000
                                 0.051026  0.000000  0.046729  0.000000 -0.000083  0.000000 -0.000053  0.000000 -0.001438 -0.002421
                                 0.000000  0.000000 -0.003553  0.000000  0.000000 -0.000067  0.000000  0.000000 -0.000943  0.000000
                                 0.000000  0.000000  0.000791  0.000000  0.000000  0.000000  0.001459  0.000000  0.000000 -0.152788
                                 0.008683  0.023706  0.004935  0.000000  0.003069  0.000000  0.009578  0.000000  0.003142 -0.001057
                                 0.000000  0.000000 -0.000188  0.000000  0.000000  0.983215 -0.003727  0.004067  0.028350 -0.000973
                                 0.000014  0.025297  0.000000  0.009422  0.000000 -0.002382  0.000000  0.008671  0.000000  0.000276
                                 0.000000  0.000009  0.000000  0.004204  0.000610  0.000000  0.000000 -0.000967  0.000000  0.000000
                                -0.000017  0.000000  0.000000  0.001641  0.000000  0.000000  0.000000  0.000062  0.000000  0.000000
                                 0.000000 -0.000883  0.000000  0.000000

   2.1  2.00000    -7.448765     0.991391 -0.079942  0.012813 -0.015704  0.000266 -0.000443 -0.011223  0.000000 -0.076525  0.000000
                                 0.033784  0.000000  0.038218  0.000000  0.000124  0.000000 -0.000048  0.000000 -0.001560 -0.001507
                                 0.000000  0.000000 -0.011862  0.000000  0.000000 -0.000091  0.000000  0.000000 -0.003076  0.000000
                                 0.000000  0.000000 -0.000227  0.000000  0.000000  0.000000  0.002229  0.000000  0.000000 -0.121193
                                 0.015560  0.032249  0.007165  0.000000  0.001379  0.000000  0.008444  0.000000  0.002191 -0.000227
                                 0.000000  0.000000 -0.002682  0.000000  0.000000  0.012403  0.004539 -0.000140  0.026251 -0.000087
                                 0.000068  0.030236  0.000000  0.007332  0.000000  0.001324  0.000000  0.003368  0.000000  0.000013
                                 0.000000  0.000012  0.000000  0.003161  0.001148  0.000000  0.000000  0.000717  0.000000  0.000000
                                 0.000004  0.000000  0.000000 -0.001372  0.000000  0.000000  0.000000  0.001117  0.000000  0.000000
                                 0.000000 -0.000862  0.000000  0.000000

   3.1  1.99958    -1.430349     0.084576  0.453855 -0.015698 -0.007664 -0.014632 -0.003300  0.040824  0.000000  0.531399  0.000000
                                -0.224516  0.000000 -0.254306  0.000000  0.000807  0.000000  0.000315  0.000000  0.007118  0.019616
                                 0.000000  0.000000  0.033061  0.000000  0.000000  0.000471  0.000000  0.000000  0.007168  0.000000
                                 0.000000  0.000000 -0.003123  0.000000  0.000000  0.000000 -0.011079  0.000000  0.000000  0.874144
                                -0.087561 -0.167884 -0.025850  0.000000 -0.016733  0.000000 -0.046975  0.000000 -0.012002  0.005667
                                 0.000000  0.000000  0.004180  0.000000  0.000000  0.167500 -0.022638  0.001440 -0.085463 -0.001615
                                -0.000506 -0.138801  0.000000 -0.009113  0.000000 -0.002525  0.000000 -0.010200  0.000000  0.000204
                                 0.000000 -0.000003  0.000000 -0.019996 -0.001714  0.000000  0.000000  0.004597  0.000000  0.000000
                                -0.000017  0.000000  0.000000  0.004963  0.000000  0.000000  0.000000 -0.000723  0.000000  0.000000
                                 0.000000  0.005378  0.000000  0.000000

   4.1  1.98816    -1.337435    -0.054476  0.115320  0.007923 -0.035039 -0.014126 -0.003079 -0.003858  0.000000 -0.322379  0.000000
                                 0.072681  0.000000  0.109975  0.000000 -0.002304  0.000000 -0.000330  0.000000  0.000338  0.017365
                                 0.000000  0.000000  0.016213  0.000000  0.000000  0.000493  0.000000  0.000000 -0.000151  0.000000
                                 0.000000  0.000000 -0.007805  0.000000  0.000000  0.000000 -0.006141  0.000000  0.000000 -0.065763
                                 0.035963  0.012183  0.001488  0.000000  0.000645  0.000000 -0.005949  0.000000  0.002581  0.001466
                                 0.000000  0.000000  0.002516  0.000000  0.000000 -0.020526  0.873820  0.008691 -0.053019 -0.005886
                                -0.001326  0.025380  0.000000  0.044347  0.000000 -0.001272  0.000000 -0.032890  0.000000  0.000281
                                 0.000000  0.000071  0.000000 -0.003476  0.004546  0.000000  0.000000  0.015704  0.000000  0.000000
                                 0.000244  0.000000  0.000000  0.003678  0.000000  0.000000  0.000000  0.004393  0.000000  0.000000
                                 0.000000  0.002101  0.000000  0.000000

   5.1  1.98153    -0.667265    -0.044336  0.354156  0.001476  0.027628 -0.012014 -0.002915  0.016811  0.000000 -0.525352  0.000000
                                -0.000377  0.000000  0.108136  0.000000 -0.002626  0.000000 -0.000425  0.000000  0.001896  0.018849
                                 0.000000  0.000000  0.025845  0.000000  0.000000  0.000555  0.000000  0.000000 -0.001012  0.000000
                                 0.000000  0.000000 -0.017389  0.000000  0.000000  0.000000 -0.019911  0.000000  0.000000 -0.081418
                                 0.099711  0.034484 -0.007587  0.000000 -0.000031  0.000000 -0.015084  0.000000  0.012619  0.001532
                                 0.000000  0.000000  0.000558  0.000000  0.000000 -0.016564 -0.180563  0.002231 -0.311867 -0.003026
                                -0.000743 -0.191052  0.000000  0.890941  0.000000 -0.037096  0.000000 -0.111718  0.000000  0.000520
                                 0.000000  0.000354  0.000000 -0.003900  0.009908  0.000000  0.000000  0.026426  0.000000  0.000000
                                 0.000427  0.000000  0.000000  0.002721  0.000000  0.000000  0.000000  0.006433  0.000000  0.000000
                                 0.000000  0.004062  0.000000  0.000000

   6.1  1.96708    -0.546296     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.495908  0.000000 -0.077870
                                 0.000000 -0.129525  0.000000  0.000406  0.000000  0.000345  0.000000 -0.001497  0.000000  0.000000
                                 0.000000 -0.035384  0.000000  0.000000 -0.019963  0.000000  0.000000 -0.000530  0.000000  0.000000
                                -0.004219  0.006997  0.000000  0.000000  0.000000  0.000137  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.004130  0.000000  0.007788  0.000000  0.005085  0.000000  0.000000
                                 0.000000 -0.003490  0.000000  0.000000 -0.000789  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.807962  0.000000 -0.006508  0.000000 -0.012147  0.000000  0.000542  0.000000
                                 0.000307  0.000000  0.018841  0.000000  0.000000  0.000000  0.009517  0.000000  0.000000  0.028390
                                 0.000000  0.000000  0.000390  0.000000  0.000000  0.011527  0.005466  0.000000  0.000000  0.000000
                                 0.002349  0.000000  0.000000  0.000000

   7.1  0.03341     0.656236     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.899221  0.000000  0.089807
                                 0.000000 -0.206059  0.000000 -0.004477  0.000000  0.000660  0.000000 -0.008452  0.000000  0.000000
                                 0.000000 -0.067539  0.000000  0.000000 -0.057423  0.000000  0.000000 -0.000183  0.000000  0.000000
                                 0.028913  0.072939  0.000000  0.000000  0.000000  0.035543  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.004350  0.000000 -0.077276  0.000000 -0.084330  0.000000  0.000000
                                 0.000000  0.003909  0.000000  0.000000  0.031611  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000 -1.444024  0.000000  0.298574  0.000000  0.642051  0.000000  0.011377  0.000000
                                 0.000054  0.000000  0.053656  0.000000  0.000000  0.000000  0.007109  0.000000  0.000000 -0.011055
                                 0.000000  0.000000  0.000377  0.000000  0.000000 -0.005412 -0.002167  0.000000  0.000000  0.000000
                                -0.003921  0.000000  0.000000  0.000000

   8.1  0.01778     1.335513     0.373073  2.454132 -0.007317  0.874637  0.119281  0.027037  0.298548  0.000000 -1.268521  0.000000
                                -0.086075  0.000000 -0.031141  0.000000  0.013334  0.000000 -0.000269  0.000000  0.049526  0.121417
                                 0.000000  0.000000  0.326366  0.000000  0.000000 -0.000422  0.000000  0.000000  0.044566  0.000000
                                 0.000000  0.000000  0.000993  0.000000  0.000000  0.000000 -0.080782  0.000000  0.000000 -0.261540
                                -0.229447 -0.395048 -0.198402  0.000000  0.020688  0.000000  0.135479  0.000000  0.189365 -0.016417
                                 0.000000  0.000000 -0.019288  0.000000  0.000000 -0.032790 -0.268148  0.042312 -1.569114 -0.012007
                                -0.001907 -1.357577  0.000000 -1.731959  0.000000  0.360773  0.000000  0.563263  0.000000  0.014493
                                 0.000000  0.000388  0.000000 -0.159712  0.020294  0.000000  0.000000 -0.049030  0.000000  0.000000
                                 0.001163  0.000000  0.000000 -0.015616  0.000000  0.000000  0.000000 -0.005751  0.000000  0.000000
                                 0.000000 -0.008719  0.000000  0.000000

   9.1  0.01199     1.221139    -0.094442 -0.122902  0.070305  0.142910 -0.055568 -0.001458 -0.095308  0.000000 -0.463903  0.000000
                                 0.497802  0.000000  0.244195  0.000000  0.001644  0.000000 -0.000400  0.000000 -0.014100  0.040731
                                 0.000000  0.000000  0.123317  0.000000  0.000000 -0.000195  0.000000  0.000000  0.017466  0.000000
                                 0.000000  0.000000  0.008590  0.000000  0.000000  0.000000 -0.016240  0.000000  0.000000 -0.107977
                                -0.261134 -0.240766  0.055516  0.000000  0.007212  0.000000  0.074120  0.000000  0.046508 -0.005799
                                 0.000000  0.000000  0.014517  0.000000  0.000000 -0.050877 -1.429543 -0.512069  1.864267  0.030290
                                -0.005376  0.362990  0.000000  0.134473  0.000000 -0.115600  0.000000  0.071250  0.000000 -0.003271
                                 0.000000 -0.000064  0.000000  0.032521 -0.013697  0.000000  0.000000  0.022416  0.000000  0.000000
                                -0.000241  0.000000  0.000000  0.108467  0.000000  0.000000  0.000000 -0.005801  0.000000  0.000000
                                 0.000000  0.005127  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2  1.96708    -0.546296     0.495908 -0.077870 -0.129525  0.000406  0.000345 -0.001497  0.000000 -0.035384  0.000000 -0.019963
                                 0.000000 -0.000530  0.000000 -0.004219  0.006997  0.000000  0.000000  0.000137  0.000000  0.000000
                                 0.004130  0.007788  0.005085  0.000000 -0.003490  0.000000 -0.000789  0.807962 -0.006508 -0.012147
                                 0.000542  0.000307  0.018841  0.000000  0.009517  0.000000  0.028390  0.000000  0.000390  0.000000
                                 0.011527  0.005466  0.000000  0.000000  0.002349  0.000000  0.000000

   2.2  0.03341     0.656236     0.899221  0.089807 -0.206059 -0.004477  0.000660 -0.008452  0.000000 -0.067539  0.000000 -0.057423
                                 0.000000 -0.000183  0.000000  0.028913  0.072939  0.000000  0.000000  0.035543  0.000000  0.000000
                                 0.004350 -0.077276 -0.084330  0.000000  0.003909  0.000000  0.031611 -1.444024  0.298574  0.642051
                                 0.011377  0.000054  0.053656  0.000000  0.007109  0.000000 -0.011055  0.000000  0.000377  0.000000
                                -0.005412 -0.002167  0.000000  0.000000 -0.003921  0.000000  0.000000
 

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 2 1 3 2 1 1 2   1 2 1 1 1 3 3 4 2 1   2 2 1 3 1 2 1 2 3 1
                                        1 2 1 3 2 4 1 2 3 4   3 1 2 1 1 2 3 1 2 1   1 3 2 2 1 2 1 1 4 1   3 2 3 2 1 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1

 Natural orbital dump at molpro section                    2140.2    (Orbital set 2)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       67.56       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF
 CPU TIMES  *      6654.23      5.83      4.26      7.23   3408.78      8.08      4.28      7.18   3183.97     11.08      6.09
 REAL TIME  *      6695.94 SEC
 DISK USED  *         1.54 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ECASSCF(3)     =      -100.30278401  HARTREE                         

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J. Werner, P.J. Knowles, 1987


 AQCC calculation, internal factor=   1.00000     external factor=   0.27473


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

 Number of optimized states:  1  Roots:   1
 Number of reference states:  1  Roots:   1

 Reference symmetry:                   1   Singlet 
 Number of electrons:                 14
 Maximum number of shells:             7
 Maximum number of spin couplings:   132

 Reference space:     1589 conf     2744 CSFs
 N elec internal:    12177 conf    28350 CSFs
 N-1 el internal:    15865 conf    62496 CSFs
 N-2 el internal:    13952 conf    90858 CSFs

 Number of electrons in valence space:                     14
 Maximum number of open shell orbitals in reference space:  8
 Maximum number of open shell orbitals in internal spaces: 12


 Number of closed-shell orbitals:   2 (   2   0 )
 Number of active  orbitals:        9 (   7   2 )
 Number of external orbitals:     130 (  85  45 )
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 Coulomb and exchange operators available. No transformation done.

 Number of p-space configurations:   1

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy 
   1        -100.30278401

 Number of blocks in overlap matrix:    24   Smallest eigenvalue:  0.38D-02
 Number of N-2 electron functions:     121
 Number of N-1 electron functions:   62496

 Number of internal configurations:                14532
 Number of singly external configurations:       4080720
 Number of doubly external configurations:        531540
 Total number of contracted configurations:      4626792
 Total number of uncontracted configurations:  399889092

 Diagonal Coupling coefficients finished.               Storage: 4923029 words, CPU-Time:     10.07 seconds.
 Energy denominators for pairs finished in 1 passes.    Storage:  910824 words, CPU-time:      0.02 seconds.

  ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000  -100.30278401     0.00000000    -0.25838080  0.85D-02  0.19D-01    20.70
    2     1     1     1.03213112    -0.28220488  -100.58498889    -0.28220488    -0.01403743  0.52D-03  0.99D-03   245.82
    3     1     1     1.04315539    -0.30004860  -100.60283260    -0.01784372    -0.00312921  0.22D-03  0.32D-03   471.33
    4     1     1     1.05130602    -0.30401780  -100.60680180    -0.00396920    -0.00065577  0.48D-04  0.43D-04   696.20
    5     1     1     1.05299195    -0.30492123  -100.60770524    -0.00090344    -0.00018374  0.23D-04  0.11D-04   920.71
    6     1     1     1.05293511    -0.30512824  -100.60791225    -0.00020701    -0.00004599  0.50D-05  0.25D-05  1146.55
    7     1     1     1.05304800    -0.30518474  -100.60796875    -0.00005650    -0.00001176  0.12D-05  0.64D-06  1370.85
    8     1     1     1.05322628    -0.30519935  -100.60798336    -0.00001461    -0.00000323  0.31D-06  0.17D-06  1594.79
    9     1     1     1.05326148    -0.30520326  -100.60798727    -0.00000390    -0.00000094  0.11D-06  0.51D-07  1819.09
   10     1     1     1.05326858    -0.30520439  -100.60798839    -0.00000113    -0.00000030  0.35D-07  0.13D-07  2043.50
   11     1     1     1.05328091    -0.30520474  -100.60798875    -0.00000035    -0.00000009  0.11D-07  0.44D-08  2268.30
   12     1     1     1.05329176    -0.30520485  -100.60798886    -0.00000012    -0.00000003  0.31D-08  0.14D-08  2493.29
   13     1     1     1.05329645    -0.30520489  -100.60798890    -0.00000004    -0.00000001  0.14D-08  0.46D-09  2717.13
   14     1     1     1.05329801    -0.30520491  -100.60798892    -0.00000001     0.00000000  0.49D-09  0.15D-09  2940.80
   15     1     1     1.05329900    -0.30520491  -100.60798892     0.00000000     0.00000000  0.20D-09  0.57D-10  3165.73
   16     1     1     1.05329978    -0.30520491  -100.60798892     0.00000000     0.00000000  0.62D-10  0.22D-10  3389.66


 =====================================
 Analysis of CPU times by interactions
 =====================================

       I      S      P

 I   0.9%
 S   1.7%  25.9%
 P   1.7%  61.8%   5.0%

 Initialization:   0.4%
 Other:            2.7%

 Total CPU:     3389.7 seconds
 =====================================



 Reference coefficients greater than 0.0500000
 =============================================
 22222200020           0.9488584
 22222/\00/\          -0.1011142
 22222020020          -0.0841168
 22222200002          -0.0841168
 2222/20\0/\          -0.0651396



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

 Coefficient of reference function:   C(0) = 0.97392959 (fixed)   0.97433531 (relaxed)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.00090505   -0.00098526   -0.00124227
 Singles      0.01574819   -0.06127826   -0.06164022
 Pairs        0.03759984   -0.24294128   -0.24232243
 Total        1.05425308   -0.30520481   -0.30520491
 +++++++++++++++++++++++++++++++++++++++++++++++++++

 ACPF density matrix scaling factor=   1.038099


 Reference energy                    -100.30278401
 Nuclear energy                        23.87667888
 Kinetic energy                       101.34919985
 One electron energy                 -183.79307866
 Two electron energy                   59.30841086
 Virial quotient                       -0.99268656
 Correlation energy                    -0.30520491
 !AQCC STATE 1.1 Energy              -100.607988922512
 !AQCC STATE 1.1 Dipole moment          0.00000000     0.00000000     0.95925221
 Dipole moment /Debye                   0.00000000     0.00000000     2.43801622


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       67.56       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI
 CPU TIMES  *     10063.63   3409.40      5.83      4.26      7.23   3408.78      8.08      4.28      7.18   3183.97     11.08
 REAL TIME  *     10124.64 SEC
 DISK USED  *         1.54 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING EAQCC(3)       =      -100.60798892  AU                              

 DO IR1                 =         4.00000000   

 DO IR2                 =         1.00000000   
 SETTING I              =         4.00000000                                  
 SETTING R1(4)          =         1.90000000                                  
 SETTING R2(4)          =         2.10000000                                  
 SETTING THETA(4)       =       180.00000000                                  


 Recomputing integrals since geometry changed

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: Linear
 User-specified symmetry elements: X
 Symmetry elements: X
 Rotational constants:      47.3577541     47.3577541      0.0000000 GHz

 Point group  Cs  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  B       5.00    0.000000000    0.000000000    1.138989350
   2  H       1.00    0.000000000    0.000000000    3.038989350
   3  O       8.00    0.000000000    0.000000000   -0.961010650

 Bond lengths in Bohr (Angstrom)

 1-2  1.900000000  1-3  2.100000000
     (1.005436697)     (1.111272139)

 Bond angles

  2-1-3  180.00000000

 NUCLEAR CHARGE:                   14
 NUMBER OF PRIMITIVE AOS:         189
 NUMBER OF SYMMETRY AOS:          167
 NUMBER OF CONTRACTIONS:          141   (  94A'  +  47A"  )
 NUMBER OF CORE ORBITALS:           2   (   2A'  +   0A"  )
 NUMBER OF VALENCE ORBITALS:        9   (   7A'  +   2A"  )


 NUCLEAR REPULSION ENERGY   23.67919799

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 2 1 2   1 2 1 2 1 2 1 2 1 1   3 2 1 3 2 1 3 2 1 3   2 2 1 4 3 2 1 4 3 1
                                        1 1 1 2 1 2 1 2 1 1   3 2 1 3 2 1 1 1 1 1   1 1 2 1 2 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2
                                        1 3 2 1 3 2 2 1 4 3   2 1 4 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2   1 1 1 2 1 2 1 1 1 1   1 1 1 2 1 2 1 2 1 2
                                        1 1 3 2 1 3 2

 Eigenvalues of metric

         1 0.550E-04 0.119E-03 0.159E-03 0.459E-03 0.897E-03 0.109E-02 0.125E-02 0.192E-02
         2 0.897E-03 0.289E-02 0.826E-02 0.144E-01 0.201E-01 0.261E-01 0.294E-01 0.440E-01
 

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

     62.915 MB (compressed) written to integral file ( 23.5%)

     Node minimum: 62.915 MB, node maximum: 62.915 MB
 

 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   25716661.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   2  SEGMENT LENGTH:   15991891      RECORD LENGTH: 524288

 Memory used in sort:      16.55 MW

 SORT1 READ    33388028. AND WROTE    10205972. INTEGRALS IN     30 RECORDS. CPU TIME:     0.95 SEC, REAL TIME:     1.17 SEC
 SORT2 READ    10205972. AND WROTE    25716661. INTEGRALS IN    240 RECORDS. CPU TIME:     1.29 SEC, REAL TIME:     1.95 SEC

 Node minimum:    25716661.  Node maximum:    25716661. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       58.82       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC
 CPU TIMES  *     10070.82      7.18   3409.40      5.83      4.26      7.23   3408.78      8.08      4.28      7.18   3183.97
 REAL TIME  *     10133.12 SEC
 DISK USED  *         1.54 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:       7+    7-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 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) 



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

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -100.17691694    119.994867   0.000000   0.000000   1.127345    0
    2      0.000D+00      0.937D-03      -100.17755684    119.968507   0.000000   0.000000   1.139323    1
    3      0.334D-02      0.962D-04      -100.17757494    119.963723   0.000000   0.000000   1.137571    2
    4      0.356D-03      0.190D-04      -100.17757580    119.966384   0.000000   0.000000   1.137176    3
    5      0.648D-04      0.504D-05      -100.17757583    119.963886   0.000000   0.000000   1.136673    4
    6      0.834D-05      0.347D-05      -100.17757583    119.965275   0.000000   0.000000   1.136802    0
 
 Final occupancy:   6   1
 
 !RHF STATE 1.1 Energy               -100.177575831715
 Nuclear energy                        23.67919799
 One-electron energy                 -183.83941147
 Two-electron energy                   59.98263765
 Virial quotient                       -0.99408667
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000     1.13680214
 Dipole moment /Debye                   0.00000000     0.00000000     2.88927358

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


   Orb  Occ    Energy  Couls-En    Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1   2   -20.5494  -55.1028 -0.002692 -0.012000  0.002298  0.007589 -0.001429 -0.000010 -0.000812  0.000000 -0.002272  0.000000
                                 0.010989  0.000000  0.001840  0.000000  0.000082  0.000000  0.000004  0.000000 -0.000213  0.000844
                                 0.000000  0.000000  0.001811  0.000000  0.000000  0.000010  0.000000  0.000000  0.000225  0.000000
                                 0.000000  0.000000  0.000354  0.000000  0.000000  0.000000 -0.000276  0.000000  0.000000 -0.000144
                                -0.006308 -0.004649  0.000495  0.000000  0.000137  0.000000  0.001593  0.000000  0.000900 -0.000093
                                 0.000000  0.000000  0.000379  0.000000  0.000000  0.997806 -0.007466  0.003725  0.014450 -0.001227
                                 0.000023  0.002417  0.000000  0.003129  0.000000 -0.002628  0.000000  0.007006  0.000000  0.000332
                                 0.000000  0.000007  0.000000  0.000752  0.000274  0.000000  0.000000 -0.000318  0.000000  0.000000
                                -0.000024  0.000000  0.000000  0.002338  0.000000  0.000000  0.000000 -0.000090  0.000000  0.000000
                                 0.000000  0.000027  0.000000  0.000000

   2.1   2    -7.6002  -24.3689  0.994241 -0.015637  0.010062 -0.015033 -0.001909 -0.000826 -0.004810  0.000000  0.002940  0.000000
                                 0.001014  0.000000  0.000333  0.000000  0.000315  0.000000 -0.000001  0.000000 -0.000468  0.001160
                                 0.000000  0.000000 -0.007237  0.000000  0.000000 -0.000051  0.000000  0.000000 -0.001968  0.000000
                                 0.000000  0.000000 -0.000528  0.000000  0.000000  0.000000  0.000440  0.000000  0.000000  0.003492
                                 0.003761  0.007668  0.003016  0.000000 -0.000709  0.000000  0.001303  0.000000  0.000461  0.000409
                                 0.000000  0.000000 -0.001937  0.000000  0.000000 -0.001017  0.003062 -0.000186  0.014292 -0.000226
                                 0.000006  0.009716  0.000000  0.003790  0.000000  0.001315  0.000000  0.002117  0.000000  0.000029
                                 0.000000  0.000010  0.000000  0.000130  0.000876  0.000000  0.000000  0.001363  0.000000  0.000000
                                 0.000001  0.000000  0.000000 -0.000744  0.000000  0.000000  0.000000  0.000985  0.000000  0.000000
                                 0.000000 -0.000107  0.000000  0.000000

   3.1   2    -1.3615  -11.2162 -0.064585  0.224182  0.008805 -0.023108 -0.017046 -0.003598 -0.000380  0.000000 -0.361597  0.000000
                                 0.053588  0.000000  0.106097  0.000000 -0.002915  0.000000 -0.000379  0.000000  0.000803  0.025509
                                 0.000000  0.000000  0.025613  0.000000  0.000000  0.000646  0.000000  0.000000 -0.001648  0.000000
                                 0.000000  0.000000 -0.012676  0.000000  0.000000  0.000000 -0.011402  0.000000  0.000000  0.000759
                                 0.036692 -0.008342 -0.000381  0.000000 -0.000483  0.000000 -0.009007  0.000000  0.008985  0.001606
                                 0.000000  0.000000  0.001664  0.000000  0.000000 -0.018924  0.827888  0.002620 -0.117036 -0.005316
                                -0.001302 -0.025736  0.000000  0.200195  0.000000 -0.006557  0.000000 -0.045561  0.000000  0.000382
                                 0.000000  0.000142  0.000000 -0.006895  0.006506  0.000000  0.000000  0.020895  0.000000  0.000000
                                 0.000330  0.000000  0.000000  0.005119  0.000000  0.000000  0.000000  0.005442  0.000000  0.000000
                                 0.000000  0.003366  0.000000  0.000000

   4.1   2    -0.7007   -6.3917 -0.033792  0.570888 -0.018410 -0.015529 -0.008775 -0.001845  0.046278  0.000000  0.464379  0.000000
                                -0.215913  0.000000 -0.237756  0.000000  0.000105  0.000000  0.000266  0.000000  0.008008  0.026639
                                 0.000000  0.000000  0.043369  0.000000  0.000000  0.000485  0.000000  0.000000  0.008094  0.000000
                                 0.000000  0.000000 -0.005537  0.000000  0.000000  0.000000 -0.011809  0.000000  0.000000  0.838690
                                -0.085957 -0.154346 -0.028589  0.000000 -0.014601  0.000000 -0.043696  0.000000 -0.014758  0.004256
                                 0.000000  0.000000  0.004587  0.000000  0.000000 -0.005997 -0.161232  0.002830 -0.151034 -0.001866
                                -0.000533 -0.176331  0.000000  0.142606  0.000000 -0.011668  0.000000 -0.038831  0.000000  0.000156
                                 0.000000  0.000052  0.000000 -0.022137 -0.000494  0.000000  0.000000  0.004518  0.000000  0.000000
                                 0.000041  0.000000  0.000000  0.002060  0.000000  0.000000  0.000000 -0.000346  0.000000  0.000000
                                 0.000000  0.004951  0.000000  0.000000

   5.1   2    -0.6355   -9.2726 -0.016593  0.259825  0.002061 -0.004835 -0.004305 -0.001432 -0.006170  0.000000 -0.558167  0.000000
                                 0.011747  0.000000  0.144118  0.000000 -0.002320  0.000000 -0.000426  0.000000 -0.001583  0.014262
                                 0.000000  0.000000  0.016100  0.000000  0.000000  0.000394  0.000000  0.000000 -0.004362  0.000000
                                 0.000000  0.000000 -0.016874  0.000000  0.000000  0.000000 -0.017028  0.000000  0.000000 -0.231481
                                 0.109615  0.061095  0.007159  0.000000  0.002852  0.000000 -0.005218  0.000000  0.015646  0.000113
                                 0.000000  0.000000 -0.002584  0.000000  0.000000 -0.009904 -0.330628  0.003902 -0.288105 -0.002927
                                -0.000602 -0.121476  0.000000  0.846985  0.000000 -0.025326  0.000000 -0.107895  0.000000  0.000612
                                 0.000000  0.000347  0.000000  0.000662  0.009915  0.000000  0.000000  0.022399  0.000000  0.000000
                                 0.000397  0.000000  0.000000 -0.001951  0.000000  0.000000  0.000000  0.005927  0.000000  0.000000
                                 0.000000  0.002246  0.000000  0.000000

   6.1   2    -0.5449   -8.7523  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.475712  0.000000 -0.075156
                                 0.000000 -0.128057  0.000000  0.000377  0.000000  0.000345  0.000000 -0.002136  0.000000  0.000000
                                 0.000000 -0.036332  0.000000  0.000000 -0.015248  0.000000  0.000000 -0.000553  0.000000  0.000000
                                 0.000114  0.010192  0.000000  0.000000  0.000000  0.000434  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.003200  0.000000  0.001793  0.000000 -0.002817  0.000000  0.000000
                                 0.000000 -0.002683  0.000000  0.000000  0.002065  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.790398  0.000000  0.007146  0.000000  0.011304  0.000000  0.000833  0.000000
                                 0.000326  0.000000  0.024466  0.000000  0.000000  0.000000  0.010085  0.000000  0.000000  0.028920
                                 0.000000  0.000000  0.000397  0.000000  0.000000  0.012513  0.005700  0.000000  0.000000  0.000000
                                 0.002117  0.000000  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2   2    -0.5449   -8.7523  0.475712 -0.075156 -0.128057  0.000377  0.000345 -0.002136  0.000000 -0.036332  0.000000 -0.015248
                                 0.000000 -0.000553  0.000000  0.000114  0.010192  0.000000  0.000000  0.000434  0.000000  0.000000
                                 0.003200  0.001793 -0.002817  0.000000 -0.002683  0.000000  0.002065  0.790398  0.007146  0.011304
                                 0.000833  0.000326  0.024466  0.000000  0.010085  0.000000  0.028920  0.000000  0.000397  0.000000
                                 0.012513  0.005700  0.000000  0.000000  0.002117  0.000000  0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       58.83       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT
 CPU TIMES  *     10074.49      3.66      7.18   3409.40      5.83      4.26      7.23   3408.78      8.08      4.28      7.18
 REAL TIME  *     10136.91 SEC
 DISK USED  *         1.54 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ESCF(4)        =      -100.17757583  AU                              

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals:  2 (  2  0 )
 Number of active  orbitals:       9 (  7  2 )
 Number of external orbitals:    130 ( 85 45 )

 State symmetry 1

 Number of electrons:    10    Spin symmetry=Singlet   Space symmetry=1
 Number of states:        1
 Number of CSFs:       2744   (8036 determinants, 15876 intermediate states)

 Iteration controls:
             1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
 DIAGCI      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 WERNER      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 INTERNAL    F  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 2 1 3 2 1 1 2   1 2 1 1 1 3 3 4 2 1   2 2 1 3 1 2 1 2 3 1
                                        1 2 1 3 2 4 1 2 3 4   3 1 2 1 1 2 3 1 2 1   1 3 2 2 1 2 1 1 4 1   3 2 3 2 1 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 2   3 1 1 1 2 1 1 2 1 2   1 3 1 2 3 2 1 1 2 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Wavefunction dump at record             2140.2

 Convergence thresholds  0.10E-01 (gradient)  0.10E-05 (energy)  0.10E-02 (step length)

 Number of orbital rotations:     869     (  14 Core/Active  170 Core/Virtual   0 Active/Active  685 Active/Virtual)
 Total number of variables:      8905


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   46   23    0    -100.31873781    -100.31937966   -0.00064185    0.07649989 0.00000117 0.00011013  0.36D-01      2.24
   2   25   17    0    -100.31938103    -100.31938113   -0.00000010    0.00020460 0.00001195 0.00002477  0.11D-02      4.35
   3   22   14    0    -100.31938113    -100.31938113    0.00000000    0.00000486 0.00000055 0.00000475  0.67D-04      6.27

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.39D-06

 
 First order charge density matrix for state 1.1 saved on record  2140.2 (density set 1)

 Results for state 1.1
 =====================

 !MCSCF STATE 1.1 Energy             -100.319381125356
 Nuclear energy                        23.67919799
 Kinetic energy                       101.02085536
 One electron energy                 -183.70879742
 Two electron energy                   59.71021830
 Virial ratio                           1.99305614

 !MCSCF STATE 1.1 Dipole moment         0.00000000     0.00000000     0.99082276
 Dipole moment /Debye                   0.00000000     0.00000000     2.51825530


 NATURAL ORBITALS                                        
 ================                                        

   Orb     Occ        Energy       Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1  2.00000   -19.855617    -0.037042 -0.106055  0.005339  0.010862  0.000228  0.000340 -0.009139  0.000000 -0.102342  0.000000
                                 0.048711  0.000000  0.048387  0.000000 -0.000015  0.000000 -0.000055  0.000000 -0.001706 -0.003569
                                 0.000000  0.000000 -0.005208  0.000000  0.000000 -0.000065  0.000000  0.000000 -0.001297  0.000000
                                 0.000000  0.000000  0.000737  0.000000  0.000000  0.000000  0.001223  0.000000  0.000000 -0.159188
                                 0.013210  0.024561  0.005749  0.000000  0.002878  0.000000  0.009016  0.000000  0.004072 -0.000880
                                 0.000000  0.000000 -0.000457  0.000000  0.000000  0.980724 -0.002825  0.003773  0.030407 -0.000878
                                 0.000021  0.028732  0.000000  0.009381  0.000000 -0.001567  0.000000  0.009982  0.000000  0.000289
                                 0.000000  0.000009  0.000000  0.004830  0.000622  0.000000  0.000000 -0.000542  0.000000  0.000000
                                -0.000017  0.000000  0.000000  0.001829  0.000000  0.000000  0.000000  0.000108  0.000000  0.000000
                                 0.000000 -0.000798  0.000000  0.000000

   2.1  2.00000    -7.448325     0.989009 -0.088614  0.012942 -0.013114 -0.000535 -0.000578 -0.011348  0.000000 -0.075361  0.000000
                                 0.030745  0.000000  0.036829  0.000000  0.000177  0.000000 -0.000047  0.000000 -0.001633 -0.002106
                                 0.000000  0.000000 -0.012912  0.000000  0.000000 -0.000093  0.000000  0.000000 -0.003216  0.000000
                                 0.000000  0.000000 -0.000263  0.000000  0.000000  0.000000  0.001668  0.000000  0.000000 -0.120227
                                 0.018916  0.030548  0.007133  0.000000  0.001419  0.000000  0.007157  0.000000  0.002949 -0.000185
                                 0.000000  0.000000 -0.002647  0.000000  0.000000  0.013889  0.004920 -0.000293  0.027121 -0.000045
                                 0.000072  0.030396  0.000000  0.007292  0.000000  0.001839  0.000000  0.004371  0.000000  0.000022
                                 0.000000  0.000012  0.000000  0.003260  0.001148  0.000000  0.000000  0.001007  0.000000  0.000000
                                 0.000004  0.000000  0.000000 -0.001249  0.000000  0.000000  0.000000  0.001140  0.000000  0.000000
                                 0.000000 -0.000801  0.000000  0.000000

   3.1  1.99960    -1.523023     0.102362  0.506875 -0.016324 -0.014821 -0.009405 -0.001891  0.044330  0.000000  0.512817  0.000000
                                -0.197485  0.000000 -0.242212  0.000000  0.000400  0.000000  0.000300  0.000000  0.007888  0.024055
                                 0.000000  0.000000  0.038709  0.000000  0.000000  0.000421  0.000000  0.000000  0.008132  0.000000
                                 0.000000  0.000000 -0.002575  0.000000  0.000000  0.000000 -0.008624  0.000000  0.000000  0.839157
                                -0.101770 -0.155239 -0.027887  0.000000 -0.014444  0.000000 -0.039563  0.000000 -0.016221  0.004154
                                 0.000000  0.000000  0.004622  0.000000  0.000000  0.181546 -0.025338  0.002784 -0.090917 -0.001938
                                -0.000510 -0.143871  0.000000 -0.008095  0.000000 -0.006708  0.000000 -0.017456  0.000000  0.000120
                                 0.000000 -0.000001  0.000000 -0.021478 -0.001647  0.000000  0.000000  0.001993  0.000000  0.000000
                                -0.000015  0.000000  0.000000  0.003385  0.000000  0.000000  0.000000 -0.000929  0.000000  0.000000
                                 0.000000  0.004558  0.000000  0.000000

   4.1  1.98817    -1.338016    -0.051315  0.132210  0.009061 -0.040873 -0.013010 -0.002824 -0.007149  0.000000 -0.319629  0.000000
                                 0.070546  0.000000  0.111691  0.000000 -0.002405  0.000000 -0.000330  0.000000 -0.000083  0.018675
                                 0.000000  0.000000  0.015994  0.000000  0.000000  0.000498  0.000000  0.000000 -0.001614  0.000000
                                 0.000000  0.000000 -0.008368  0.000000  0.000000  0.000000 -0.005882  0.000000  0.000000 -0.062628
                                 0.029384  0.005109  0.003305  0.000000  0.000823  0.000000 -0.002872  0.000000  0.005861  0.001044
                                 0.000000  0.000000  0.001076  0.000000  0.000000 -0.020933  0.871950  0.009168 -0.054919 -0.006064
                                -0.001355  0.028472  0.000000  0.045371  0.000000 -0.002400  0.000000 -0.035177  0.000000  0.000269
                                 0.000000  0.000071  0.000000 -0.004161  0.004532  0.000000  0.000000  0.015313  0.000000  0.000000
                                 0.000246  0.000000  0.000000  0.003050  0.000000  0.000000  0.000000  0.004374  0.000000  0.000000
                                 0.000000  0.001986  0.000000  0.000000

   5.1  1.98154    -0.667383    -0.039723  0.378567  0.003058  0.017417 -0.010324 -0.002563  0.009391  0.000000 -0.520586  0.000000
                                -0.000534  0.000000  0.112407  0.000000 -0.002739  0.000000 -0.000424  0.000000  0.000865  0.020390
                                 0.000000  0.000000  0.025360  0.000000  0.000000  0.000562  0.000000  0.000000 -0.003187  0.000000
                                 0.000000  0.000000 -0.018157  0.000000  0.000000  0.000000 -0.019818  0.000000  0.000000 -0.078239
                                 0.089606  0.022697 -0.003129  0.000000 -0.000083  0.000000 -0.013044  0.000000  0.016102  0.001237
                                 0.000000  0.000000 -0.000902  0.000000  0.000000 -0.017112 -0.183814  0.002884 -0.312364 -0.003265
                                -0.000778 -0.182859  0.000000  0.890964  0.000000 -0.038454  0.000000 -0.113754  0.000000  0.000505
                                 0.000000  0.000354  0.000000 -0.004409  0.009883  0.000000  0.000000  0.025901  0.000000  0.000000
                                 0.000429  0.000000  0.000000  0.001856  0.000000  0.000000  0.000000  0.006409  0.000000  0.000000
                                 0.000000  0.003854  0.000000  0.000000

   6.1  1.96718    -0.546727     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.496709  0.000000 -0.073387
                                 0.000000 -0.127838  0.000000  0.000370  0.000000  0.000347  0.000000 -0.001752  0.000000  0.000000
                                 0.000000 -0.035026  0.000000  0.000000 -0.018670  0.000000  0.000000 -0.000536  0.000000  0.000000
                                -0.002931  0.008280  0.000000  0.000000  0.000000  0.000656  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.003493  0.000000  0.004608  0.000000  0.001097  0.000000  0.000000
                                 0.000000 -0.002959  0.000000  0.000000  0.000873  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.808255  0.000000 -0.007184  0.000000 -0.013397  0.000000  0.000529  0.000000
                                 0.000308  0.000000  0.019611  0.000000  0.000000  0.000000  0.009542  0.000000  0.000000  0.027995
                                 0.000000  0.000000  0.000390  0.000000  0.000000  0.011148  0.005459  0.000000  0.000000  0.000000
                                 0.002315  0.000000  0.000000  0.000000

   7.1  0.03329     0.658666     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.895749  0.000000  0.085474
                                 0.000000 -0.208253  0.000000 -0.004255  0.000000  0.000653  0.000000 -0.008816  0.000000  0.000000
                                 0.000000 -0.070437  0.000000  0.000000 -0.053393  0.000000  0.000000 -0.000195  0.000000  0.000000
                                 0.031385  0.073507  0.000000  0.000000  0.000000  0.035453  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.004288  0.000000 -0.074541  0.000000 -0.084752  0.000000  0.000000
                                 0.000000  0.005259  0.000000  0.000000  0.034685  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000 -1.446061  0.000000  0.298966  0.000000  0.648766  0.000000  0.011362  0.000000
                                 0.000056  0.000000  0.056976  0.000000  0.000000  0.000000  0.007127  0.000000  0.000000 -0.011764
                                 0.000000  0.000000  0.000375  0.000000  0.000000 -0.003065 -0.002371  0.000000  0.000000  0.000000
                                -0.004050  0.000000  0.000000  0.000000

   8.1  0.01777     1.335237     0.345485  2.330751 -0.012166  0.853034  0.109831  0.024641  0.295832  0.000000 -1.279139  0.000000
                                -0.089430  0.000000 -0.025096  0.000000  0.014264  0.000000 -0.000260  0.000000  0.050313  0.113817
                                 0.000000  0.000000  0.326237  0.000000  0.000000 -0.000397  0.000000  0.000000  0.049016  0.000000
                                 0.000000  0.000000  0.005329  0.000000  0.000000  0.000000 -0.081980  0.000000  0.000000 -0.237430
                                -0.194291 -0.345048 -0.194116  0.000000  0.018386  0.000000  0.117927  0.000000  0.168845 -0.016083
                                 0.000000  0.000000 -0.014840  0.000000  0.000000 -0.029286 -0.251142  0.039082 -1.564497 -0.010598
                                -0.001687 -1.336722  0.000000 -1.734882  0.000000  0.370446  0.000000  0.575431  0.000000  0.014604
                                 0.000000  0.000388  0.000000 -0.152008  0.020469  0.000000  0.000000 -0.045325  0.000000  0.000000
                                 0.001160  0.000000  0.000000 -0.013154  0.000000  0.000000  0.000000 -0.005450  0.000000  0.000000
                                 0.000000 -0.007739  0.000000  0.000000

   9.1  0.01198     1.223152    -0.106462 -0.175793  0.069264  0.114137 -0.059750 -0.002498 -0.083445  0.000000 -0.473593  0.000000
                                 0.466339  0.000000  0.239952  0.000000  0.002089  0.000000 -0.000404  0.000000 -0.012797  0.037249
                                 0.000000  0.000000  0.118673  0.000000  0.000000 -0.000180  0.000000  0.000000  0.017653  0.000000
                                 0.000000  0.000000  0.009476  0.000000  0.000000  0.000000 -0.015501  0.000000  0.000000 -0.099986
                                -0.220392 -0.194546  0.047523  0.000000  0.005874  0.000000  0.068931  0.000000  0.039851 -0.004850
                                 0.000000  0.000000  0.012092  0.000000  0.000000 -0.048606 -1.421861 -0.515945  1.851068  0.031223
                                -0.005202  0.365072  0.000000  0.128386  0.000000 -0.110895  0.000000  0.068828  0.000000 -0.003166
                                 0.000000 -0.000064  0.000000  0.035014 -0.013556  0.000000  0.000000  0.024088  0.000000  0.000000
                                -0.000237  0.000000  0.000000  0.108077  0.000000  0.000000  0.000000 -0.005734  0.000000  0.000000
                                 0.000000  0.006076  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2  1.96718    -0.546727     0.496709 -0.073387 -0.127838  0.000370  0.000347 -0.001752  0.000000 -0.035026  0.000000 -0.018670
                                 0.000000 -0.000536  0.000000 -0.002931  0.008280  0.000000  0.000000  0.000656  0.000000  0.000000
                                 0.003493  0.004608  0.001097  0.000000 -0.002959  0.000000  0.000873  0.808255 -0.007184 -0.013397
                                 0.000529  0.000308  0.019611  0.000000  0.009542  0.000000  0.027995  0.000000  0.000390  0.000000
                                 0.011148  0.005459  0.000000  0.000000  0.002315  0.000000  0.000000

   2.2  0.03329     0.658666     0.895749  0.085474 -0.208253 -0.004255  0.000653 -0.008816  0.000000 -0.070437  0.000000 -0.053393
                                 0.000000 -0.000195  0.000000  0.031385  0.073507  0.000000  0.000000  0.035453  0.000000  0.000000
                                 0.004288 -0.074541 -0.084752  0.000000  0.005259  0.000000  0.034685 -1.446061  0.298966  0.648766
                                 0.011362  0.000056  0.056976  0.000000  0.007127  0.000000 -0.011764  0.000000  0.000375  0.000000
                                -0.003065 -0.002371  0.000000  0.000000 -0.004050  0.000000  0.000000
 

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 2 1 3 2 1 1 2   1 2 1 1 1 3 3 4 2 1   2 2 1 3 1 2 1 2 3 1
                                        1 2 1 3 2 4 1 2 3 4   3 1 2 1 1 3 2 1 2 1   1 3 2 2 1 2 1 1 1 4   3 2 3 2 1 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 2   3 1 1 1 2 1 1 2 1 2   1 3 1 2 3 2 1 2 1 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Natural orbital dump at molpro section                    2140.2    (Orbital set 2)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       67.30       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF
 CPU TIMES  *     10082.28      7.79      3.66      7.18   3409.40      5.83      4.26      7.23   3408.78      8.08      4.28
 REAL TIME  *     10145.35 SEC
 DISK USED  *         1.54 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ECASSCF(4)     =      -100.31938113  HARTREE                         

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J. Werner, P.J. Knowles, 1987


 AQCC calculation, internal factor=   1.00000     external factor=   0.27473


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

 Number of optimized states:  1  Roots:   1
 Number of reference states:  1  Roots:   1

 Reference symmetry:                   1   Singlet 
 Number of electrons:                 14
 Maximum number of shells:             7
 Maximum number of spin couplings:   132

 Reference space:     1589 conf     2744 CSFs
 N elec internal:    12177 conf    28350 CSFs
 N-1 el internal:    15865 conf    62496 CSFs
 N-2 el internal:    13952 conf    90858 CSFs

 Number of electrons in valence space:                     14
 Maximum number of open shell orbitals in reference space:  8
 Maximum number of open shell orbitals in internal spaces: 12


 Number of closed-shell orbitals:   2 (   2   0 )
 Number of active  orbitals:        9 (   7   2 )
 Number of external orbitals:     130 (  85  45 )
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 Coulomb and exchange operators available. No transformation done.

 Number of p-space configurations:   1

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy 
   1        -100.31938113

 Number of blocks in overlap matrix:    24   Smallest eigenvalue:  0.38D-02
 Number of N-2 electron functions:     121
 Number of N-1 electron functions:   62496

 Number of internal configurations:                14532
 Number of singly external configurations:       4080720
 Number of doubly external configurations:        531540
 Total number of contracted configurations:      4626792
 Total number of uncontracted configurations:  399889092

 Diagonal Coupling coefficients finished.               Storage: 4923029 words, CPU-Time:     10.09 seconds.
 Energy denominators for pairs finished in 1 passes.    Storage:  910824 words, CPU-time:      0.02 seconds.

  ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000  -100.31938113     0.00000000    -0.25672657  0.83D-02  0.18D-01    20.70
    2     1     1     1.03152603    -0.28026537  -100.59964649    -0.28026537    -0.01462211  0.52D-03  0.10D-02   245.93
    3     1     1     1.04276521    -0.29886649  -100.61824761    -0.01860112    -0.00354640  0.22D-03  0.37D-03   471.80
    4     1     1     1.05157469    -0.30343003  -100.62281115    -0.00456354    -0.00080039  0.51D-04  0.53D-04   696.90
    5     1     1     1.05353066    -0.30456904  -100.62395017    -0.00113902    -0.00023495  0.26D-04  0.15D-04   921.45
    6     1     1     1.05348382    -0.30484079  -100.62422191    -0.00027175    -0.00006490  0.69D-05  0.33D-05  1146.06
    7     1     1     1.05362714    -0.30491964  -100.62430076    -0.00007885    -0.00001803  0.17D-05  0.95D-06  1371.35
    8     1     1     1.05385795    -0.30494212  -100.62432324    -0.00002248    -0.00000523  0.44D-06  0.28D-06  1595.51
    9     1     1     1.05390879    -0.30494854  -100.62432966    -0.00000642    -0.00000161  0.17D-06  0.89D-07  1819.17
   10     1     1     1.05392206    -0.30495051  -100.62433163    -0.00000197    -0.00000054  0.56D-07  0.23D-07  2044.51
   11     1     1     1.05394014    -0.30495115  -100.62433228    -0.00000064    -0.00000018  0.20D-07  0.84D-08  2268.45
   12     1     1     1.05395628    -0.30495138  -100.62433250    -0.00000023    -0.00000006  0.56D-08  0.29D-08  2492.19
   13     1     1     1.05396367    -0.30495146  -100.62433258    -0.00000008    -0.00000002  0.25D-08  0.99D-09  2717.15
   14     1     1     1.05396638    -0.30495149  -100.62433261    -0.00000003    -0.00000001  0.95D-09  0.34D-09  2941.19
   15     1     1     1.05396801    -0.30495150  -100.62433263    -0.00000001     0.00000000  0.43D-09  0.13D-09  3165.84
   16     1     1     1.05396934    -0.30495150  -100.62433263     0.00000000     0.00000000  0.14D-09  0.55D-10  3389.49
   17     1     1     1.05397040    -0.30495151  -100.62433263     0.00000000     0.00000000  0.62D-10  0.20D-10  3613.19


 =====================================
 Analysis of CPU times by interactions
 =====================================

       I      S      P

 I   0.9%
 S   1.7%  25.9%
 P   1.7%  61.8%   5.0%

 Initialization:   0.4%
 Other:            2.7%

 Total CPU:     3613.2 seconds
 =====================================



 Reference coefficients greater than 0.0500000
 =============================================
 22222200020           0.9486067
 22222/\00/\          -0.1009000
 22222020020          -0.0839368
 22222200002          -0.0839368
 2222/20\0/\          -0.0651510



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

 Coefficient of reference function:   C(0) = 0.97360902 (fixed)   0.97402229 (relaxed)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.00092701   -0.00099426   -0.00125750
 Singles      0.01581832   -0.06103461   -0.06139193
 Pairs        0.03820211   -0.24292226   -0.24230208
 Total        1.05494744   -0.30495114   -0.30495151
 +++++++++++++++++++++++++++++++++++++++++++++++++++

 ACPF density matrix scaling factor=   1.038571


 Reference energy                    -100.31938113
 Nuclear energy                        23.67919799
 Kinetic energy                       101.25600615
 One electron energy                 -183.45502782
 Two electron energy                   59.15149719
 Virial quotient                       -0.99376162
 Correlation energy                    -0.30495151
 !AQCC STATE 1.1 Energy              -100.624332632296
 !AQCC STATE 1.1 Dipole moment          0.00000000     0.00000000     0.96255885
 Dipole moment /Debye                   0.00000000     0.00000000     2.44642031


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       67.30       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI
 CPU TIMES  *     13715.27   3632.97      7.79      3.66      7.18   3409.40      5.83      4.26      7.23   3408.78      8.08
 REAL TIME  *     13800.89 SEC
 DISK USED  *         1.61 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING EAQCC(4)       =      -100.62433263  AU                              

 DO IR1                 =         5.00000000   

 DO IR2                 =         1.00000000   
 SETTING I              =         5.00000000                                  
 SETTING R1(5)          =         2.00000000                                  
 SETTING R2(5)          =         2.10000000                                  
 SETTING THETA(5)       =       180.00000000                                  


 Recomputing integrals since geometry changed

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: Linear
 User-specified symmetry elements: X
 Symmetry elements: X
 Rotational constants:      46.5967998     46.5967998      0.0000000 GHz

 Point group  Cs  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  B       5.00    0.000000000    0.000000000    1.135365926
   2  H       1.00    0.000000000    0.000000000    3.135365926
   3  O       8.00    0.000000000    0.000000000   -0.964634074

 Bond lengths in Bohr (Angstrom)

 1-2  2.000000000  1-3  2.100000000
     (1.058354418)     (1.111272139)

 Bond angles

  2-1-3  179.99999829

 NUCLEAR CHARGE:                   14
 NUMBER OF PRIMITIVE AOS:         189
 NUMBER OF SYMMETRY AOS:          167
 NUMBER OF CONTRACTIONS:          141   (  94A'  +  47A"  )
 NUMBER OF CORE ORBITALS:           2   (   2A'  +   0A"  )
 NUMBER OF VALENCE ORBITALS:        9   (   7A'  +   2A"  )


 NUCLEAR REPULSION ENERGY   23.49883856

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 2 1 2   1 2 1 2 1 2 1 2 1 1   3 2 1 3 2 1 3 2 1 3   2 2 1 4 3 2 1 4 3 1
                                        1 1 1 2 1 2 1 2 1 1   3 2 1 3 2 1 1 1 1 1   1 1 2 1 2 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2
                                        1 3 2 1 3 2 2 1 4 3   2 1 4 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2   1 1 1 2 1 2 1 1 1 1   1 1 1 2 1 2 1 2 1 2
                                        1 1 3 2 1 3 2

 Eigenvalues of metric

         1 0.573E-04 0.129E-03 0.172E-03 0.536E-03 0.911E-03 0.119E-02 0.128E-02 0.197E-02
         2 0.911E-03 0.317E-02 0.863E-02 0.145E-01 0.204E-01 0.273E-01 0.305E-01 0.471E-01
 

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

     62.652 MB (compressed) written to integral file ( 23.5%)

     Node minimum: 62.652 MB, node maximum: 62.652 MB
 

 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   25716661.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   2  SEGMENT LENGTH:   15991891      RECORD LENGTH: 524288

 Memory used in sort:      16.55 MW

 SORT1 READ    33388028. AND WROTE    10187995. INTEGRALS IN     30 RECORDS. CPU TIME:     0.95 SEC, REAL TIME:     1.18 SEC
 SORT2 READ    10187995. AND WROTE    25716661. INTEGRALS IN    239 RECORDS. CPU TIME:     1.29 SEC, REAL TIME:     1.51 SEC

 Node minimum:    25716661.  Node maximum:    25716661. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       58.56       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC
 CPU TIMES  *     13722.46      7.17   3632.97      7.79      3.66      7.18   3409.40      5.83      4.26      7.23   3408.78
 REAL TIME  *     13808.70 SEC
 DISK USED  *         1.61 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:       7+    7-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 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) 



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

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -100.18742814    119.694814   0.000000   0.000000   1.132270    0
    2      0.000D+00      0.806D-03      -100.18794562    119.671237   0.000000   0.000000   1.141937    1
    3      0.283D-02      0.899D-04      -100.18796127    119.655220   0.000000   0.000000   1.137254    2
    4      0.325D-03      0.252D-04      -100.18796210    119.666820   0.000000   0.000000   1.138007    3
    5      0.648D-04      0.160D-04      -100.18796235    119.660678   0.000000   0.000000   1.136835    4
    6      0.185D-04      0.123D-05      -100.18796236    119.660839   0.000000   0.000000   1.136693    5
    7      0.380D-05      0.301D-06      -100.18796236    119.660842   0.000000   0.000000   1.136683    0
 
 Final occupancy:   6   1
 
 !RHF STATE 1.1 Energy               -100.187962357943
 Nuclear energy                        23.49883856
 One-electron energy                 -183.51722208
 Two-electron energy                   59.83042117
 Virial quotient                       -0.99504054
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000     1.13668324
 Dipole moment /Debye                   0.00000000     0.00000000     2.88897140

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


   Orb  Occ    Energy  Couls-En    Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1   2   -20.5498  -55.0970 -0.002777 -0.012390  0.002290  0.006663 -0.001462 -0.000014 -0.000890  0.000000 -0.002353  0.000000
                                 0.010418  0.000000  0.001921  0.000000  0.000087  0.000000  0.000004  0.000000 -0.000230  0.000811
                                 0.000000  0.000000  0.001651  0.000000  0.000000  0.000010  0.000000  0.000000  0.000153  0.000000
                                 0.000000  0.000000  0.000357  0.000000  0.000000  0.000000 -0.000240  0.000000  0.000000  0.000028
                                -0.005656 -0.004001  0.000542  0.000000  0.000121  0.000000  0.001645  0.000000  0.000869 -0.000111
                                 0.000000  0.000000  0.000272  0.000000  0.000000  0.997831 -0.007364  0.003690  0.014254 -0.001213
                                 0.000022  0.002797  0.000000  0.003131  0.000000 -0.002616  0.000000  0.006818  0.000000  0.000332
                                 0.000000  0.000007  0.000000  0.000792  0.000274  0.000000  0.000000 -0.000307  0.000000  0.000000
                                -0.000024  0.000000  0.000000  0.002292  0.000000  0.000000  0.000000 -0.000091  0.000000  0.000000
                                 0.000000  0.000036  0.000000  0.000000

   2.1   2    -7.6047  -24.3474  0.994366 -0.015609  0.009894 -0.013151 -0.001978 -0.000783 -0.004058  0.000000  0.002846  0.000000
                                 0.001304  0.000000 -0.000112  0.000000  0.000335  0.000000 -0.000002  0.000000 -0.000369  0.001192
                                 0.000000  0.000000 -0.007158  0.000000  0.000000 -0.000057  0.000000  0.000000 -0.001825  0.000000
                                 0.000000  0.000000 -0.000497  0.000000  0.000000  0.000000  0.000222  0.000000  0.000000  0.002400
                                 0.004361  0.007307  0.002472  0.000000 -0.000468  0.000000  0.000918  0.000000  0.000383  0.000278
                                 0.000000  0.000000 -0.001772  0.000000  0.000000 -0.001015  0.003062 -0.000168  0.013987 -0.000229
                                 0.000008  0.008433  0.000000  0.003806  0.000000  0.001274  0.000000  0.002122  0.000000  0.000027
                                 0.000000  0.000010  0.000000 -0.000010  0.000879  0.000000  0.000000  0.001322  0.000000  0.000000
                                 0.000001  0.000000  0.000000 -0.000778  0.000000  0.000000  0.000000  0.000979  0.000000  0.000000
                                 0.000000 -0.000134  0.000000  0.000000

   3.1   2    -1.3624  -11.2097 -0.060020  0.246906  0.009431 -0.032863 -0.015486 -0.003205 -0.003813  0.000000 -0.360120  0.000000
                                 0.055050  0.000000  0.110186  0.000000 -0.003010  0.000000 -0.000377  0.000000  0.000316  0.027389
                                 0.000000  0.000000  0.025869  0.000000  0.000000  0.000646  0.000000  0.000000 -0.003146  0.000000
                                 0.000000  0.000000 -0.012997  0.000000  0.000000  0.000000 -0.010875  0.000000  0.000000  0.002603
                                 0.028487 -0.014345  0.001466  0.000000 -0.000286  0.000000 -0.005867  0.000000  0.011372  0.001033
                                 0.000000  0.000000  0.000364  0.000000  0.000000 -0.019302  0.826064  0.003144 -0.119153 -0.005486
                                -0.001322 -0.020904  0.000000  0.200791  0.000000 -0.008041  0.000000 -0.048702  0.000000  0.000359
                                 0.000000  0.000142  0.000000 -0.007466  0.006499  0.000000  0.000000  0.020166  0.000000  0.000000
                                 0.000332  0.000000  0.000000  0.004135  0.000000  0.000000  0.000000  0.005391  0.000000  0.000000
                                 0.000000  0.003118  0.000000  0.000000

   4.1   2    -0.6862   -6.4192 -0.022499  0.632001 -0.019526 -0.022922 -0.005091 -0.000856  0.045329  0.000000  0.395163  0.000000
                                -0.185763  0.000000 -0.210737  0.000000 -0.000301  0.000000  0.000225  0.000000  0.008060  0.030831
                                 0.000000  0.000000  0.048768  0.000000  0.000000  0.000470  0.000000  0.000000  0.007936  0.000000
                                 0.000000  0.000000 -0.005886  0.000000  0.000000  0.000000 -0.010706  0.000000  0.000000  0.786608
                                -0.087390 -0.136765 -0.027325  0.000000 -0.012798  0.000000 -0.038118  0.000000 -0.016968  0.003146
                                 0.000000  0.000000  0.004777  0.000000  0.000000 -0.006893 -0.191766  0.003849 -0.176901 -0.002204
                                -0.000553 -0.186455  0.000000  0.217676  0.000000 -0.016606  0.000000 -0.053152  0.000000  0.000138
                                 0.000000  0.000085  0.000000 -0.023066  0.000474  0.000000  0.000000  0.004311  0.000000  0.000000
                                 0.000077  0.000000  0.000000  0.000522  0.000000  0.000000  0.000000 -0.000004  0.000000  0.000000
                                 0.000000  0.004361  0.000000  0.000000

   5.1   2    -0.6343   -9.1197 -0.013630  0.215184  0.004870 -0.006991 -0.003399 -0.001306 -0.012845  0.000000 -0.589269  0.000000
                                 0.025146  0.000000  0.164288  0.000000 -0.002329  0.000000 -0.000446  0.000000 -0.002795  0.012345
                                 0.000000  0.000000  0.011600  0.000000  0.000000  0.000366  0.000000  0.000000 -0.006029  0.000000
                                 0.000000  0.000000 -0.017073  0.000000  0.000000  0.000000 -0.016629  0.000000  0.000000 -0.294927
                                 0.110615  0.061498  0.010756  0.000000  0.003635  0.000000 -0.002192  0.000000  0.019546 -0.000165
                                 0.000000  0.000000 -0.003619  0.000000  0.000000 -0.009737 -0.316694  0.003969 -0.273857 -0.002909
                                -0.000585 -0.101117  0.000000  0.830786  0.000000 -0.024481  0.000000 -0.104022  0.000000  0.000602
                                 0.000000  0.000341  0.000000  0.002632  0.009885  0.000000  0.000000  0.022044  0.000000  0.000000
                                 0.000393  0.000000  0.000000 -0.002357  0.000000  0.000000  0.000000  0.005966  0.000000  0.000000
                                 0.000000  0.001801  0.000000  0.000000

   6.1   2    -0.5455   -8.7469  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.476404  0.000000 -0.072008
                                 0.000000 -0.127003  0.000000  0.000369  0.000000  0.000346  0.000000 -0.002329  0.000000  0.000000
                                 0.000000 -0.036267  0.000000  0.000000 -0.014174  0.000000  0.000000 -0.000557  0.000000  0.000000
                                 0.001170  0.011329  0.000000  0.000000  0.000000  0.001023  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.002719  0.000000 -0.000437  0.000000 -0.005659  0.000000  0.000000
                                 0.000000 -0.002131  0.000000  0.000000  0.003455  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.790666  0.000000  0.006493  0.000000  0.010142  0.000000  0.000819  0.000000
                                 0.000327  0.000000  0.025096  0.000000  0.000000  0.000000  0.010114  0.000000  0.000000  0.028495
                                 0.000000  0.000000  0.000397  0.000000  0.000000  0.012289  0.005676  0.000000  0.000000  0.000000
                                 0.002070  0.000000  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2   2    -0.5455   -8.7469  0.476404 -0.072008 -0.127003  0.000369  0.000346 -0.002329  0.000000 -0.036267  0.000000 -0.014174
                                 0.000000 -0.000557  0.000000  0.001170  0.011329  0.000000  0.000000  0.001023  0.000000  0.000000
                                 0.002719 -0.000437 -0.005659  0.000000 -0.002131  0.000000  0.003455  0.790666  0.006493  0.010142
                                 0.000819  0.000327  0.025096  0.000000  0.010114  0.000000  0.028495  0.000000  0.000397  0.000000
                                 0.012289  0.005676  0.000000  0.000000  0.002070  0.000000  0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       58.57       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT
 CPU TIMES  *     13726.72      4.25      7.17   3632.97      7.79      3.66      7.18   3409.40      5.83      4.26      7.23
 REAL TIME  *     13813.09 SEC
 DISK USED  *         1.61 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ESCF(5)        =      -100.18796236  AU                              

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals:  2 (  2  0 )
 Number of active  orbitals:       9 (  7  2 )
 Number of external orbitals:    130 ( 85 45 )

 State symmetry 1

 Number of electrons:    10    Spin symmetry=Singlet   Space symmetry=1
 Number of states:        1
 Number of CSFs:       2744   (8036 determinants, 15876 intermediate states)

 Iteration controls:
             1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
 DIAGCI      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 WERNER      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 INTERNAL    F  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 2 1 3 2 1 1 2   1 2 1 1 1 3 3 4 2 1   2 2 1 3 1 2 1 2 3 1
                                        1 2 1 3 2 4 1 2 3 4   3 1 2 1 1 3 2 1 2 1   1 3 2 2 1 2 1 1 1 4   3 2 3 2 1 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 2   3 1 1 1 2 1 1 2 1 2   1 3 1 2 3 2 1 2 1 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Wavefunction dump at record             2140.2

 Convergence thresholds  0.10E-01 (gradient)  0.10E-05 (energy)  0.10E-02 (step length)

 Number of orbital rotations:     869     (  14 Core/Active  170 Core/Virtual   0 Active/Active  685 Active/Virtual)
 Total number of variables:      8905


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   46   23    0    -100.32915636    -100.32968858   -0.00053222    0.06596311 0.00000207 0.00011516  0.33D-01      2.26
   2   25   17    0    -100.32968969    -100.32968979   -0.00000010    0.00017644 0.00001471 0.00002834  0.12D-02      4.37
   3   21   14    0    -100.32968979    -100.32968979    0.00000000    0.00000595 0.00000079 0.00000630  0.88D-04      6.31

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.52D-06

 
 First order charge density matrix for state 1.1 saved on record  2140.2 (density set 1)

 Results for state 1.1
 =====================

 !MCSCF STATE 1.1 Energy             -100.329689787577
 Nuclear energy                        23.49883856
 Kinetic energy                       100.93546501
 One electron energy                 -183.38619716
 Two electron energy                   59.55766881
 Virial ratio                           1.99399839

 !MCSCF STATE 1.1 Dipole moment         0.00000000     0.00000000     0.99082159
 Dipole moment /Debye                   0.00000000     0.00000000     2.51825233


 NATURAL ORBITALS                                        
 ================                                        

   Orb     Occ        Energy       Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1  2.00000   -19.744657    -0.042880 -0.121068  0.005862  0.011233 -0.000420  0.000150 -0.009950  0.000000 -0.105909  0.000000
                                 0.045336  0.000000  0.049362  0.000000  0.000021  0.000000 -0.000059  0.000000 -0.001908 -0.004524
                                 0.000000  0.000000 -0.006729  0.000000  0.000000 -0.000061  0.000000  0.000000 -0.001570  0.000000
                                 0.000000  0.000000  0.000525  0.000000  0.000000  0.000000  0.000868  0.000000  0.000000 -0.165233
                                 0.017124  0.024632  0.006158  0.000000  0.002747  0.000000  0.008465  0.000000  0.005062 -0.000733
                                 0.000000  0.000000 -0.000733  0.000000  0.000000  0.977934 -0.002369  0.003584  0.031711 -0.000826
                                 0.000021  0.031404  0.000000  0.009370  0.000000 -0.000944  0.000000  0.011020  0.000000  0.000302
                                 0.000000  0.000009  0.000000  0.005404  0.000625  0.000000  0.000000 -0.000142  0.000000  0.000000
                                -0.000017  0.000000  0.000000  0.001991  0.000000  0.000000  0.000000  0.000154  0.000000  0.000000
                                 0.000000 -0.000707  0.000000  0.000000

   2.1  2.00000    -7.448564     0.987117 -0.095072  0.013042 -0.010373 -0.001133 -0.000685 -0.010775  0.000000 -0.073789  0.000000
                                 0.027395  0.000000  0.035048  0.000000  0.000225  0.000000 -0.000048  0.000000 -0.001605 -0.002535
                                 0.000000  0.000000 -0.013512  0.000000  0.000000 -0.000093  0.000000  0.000000 -0.003159  0.000000
                                 0.000000  0.000000 -0.000410  0.000000  0.000000  0.000000  0.001086  0.000000  0.000000 -0.118958
                                 0.021022  0.028423  0.006629  0.000000  0.001464  0.000000  0.006032  0.000000  0.003508 -0.000174
                                 0.000000  0.000000 -0.002575  0.000000  0.000000  0.015323  0.004931 -0.000353  0.027198 -0.000041
                                 0.000069  0.029599  0.000000  0.007277  0.000000  0.002175  0.000000  0.005135  0.000000  0.000029
                                 0.000000  0.000012  0.000000  0.003327  0.001141  0.000000  0.000000  0.001265  0.000000  0.000000
                                 0.000003  0.000000  0.000000 -0.001102  0.000000  0.000000  0.000000  0.001161  0.000000  0.000000
                                 0.000000 -0.000732  0.000000  0.000000

   3.1  1.99963    -1.623020     0.115637  0.541592 -0.017719 -0.020485 -0.005660 -0.000828  0.044467  0.000000  0.492068  0.000000
                                -0.169107  0.000000 -0.228503  0.000000  0.000212  0.000000  0.000296  0.000000  0.008178  0.026841
                                 0.000000  0.000000  0.042554  0.000000  0.000000  0.000372  0.000000  0.000000  0.008466  0.000000
                                 0.000000  0.000000 -0.001339  0.000000  0.000000  0.000000 -0.006044  0.000000  0.000000  0.807750
                                -0.110536 -0.141168 -0.027498  0.000000 -0.012830  0.000000 -0.033600  0.000000 -0.019958  0.003040
                                 0.000000  0.000000  0.005071  0.000000  0.000000  0.196038 -0.025438  0.003404 -0.091525 -0.001999
                                -0.000474 -0.144152  0.000000 -0.007377  0.000000 -0.009288  0.000000 -0.022192  0.000000  0.000056
                                 0.000000  0.000000  0.000000 -0.022485 -0.001539  0.000000  0.000000 -0.000092  0.000000  0.000000
                                -0.000014  0.000000  0.000000  0.002126  0.000000  0.000000  0.000000 -0.001102  0.000000  0.000000
                                 0.000000  0.003817  0.000000  0.000000

   4.1  1.98818    -1.338596    -0.048572  0.146665  0.009699 -0.046723 -0.012073 -0.002590 -0.009495  0.000000 -0.317736  0.000000
                                 0.069743  0.000000  0.113851  0.000000 -0.002468  0.000000 -0.000329  0.000000 -0.000417  0.019980
                                 0.000000  0.000000  0.015888  0.000000  0.000000  0.000502  0.000000  0.000000 -0.002822  0.000000
                                 0.000000  0.000000 -0.008683  0.000000  0.000000  0.000000 -0.005662  0.000000  0.000000 -0.059745
                                 0.023709 -0.000962  0.004456  0.000000  0.000931  0.000000 -0.000424  0.000000  0.008479  0.000614
                                 0.000000  0.000000 -0.000059  0.000000  0.000000 -0.021215  0.870657  0.009554 -0.056539 -0.006196
                                -0.001373  0.031554  0.000000  0.045908  0.000000 -0.003403  0.000000 -0.037301  0.000000  0.000256
                                 0.000000  0.000072  0.000000 -0.004672  0.004522  0.000000  0.000000  0.014881  0.000000  0.000000
                                 0.000246  0.000000  0.000000  0.002382  0.000000  0.000000  0.000000  0.004347  0.000000  0.000000
                                 0.000000  0.001842  0.000000  0.000000

   5.1  1.98154    -0.667794    -0.035737  0.400125  0.004041  0.007422 -0.008905 -0.002242  0.004615  0.000000 -0.517179  0.000000
                                 0.000993  0.000000  0.116730  0.000000 -0.002817  0.000000 -0.000422  0.000000  0.000120  0.022007
                                 0.000000  0.000000  0.025535  0.000000  0.000000  0.000566  0.000000  0.000000 -0.004671  0.000000
                                 0.000000  0.000000 -0.018625  0.000000  0.000000  0.000000 -0.019658  0.000000  0.000000 -0.075804
                                 0.080194  0.013422 -0.000467  0.000000 -0.000117  0.000000 -0.011616  0.000000  0.018177  0.000965
                                 0.000000  0.000000 -0.001847  0.000000  0.000000 -0.017551 -0.186136  0.003448 -0.313128 -0.003459
                                -0.000805 -0.175971  0.000000  0.890997  0.000000 -0.039724  0.000000 -0.115804  0.000000  0.000488
                                 0.000000  0.000354  0.000000 -0.004645  0.009871  0.000000  0.000000  0.025332  0.000000  0.000000
                                 0.000430  0.000000  0.000000  0.001018  0.000000  0.000000  0.000000  0.006379  0.000000  0.000000
                                 0.000000  0.003619  0.000000  0.000000

   6.1  1.96728    -0.547286     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.497414  0.000000 -0.069841
                                 0.000000 -0.126531  0.000000  0.000357  0.000000  0.000348  0.000000 -0.001952  0.000000  0.000000
                                 0.000000 -0.034936  0.000000  0.000000 -0.017718  0.000000  0.000000 -0.000541  0.000000  0.000000
                                -0.001892  0.009474  0.000000  0.000000  0.000000  0.001276  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.002967  0.000000  0.002151  0.000000 -0.001959  0.000000  0.000000
                                 0.000000 -0.002414  0.000000  0.000000  0.002249  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.808557  0.000000 -0.007872  0.000000 -0.014795  0.000000  0.000516  0.000000
                                 0.000308  0.000000  0.020170  0.000000  0.000000  0.000000  0.009573  0.000000  0.000000  0.027553
                                 0.000000  0.000000  0.000391  0.000000  0.000000  0.010817  0.005438  0.000000  0.000000  0.000000
                                 0.002259  0.000000  0.000000  0.000000

   7.1  0.03318     0.660665     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.893314  0.000000  0.075211
                                 0.000000 -0.211974  0.000000 -0.004040  0.000000  0.000643  0.000000 -0.008965  0.000000  0.000000
                                 0.000000 -0.073562  0.000000  0.000000 -0.050740  0.000000  0.000000 -0.000203  0.000000  0.000000
                                 0.032617  0.072349  0.000000  0.000000  0.000000  0.035200  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.004372  0.000000 -0.068808  0.000000 -0.081835  0.000000  0.000000
                                 0.000000  0.006003  0.000000  0.000000  0.035745  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000 -1.448075  0.000000  0.300246  0.000000  0.656456  0.000000  0.011368  0.000000
                                 0.000058  0.000000  0.059248  0.000000  0.000000  0.000000  0.007123  0.000000  0.000000 -0.011746
                                 0.000000  0.000000  0.000374  0.000000  0.000000 -0.000123 -0.002530  0.000000  0.000000  0.000000
                                -0.004021  0.000000  0.000000  0.000000

   8.1  0.01776     1.334410     0.318348  2.208637 -0.013458  0.829515  0.100746  0.022144  0.292512  0.000000 -1.285663  0.000000
                                -0.101197  0.000000 -0.023352  0.000000  0.014985  0.000000 -0.000263  0.000000  0.050794  0.104646
                                 0.000000  0.000000  0.324022  0.000000  0.000000 -0.000368  0.000000  0.000000  0.053713  0.000000
                                 0.000000  0.000000  0.008198  0.000000  0.000000  0.000000 -0.083336  0.000000  0.000000 -0.217315
                                -0.156551 -0.294447 -0.189028  0.000000  0.015836  0.000000  0.099905  0.000000  0.148146 -0.015272
                                 0.000000  0.000000 -0.010608  0.000000  0.000000 -0.026267 -0.236861  0.035838 -1.557887 -0.009331
                                -0.001517 -1.315104  0.000000 -1.737695  0.000000  0.380134  0.000000  0.588037  0.000000  0.014730
                                 0.000000  0.000387  0.000000 -0.143405  0.020596  0.000000  0.000000 -0.040935  0.000000  0.000000
                                 0.001159  0.000000  0.000000 -0.010277  0.000000  0.000000  0.000000 -0.005071  0.000000  0.000000
                                 0.000000 -0.006464  0.000000  0.000000

   9.1  0.01197     1.225087    -0.115700 -0.216407  0.069713  0.086047 -0.062905 -0.003339 -0.076093  0.000000 -0.479649  0.000000
                                 0.433987  0.000000  0.235311  0.000000  0.002378  0.000000 -0.000411  0.000000 -0.011975  0.034163
                                 0.000000  0.000000  0.112095  0.000000  0.000000 -0.000163  0.000000  0.000000  0.016674  0.000000
                                 0.000000  0.000000  0.009527  0.000000  0.000000  0.000000 -0.015570  0.000000  0.000000 -0.092853
                                -0.182503 -0.157229  0.042489  0.000000  0.004805  0.000000  0.064075  0.000000  0.036034 -0.004162
                                 0.000000  0.000000  0.009392  0.000000  0.000000 -0.046777 -1.415899 -0.519379  1.839374  0.031967
                                -0.005057  0.369091  0.000000  0.123613  0.000000 -0.107285  0.000000  0.065517  0.000000 -0.003079
                                 0.000000 -0.000065  0.000000  0.036934 -0.013471  0.000000  0.000000  0.025632  0.000000  0.000000
                                -0.000234  0.000000  0.000000  0.107199  0.000000  0.000000  0.000000 -0.005654  0.000000  0.000000
                                 0.000000  0.006944  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2  1.96728    -0.547286     0.497414 -0.069841 -0.126531  0.000357  0.000348 -0.001952  0.000000 -0.034936  0.000000 -0.017718
                                 0.000000 -0.000541  0.000000 -0.001892  0.009474  0.000000  0.000000  0.001276  0.000000  0.000000
                                 0.002967  0.002151 -0.001959  0.000000 -0.002414  0.000000  0.002249  0.808557 -0.007872 -0.014795
                                 0.000516  0.000308  0.020170  0.000000  0.009573  0.000000  0.027553  0.000000  0.000391  0.000000
                                 0.010817  0.005438  0.000000  0.000000  0.002259  0.000000  0.000000

   2.2  0.03318     0.660665     0.893314  0.075211 -0.211974 -0.004040  0.000643 -0.008965  0.000000 -0.073562  0.000000 -0.050740
                                 0.000000 -0.000203  0.000000  0.032617  0.072349  0.000000  0.000000  0.035200  0.000000  0.000000
                                 0.004372 -0.068808 -0.081835  0.000000  0.006003  0.000000  0.035745 -1.448075  0.300246  0.656456
                                 0.011368  0.000058  0.059248  0.000000  0.007123  0.000000 -0.011746  0.000000  0.000374  0.000000
                                -0.000123 -0.002530  0.000000  0.000000 -0.004021  0.000000  0.000000
 

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 2 1 3 2 1 1 2   1 2 1 1 1 3 3 2 4 1   2 1 2 3 1 2 1 2 3 1
                                        1 2 1 3 2 1 4 2 3 4   3 1 2 1 1 3 2 1 2 1   1 3 2 2 1 2 1 1 1 4   3 2 3 2 1 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 2   1 3 1 1 2 1 1 2 1 2   1 3 1 2 3 2 1 2 1 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Natural orbital dump at molpro section                    2140.2    (Orbital set 2)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       67.05       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF
 CPU TIMES  *     13734.58      7.85      4.25      7.17   3632.97      7.79      3.66      7.18   3409.40      5.83      4.26
 REAL TIME  *     13822.46 SEC
 DISK USED  *         1.61 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ECASSCF(5)     =      -100.32968979  HARTREE                         

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J. Werner, P.J. Knowles, 1987


 AQCC calculation, internal factor=   1.00000     external factor=   0.27473


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

 Number of optimized states:  1  Roots:   1
 Number of reference states:  1  Roots:   1

 Reference symmetry:                   1   Singlet 
 Number of electrons:                 14
 Maximum number of shells:             7
 Maximum number of spin couplings:   132

 Reference space:     1589 conf     2744 CSFs
 N elec internal:    12177 conf    28350 CSFs
 N-1 el internal:    15865 conf    62496 CSFs
 N-2 el internal:    13952 conf    90858 CSFs

 Number of electrons in valence space:                     14
 Maximum number of open shell orbitals in reference space:  8
 Maximum number of open shell orbitals in internal spaces: 12


 Number of closed-shell orbitals:   2 (   2   0 )
 Number of active  orbitals:        9 (   7   2 )
 Number of external orbitals:     130 (  85  45 )
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 Coulomb and exchange operators available. No transformation done.

 Number of p-space configurations:   1

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy 
   1        -100.32968979

 Number of blocks in overlap matrix:    24   Smallest eigenvalue:  0.38D-02
 Number of N-2 electron functions:     121
 Number of N-1 electron functions:   62496

 Number of internal configurations:                14532
 Number of singly external configurations:       4080720
 Number of doubly external configurations:        531540
 Total number of contracted configurations:      4626792
 Total number of uncontracted configurations:  399889092

 Diagonal Coupling coefficients finished.               Storage: 4923029 words, CPU-Time:     10.25 seconds.
 Energy denominators for pairs finished in 1 passes.    Storage:  910824 words, CPU-time:      0.02 seconds.

  ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000  -100.32968979     0.00000000    -0.25513231  0.82D-02  0.18D-01    20.91
    2     1     1     1.03092850    -0.27837828  -100.60806807    -0.27837828    -0.01515940  0.52D-03  0.10D-02   246.99
    3     1     1     1.04236545    -0.29767670  -100.62736649    -0.01929842    -0.00398393  0.23D-03  0.42D-03   471.70
    4     1     1     1.05182375    -0.30287100  -100.63256079    -0.00519430    -0.00097382  0.55D-04  0.63D-04   696.40
    5     1     1     1.05410591    -0.30429420  -100.63398399    -0.00142320    -0.00030193  0.29D-04  0.20D-04   922.72
    6     1     1     1.05408097    -0.30465293  -100.63434272    -0.00035873    -0.00009085  0.92D-05  0.44D-05  1147.47
    7     1     1     1.05426791    -0.30476253  -100.63445231    -0.00010959    -0.00002754  0.24D-05  0.14D-05  1371.70
    8     1     1     1.05456887    -0.30479684  -100.63448663    -0.00003432    -0.00000846  0.64D-06  0.46D-06  1596.95
    9     1     1     1.05464742    -0.30480745  -100.63449724    -0.00001061    -0.00000282  0.25D-06  0.16D-06  1821.23
   10     1     1     1.05466962    -0.30481089  -100.63450068    -0.00000344    -0.00000099  0.92D-07  0.42D-07  2044.88
   11     1     1     1.05469530    -0.30481205  -100.63450184    -0.00000116    -0.00000035  0.36D-07  0.16D-07  2268.93
   12     1     1     1.05471902    -0.30481248  -100.63450227    -0.00000043    -0.00000013  0.12D-07  0.59D-08  2493.48
   13     1     1     1.05473060    -0.30481264  -100.63450243    -0.00000016    -0.00000005  0.44D-08  0.23D-08  2717.32
   14     1     1     1.05473525    -0.30481270  -100.63450249    -0.00000006    -0.00000002  0.19D-08  0.78D-09  2941.03
   15     1     1     1.05473780    -0.30481273  -100.63450251    -0.00000002    -0.00000001  0.94D-09  0.29D-09  3166.35
   16     1     1     1.05474003    -0.30481274  -100.63450252    -0.00000001     0.00000000  0.31D-09  0.12D-09  3390.85
   17     1     1     1.05474168    -0.30481274  -100.63450253     0.00000000     0.00000000  0.14D-09  0.52D-10  3615.18
   18     1     1     1.05474251    -0.30481274  -100.63450253     0.00000000     0.00000000  0.56D-10  0.21D-10  3839.06


 =====================================
 Analysis of CPU times by interactions
 =====================================

       I      S      P

 I   0.9%
 S   1.7%  25.9%
 P   1.7%  61.8%   5.0%

 Initialization:   0.3%
 Other:            2.7%

 Total CPU:     3839.1 seconds
 =====================================



 Reference coefficients greater than 0.0500000
 =============================================
 22222200020           0.9483001
 22222/\00/\          -0.1006979
 22222200002          -0.0837719
 22222020020          -0.0837719
 2222/20\0/\          -0.0651714



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

 Coefficient of reference function:   C(0) = 0.97324120 (fixed)   0.97366242 (relaxed)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.00095045   -0.00100346   -0.00127305
 Singles      0.01591749   -0.06084193   -0.06119578
 Pairs        0.03887706   -0.24296710   -0.24234391
 Total        1.05574499   -0.30481249   -0.30481274
 +++++++++++++++++++++++++++++++++++++++++++++++++++

 ACPF density matrix scaling factor=   1.039115


 Reference energy                    -100.32968979
 Nuclear energy                        23.49883856
 Kinetic energy                       101.17348492
 One electron energy                 -183.13556964
 Two electron energy                   59.00222855
 Virial quotient                       -0.99467269
 Correlation energy                    -0.30481274
 !AQCC STATE 1.1 Energy              -100.634502529296
 !AQCC STATE 1.1 Dipole moment          0.00000000     0.00000000     0.96472838
 Dipole moment /Debye                   0.00000000     0.00000000     2.45193436


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       67.05       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI
 CPU TIMES  *     17593.39   3858.81      7.85      4.25      7.17   3632.97      7.79      3.66      7.18   3409.40      5.83
 REAL TIME  *     17711.16 SEC
 DISK USED  *         1.68 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING EAQCC(5)       =      -100.63450253  AU                              

 DO IR1                 =         6.00000000   

 DO IR2                 =         1.00000000   
 SETTING I              =         6.00000000                                  
 SETTING R1(6)          =         2.10000000                                  
 SETTING R2(6)          =         2.10000000                                  
 SETTING THETA(6)       =       180.00000000                                  


 Recomputing integrals since geometry changed

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: Linear
 User-specified symmetry elements: X
 Symmetry elements: X
 Rotational constants:      45.8372837     45.8372837      0.0000000 GHz

 Point group  Cs  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  B       5.00    0.000000000    0.000000000    1.131742503
   2  H       1.00    0.000000000    0.000000000    3.231742503
   3  O       8.00    0.000000000    0.000000000   -0.968257497

 Bond lengths in Bohr (Angstrom)

 1-2  2.100000000  1-3  2.100000000
     (1.111272139)     (1.111272139)

 Bond angles

  2-1-3  180.00000000

 NUCLEAR CHARGE:                   14
 NUMBER OF PRIMITIVE AOS:         189
 NUMBER OF SYMMETRY AOS:          167
 NUMBER OF CONTRACTIONS:          141   (  94A'  +  47A"  )
 NUMBER OF CORE ORBITALS:           2   (   2A'  +   0A"  )
 NUMBER OF VALENCE ORBITALS:        9   (   7A'  +   2A"  )


 NUCLEAR REPULSION ENERGY   23.33333333

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 2 1 2   1 2 1 2 1 2 1 2 1 1   3 2 1 3 2 1 3 2 1 3   2 2 1 4 3 2 1 4 3 1
                                        1 1 1 2 1 2 1 2 1 1   3 2 1 3 2 1 1 1 1 1   1 1 2 1 2 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2
                                        1 3 2 1 3 2 2 1 4 3   2 1 4 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2   1 1 1 2 1 2 1 1 1 1   1 1 1 2 1 2 1 2 1 2
                                        1 1 3 2 1 3 2

 Eigenvalues of metric

         1 0.593E-04 0.138E-03 0.189E-03 0.617E-03 0.922E-03 0.127E-02 0.134E-02 0.204E-02
         2 0.922E-03 0.352E-02 0.894E-02 0.146E-01 0.208E-01 0.285E-01 0.314E-01 0.501E-01
 

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

     62.390 MB (compressed) written to integral file ( 23.4%)

     Node minimum: 62.390 MB, node maximum: 62.390 MB
 

 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   25716661.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   2  SEGMENT LENGTH:   15991891      RECORD LENGTH: 524288

 Memory used in sort:      16.55 MW

 SORT1 READ    33388028. AND WROTE    10169326. INTEGRALS IN     30 RECORDS. CPU TIME:     0.95 SEC, REAL TIME:     1.16 SEC
 SORT2 READ    10169326. AND WROTE    25716661. INTEGRALS IN    238 RECORDS. CPU TIME:     1.28 SEC, REAL TIME:     1.50 SEC

 Node minimum:    25716661.  Node maximum:    25716661. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       58.32       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC
 CPU TIMES  *     17600.57      7.16   3858.81      7.85      4.25      7.17   3632.97      7.79      3.66      7.18   3409.40
 REAL TIME  *     17718.91 SEC
 DISK USED  *         1.68 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:       7+    7-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 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) 



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

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -100.19298274    119.406525   0.000000   0.000000   1.134919    0
    2      0.000D+00      0.709D-03      -100.19341881    119.388186   0.000000   0.000000   1.143181    1
    3      0.243D-02      0.889D-04      -100.19343306    119.361462   0.000000   0.000000   1.136026    2
    4      0.305D-03      0.356D-04      -100.19343435    119.377796   0.000000   0.000000   1.137470    3
    5      0.642D-04      0.164D-04      -100.19343467    119.371553   0.000000   0.000000   1.136012    4
    6      0.241D-04      0.120D-05      -100.19343468    119.371607   0.000000   0.000000   1.135821    5
    7      0.394D-05      0.332D-06      -100.19343468    119.371602   0.000000   0.000000   1.135808    0
 
 Final occupancy:   6   1
 
 !RHF STATE 1.1 Energy               -100.193434678218
 Nuclear energy                        23.33333333
 One-electron energy                 -183.21256893
 Two-electron energy                   59.68580092
 Virial quotient                       -0.99585281
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000     1.13580794
 Dipole moment /Debye                   0.00000000     0.00000000     2.88674675

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


   Orb  Occ    Energy  Couls-En    Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1   2   -20.5502  -55.0916 -0.002862 -0.012787  0.002298  0.005746 -0.001493 -0.000019 -0.000998  0.000000 -0.002440  0.000000
                                 0.009906  0.000000  0.002026  0.000000  0.000092  0.000000  0.000003  0.000000 -0.000252  0.000766
                                 0.000000  0.000000  0.001442  0.000000  0.000000  0.000010  0.000000  0.000000  0.000071  0.000000
                                 0.000000  0.000000  0.000357  0.000000  0.000000  0.000000 -0.000221  0.000000  0.000000  0.000177
                                -0.004979 -0.003445  0.000606  0.000000  0.000100  0.000000  0.001649  0.000000  0.000856 -0.000125
                                 0.000000  0.000000  0.000173  0.000000  0.000000  0.997857 -0.007260  0.003652  0.014139 -0.001199
                                 0.000022  0.003238  0.000000  0.003131  0.000000 -0.002593  0.000000  0.006662  0.000000  0.000333
                                 0.000000  0.000007  0.000000  0.000836  0.000274  0.000000  0.000000 -0.000294  0.000000  0.000000
                                -0.000024  0.000000  0.000000  0.002241  0.000000  0.000000  0.000000 -0.000092  0.000000  0.000000
                                 0.000000  0.000043  0.000000  0.000000

   2.1   2    -7.6096  -24.3287  0.994413 -0.015872  0.009651 -0.010965 -0.002042 -0.000757 -0.003191  0.000000  0.002786  0.000000
                                 0.001630  0.000000 -0.000648  0.000000  0.000372  0.000000 -0.000003  0.000000 -0.000246  0.001179
                                 0.000000  0.000000 -0.006907  0.000000  0.000000 -0.000060  0.000000  0.000000 -0.001594  0.000000
                                 0.000000  0.000000 -0.000465  0.000000  0.000000  0.000000  0.000029  0.000000  0.000000  0.001723
                                 0.004545  0.006885  0.001880  0.000000 -0.000289  0.000000  0.000553  0.000000  0.000195  0.000165
                                 0.000000  0.000000 -0.001575  0.000000  0.000000 -0.001011  0.003069 -0.000158  0.013662 -0.000231
                                 0.000010  0.006951  0.000000  0.003809  0.000000  0.001272  0.000000  0.002235  0.000000  0.000025
                                 0.000000  0.000010  0.000000 -0.000123  0.000881  0.000000  0.000000  0.001311  0.000000  0.000000
                                 0.000001  0.000000  0.000000 -0.000748  0.000000  0.000000  0.000000  0.000974  0.000000  0.000000
                                 0.000000 -0.000147  0.000000  0.000000

   3.1   2    -1.3633  -11.2037 -0.056630  0.263882  0.009718 -0.042177 -0.014349 -0.002906 -0.006331  0.000000 -0.360012  0.000000
                                 0.057873  0.000000  0.114585  0.000000 -0.003051  0.000000 -0.000375  0.000000 -0.000091  0.028908
                                 0.000000  0.000000  0.026046  0.000000  0.000000  0.000646  0.000000  0.000000 -0.004305  0.000000
                                 0.000000  0.000000 -0.013021  0.000000  0.000000  0.000000 -0.010377  0.000000  0.000000  0.003989
                                 0.022103 -0.018453  0.002731  0.000000 -0.000208  0.000000 -0.003619  0.000000  0.012893  0.000556
                                 0.000000  0.000000 -0.000566  0.000000  0.000000 -0.019493  0.825031  0.003476 -0.120249 -0.005578
                                -0.001328 -0.015837  0.000000  0.201331  0.000000 -0.009115  0.000000 -0.051122  0.000000  0.000339
                                 0.000000  0.000143  0.000000 -0.007684  0.006506  0.000000  0.000000  0.019549  0.000000  0.000000
                                 0.000332  0.000000  0.000000  0.003263  0.000000  0.000000  0.000000  0.005347  0.000000  0.000000
                                 0.000000  0.002880  0.000000  0.000000

   4.1   2    -0.6732   -6.6254 -0.015567  0.679867 -0.019808 -0.030740 -0.002802 -0.000263  0.040039  0.000000  0.293261  0.000000
                                -0.153040  0.000000 -0.172304  0.000000 -0.000667  0.000000  0.000163  0.000000  0.007338  0.033767
                                 0.000000  0.000000  0.052075  0.000000  0.000000  0.000475  0.000000  0.000000  0.006613  0.000000
                                 0.000000  0.000000 -0.006712  0.000000  0.000000  0.000000 -0.010441  0.000000  0.000000  0.714500
                                -0.078347 -0.115117 -0.023155  0.000000 -0.011222  0.000000 -0.033640  0.000000 -0.017146  0.002410
                                 0.000000  0.000000  0.004548  0.000000  0.000000 -0.007795 -0.233229  0.004486 -0.208935 -0.002485
                                -0.000575 -0.193427  0.000000  0.329511  0.000000 -0.021102  0.000000 -0.069206  0.000000  0.000170
                                 0.000000  0.000132  0.000000 -0.022982  0.001934  0.000000  0.000000  0.005689  0.000000  0.000000
                                 0.000129  0.000000  0.000000 -0.000820  0.000000  0.000000  0.000000  0.000677  0.000000  0.000000
                                 0.000000  0.003895  0.000000  0.000000

   5.1   2    -0.6321   -8.7933 -0.011318  0.131567  0.008466 -0.005747 -0.002845 -0.001284 -0.018363  0.000000 -0.627935  0.000000
                                 0.041341  0.000000  0.188461  0.000000 -0.002287  0.000000 -0.000471  0.000000 -0.003959  0.008650
                                 0.000000  0.000000  0.005074  0.000000  0.000000  0.000319  0.000000  0.000000 -0.007147  0.000000
                                 0.000000  0.000000 -0.016978  0.000000  0.000000  0.000000 -0.015936  0.000000  0.000000 -0.387519
                                 0.115472  0.066840  0.013389  0.000000  0.004861  0.000000  0.001468  0.000000  0.023443 -0.000446
                                 0.000000  0.000000 -0.004480  0.000000  0.000000 -0.009187 -0.289407  0.003790 -0.249474 -0.002769
                                -0.000545 -0.073961  0.000000  0.793005  0.000000 -0.022357  0.000000 -0.096033  0.000000  0.000585
                                 0.000000  0.000326  0.000000  0.005923  0.009675  0.000000  0.000000  0.021478  0.000000  0.000000
                                 0.000380  0.000000  0.000000 -0.002457  0.000000  0.000000  0.000000  0.005945  0.000000  0.000000
                                 0.000000  0.001276  0.000000  0.000000

   6.1   2    -0.5461   -8.7420  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.477068  0.000000 -0.070020
                                 0.000000 -0.126324  0.000000  0.000374  0.000000  0.000346  0.000000 -0.002457  0.000000  0.000000
                                 0.000000 -0.036416  0.000000  0.000000 -0.013561  0.000000  0.000000 -0.000560  0.000000  0.000000
                                 0.001889  0.012229  0.000000  0.000000  0.000000  0.001649  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.002333  0.000000 -0.001870  0.000000 -0.007478  0.000000  0.000000
                                 0.000000 -0.001621  0.000000  0.000000  0.004443  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.790924  0.000000  0.005932  0.000000  0.008944  0.000000  0.000807  0.000000
                                 0.000327  0.000000  0.025437  0.000000  0.000000  0.000000  0.010146  0.000000  0.000000  0.028105
                                 0.000000  0.000000  0.000397  0.000000  0.000000  0.012129  0.005647  0.000000  0.000000  0.000000
                                 0.002017  0.000000  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2   2    -0.5461   -8.7420  0.477068 -0.070020 -0.126324  0.000374  0.000346 -0.002457  0.000000 -0.036416  0.000000 -0.013561
                                 0.000000 -0.000560  0.000000  0.001889  0.012229  0.000000  0.000000  0.001649  0.000000  0.000000
                                 0.002333 -0.001870 -0.007478  0.000000 -0.001621  0.000000  0.004443  0.790924  0.005932  0.008944
                                 0.000807  0.000327  0.025437  0.000000  0.010146  0.000000  0.028105  0.000000  0.000397  0.000000
                                 0.012129  0.005647  0.000000  0.000000  0.002017  0.000000  0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       58.33       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT
 CPU TIMES  *     17604.83      4.26      7.16   3858.81      7.85      4.25      7.17   3632.97      7.79      3.66      7.18
 REAL TIME  *     17723.27 SEC
 DISK USED  *         1.68 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ESCF(6)        =      -100.19343468  AU                              

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals:  2 (  2  0 )
 Number of active  orbitals:       9 (  7  2 )
 Number of external orbitals:    130 ( 85 45 )

 State symmetry 1

 Number of electrons:    10    Spin symmetry=Singlet   Space symmetry=1
 Number of states:        1
 Number of CSFs:       2744   (8036 determinants, 15876 intermediate states)

 Iteration controls:
             1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
 DIAGCI      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 WERNER      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 INTERNAL    F  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 2 1 3 2 1 1 2   1 2 1 1 1 3 3 2 4 1   2 1 2 3 1 2 1 2 3 1
                                        1 2 1 3 2 1 4 2 3 4   3 1 2 1 1 3 2 1 2 1   1 3 2 2 1 2 1 1 1 4   3 2 3 2 1 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 2   1 3 1 1 2 1 1 2 1 2   1 3 1 2 3 2 1 2 1 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Wavefunction dump at record             2140.2

 Convergence thresholds  0.10E-01 (gradient)  0.10E-05 (energy)  0.10E-02 (step length)

 Number of orbital rotations:     869     (  14 Core/Active  170 Core/Virtual   0 Active/Active  685 Active/Virtual)
 Total number of variables:      8905


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   47   23    0    -100.33464941    -100.33510320   -0.00045379    0.05787291 0.00000346 0.00012225  0.29D-01      2.25
   2   33   19    0    -100.33510410    -100.33510420   -0.00000010    0.00015662 0.00000031 0.00003759  0.14D-02      4.46
   3   21   15    0    -100.33510420    -100.33510420    0.00000000    0.00000581 0.00000099 0.00000815  0.11D-03      6.43

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.62D-06

 
 First order charge density matrix for state 1.1 saved on record  2140.2 (density set 1)

 Results for state 1.1
 =====================

 !MCSCF STATE 1.1 Energy             -100.335104199758
 Nuclear energy                        23.33333333
 Kinetic energy                       100.85934169
 One electron energy                 -183.08084772
 Two electron energy                   59.41241018
 Virial ratio                           1.99480229

 !MCSCF STATE 1.1 Dipole moment         0.00000000     0.00000000     0.98970331
 Dipole moment /Debye                   0.00000000     0.00000000     2.51541014


 NATURAL ORBITALS                                        
 ================                                        

   Orb     Occ        Energy       Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1  2.00000   -19.628631    -0.048228 -0.133398  0.006397  0.011752 -0.000900  0.000000 -0.010039  0.000000 -0.108609  0.000000
                                 0.041127  0.000000  0.049648  0.000000  0.000031  0.000000 -0.000064  0.000000 -0.002003 -0.005215
                                 0.000000  0.000000 -0.007923  0.000000  0.000000 -0.000057  0.000000  0.000000 -0.001683  0.000000
                                 0.000000  0.000000  0.000189  0.000000  0.000000  0.000000  0.000431  0.000000  0.000000 -0.170753
                                 0.020145  0.023876  0.006056  0.000000  0.002669  0.000000  0.007947  0.000000  0.006017 -0.000634
                                 0.000000  0.000000 -0.000973  0.000000  0.000000  0.974897 -0.002340  0.003506  0.031979 -0.000817
                                 0.000013  0.032910  0.000000  0.009407  0.000000 -0.000563  0.000000  0.011640  0.000000  0.000313
                                 0.000000  0.000008  0.000000  0.005888  0.000617  0.000000  0.000000  0.000200  0.000000  0.000000
                                -0.000016  0.000000  0.000000  0.002113  0.000000  0.000000  0.000000  0.000195  0.000000  0.000000
                                 0.000000 -0.000615  0.000000  0.000000

   2.1  2.00000    -7.449288     0.985661 -0.099567  0.013042 -0.007306 -0.001558 -0.000765 -0.009561  0.000000 -0.071967  0.000000
                                 0.023917  0.000000  0.032921  0.000000  0.000267  0.000000 -0.000050  0.000000 -0.001471 -0.002785
                                 0.000000  0.000000 -0.013626  0.000000  0.000000 -0.000091  0.000000  0.000000 -0.002887  0.000000
                                 0.000000  0.000000 -0.000620  0.000000  0.000000  0.000000  0.000526  0.000000  0.000000 -0.117473
                                 0.021976  0.025977  0.005712  0.000000  0.001511  0.000000  0.005064  0.000000  0.003855 -0.000196
                                 0.000000  0.000000 -0.002440  0.000000  0.000000  0.016706  0.004669 -0.000338  0.026490 -0.000064
                                 0.000063  0.027766  0.000000  0.007292  0.000000  0.002345  0.000000  0.005635  0.000000  0.000035
                                 0.000000  0.000011  0.000000  0.003349  0.001128  0.000000  0.000000  0.001481  0.000000  0.000000
                                 0.000003  0.000000  0.000000 -0.000934  0.000000  0.000000  0.000000  0.001178  0.000000  0.000000
                                 0.000000 -0.000658  0.000000  0.000000

   3.1  1.99965    -1.728457     0.124847  0.559839 -0.018929 -0.026074 -0.003198 -0.000098  0.041233  0.000000  0.470712  0.000000
                                -0.140702  0.000000 -0.213681  0.000000  0.000176  0.000000  0.000296  0.000000  0.007930  0.028007
                                 0.000000  0.000000  0.044203  0.000000  0.000000  0.000327  0.000000  0.000000  0.007991  0.000000
                                 0.000000  0.000000  0.000288  0.000000  0.000000  0.000000 -0.003534  0.000000  0.000000  0.779065
                                -0.113980 -0.125761 -0.024801  0.000000 -0.011718  0.000000 -0.028876  0.000000 -0.022983  0.002319
                                 0.000000  0.000000  0.005335  0.000000  0.000000  0.210622 -0.023592  0.003426 -0.087028 -0.001857
                                -0.000411 -0.138946  0.000000 -0.006987  0.000000 -0.010368  0.000000 -0.024249  0.000000  0.000013
                                 0.000000  0.000002  0.000000 -0.022944 -0.001403  0.000000  0.000000 -0.001611  0.000000  0.000000
                                -0.000015  0.000000  0.000000  0.001197  0.000000  0.000000  0.000000 -0.001228  0.000000  0.000000
                                 0.000000  0.003168  0.000000  0.000000

   4.1  1.98819    -1.339172    -0.046516  0.157472  0.010048 -0.052388 -0.011387 -0.002410 -0.010990  0.000000 -0.316571  0.000000
                                 0.069922  0.000000  0.116173  0.000000 -0.002496  0.000000 -0.000328  0.000000 -0.000663  0.021084
                                 0.000000  0.000000  0.015820  0.000000  0.000000  0.000504  0.000000  0.000000 -0.003725  0.000000
                                 0.000000  0.000000 -0.008782  0.000000  0.000000  0.000000 -0.005476  0.000000  0.000000 -0.057133
                                 0.019165 -0.005714  0.005053  0.000000  0.000956  0.000000  0.001342  0.000000  0.010362  0.000231
                                 0.000000  0.000000 -0.000896  0.000000  0.000000 -0.021364  0.869960  0.009818 -0.057561 -0.006276
                                -0.001383  0.034675  0.000000  0.046011  0.000000 -0.004154  0.000000 -0.038972  0.000000  0.000243
                                 0.000000  0.000072  0.000000 -0.004923  0.004515  0.000000  0.000000  0.014494  0.000000  0.000000
                                 0.000247  0.000000  0.000000  0.001775  0.000000  0.000000  0.000000  0.004320  0.000000  0.000000
                                 0.000000  0.001700  0.000000  0.000000

   5.1  1.98154    -0.668443    -0.032584  0.417814  0.004632 -0.001767 -0.007805 -0.001980  0.001943  0.000000 -0.514896  0.000000
                                 0.003582  0.000000  0.120654  0.000000 -0.002864  0.000000 -0.000419  0.000000 -0.000369  0.023502
                                 0.000000  0.000000  0.026227  0.000000  0.000000  0.000569  0.000000  0.000000 -0.005511  0.000000
                                 0.000000  0.000000 -0.018836  0.000000  0.000000  0.000000 -0.019415  0.000000  0.000000 -0.073934
                                 0.071681  0.006655  0.000845  0.000000 -0.000145  0.000000 -0.010757  0.000000  0.019007  0.000749
                                 0.000000  0.000000 -0.002334  0.000000  0.000000 -0.017873 -0.187583  0.003894 -0.313910 -0.003605
                                -0.000821 -0.170469  0.000000  0.891012  0.000000 -0.040791  0.000000 -0.117619  0.000000  0.000472
                                 0.000000  0.000355  0.000000 -0.004623  0.009870  0.000000  0.000000  0.024801  0.000000  0.000000
                                 0.000431  0.000000  0.000000  0.000306  0.000000  0.000000  0.000000  0.006350  0.000000  0.000000
                                 0.000000  0.003393  0.000000  0.000000

   6.1  1.96735    -0.547949     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.498123  0.000000 -0.067401
                                 0.000000 -0.125632  0.000000  0.000358  0.000000  0.000348  0.000000 -0.002090  0.000000  0.000000
                                 0.000000 -0.035066  0.000000  0.000000 -0.017196  0.000000  0.000000 -0.000545  0.000000  0.000000
                                -0.001161  0.010459  0.000000  0.000000  0.000000  0.001934  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.002539  0.000000  0.000463  0.000000 -0.004027  0.000000  0.000000
                                 0.000000 -0.001900  0.000000  0.000000  0.003258  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.808840  0.000000 -0.008483  0.000000 -0.016238  0.000000  0.000503  0.000000
                                 0.000308  0.000000  0.020468  0.000000  0.000000  0.000000  0.009606  0.000000  0.000000  0.027132
                                 0.000000  0.000000  0.000391  0.000000  0.000000  0.010544  0.005411  0.000000  0.000000  0.000000
                                 0.002192  0.000000  0.000000  0.000000

   7.1  0.03310     0.662258     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.892194  0.000000  0.060877
                                 0.000000 -0.216745  0.000000 -0.003860  0.000000  0.000632  0.000000 -0.008949  0.000000  0.000000
                                 0.000000 -0.076432  0.000000  0.000000 -0.049359  0.000000  0.000000 -0.000209  0.000000  0.000000
                                 0.032865  0.069795  0.000000  0.000000  0.000000  0.034777  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.004483  0.000000 -0.061338  0.000000 -0.076668  0.000000  0.000000
                                 0.000000  0.006259  0.000000  0.000000  0.035213  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000 -1.450084  0.000000  0.302346  0.000000  0.664642  0.000000  0.011396  0.000000
                                 0.000059  0.000000  0.060609  0.000000  0.000000  0.000000  0.007092  0.000000  0.000000 -0.011013
                                 0.000000  0.000000  0.000374  0.000000  0.000000  0.003141 -0.002627  0.000000  0.000000  0.000000
                                -0.003811  0.000000  0.000000  0.000000

   8.1  0.01776     1.333095     0.293329  2.095907 -0.011971  0.805535  0.092460  0.019756  0.288691  0.000000 -1.287187  0.000000
                                -0.122065  0.000000 -0.026770  0.000000  0.015436  0.000000 -0.000274  0.000000  0.051030  0.095059
                                 0.000000  0.000000  0.320577  0.000000  0.000000 -0.000339  0.000000  0.000000  0.058398  0.000000
                                 0.000000  0.000000  0.009247  0.000000  0.000000  0.000000 -0.084983  0.000000  0.000000 -0.200904
                                -0.118406 -0.245038 -0.183280  0.000000  0.013257  0.000000  0.081890  0.000000  0.128038 -0.014120
                                 0.000000  0.000000 -0.006685  0.000000  0.000000 -0.024089 -0.226660  0.033066 -1.552025 -0.008367
                                -0.001417 -1.295480  0.000000 -1.740247  0.000000  0.388838  0.000000  0.599760  0.000000  0.014858
                                 0.000000  0.000385  0.000000 -0.134696  0.020653  0.000000  0.000000 -0.036271  0.000000  0.000000
                                 0.001159  0.000000  0.000000 -0.007196  0.000000  0.000000  0.000000 -0.004655  0.000000  0.000000
                                 0.000000 -0.004991  0.000000  0.000000

   9.1  0.01195     1.226933    -0.122411 -0.245776  0.071036  0.058261 -0.065175 -0.003971 -0.071404  0.000000 -0.483129  0.000000
                                 0.402428  0.000000  0.230867  0.000000  0.002548  0.000000 -0.000418  0.000000 -0.011464  0.031652
                                 0.000000  0.000000  0.104543  0.000000  0.000000 -0.000147  0.000000  0.000000  0.015045  0.000000
                                 0.000000  0.000000  0.008924  0.000000  0.000000  0.000000 -0.016303  0.000000  0.000000 -0.086417
                                -0.148274 -0.127333  0.039142  0.000000  0.003936  0.000000  0.059306  0.000000  0.033906 -0.003695
                                 0.000000  0.000000  0.006654  0.000000  0.000000 -0.045362 -1.411547 -0.522342  1.828738  0.032529
                                -0.004938  0.374432  0.000000  0.120025  0.000000 -0.104778  0.000000  0.061413  0.000000 -0.003012
                                 0.000000 -0.000066  0.000000  0.038529 -0.013434  0.000000  0.000000  0.026945  0.000000  0.000000
                                -0.000231  0.000000  0.000000  0.105899  0.000000  0.000000  0.000000 -0.005576  0.000000  0.000000
                                 0.000000  0.007685  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2  1.96735    -0.547949     0.498123 -0.067401 -0.125632  0.000358  0.000348 -0.002090  0.000000 -0.035066  0.000000 -0.017196
                                 0.000000 -0.000545  0.000000 -0.001161  0.010459  0.000000  0.000000  0.001934  0.000000  0.000000
                                 0.002539  0.000463 -0.004027  0.000000 -0.001900  0.000000  0.003258  0.808840 -0.008483 -0.016238
                                 0.000503  0.000308  0.020468  0.000000  0.009606  0.000000  0.027132  0.000000  0.000391  0.000000
                                 0.010544  0.005411  0.000000  0.000000  0.002192  0.000000  0.000000

   2.2  0.03310     0.662258     0.892194  0.060877 -0.216745 -0.003860  0.000632 -0.008949  0.000000 -0.076432  0.000000 -0.049359
                                 0.000000 -0.000209  0.000000  0.032865  0.069795  0.000000  0.000000  0.034777  0.000000  0.000000
                                 0.004483 -0.061338 -0.076668  0.000000  0.006259  0.000000  0.035213 -1.450084  0.302346  0.664642
                                 0.011396  0.000059  0.060609  0.000000  0.007092  0.000000 -0.011013  0.000000  0.000374  0.000000
                                 0.003141 -0.002627  0.000000  0.000000 -0.003811  0.000000  0.000000
 

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 2 1 3 2 1 1 2   1 2 1 1 1 3 3 2 4 1   2 1 2 3 1 2 1 2 3 1
                                        1 2 1 3 2 1 4 2 3 4   3 2 1 1 3 2 1 1 2 1   1 3 2 2 1 2 1 1 1 4   3 2 3 2 1 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1

 Natural orbital dump at molpro section                    2140.2    (Orbital set 2)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       66.80       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF
 CPU TIMES  *     17612.80      7.95      4.26      7.16   3858.81      7.85      4.25      7.17   3632.97      7.79      3.66
 REAL TIME  *     17731.88 SEC
 DISK USED  *         1.68 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ECASSCF(6)     =      -100.33510420  HARTREE                         

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J. Werner, P.J. Knowles, 1987


 AQCC calculation, internal factor=   1.00000     external factor=   0.27473


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

 Number of optimized states:  1  Roots:   1
 Number of reference states:  1  Roots:   1

 Reference symmetry:                   1   Singlet 
 Number of electrons:                 14
 Maximum number of shells:             7
 Maximum number of spin couplings:   132

 Reference space:     1589 conf     2744 CSFs
 N elec internal:    12177 conf    28350 CSFs
 N-1 el internal:    15865 conf    62496 CSFs
 N-2 el internal:    13952 conf    90858 CSFs

 Number of electrons in valence space:                     14
 Maximum number of open shell orbitals in reference space:  8
 Maximum number of open shell orbitals in internal spaces: 12


 Number of closed-shell orbitals:   2 (   2   0 )
 Number of active  orbitals:        9 (   7   2 )
 Number of external orbitals:     130 (  85  45 )
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 Coulomb and exchange operators available. No transformation done.

 Number of p-space configurations:   1

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy 
   1        -100.33510420

 Number of blocks in overlap matrix:    24   Smallest eigenvalue:  0.38D-02
 Number of N-2 electron functions:     121
 Number of N-1 electron functions:   62496

 Number of internal configurations:                14532
 Number of singly external configurations:       4080720
 Number of doubly external configurations:        531540
 Total number of contracted configurations:      4626792
 Total number of uncontracted configurations:  399889092

 Diagonal Coupling coefficients finished.               Storage: 4923029 words, CPU-Time:     10.07 seconds.
 Energy denominators for pairs finished in 1 passes.    Storage:  910824 words, CPU-time:      0.02 seconds.

  ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000  -100.33510420     0.00000000    -0.25381119  0.81D-02  0.18D-01    20.68
    2     1     1     1.03042631    -0.27662811  -100.61173231    -0.27662811    -0.01560833  0.53D-03  0.10D-02   245.76
    3     1     1     1.04199425    -0.29649381  -100.63159801    -0.01986570    -0.00440955  0.24D-03  0.47D-03   471.26
    4     1     1     1.05206454    -0.30232750  -100.63743170    -0.00583369    -0.00117441  0.59D-04  0.76D-04   696.45
    5     1     1     1.05471613    -0.30408388  -100.63918808    -0.00175638    -0.00038610  0.33D-04  0.27D-04   921.67
    6     1     1     1.05471987    -0.30455361  -100.63965781    -0.00046973    -0.00012481  0.12D-04  0.58D-05  1145.59
    7     1     1     1.05496533    -0.30470384  -100.63980804    -0.00015023    -0.00004123  0.34D-05  0.20D-05  1369.19
    8     1     1     1.05536061    -0.30475531  -100.63985951    -0.00005146    -0.00001346  0.94D-06  0.75D-06  1592.80
    9     1     1     1.05547848    -0.30477252  -100.63987672    -0.00001722    -0.00000478  0.37D-06  0.27D-06  1816.11
   10     1     1     1.05551501    -0.30477845  -100.63988265    -0.00000593    -0.00000179  0.15D-06  0.75D-07  2039.14
   11     1     1     1.05555171    -0.30478056  -100.63988476    -0.00000211    -0.00000069  0.66D-07  0.31D-07  2262.17
   12     1     1     1.05558669    -0.30478139  -100.63988559    -0.00000082    -0.00000026  0.23D-07  0.12D-07  2485.20
   13     1     1     1.05560513    -0.30478172  -100.63988592    -0.00000034    -0.00000011  0.81D-08  0.50D-08  2708.25
   14     1     1     1.05561290    -0.30478186  -100.63988606    -0.00000013    -0.00000004  0.39D-08  0.19D-08  2931.32
   15     1     1     1.05561721    -0.30478191  -100.63988611    -0.00000005    -0.00000002  0.20D-08  0.70D-09  3154.38
   16     1     1     1.05562101    -0.30478194  -100.63988614    -0.00000002    -0.00000001  0.73D-09  0.30D-09  3377.47
   17     1     1     1.05562387    -0.30478195  -100.63988615    -0.00000001     0.00000000  0.31D-09  0.14D-09  3600.52
   18     1     1     1.05562539    -0.30478195  -100.63988615     0.00000000     0.00000000  0.14D-09  0.60D-10  3823.57
   19     1     1     1.05562620    -0.30478195  -100.63988615     0.00000000     0.00000000  0.83D-10  0.22D-10  4046.64
   20     1     1     1.05562681    -0.30478195  -100.63988615     0.00000000     0.00000000  0.32D-10  0.10D-10  4269.71


 =====================================
 Analysis of CPU times by interactions
 =====================================

       I      S      P

 I   0.9%
 S   1.7%  25.9%
 P   1.7%  61.8%   5.0%

 Initialization:   0.3%
 Other:            2.7%

 Total CPU:     4269.7 seconds
 =====================================



 Reference coefficients greater than 0.0500000
 =============================================
 22222200020           0.9479342
 22222/\00/\          -0.1005084
 22222020020          -0.0836217
 22222200002          -0.0836217
 2222/20\0/\          -0.0651991



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

 Coefficient of reference function:   C(0) = 0.97282156 (fixed)   0.97325098 (relaxed)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.00097496   -0.00101269   -0.00128908
 Singles      0.01604684   -0.06069538   -0.06104602
 Pairs        0.03963420   -0.24307366   -0.24244686
 Total        1.05665600   -0.30478174   -0.30478195
 +++++++++++++++++++++++++++++++++++++++++++++++++++

 ACPF density matrix scaling factor=   1.039737


 Reference energy                    -100.33510420
 Nuclear energy                        23.33333333
 Kinetic energy                       101.10054202
 One electron energy                 -182.83352487
 Two electron energy                   58.86030539
 Virial quotient                       -0.99544359
 Correlation energy                    -0.30478195
 !AQCC STATE 1.1 Energy              -100.639886153646
 !AQCC STATE 1.1 Dipole moment          0.00000000     0.00000000     0.96599360
 Dipole moment /Debye                   0.00000000     0.00000000     2.45515001


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       66.80       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI
 CPU TIMES  *     21902.22   4289.40      7.95      4.26      7.16   3858.81      7.85      4.25      7.17   3632.97      7.79
 REAL TIME  *     22044.87 SEC
 DISK USED  *         1.83 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING EAQCC(6)       =      -100.63988615  AU                              

 DO IR1                 =         7.00000000   

 DO IR2                 =         1.00000000   
 SETTING I              =         7.00000000                                  
 SETTING R1(7)          =         2.20470000                                  
 SETTING R2(7)          =         2.10000000                                  
 SETTING THETA(7)       =       180.00000000                                  


 Recomputing integrals since geometry changed

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: Linear
 User-specified symmetry elements: X
 Symmetry elements: X
 Rotational constants:      45.0447389     45.0447389      0.0000000 GHz

 Point group  Cs  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  B       5.00    0.000000000    0.000000000    1.127948779
   2  H       1.00    0.000000000    0.000000000    3.332648779
   3  O       8.00    0.000000000    0.000000000   -0.972051221

 Bond lengths in Bohr (Angstrom)

 1-2  2.204700000  1-3  2.100000000
     (1.166676993)     (1.111272139)

 Bond angles

  2-1-3  179.99999809

 NUCLEAR CHARGE:                   14
 NUMBER OF PRIMITIVE AOS:         189
 NUMBER OF SYMMETRY AOS:          167
 NUMBER OF CONTRACTIONS:          141   (  94A'  +  47A"  )
 NUMBER OF CORE ORBITALS:           2   (   2A'  +   0A"  )
 NUMBER OF VALENCE ORBITALS:        9   (   7A'  +   2A"  )


 NUCLEAR REPULSION ENERGY   23.17393510

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 2 1 2   1 2 1 2 1 2 1 2 1 1   3 2 1 3 2 1 3 2 1 3   2 2 1 4 3 2 1 4 3 1
                                        1 1 1 2 1 2 1 2 1 1   3 2 1 3 2 1 1 1 1 1   1 1 2 1 2 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2
                                        1 3 2 1 3 2 2 1 4 3   2 1 4 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2   1 1 1 2 1 2 1 1 1 1   1 1 1 2 1 2 1 2 1 2
                                        1 1 3 2 1 3 2

 Eigenvalues of metric

         1 0.613E-04 0.147E-03 0.211E-03 0.699E-03 0.934E-03 0.135E-02 0.143E-02 0.213E-02
         2 0.934E-03 0.396E-02 0.921E-02 0.147E-01 0.213E-01 0.299E-01 0.324E-01 0.532E-01
 

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

     62.128 MB (compressed) written to integral file ( 23.3%)

     Node minimum: 62.128 MB, node maximum: 62.128 MB
 

 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   25716661.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   2  SEGMENT LENGTH:   15991891      RECORD LENGTH: 524288

 Memory used in sort:      16.55 MW

 SORT1 READ    33388028. AND WROTE    10149764. INTEGRALS IN     30 RECORDS. CPU TIME:     0.96 SEC, REAL TIME:     1.16 SEC
 SORT2 READ    10149764. AND WROTE    25716661. INTEGRALS IN    237 RECORDS. CPU TIME:     1.29 SEC, REAL TIME:     1.49 SEC

 Node minimum:    25716661.  Node maximum:    25716661. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       58.06       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC
 CPU TIMES  *     21909.40      7.16   4289.40      7.95      4.26      7.16   3858.81      7.85      4.25      7.17   3632.97
 REAL TIME  *     22052.55 SEC
 DISK USED  *         1.83 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:       7+    7-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 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) 



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

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -100.19464561    119.120265   0.000000   0.000000   1.135830    0
    2      0.000D+00      0.664D-03      -100.19506120    119.105201   0.000000   0.000000   1.143323    1
    3      0.230D-02      0.933D-04      -100.19507583    119.070126   0.000000   0.000000   1.134228    2
    4      0.306D-03      0.447D-04      -100.19507780    119.089316   0.000000   0.000000   1.136008    3
    5      0.678D-04      0.152D-04      -100.19507813    119.083590   0.000000   0.000000   1.134419    4
    6      0.268D-04      0.127D-05      -100.19507813    119.083617   0.000000   0.000000   1.134190    5
    7      0.426D-05      0.370D-06      -100.19507813    119.083605   0.000000   0.000000   1.134173    0
 
 Final occupancy:   6   1
 
 !RHF STATE 1.1 Energy               -100.195078133216
 Nuclear energy                        23.17393510
 One-electron energy                 -182.91081590
 Two-electron energy                   59.54180266
 Virial quotient                       -0.99657744
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000     1.13417281
 Dipole moment /Debye                   0.00000000     0.00000000     2.88259094

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


   Orb  Occ    Energy  Couls-En    Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1   2   -20.5507  -55.0864 -0.002954 -0.013215  0.002326  0.004815 -0.001524 -0.000026 -0.001116  0.000000 -0.002525  0.000000
                                 0.009440  0.000000  0.002147  0.000000  0.000098  0.000000  0.000003  0.000000 -0.000277  0.000707
                                 0.000000  0.000000  0.001193  0.000000  0.000000  0.000010  0.000000  0.000000 -0.000016  0.000000
                                 0.000000  0.000000  0.000354  0.000000  0.000000  0.000000 -0.000219  0.000000  0.000000  0.000301
                                -0.004274 -0.002947  0.000671  0.000000  0.000074  0.000000  0.001610  0.000000  0.000849 -0.000133
                                 0.000000  0.000000  0.000078  0.000000  0.000000  0.997884 -0.007153  0.003613  0.014101 -0.001185
                                 0.000022  0.003736  0.000000  0.003127  0.000000 -0.002558  0.000000  0.006539  0.000000  0.000335
                                 0.000000  0.000007  0.000000  0.000889  0.000275  0.000000  0.000000 -0.000277  0.000000  0.000000
                                -0.000024  0.000000  0.000000  0.002186  0.000000  0.000000  0.000000 -0.000091  0.000000  0.000000
                                 0.000000  0.000048  0.000000  0.000000

   2.1   2    -7.6149  -24.3116  0.994363 -0.016557  0.009368 -0.008432 -0.002118 -0.000748 -0.002259  0.000000  0.002797  0.000000
                                 0.001964  0.000000 -0.001305  0.000000  0.000419  0.000000 -0.000004  0.000000 -0.000107  0.001114
                                 0.000000  0.000000 -0.006521  0.000000  0.000000 -0.000062  0.000000  0.000000 -0.001288  0.000000
                                 0.000000  0.000000 -0.000428  0.000000  0.000000  0.000000 -0.000138  0.000000  0.000000  0.001293
                                 0.004457  0.006465  0.001273  0.000000 -0.000156  0.000000  0.000196  0.000000 -0.000086  0.000068
                                 0.000000  0.000000 -0.001343  0.000000  0.000000 -0.001002  0.003096 -0.000161  0.013369 -0.000230
                                 0.000012  0.005291  0.000000  0.003796  0.000000  0.001322  0.000000  0.002476  0.000000  0.000025
                                 0.000000  0.000010  0.000000 -0.000213  0.000883  0.000000  0.000000  0.001333  0.000000  0.000000
                                 0.000000  0.000000  0.000000 -0.000655  0.000000  0.000000  0.000000  0.000973  0.000000  0.000000
                                 0.000000 -0.000144  0.000000  0.000000

   3.1   2    -1.3643  -11.1980 -0.054335  0.275552  0.009946 -0.051266 -0.013593 -0.002702 -0.008190  0.000000 -0.360813  0.000000
                                 0.061588  0.000000  0.119069  0.000000 -0.003056  0.000000 -0.000373  0.000000 -0.000442  0.030022
                                 0.000000  0.000000  0.026067  0.000000  0.000000  0.000645  0.000000  0.000000 -0.005184  0.000000
                                 0.000000  0.000000 -0.012834  0.000000  0.000000  0.000000 -0.009899  0.000000  0.000000  0.004960
                                 0.017291 -0.020792  0.003597  0.000000 -0.000224  0.000000 -0.002122  0.000000  0.013671  0.000187
                                 0.000000  0.000000 -0.001215  0.000000  0.000000 -0.019533  0.824623  0.003638 -0.120218 -0.005606
                                -0.001325 -0.010394  0.000000  0.201801  0.000000 -0.009781  0.000000 -0.052759  0.000000  0.000325
                                 0.000000  0.000143  0.000000 -0.007550  0.006523  0.000000  0.000000  0.019073  0.000000  0.000000
                                 0.000333  0.000000  0.000000  0.002536  0.000000  0.000000  0.000000  0.005315  0.000000  0.000000
                                 0.000000  0.002667  0.000000  0.000000

   4.1   2    -0.6625   -7.1713 -0.012045  0.705506 -0.018156 -0.038486 -0.001598 -0.000034  0.030675  0.000000  0.140813  0.000000
                                -0.115739  0.000000 -0.115765  0.000000 -0.001093  0.000000  0.000064  0.000000  0.005772  0.035304
                                 0.000000  0.000000  0.052682  0.000000  0.000000  0.000498  0.000000  0.000000  0.004073  0.000000
                                 0.000000  0.000000 -0.008603  0.000000  0.000000  0.000000 -0.011366  0.000000  0.000000  0.597807
                                -0.056600 -0.087433 -0.016494  0.000000 -0.009355  0.000000 -0.029407  0.000000 -0.014305  0.001921
                                 0.000000  0.000000  0.003675  0.000000  0.000000 -0.008976 -0.287239  0.004978 -0.249232 -0.002816
                                -0.000614 -0.195875  0.000000  0.486915  0.000000 -0.025582  0.000000 -0.087990  0.000000  0.000256
                                 0.000000  0.000197  0.000000 -0.021298  0.004022  0.000000  0.000000  0.008912  0.000000  0.000000
                                 0.000204  0.000000  0.000000 -0.002045  0.000000  0.000000  0.000000  0.001809  0.000000  0.000000
                                 0.000000  0.003496  0.000000  0.000000

   5.1   2    -0.6274   -8.1269 -0.009307 -0.007791  0.013094  0.001018 -0.002581 -0.001352 -0.022358  0.000000 -0.662026  0.000000
                                 0.057916  0.000000  0.212985  0.000000 -0.002152  0.000000 -0.000494  0.000000 -0.004997  0.002445
                                 0.000000  0.000000 -0.004424  0.000000  0.000000  0.000240  0.000000  0.000000 -0.007448  0.000000
                                 0.000000  0.000000 -0.016348  0.000000  0.000000  0.000000 -0.014626  0.000000  0.000000 -0.511265
                                 0.122286  0.075134  0.014719  0.000000  0.006588  0.000000  0.006171  0.000000  0.027584 -0.000782
                                 0.000000  0.000000 -0.005152  0.000000  0.000000 -0.008037 -0.237196  0.003314 -0.206567 -0.002453
                                -0.000470 -0.036538  0.000000  0.707200  0.000000 -0.018166  0.000000 -0.080551  0.000000  0.000545
                                 0.000000  0.000291  0.000000  0.010737  0.008978  0.000000  0.000000  0.020150  0.000000  0.000000
                                 0.000348  0.000000  0.000000 -0.002087  0.000000  0.000000  0.000000  0.005709  0.000000  0.000000
                                 0.000000  0.000653  0.000000  0.000000

   6.1   2    -0.5468   -8.7374  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.477854  0.000000 -0.069111
                                 0.000000 -0.125998  0.000000  0.000386  0.000000  0.000346  0.000000 -0.002525  0.000000  0.000000
                                 0.000000 -0.036710  0.000000  0.000000 -0.013403  0.000000  0.000000 -0.000563  0.000000  0.000000
                                 0.002298  0.012864  0.000000  0.000000  0.000000  0.002283  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.002012  0.000000 -0.002631  0.000000 -0.008414  0.000000  0.000000
                                 0.000000 -0.001157  0.000000  0.000000  0.005050  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.791147  0.000000  0.005503  0.000000  0.007738  0.000000  0.000797  0.000000
                                 0.000327  0.000000  0.025499  0.000000  0.000000  0.000000  0.010178  0.000000  0.000000  0.027787
                                 0.000000  0.000000  0.000397  0.000000  0.000000  0.012022  0.005618  0.000000  0.000000  0.000000
                                 0.001970  0.000000  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2   2    -0.5468   -8.7374  0.477854 -0.069111 -0.125998  0.000386  0.000346 -0.002525  0.000000 -0.036710  0.000000 -0.013403
                                 0.000000 -0.000563  0.000000  0.002298  0.012864  0.000000  0.000000  0.002283  0.000000  0.000000
                                 0.002012 -0.002631 -0.008414  0.000000 -0.001157  0.000000  0.005050  0.791147  0.005503  0.007738
                                 0.000797  0.000327  0.025499  0.000000  0.010178  0.000000  0.027787  0.000000  0.000397  0.000000
                                 0.012022  0.005618  0.000000  0.000000  0.001970  0.000000  0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       58.07       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT
 CPU TIMES  *     21913.63      4.24      7.16   4289.40      7.95      4.26      7.16   3858.81      7.85      4.25      7.17
 REAL TIME  *     22056.91 SEC
 DISK USED  *         1.83 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ESCF(7)        =      -100.19507813  AU                              

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals:  2 (  2  0 )
 Number of active  orbitals:       9 (  7  2 )
 Number of external orbitals:    130 ( 85 45 )

 State symmetry 1

 Number of electrons:    10    Spin symmetry=Singlet   Space symmetry=1
 Number of states:        1
 Number of CSFs:       2744   (8036 determinants, 15876 intermediate states)

 Iteration controls:
             1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
 DIAGCI      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 WERNER      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 INTERNAL    F  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 2 1 3 2 1 1 2   1 2 1 1 1 3 3 2 4 1   2 1 2 3 1 2 1 2 3 1
                                        1 2 1 3 2 1 4 2 3 4   3 2 1 1 3 2 1 1 2 1   1 3 2 2 1 2 1 1 1 4   3 2 3 2 1 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 2   1 3 1 1 2 1 1 2 1 2   1 3 1 2 3 2 1 2 1 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Wavefunction dump at record             2140.2

 Convergence thresholds  0.10E-01 (gradient)  0.10E-05 (energy)  0.10E-02 (step length)

 Number of orbital rotations:     869     (  14 Core/Active  170 Core/Virtual   0 Active/Active  685 Active/Virtual)
 Total number of variables:      8905


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   47   23    0    -100.33627231    -100.33670528   -0.00043297    0.05400881 0.00001447 0.00013199  0.27D-01      2.26
   2   40   19    0    -100.33670613    -100.33670623   -0.00000010    0.00015565 0.00000000 0.00004954  0.16D-02      4.49
   3   21   15    0    -100.33670623    -100.33670623    0.00000000    0.00000830 0.00000153 0.00001201  0.17D-03      6.46

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.89D-06

 
 First order charge density matrix for state 1.1 saved on record  2140.2 (density set 1)

 Results for state 1.1
 =====================

 !MCSCF STATE 1.1 Energy             -100.336706231394
 Nuclear energy                        23.17393510
 Kinetic energy                       100.78839291
 One electron energy                 -182.77835744
 Two electron energy                   59.26771610
 Virial ratio                           1.99551847

 !MCSCF STATE 1.1 Dipole moment         0.00000000     0.00000000     0.98754651
 Dipole moment /Debye                   0.00000000     0.00000000     2.50992847


 NATURAL ORBITALS                                        
 ================                                        

   Orb     Occ        Energy       Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1  2.00000   -19.505816    -0.053216 -0.143398  0.006857  0.012483 -0.001242 -0.000114 -0.009380  0.000000 -0.110618  0.000000
                                 0.036119  0.000000  0.049249  0.000000  0.000018  0.000000 -0.000069  0.000000 -0.001982 -0.005641
                                 0.000000  0.000000 -0.008718  0.000000  0.000000 -0.000052  0.000000  0.000000 -0.001588  0.000000
                                 0.000000  0.000000 -0.000242  0.000000  0.000000  0.000000 -0.000059  0.000000  0.000000 -0.175709
                                 0.022228  0.022317  0.005445  0.000000  0.002621  0.000000  0.007435  0.000000  0.006876 -0.000580
                                 0.000000  0.000000 -0.001140  0.000000  0.000000  0.971585 -0.002676  0.003527  0.031127 -0.000844
                                 0.000001  0.033140  0.000000  0.009504  0.000000 -0.000416  0.000000  0.011817  0.000000  0.000321
                                 0.000000  0.000008  0.000000  0.006299  0.000602  0.000000  0.000000  0.000481  0.000000  0.000000
                                -0.000015  0.000000  0.000000  0.002202  0.000000  0.000000  0.000000  0.000231  0.000000  0.000000
                                 0.000000 -0.000519  0.000000  0.000000

   2.1  2.00000    -7.450492     0.984490 -0.102725  0.012922 -0.003811 -0.001872 -0.000828 -0.007816  0.000000 -0.069922  0.000000
                                 0.020286  0.000000  0.030412  0.000000  0.000306  0.000000 -0.000052  0.000000 -0.001245 -0.002894
                                 0.000000  0.000000 -0.013291  0.000000  0.000000 -0.000087  0.000000  0.000000 -0.002400  0.000000
                                 0.000000  0.000000 -0.000861  0.000000  0.000000  0.000000  0.000001  0.000000  0.000000 -0.115752
                                 0.021987  0.023276  0.004475  0.000000  0.001548  0.000000  0.004191  0.000000  0.003990 -0.000243
                                 0.000000  0.000000 -0.002218  0.000000  0.000000  0.018087  0.004224 -0.000270  0.025093 -0.000106
                                 0.000053  0.024943  0.000000  0.007334  0.000000  0.002394  0.000000  0.005929  0.000000  0.000040
                                 0.000000  0.000011  0.000000  0.003337  0.001111  0.000000  0.000000  0.001668  0.000000  0.000000
                                 0.000004  0.000000  0.000000 -0.000731  0.000000  0.000000  0.000000  0.001192  0.000000  0.000000
                                 0.000000 -0.000574  0.000000  0.000000

   3.1  1.99967    -1.840539     0.131066  0.565579 -0.019577 -0.031979 -0.001649  0.000373  0.035181  0.000000  0.449075  0.000000
                                -0.112261  0.000000 -0.197718  0.000000  0.000239  0.000000  0.000296  0.000000  0.007206  0.027836
                                 0.000000  0.000000  0.043749  0.000000  0.000000  0.000286  0.000000  0.000000  0.006661  0.000000
                                 0.000000  0.000000  0.002101  0.000000  0.000000  0.000000 -0.001185  0.000000  0.000000  0.751445
                                -0.112803 -0.109060 -0.020268  0.000000 -0.010897  0.000000 -0.024973  0.000000 -0.025202  0.001909
                                 0.000000  0.000000  0.005277  0.000000  0.000000  0.225405 -0.020418  0.003015 -0.077958 -0.001575
                                -0.000332 -0.128666  0.000000 -0.006907  0.000000 -0.010259  0.000000 -0.024011  0.000000 -0.000012
                                 0.000000  0.000003  0.000000 -0.022989 -0.001245  0.000000  0.000000 -0.002664  0.000000  0.000000
                                -0.000017  0.000000  0.000000  0.000502  0.000000  0.000000  0.000000 -0.001308  0.000000  0.000000
                                 0.000000  0.002576  0.000000  0.000000

   4.1  1.98821    -1.339768    -0.045170  0.164593  0.010312 -0.057951 -0.010951 -0.002292 -0.011803  0.000000 -0.315845  0.000000
                                 0.070687  0.000000  0.118449  0.000000 -0.002500  0.000000 -0.000326  0.000000 -0.000837  0.021925
                                 0.000000  0.000000  0.015723  0.000000  0.000000  0.000506  0.000000  0.000000 -0.004347  0.000000
                                 0.000000  0.000000 -0.008724  0.000000  0.000000  0.000000 -0.005316  0.000000  0.000000 -0.054732
                                 0.015648 -0.009197  0.005229  0.000000  0.000907  0.000000  0.002500  0.000000  0.011591 -0.000090
                                 0.000000  0.000000 -0.001493  0.000000  0.000000 -0.021402  0.869767  0.009967 -0.057881 -0.006312
                                -0.001386  0.037913  0.000000  0.045712  0.000000 -0.004630  0.000000 -0.040104  0.000000  0.000234
                                 0.000000  0.000072  0.000000 -0.004897  0.004511  0.000000  0.000000  0.014191  0.000000  0.000000
                                 0.000247  0.000000  0.000000  0.001267  0.000000  0.000000  0.000000  0.004298  0.000000  0.000000
                                 0.000000  0.001577  0.000000  0.000000

   5.1  1.98154    -0.669331    -0.030174  0.432159  0.005030 -0.010304 -0.006981 -0.001776  0.000711  0.000000 -0.513370  0.000000
                                 0.006889  0.000000  0.124076  0.000000 -0.002888  0.000000 -0.000416  0.000000 -0.000671  0.024841
                                 0.000000  0.000000  0.027333  0.000000  0.000000  0.000571  0.000000  0.000000 -0.005842  0.000000
                                 0.000000  0.000000 -0.018846  0.000000  0.000000  0.000000 -0.019056  0.000000  0.000000 -0.072445
                                 0.063714  0.001987  0.001283  0.000000 -0.000165  0.000000 -0.010326  0.000000  0.018809  0.000597
                                 0.000000  0.000000 -0.002444  0.000000  0.000000 -0.018098 -0.188286  0.004234 -0.314567 -0.003708
                                -0.000831 -0.166058  0.000000  0.890997  0.000000 -0.041654  0.000000 -0.119160  0.000000  0.000458
                                 0.000000  0.000355  0.000000 -0.004390  0.009877  0.000000  0.000000  0.024330  0.000000  0.000000
                                 0.000433  0.000000  0.000000 -0.000258  0.000000  0.000000  0.000000  0.006322  0.000000  0.000000
                                 0.000000  0.003189  0.000000  0.000000

   6.1  1.96742    -0.548733     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.498967  0.000000 -0.066002
                                 0.000000 -0.125107  0.000000  0.000367  0.000000  0.000348  0.000000 -0.002171  0.000000  0.000000
                                 0.000000 -0.035352  0.000000  0.000000 -0.017107  0.000000  0.000000 -0.000548  0.000000  0.000000
                                -0.000716  0.011202  0.000000  0.000000  0.000000  0.002602  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.002179  0.000000 -0.000569  0.000000 -0.005238  0.000000  0.000000
                                 0.000000 -0.001424  0.000000  0.000000  0.003913  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.809093  0.000000 -0.008981  0.000000 -0.017706  0.000000  0.000492  0.000000
                                 0.000308  0.000000  0.020511  0.000000  0.000000  0.000000  0.009642  0.000000  0.000000  0.026767
                                 0.000000  0.000000  0.000391  0.000000  0.000000  0.010320  0.005382  0.000000  0.000000  0.000000
                                 0.002126  0.000000  0.000000  0.000000

   7.1  0.03302     0.663503     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.892407  0.000000  0.043582
                                 0.000000 -0.222364  0.000000 -0.003723  0.000000  0.000620  0.000000 -0.008816  0.000000  0.000000
                                 0.000000 -0.078852  0.000000  0.000000 -0.049041  0.000000  0.000000 -0.000214  0.000000  0.000000
                                 0.032406  0.066112  0.000000  0.000000  0.000000  0.034172  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.004553  0.000000 -0.052832  0.000000 -0.069966  0.000000  0.000000
                                 0.000000  0.006150  0.000000  0.000000  0.033480  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000 -1.452125  0.000000  0.305185  0.000000  0.673184  0.000000  0.011444  0.000000
                                 0.000059  0.000000  0.061296  0.000000  0.000000  0.000000  0.007033  0.000000  0.000000 -0.009616
                                 0.000000  0.000000  0.000376  0.000000  0.000000  0.006612 -0.002658  0.000000  0.000000  0.000000
                                -0.003415  0.000000  0.000000  0.000000

   8.1  0.01776     1.331244     0.270898  1.995243 -0.008564  0.780986  0.085048  0.017565  0.284276  0.000000 -1.283762  0.000000
                                -0.152593  0.000000 -0.035745  0.000000  0.015623  0.000000 -0.000289  0.000000  0.051076  0.085701
                                 0.000000  0.000000  0.316707  0.000000  0.000000 -0.000309  0.000000  0.000000  0.063064  0.000000
                                 0.000000  0.000000  0.008380  0.000000  0.000000  0.000000 -0.086976  0.000000  0.000000 -0.187360
                                -0.080597 -0.195991 -0.176727  0.000000  0.010701  0.000000  0.063538  0.000000  0.108052 -0.012673
                                 0.000000  0.000000 -0.002869  0.000000  0.000000 -0.022894 -0.221023  0.031005 -1.549169 -0.007777
                                -0.001395 -1.279343  0.000000 -1.742447  0.000000  0.396026  0.000000  0.609679  0.000000  0.014977
                                 0.000000  0.000383  0.000000 -0.126224  0.020630  0.000000  0.000000 -0.031560  0.000000  0.000000
                                 0.001163  0.000000  0.000000 -0.004029  0.000000  0.000000  0.000000 -0.004232  0.000000  0.000000
                                 0.000000 -0.003365  0.000000  0.000000

   9.1  0.01193     1.228738    -0.127312 -0.267115  0.072959  0.029817 -0.066836 -0.004441 -0.067909  0.000000 -0.484932  0.000000
                                 0.371810  0.000000  0.226725  0.000000  0.002639  0.000000 -0.000425  0.000000 -0.011108  0.029630
                                 0.000000  0.000000  0.096375  0.000000  0.000000 -0.000133  0.000000  0.000000  0.013126  0.000000
                                 0.000000  0.000000  0.007822  0.000000  0.000000  0.000000 -0.017576  0.000000  0.000000 -0.080388
                                -0.116809 -0.102437  0.036506  0.000000  0.003175  0.000000  0.054272  0.000000  0.032549 -0.003374
                                 0.000000  0.000000  0.003962  0.000000  0.000000 -0.044264 -1.408435 -0.524958  1.818908  0.032948
                                -0.004838  0.380867  0.000000  0.117424  0.000000 -0.103183  0.000000  0.056667  0.000000 -0.002962
                                 0.000000 -0.000066  0.000000  0.040094 -0.013434  0.000000  0.000000  0.028048  0.000000  0.000000
                                -0.000228  0.000000  0.000000  0.104249  0.000000  0.000000  0.000000 -0.005503  0.000000  0.000000
                                 0.000000  0.008307  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2  1.96742    -0.548733     0.498967 -0.066002 -0.125107  0.000367  0.000348 -0.002171  0.000000 -0.035352  0.000000 -0.017107
                                 0.000000 -0.000548  0.000000 -0.000716  0.011202  0.000000  0.000000  0.002602  0.000000  0.000000
                                 0.002179 -0.000569 -0.005238  0.000000 -0.001424  0.000000  0.003913  0.809093 -0.008981 -0.017706
                                 0.000492  0.000308  0.020511  0.000000  0.009642  0.000000  0.026767  0.000000  0.000391  0.000000
                                 0.010320  0.005382  0.000000  0.000000  0.002126  0.000000  0.000000

   2.2  0.03302     0.663503     0.892407  0.043582 -0.222364 -0.003723  0.000620 -0.008816  0.000000 -0.078852  0.000000 -0.049041
                                 0.000000 -0.000214  0.000000  0.032406  0.066112  0.000000  0.000000  0.034172  0.000000  0.000000
                                 0.004553 -0.052832 -0.069966  0.000000  0.006150  0.000000  0.033480 -1.452125  0.305185  0.673184
                                 0.011444  0.000059  0.061296  0.000000  0.007033  0.000000 -0.009616  0.000000  0.000376  0.000000
                                 0.006612 -0.002658  0.000000  0.000000 -0.003415  0.000000  0.000000
 

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 2 1 3 2 1 1 2   1 2 1 1 1 3 3 2 4 1   2 1 2 3 1 2 1 2 3 1
                                        1 2 1 3 2 1 4 2 3 4   2 3 1 1 3 2 1 1 2 1   1 3 2 2 1 2 1 1 1 4   3 2 3 2 1 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 2   1 3 1 1 2 1 1 2 1 2   1 3 1 2 3 1 2 2 1 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Natural orbital dump at molpro section                    2140.2    (Orbital set 2)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       66.54       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF
 CPU TIMES  *     21921.63      7.98      4.24      7.16   4289.40      7.95      4.26      7.16   3858.81      7.85      4.25
 REAL TIME  *     22065.49 SEC
 DISK USED  *         1.83 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ECASSCF(7)     =      -100.33670623  HARTREE                         

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J. Werner, P.J. Knowles, 1987


 AQCC calculation, internal factor=   1.00000     external factor=   0.27473


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

 Number of optimized states:  1  Roots:   1
 Number of reference states:  1  Roots:   1

 Reference symmetry:                   1   Singlet 
 Number of electrons:                 14
 Maximum number of shells:             7
 Maximum number of spin couplings:   132

 Reference space:     1589 conf     2744 CSFs
 N elec internal:    12177 conf    28350 CSFs
 N-1 el internal:    15865 conf    62496 CSFs
 N-2 el internal:    13952 conf    90858 CSFs

 Number of electrons in valence space:                     14
 Maximum number of open shell orbitals in reference space:  8
 Maximum number of open shell orbitals in internal spaces: 12


 Number of closed-shell orbitals:   2 (   2   0 )
 Number of active  orbitals:        9 (   7   2 )
 Number of external orbitals:     130 (  85  45 )
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 Coulomb and exchange operators available. No transformation done.

 Number of p-space configurations:   1

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy 
   1        -100.33670623

 Number of blocks in overlap matrix:    24   Smallest eigenvalue:  0.38D-02
 Number of N-2 electron functions:     121
 Number of N-1 electron functions:   62496

 Number of internal configurations:                14532
 Number of singly external configurations:       4080720
 Number of doubly external configurations:        531540
 Total number of contracted configurations:      4626792
 Total number of uncontracted configurations:  399889092

 Diagonal Coupling coefficients finished.               Storage: 4923029 words, CPU-Time:     10.06 seconds.
 Energy denominators for pairs finished in 1 passes.    Storage:  910824 words, CPU-time:      0.02 seconds.

  ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000  -100.33670623     0.00000000    -0.25244529  0.80D-02  0.17D-01    20.67
    2     1     1     1.02987707    -0.27484993  -100.61155616    -0.27484993    -0.01603525  0.53D-03  0.10D-02   245.13
    3     1     1     1.04160640    -0.29527551  -100.63198174    -0.02042558    -0.00484688  0.24D-03  0.52D-03   469.10
    4     1     1     1.05228576    -0.30177344  -100.63847967    -0.00649793    -0.00140623  0.64D-04  0.90D-04   693.20
    5     1     1     1.05537493    -0.30391867  -100.64062490    -0.00214523    -0.00049298  0.37D-04  0.36D-04   917.45
    6     1     1     1.05542971    -0.30453274  -100.64123897    -0.00061407    -0.00017057  0.16D-04  0.77D-05  1141.37
    7     1     1     1.05575714    -0.30473881  -100.64144504    -0.00020607    -0.00006142  0.48D-05  0.29D-05  1365.29
    8     1     1     1.05627586    -0.30481552  -100.64152175    -0.00007671    -0.00002137  0.14D-05  0.12D-05  1588.88
    9     1     1     1.05645057    -0.30484338  -100.64154961    -0.00002786    -0.00000815  0.55D-06  0.47D-06  1812.48
   10     1     1     1.05651238    -0.30485367  -100.64155990    -0.00001029    -0.00000327  0.27D-06  0.14D-06  2035.46
   11     1     1     1.05656721    -0.30485753  -100.64156376    -0.00000386    -0.00000137  0.12D-06  0.59D-07  2258.48
   12     1     1     1.05661920    -0.30485913  -100.64156536    -0.00000160    -0.00000055  0.44D-07  0.25D-07  2481.50
   13     1     1     1.05664808    -0.30485983  -100.64156606    -0.00000070    -0.00000023  0.16D-07  0.11D-07  2704.58
   14     1     1     1.05666020    -0.30486012  -100.64156635    -0.00000029    -0.00000010  0.85D-08  0.44D-08  2927.63
   15     1     1     1.05666781    -0.30486024  -100.64156648    -0.00000012    -0.00000005  0.44D-08  0.18D-08  3150.69
   16     1     1     1.05667442    -0.30486030  -100.64156653    -0.00000006    -0.00000002  0.16D-08  0.79D-09  3373.72
   17     1     1     1.05667943    -0.30486033  -100.64156656    -0.00000003    -0.00000001  0.65D-09  0.37D-09  3596.77
   18     1     1     1.05668199    -0.30486034  -100.64156657    -0.00000001     0.00000000  0.34D-09  0.17D-09  3819.80
   19     1     1     1.05668364    -0.30486034  -100.64156657    -0.00000001     0.00000000  0.21D-09  0.72D-10  4042.84
   20     1     1     1.05668479    -0.30486035  -100.64156658     0.00000000     0.00000000  0.80D-10  0.34D-10  4265.88
   21     1     1     1.05668568    -0.30486035  -100.64156658     0.00000000     0.00000000  0.36D-10  0.17D-10  4488.96


 =====================================
 Analysis of CPU times by interactions
 =====================================

       I      S      P

 I   0.9%
 S   1.7%  25.9%
 P   1.7%  61.8%   5.0%

 Initialization:   0.3%
 Other:            2.7%

 Total CPU:     4489.0 seconds
 =====================================



 Reference coefficients greater than 0.0500000
 =============================================
 22222200020           0.9474826
 22222/\00/\          -0.1003222
 22222020020          -0.0834792
 22222200002          -0.0834792
 2222/20\0/\          -0.0652334



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

 Coefficient of reference function:   C(0) = 0.97232123 (fixed)   0.97275932 (relaxed)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.00100130   -0.00102206   -0.00130596
 Singles      0.01621616   -0.06058729   -0.06093499
 Pairs        0.04052628   -0.24325069   -0.24261940
 Total        1.05774374   -0.30486004   -0.30486035
 +++++++++++++++++++++++++++++++++++++++++++++++++++

 ACPF density matrix scaling factor=   1.040482


 Reference energy                    -100.33670623
 Nuclear energy                        23.17393510
 Kinetic energy                       101.03313625
 One electron energy                 -182.53466294
 Two electron energy                   58.71916126
 Virial quotient                       -0.99612434
 Correlation energy                    -0.30486035
 !AQCC STATE 1.1 Energy              -100.641566578592
 !AQCC STATE 1.1 Dipole moment          0.00000000     0.00000000     0.96654304
 Dipole moment /Debye                   0.00000000     0.00000000     2.45654645


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       66.54       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI
 CPU TIMES  *     26430.32   4508.68      7.98      4.24      7.16   4289.40      7.95      4.26      7.16   3858.81      7.85
 REAL TIME  *     26598.91 SEC
 DISK USED  *         1.91 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING EAQCC(7)       =      -100.64156658  AU                              

 DO IR1                 =         8.00000000   

 DO IR2                 =         1.00000000   
 SETTING I              =         8.00000000                                  
 SETTING R1(8)          =         2.30000000                                  
 SETTING R2(8)          =         2.10000000                                  
 SETTING THETA(8)       =       180.00000000                                  


 Recomputing integrals since geometry changed

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: Linear
 User-specified symmetry elements: X
 Symmetry elements: X
 Rotational constants:      44.3266392     44.3266392      0.0000000 GHz

 Point group  Cs  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  B       5.00    0.000000000    0.000000000    1.124495656
   2  H       1.00    0.000000000    0.000000000    3.424495656
   3  O       8.00    0.000000000    0.000000000   -0.975504344

 Bond lengths in Bohr (Angstrom)

 1-2  2.300000000  1-3  2.100000000
     (1.217107581)     (1.111272139)

 Bond angles

  2-1-3  180.00000000

 NUCLEAR CHARGE:                   14
 NUMBER OF PRIMITIVE AOS:         189
 NUMBER OF SYMMETRY AOS:          167
 NUMBER OF CONTRACTIONS:          141   (  94A'  +  47A"  )
 NUMBER OF CORE ORBITALS:           2   (   2A'  +   0A"  )
 NUMBER OF VALENCE ORBITALS:        9   (   7A'  +   2A"  )


 NUCLEAR REPULSION ENERGY   23.03971391

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 2 1 2   1 2 1 2 1 2 1 2 1 1   3 2 1 3 2 1 3 2 1 3   2 2 1 4 3 2 1 4 3 1
                                        1 1 1 2 1 2 1 2 1 1   3 2 1 3 2 1 1 1 1 1   1 1 2 1 2 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2
                                        1 3 2 1 3 2 2 1 4 3   2 1 4 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2   1 1 1 2 1 2 1 1 1 1   1 1 1 2 1 2 1 2 1 2
                                        1 1 3 2 1 3 2

 Eigenvalues of metric

         1 0.629E-04 0.155E-03 0.235E-03 0.767E-03 0.944E-03 0.142E-02 0.153E-02 0.223E-02
         2 0.944E-03 0.443E-02 0.940E-02 0.147E-01 0.219E-01 0.314E-01 0.333E-01 0.558E-01
 

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

     62.128 MB (compressed) written to integral file ( 23.2%)

     Node minimum: 62.128 MB, node maximum: 62.128 MB
 

 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   25716661.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   2  SEGMENT LENGTH:   15991891      RECORD LENGTH: 524288

 Memory used in sort:      16.55 MW

 SORT1 READ    33388028. AND WROTE    10133220. INTEGRALS IN     30 RECORDS. CPU TIME:     0.95 SEC, REAL TIME:     1.16 SEC
 SORT2 READ    10133220. AND WROTE    25716661. INTEGRALS IN    237 RECORDS. CPU TIME:     1.28 SEC, REAL TIME:     1.49 SEC

 Node minimum:    25716661.  Node maximum:    25716661. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       57.82       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC
 CPU TIMES  *     26437.49      7.16   4508.68      7.98      4.24      7.16   4289.40      7.95      4.26      7.16   3858.81
 REAL TIME  *     26606.60 SEC
 DISK USED  *         1.91 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:       7+    7-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 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) 



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

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -100.19342967    118.867016   0.000000   0.000000   1.135291    0
    2      0.000D+00      0.548D-03      -100.19373534    118.856009   0.000000   0.000000   1.141319    1
    3      0.196D-02      0.848D-04      -100.19374679    118.820187   0.000000   0.000000   1.132180    2
    4      0.268D-03      0.450D-04      -100.19374876    118.838600   0.000000   0.000000   1.133898    3
    5      0.623D-04      0.124D-04      -100.19374901    118.833963   0.000000   0.000000   1.132436    4
    6      0.246D-04      0.115D-05      -100.19374901    118.833978   0.000000   0.000000   1.132211    5
    7      0.397D-05      0.350D-06      -100.19374901    118.833964   0.000000   0.000000   1.132193    0
 
 Final occupancy:   6   1
 
 !RHF STATE 1.1 Energy               -100.193749014818
 Nuclear energy                        23.03971391
 One-electron energy                 -182.65044487
 Two-electron energy                   59.41698195
 Virial quotient                       -0.99714163
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000     1.13219261
 Dipole moment /Debye                   0.00000000     0.00000000     2.87755811

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


   Orb  Occ    Energy  Couls-En    Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1   2   -20.5514  -55.0820 -0.003038 -0.013615  0.002366  0.004023 -0.001552 -0.000034 -0.001206  0.000000 -0.002587  0.000000
                                 0.009072  0.000000  0.002252  0.000000  0.000103  0.000000  0.000003  0.000000 -0.000298  0.000648
                                 0.000000  0.000000  0.000957  0.000000  0.000000  0.000011  0.000000  0.000000 -0.000090  0.000000
                                 0.000000  0.000000  0.000347  0.000000  0.000000  0.000000 -0.000231  0.000000  0.000000  0.000385
                                -0.003655 -0.002557  0.000717  0.000000  0.000049  0.000000  0.001544  0.000000  0.000841 -0.000136
                                 0.000000  0.000000  0.000001  0.000000  0.000000  0.997906 -0.007065  0.003580  0.014124 -0.001173
                                 0.000021  0.004187  0.000000  0.003120  0.000000 -0.002520  0.000000  0.006461  0.000000  0.000337
                                 0.000000  0.000007  0.000000  0.000942  0.000276  0.000000  0.000000 -0.000259  0.000000  0.000000
                                -0.000023  0.000000  0.000000  0.002137  0.000000  0.000000  0.000000 -0.000089  0.000000  0.000000
                                 0.000000  0.000051  0.000000  0.000000

   2.1   2    -7.6199  -24.2979  0.994234 -0.017527  0.009113 -0.006002 -0.002197 -0.000754 -0.001455  0.000000  0.002904  0.000000
                                 0.002187  0.000000 -0.001986  0.000000  0.000464  0.000000 -0.000005  0.000000  0.000019  0.001012
                                 0.000000  0.000000 -0.006109  0.000000  0.000000 -0.000062  0.000000  0.000000 -0.000980  0.000000
                                 0.000000  0.000000 -0.000399  0.000000  0.000000  0.000000 -0.000264  0.000000  0.000000  0.001046
                                 0.004261  0.006151  0.000772  0.000000 -0.000074  0.000000 -0.000109  0.000000 -0.000383  0.000000
                                 0.000000  0.000000 -0.001119  0.000000  0.000000 -0.000991  0.003131 -0.000175  0.013156 -0.000226
                                 0.000014  0.003755  0.000000  0.003770  0.000000  0.001408  0.000000  0.002788  0.000000  0.000026
                                 0.000000  0.000010  0.000000 -0.000276  0.000884  0.000000  0.000000  0.001381  0.000000  0.000000
                                 0.000000  0.000000  0.000000 -0.000523  0.000000  0.000000  0.000000  0.000974  0.000000  0.000000
                                 0.000000 -0.000128  0.000000  0.000000

   3.1   2    -1.3653  -11.1931 -0.053182  0.281618  0.010226 -0.058776 -0.013229 -0.002600 -0.009315  0.000000 -0.361928  0.000000
                                 0.065054  0.000000  0.122701  0.000000 -0.003044  0.000000 -0.000371  0.000000 -0.000695  0.030643
                                 0.000000  0.000000  0.025938  0.000000  0.000000  0.000644  0.000000  0.000000 -0.005727  0.000000
                                 0.000000  0.000000 -0.012574  0.000000  0.000000  0.000000 -0.009521  0.000000  0.000000  0.005443
                                 0.014356 -0.021414  0.004074  0.000000 -0.000290  0.000000 -0.001398  0.000000  0.013796 -0.000035
                                 0.000000  0.000000 -0.001577  0.000000  0.000000 -0.019478  0.824644  0.003665 -0.119383 -0.005592
                                -0.001317 -0.005606  0.000000  0.202145  0.000000 -0.010050  0.000000 -0.053544  0.000000  0.000317
                                 0.000000  0.000144  0.000000 -0.007184  0.006544  0.000000  0.000000  0.018793  0.000000  0.000000
                                 0.000333  0.000000  0.000000  0.002049  0.000000  0.000000  0.000000  0.005299  0.000000  0.000000
                                 0.000000  0.002513  0.000000  0.000000

   4.1   2    -0.6562   -7.8576 -0.010849  0.693430 -0.015011 -0.042940 -0.001202 -0.000072  0.021370  0.000000 -0.012131  0.000000
                                -0.082456  0.000000 -0.058253  0.000000 -0.001463  0.000000 -0.000040  0.000000  0.004043  0.034946
                                 0.000000  0.000000  0.050580  0.000000  0.000000  0.000515  0.000000  0.000000  0.001565  0.000000
                                 0.000000  0.000000 -0.010720  0.000000  0.000000  0.000000 -0.012658  0.000000  0.000000  0.462847
                                -0.031815 -0.061291 -0.010306  0.000000 -0.007402  0.000000 -0.025617  0.000000 -0.009927  0.001625
                                 0.000000  0.000000  0.002605  0.000000  0.000000 -0.009977 -0.329647  0.005287 -0.280252 -0.003092
                                -0.000651 -0.191031  0.000000  0.624294  0.000000 -0.028615  0.000000 -0.102273  0.000000  0.000349
                                 0.000000  0.000254  0.000000 -0.018399  0.005914  0.000000  0.000000  0.012313  0.000000  0.000000
                                 0.000271  0.000000  0.000000 -0.002845  0.000000  0.000000  0.000000  0.002923  0.000000  0.000000
                                 0.000000  0.003147  0.000000  0.000000

   5.1   2    -0.6203   -7.3358 -0.007744 -0.149679  0.016840  0.010585 -0.002512 -0.001422 -0.022610  0.000000 -0.663340  0.000000
                                 0.064778  0.000000  0.223320  0.000000 -0.001956  0.000000 -0.000494  0.000000 -0.005384 -0.003679
                                 0.000000  0.000000 -0.012994  0.000000  0.000000  0.000155  0.000000  0.000000 -0.006544  0.000000
                                 0.000000  0.000000 -0.015316  0.000000  0.000000  0.000000 -0.013015  0.000000  0.000000 -0.608558
                                 0.123951  0.078377  0.013680  0.000000  0.007985  0.000000  0.010035  0.000000  0.030357 -0.001091
                                 0.000000  0.000000 -0.005283  0.000000  0.000000 -0.006700 -0.174278  0.002814 -0.158055 -0.002094
                                -0.000391 -0.002685  0.000000  0.589269  0.000000 -0.013384  0.000000 -0.062135  0.000000  0.000482
                                 0.000000  0.000242  0.000000  0.015039  0.007834  0.000000  0.000000  0.018083  0.000000  0.000000
                                 0.000299  0.000000  0.000000 -0.001391  0.000000  0.000000  0.000000  0.005221  0.000000  0.000000
                                 0.000000  0.000179  0.000000  0.000000

   6.1   2    -0.5476   -8.7335  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.478699  0.000000 -0.069154
                                 0.000000 -0.126004  0.000000  0.000397  0.000000  0.000345  0.000000 -0.002540  0.000000  0.000000
                                 0.000000 -0.037025  0.000000  0.000000 -0.013621  0.000000  0.000000 -0.000565  0.000000  0.000000
                                 0.002421  0.013173  0.000000  0.000000  0.000000  0.002800  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.001775  0.000000 -0.002819  0.000000 -0.008590  0.000000  0.000000
                                 0.000000 -0.000805  0.000000  0.000000  0.005270  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.791301  0.000000  0.005270  0.000000  0.006737  0.000000  0.000791  0.000000
                                 0.000328  0.000000  0.025347  0.000000  0.000000  0.000000  0.010204  0.000000  0.000000  0.027600
                                 0.000000  0.000000  0.000397  0.000000  0.000000  0.011969  0.005598  0.000000  0.000000  0.000000
                                 0.001943  0.000000  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2   2    -0.5476   -8.7335  0.478699 -0.069154 -0.126004  0.000397  0.000345 -0.002540  0.000000 -0.037025  0.000000 -0.013621
                                 0.000000 -0.000565  0.000000  0.002421  0.013173  0.000000  0.000000  0.002800  0.000000  0.000000
                                 0.001775 -0.002819 -0.008590  0.000000 -0.000805  0.000000  0.005270  0.791301  0.005270  0.006737
                                 0.000791  0.000328  0.025347  0.000000  0.010204  0.000000  0.027600  0.000000  0.000397  0.000000
                                 0.011969  0.005598  0.000000  0.000000  0.001943  0.000000  0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       57.83       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT
 CPU TIMES  *     26441.73      4.23      7.16   4508.68      7.98      4.24      7.16   4289.40      7.95      4.26      7.16
 REAL TIME  *     26610.95 SEC
 DISK USED  *         1.91 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ESCF(8)        =      -100.19374901  AU                              

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals:  2 (  2  0 )
 Number of active  orbitals:       9 (  7  2 )
 Number of external orbitals:    130 ( 85 45 )

 State symmetry 1

 Number of electrons:    10    Spin symmetry=Singlet   Space symmetry=1
 Number of states:        1
 Number of CSFs:       2744   (8036 determinants, 15876 intermediate states)

 Iteration controls:
             1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
 DIAGCI      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 WERNER      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 INTERNAL    F  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 2 1 3 2 1 1 2   1 2 1 1 1 3 3 2 4 1   2 1 2 3 1 2 1 2 3 1
                                        1 2 1 3 2 1 4 2 3 4   2 3 1 1 3 2 1 1 2 1   1 3 2 2 1 2 1 1 1 4   3 2 3 2 1 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 2   1 3 1 1 2 1 1 2 1 2   1 3 1 2 3 1 2 2 1 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Wavefunction dump at record             2140.2

 Convergence thresholds  0.10E-01 (gradient)  0.10E-05 (energy)  0.10E-02 (step length)

 Number of orbital rotations:     869     (  14 Core/Active  170 Core/Virtual   0 Active/Active  685 Active/Virtual)
 Total number of variables:      8905


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   48   23    0    -100.33503749    -100.33535423   -0.00031674    0.04440676 0.00001976 0.00011938  0.21D-01      2.25
   2   26   18    0    -100.33535477    -100.33535484   -0.00000007    0.00012600 0.00002596 0.00003534  0.12D-02      4.36
   3   21   14    0    -100.33535484    -100.33535484    0.00000000    0.00000788 0.00000162 0.00001011  0.15D-03      6.29

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.86D-06

 
 First order charge density matrix for state 1.1 saved on record  2140.2 (density set 1)

 Results for state 1.1
 =====================

 !MCSCF STATE 1.1 Energy             -100.335354838560
 Nuclear energy                        23.03971391
 Kinetic energy                       100.73069837
 One electron energy                 -182.51728993
 Two electron energy                   59.14222118
 Virial ratio                           1.99607524

 !MCSCF STATE 1.1 Dipole moment         0.00000000     0.00000000     0.98485974
 Dipole moment /Debye                   0.00000000     0.00000000     2.50309982


 NATURAL ORBITALS                                        
 ================                                        

   Orb     Occ        Energy       Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1  2.00000   -19.396032    -0.057207 -0.150164  0.007151  0.013161 -0.001437 -0.000182 -0.008292  0.000000 -0.111858  0.000000
                                 0.031312  0.000000  0.048390  0.000000 -0.000006  0.000000 -0.000072  0.000000 -0.001879 -0.005792
                                 0.000000  0.000000 -0.009047  0.000000  0.000000 -0.000047  0.000000  0.000000 -0.001326  0.000000
                                 0.000000  0.000000 -0.000655  0.000000  0.000000  0.000000 -0.000481  0.000000  0.000000 -0.179391
                                 0.023189  0.020393  0.004581  0.000000  0.002591  0.000000  0.007004  0.000000  0.007486 -0.000569
                                 0.000000  0.000000 -0.001199  0.000000  0.000000  0.968562 -0.003196  0.003613  0.029520 -0.000892
                                -0.000014  0.032347  0.000000  0.009643  0.000000 -0.000469  0.000000  0.011603  0.000000  0.000325
                                 0.000000  0.000008  0.000000  0.006608  0.000582  0.000000  0.000000  0.000669  0.000000  0.000000
                                -0.000014  0.000000  0.000000  0.002256  0.000000  0.000000  0.000000  0.000255  0.000000  0.000000
                                 0.000000 -0.000434  0.000000  0.000000

   2.1  2.00000    -7.451928     0.983647 -0.104650  0.012728 -0.000576 -0.002079 -0.000872 -0.006047  0.000000 -0.068014  0.000000
                                 0.017058  0.000000  0.027978  0.000000  0.000337  0.000000 -0.000053  0.000000 -0.000998 -0.002899
                                 0.000000  0.000000 -0.012691  0.000000  0.000000 -0.000083  0.000000  0.000000 -0.001835  0.000000
                                 0.000000  0.000000 -0.001077  0.000000  0.000000  0.000000 -0.000402  0.000000  0.000000 -0.114100
                                 0.021373  0.020851  0.003270  0.000000  0.001563  0.000000  0.003503  0.000000  0.003940 -0.000295
                                 0.000000  0.000000 -0.001950  0.000000  0.000000  0.019273  0.003751 -0.000186  0.023443 -0.000151
                                 0.000044  0.021871  0.000000  0.007390  0.000000  0.002367  0.000000  0.006046  0.000000  0.000044
                                 0.000000  0.000011  0.000000  0.003311  0.001093  0.000000  0.000000  0.001814  0.000000  0.000000
                                 0.000004  0.000000  0.000000 -0.000524  0.000000  0.000000  0.000000  0.001201  0.000000  0.000000
                                 0.000000 -0.000490  0.000000  0.000000

   3.1  1.99968    -1.940838     0.134498  0.562631 -0.019593 -0.036718 -0.000876  0.000604  0.028506  0.000000  0.430799  0.000000
                                -0.088402  0.000000 -0.183504  0.000000  0.000341  0.000000  0.000294  0.000000  0.006312  0.026803
                                 0.000000  0.000000  0.041879  0.000000  0.000000  0.000254  0.000000  0.000000  0.004924  0.000000
                                 0.000000  0.000000  0.003646  0.000000  0.000000  0.000000  0.000561  0.000000  0.000000  0.728230
                                -0.108503 -0.094099 -0.015488  0.000000 -0.010322  0.000000 -0.022182  0.000000 -0.026402  0.001754
                                 0.000000  0.000000  0.004913  0.000000  0.000000  0.238048 -0.017081  0.002427 -0.067269 -0.001265
                                -0.000258 -0.116734  0.000000 -0.007080  0.000000 -0.009421  0.000000 -0.022237  0.000000 -0.000020
                                 0.000000  0.000004  0.000000 -0.022814 -0.001100  0.000000  0.000000 -0.003240  0.000000  0.000000
                                -0.000020  0.000000  0.000000  0.000060  0.000000  0.000000  0.000000 -0.001341  0.000000  0.000000
                                 0.000000  0.002106  0.000000  0.000000

   4.1  1.98822    -1.340303    -0.044575  0.167804  0.010578 -0.062563 -0.010775 -0.002241 -0.012014  0.000000 -0.315374  0.000000
                                 0.071461  0.000000  0.120128  0.000000 -0.002493  0.000000 -0.000325  0.000000 -0.000928  0.022410
                                 0.000000  0.000000  0.015592  0.000000  0.000000  0.000507  0.000000  0.000000 -0.004659  0.000000
                                 0.000000  0.000000 -0.008602  0.000000  0.000000  0.000000 -0.005208  0.000000  0.000000 -0.052865
                                 0.013463 -0.011126  0.005103  0.000000  0.000815  0.000000  0.003018  0.000000  0.012144 -0.000302
                                 0.000000  0.000000 -0.001828  0.000000  0.000000 -0.021367  0.869918  0.010018 -0.057640 -0.006315
                                -0.001384  0.040654  0.000000  0.045140  0.000000 -0.004825  0.000000 -0.040631  0.000000  0.000229
                                 0.000000  0.000072  0.000000 -0.004663  0.004507  0.000000  0.000000  0.014014  0.000000  0.000000
                                 0.000246  0.000000  0.000000  0.000932  0.000000  0.000000  0.000000  0.004285  0.000000  0.000000
                                 0.000000  0.001495  0.000000  0.000000

   5.1  1.98153    -0.670288    -0.028653  0.442048  0.005312 -0.017185 -0.006475 -0.001645  0.000405  0.000000 -0.512490  0.000000
                                 0.010108  0.000000  0.126544  0.000000 -0.002897  0.000000 -0.000414  0.000000 -0.000825  0.025845
                                 0.000000  0.000000  0.028525  0.000000  0.000000  0.000573  0.000000  0.000000 -0.005815  0.000000
                                 0.000000  0.000000 -0.018716  0.000000  0.000000  0.000000 -0.018625  0.000000  0.000000 -0.071415
                                 0.057201 -0.000485  0.001243  0.000000 -0.000167  0.000000 -0.010199  0.000000  0.017943  0.000519
                                 0.000000  0.000000 -0.002278  0.000000  0.000000 -0.018220 -0.188334  0.004443 -0.314942 -0.003766
                                -0.000834 -0.162989  0.000000  0.890953  0.000000 -0.042226  0.000000 -0.120260  0.000000  0.000447
                                 0.000000  0.000355  0.000000 -0.004065  0.009891  0.000000  0.000000  0.023982  0.000000  0.000000
                                 0.000433  0.000000  0.000000 -0.000618  0.000000  0.000000  0.000000  0.006302  0.000000  0.000000
                                 0.000000  0.003037  0.000000  0.000000

   6.1  1.96747    -0.549513     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.499874  0.000000 -0.065611
                                 0.000000 -0.124961  0.000000  0.000377  0.000000  0.000347  0.000000 -0.002200  0.000000  0.000000
                                 0.000000 -0.035670  0.000000  0.000000 -0.017368  0.000000  0.000000 -0.000549  0.000000  0.000000
                                -0.000549  0.011616  0.000000  0.000000  0.000000  0.003148  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.001912  0.000000 -0.000994  0.000000 -0.005664  0.000000  0.000000
                                 0.000000 -0.001056  0.000000  0.000000  0.004190  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.809277  0.000000 -0.009283  0.000000 -0.018938  0.000000  0.000485  0.000000
                                 0.000309  0.000000  0.020358  0.000000  0.000000  0.000000  0.009672  0.000000  0.000000  0.026528
                                 0.000000  0.000000  0.000391  0.000000  0.000000  0.010165  0.005361  0.000000  0.000000  0.000000
                                 0.002080  0.000000  0.000000  0.000000

   7.1  0.03297     0.664285     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.893644  0.000000  0.027309
                                 0.000000 -0.227687  0.000000 -0.003642  0.000000  0.000611  0.000000 -0.008639  0.000000  0.000000
                                 0.000000 -0.080439  0.000000  0.000000 -0.049513  0.000000  0.000000 -0.000218  0.000000  0.000000
                                 0.031622  0.062279  0.000000  0.000000  0.000000  0.033507  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.004549  0.000000 -0.045218  0.000000 -0.063484  0.000000  0.000000
                                 0.000000  0.005833  0.000000  0.000000  0.031282  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000 -1.453874  0.000000  0.308100  0.000000  0.680540  0.000000  0.011500  0.000000
                                 0.000059  0.000000  0.061483  0.000000  0.000000  0.000000  0.006961  0.000000  0.000000 -0.007950
                                 0.000000  0.000000  0.000378  0.000000  0.000000  0.009618 -0.002633  0.000000  0.000000  0.000000
                                -0.002935  0.000000  0.000000  0.000000

   8.1  0.01777     1.329188     0.254608  1.922903 -0.004751  0.759329  0.079641  0.015954  0.279702  0.000000 -1.277168  0.000000
                                -0.185910  0.000000 -0.047724  0.000000  0.015581  0.000000 -0.000301  0.000000  0.050937  0.078490
                                 0.000000  0.000000  0.313659  0.000000  0.000000 -0.000285  0.000000  0.000000  0.066868  0.000000
                                 0.000000  0.000000  0.006099  0.000000  0.000000  0.000000 -0.088852  0.000000  0.000000 -0.177970
                                -0.049996 -0.154537 -0.170263  0.000000  0.008604  0.000000  0.047769  0.000000  0.091019 -0.011224
                                 0.000000  0.000000  0.000408  0.000000  0.000000 -0.022752 -0.220212  0.029980 -1.550527 -0.007619
                                -0.001441 -1.269225  0.000000 -1.743913  0.000000  0.400460  0.000000  0.615810  0.000000  0.015062
                                 0.000000  0.000381  0.000000 -0.119548  0.020544  0.000000  0.000000 -0.027752  0.000000  0.000000
                                 0.001168  0.000000  0.000000 -0.001418  0.000000  0.000000  0.000000 -0.003894  0.000000  0.000000
                                 0.000000 -0.001924  0.000000  0.000000

   9.1  0.01192     1.230255    -0.130422 -0.280630  0.075001  0.005093 -0.067909 -0.004734 -0.065190  0.000000 -0.485515  0.000000
                                 0.347048  0.000000  0.223454  0.000000  0.002669  0.000000 -0.000431  0.000000 -0.010842  0.028254
                                 0.000000  0.000000  0.089185  0.000000  0.000000 -0.000121  0.000000  0.000000  0.011488  0.000000
                                 0.000000  0.000000  0.006587  0.000000  0.000000  0.000000 -0.019009  0.000000  0.000000 -0.075537
                                -0.092174 -0.084344  0.034389  0.000000  0.002576  0.000000  0.049671  0.000000  0.031585 -0.003173
                                 0.000000  0.000000  0.001779  0.000000  0.000000 -0.043534 -1.406590 -0.526957  1.811407  0.033211
                                -0.004764  0.387006  0.000000  0.115950  0.000000 -0.102450  0.000000  0.052352  0.000000 -0.002932
                                 0.000000 -0.000067  0.000000  0.041552 -0.013458  0.000000  0.000000  0.028826  0.000000  0.000000
                                -0.000225  0.000000  0.000000  0.102645  0.000000  0.000000  0.000000 -0.005446  0.000000  0.000000
                                 0.000000  0.008736  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2  1.96747    -0.549513     0.499874 -0.065611 -0.124961  0.000377  0.000347 -0.002200  0.000000 -0.035670  0.000000 -0.017368
                                 0.000000 -0.000549  0.000000 -0.000549  0.011616  0.000000  0.000000  0.003148  0.000000  0.000000
                                 0.001912 -0.000994 -0.005664  0.000000 -0.001056  0.000000  0.004190  0.809277 -0.009283 -0.018938
                                 0.000485  0.000309  0.020358  0.000000  0.009672  0.000000  0.026528  0.000000  0.000391  0.000000
                                 0.010165  0.005361  0.000000  0.000000  0.002080  0.000000  0.000000

   2.2  0.03297     0.664285     0.893644  0.027309 -0.227687 -0.003642  0.000611 -0.008639  0.000000 -0.080439  0.000000 -0.049513
                                 0.000000 -0.000218  0.000000  0.031622  0.062279  0.000000  0.000000  0.033507  0.000000  0.000000
                                 0.004549 -0.045218 -0.063484  0.000000  0.005833  0.000000  0.031282 -1.453874  0.308100  0.680540
                                 0.011500  0.000059  0.061483  0.000000  0.006961  0.000000 -0.007950  0.000000  0.000378  0.000000
                                 0.009618 -0.002633  0.000000  0.000000 -0.002935  0.000000  0.000000
 

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 2 3 1 2 1 1 2   1 2 1 1 3 1 3 2 4 1   2 1 2 3 1 2 1 2 3 1
                                        1 2 1 3 2 1 4 2 3 4   2 1 3 1 3 2 1 1 2 1   1 3 2 2 1 2 1 1 1 4   3 2 3 2 1 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1

 Natural orbital dump at molpro section                    2140.2    (Orbital set 2)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       66.31       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF
 CPU TIMES  *     26449.55      7.81      4.23      7.16   4508.68      7.98      4.24      7.16   4289.40      7.95      4.26
 REAL TIME  *     26619.40 SEC
 DISK USED  *         1.91 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ECASSCF(8)     =      -100.33535484  HARTREE                         

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J. Werner, P.J. Knowles, 1987


 AQCC calculation, internal factor=   1.00000     external factor=   0.27473


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

 Number of optimized states:  1  Roots:   1
 Number of reference states:  1  Roots:   1

 Reference symmetry:                   1   Singlet 
 Number of electrons:                 14
 Maximum number of shells:             7
 Maximum number of spin couplings:   132

 Reference space:     1589 conf     2744 CSFs
 N elec internal:    12177 conf    28350 CSFs
 N-1 el internal:    15865 conf    62496 CSFs
 N-2 el internal:    13952 conf    90858 CSFs

 Number of electrons in valence space:                     14
 Maximum number of open shell orbitals in reference space:  8
 Maximum number of open shell orbitals in internal spaces: 12


 Number of closed-shell orbitals:   2 (   2   0 )
 Number of active  orbitals:        9 (   7   2 )
 Number of external orbitals:     130 (  85  45 )
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 Coulomb and exchange operators available. No transformation done.

 Number of p-space configurations:   1

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy 
   1        -100.33535484

 Number of blocks in overlap matrix:    24   Smallest eigenvalue:  0.37D-02
 Number of N-2 electron functions:     121
 Number of N-1 electron functions:   62496

 Number of internal configurations:                14532
 Number of singly external configurations:       4080720
 Number of doubly external configurations:        531540
 Total number of contracted configurations:      4626792
 Total number of uncontracted configurations:  399889092

 Diagonal Coupling coefficients finished.               Storage: 4923029 words, CPU-Time:     10.05 seconds.
 Energy denominators for pairs finished in 1 passes.    Storage:  910824 words, CPU-time:      0.02 seconds.

  ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000  -100.33535484     0.00000000    -0.25130818  0.79D-02  0.17D-01    20.67
    2     1     1     1.02942830    -0.27336088  -100.60871572    -0.27336088    -0.01635281  0.53D-03  0.11D-02   245.16
    3     1     1     1.04128513    -0.29421067  -100.62956551    -0.02084979    -0.00521663  0.25D-03  0.56D-03   469.15
    4     1     1     1.05247054    -0.30128481  -100.63663965    -0.00707414    -0.00163022  0.69D-04  0.10D-03   693.19
    5     1     1     1.05599128    -0.30381158  -100.63916642    -0.00252677    -0.00060597  0.41D-04  0.45D-04   917.41
    6     1     1     1.05610882    -0.30458065  -100.63993549    -0.00076907    -0.00022139  0.19D-04  0.99D-05  1141.33
    7     1     1     1.05652999    -0.30485005  -100.64020489    -0.00026940    -0.00008567  0.65D-05  0.39D-05  1365.22
    8     1     1     1.05718638    -0.30495735  -100.64031219    -0.00010730    -0.00003166  0.20D-05  0.18D-05  1588.87
    9     1     1     1.05743038    -0.30499926  -100.64035410    -0.00004191    -0.00001285  0.79D-06  0.74D-06  1812.46
   10     1     1     1.05752706    -0.30501581  -100.64037065    -0.00001655    -0.00000557  0.44D-06  0.23D-06  2035.75
   11     1     1     1.05760519    -0.30502234  -100.64037718    -0.00000652    -0.00000247  0.20D-06  0.11D-06  2258.75
   12     1     1     1.05767955    -0.30502520  -100.64038004    -0.00000286    -0.00000101  0.74D-07  0.48D-07  2481.76
   13     1     1     1.05772179    -0.30502649  -100.64038132    -0.00000128    -0.00000044  0.28D-07  0.21D-07  2704.77
   14     1     1     1.05774104    -0.30502706  -100.64038190    -0.00000058    -0.00000021  0.16D-07  0.95D-08  2927.77
   15     1     1     1.05775241    -0.30502732  -100.64038215    -0.00000025    -0.00000010  0.86D-08  0.40D-08  3150.80
   16     1     1     1.05776292    -0.30502744  -100.64038228    -0.00000012    -0.00000005  0.36D-08  0.18D-08  3373.83
   17     1     1     1.05777083    -0.30502749  -100.64038233    -0.00000006    -0.00000002  0.14D-08  0.90D-09  3596.87
   18     1     1     1.05777523    -0.30502752  -100.64038236    -0.00000003    -0.00000001  0.79D-09  0.46D-09  3819.92
   19     1     1     1.05777797    -0.30502754  -100.64038237    -0.00000001    -0.00000001  0.46D-09  0.19D-09  4042.95
   20     1     1     1.05778000    -0.30502754  -100.64038238    -0.00000001     0.00000000  0.21D-09  0.96D-10  4265.97
   21     1     1     1.05778149    -0.30502755  -100.64038238     0.00000000     0.00000000  0.87D-10  0.49D-10  4489.05
   22     1     1     1.05778249    -0.30502755  -100.64038239     0.00000000     0.00000000  0.51D-10  0.25D-10  4712.11


 =====================================
 Analysis of CPU times by interactions
 =====================================

       I      S      P

 I   0.9%
 S   1.7%  25.9%
 P   1.7%  61.8%   5.1%

 Initialization:   0.3%
 Other:            2.7%

 Total CPU:     4712.1 seconds
 =====================================



 Reference coefficients greater than 0.0500000
 =============================================
 22222200020           0.9470046
 22222/\00/\          -0.1001620
 22222200002          -0.0833608
 22222020020          -0.0833608
 2222/20\0/\          -0.0652673



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

 Coefficient of reference function:   C(0) = 0.97180500 (fixed)   0.97225121 (relaxed)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.00102603   -0.00103026   -0.00132106
 Singles      0.01640354   -0.06052672   -0.06087211
 Pairs        0.04143823   -0.24347038   -0.24283438
 Total        1.05886780   -0.30502737   -0.30502755
 +++++++++++++++++++++++++++++++++++++++++++++++++++

 ACPF density matrix scaling factor=   1.041253


 Reference energy                    -100.33535484
 Nuclear energy                        23.03971391
 Kinetic energy                       100.97884172
 One electron energy                 -182.27702640
 Two electron energy                   58.59693010
 Virial quotient                       -0.99664822
 Correlation energy                    -0.30502755
 !AQCC STATE 1.1 Energy              -100.640382386325
 !AQCC STATE 1.1 Dipole moment          0.00000000     0.00000000     0.96648681
 Dipole moment /Debye                   0.00000000     0.00000000     2.45640354


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       66.31       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI
 CPU TIMES  *     31181.39   4731.83      7.81      4.23      7.16   4508.68      7.98      4.24      7.16   4289.40      7.95
 REAL TIME  *     31377.19 SEC
 DISK USED  *         1.98 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING EAQCC(8)       =      -100.64038239  AU                              

 DO IR1                 =         9.00000000   

 DO IR2                 =         1.00000000   
 SETTING I              =         9.00000000                                  
 SETTING R1(9)          =         2.40000000                                  
 SETTING R2(9)          =         2.10000000                                  
 SETTING THETA(9)       =       180.00000000                                  


 Recomputing integrals since geometry changed

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: Linear
 User-specified symmetry elements: X
 Symmetry elements: X
 Rotational constants:      43.5773650     43.5773650      0.0000000 GHz

 Point group  Cs  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  B       5.00    0.000000000    0.000000000    1.120872233
   2  H       1.00    0.000000000    0.000000000    3.520872233
   3  O       8.00    0.000000000    0.000000000   -0.979127767

 Bond lengths in Bohr (Angstrom)

 1-2  2.400000000  1-3  2.100000000
     (1.270025302)     (1.111272139)

 Bond angles

  2-1-3  180.00000000

 NUCLEAR CHARGE:                   14
 NUMBER OF PRIMITIVE AOS:         189
 NUMBER OF SYMMETRY AOS:          167
 NUMBER OF CONTRACTIONS:          141   (  94A'  +  47A"  )
 NUMBER OF CORE ORBITALS:           2   (   2A'  +   0A"  )
 NUMBER OF VALENCE ORBITALS:        9   (   7A'  +   2A"  )


 NUCLEAR REPULSION ENERGY   22.90873016

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 2 1 2   1 2 1 2 1 2 1 2 1 1   3 2 1 3 2 1 3 2 1 3   2 2 1 4 3 2 1 4 3 1
                                        1 1 1 2 1 2 1 2 1 1   3 2 1 3 2 1 1 1 1 1   1 1 2 1 2 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2
                                        1 3 2 1 3 2 2 1 4 3   2 1 4 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2   1 1 1 2 1 2 1 1 1 1   1 1 1 2 1 2 1 2 1 2
                                        1 1 3 2 1 3 2

 Eigenvalues of metric

         1 0.645E-04 0.162E-03 0.265E-03 0.828E-03 0.956E-03 0.152E-02 0.163E-02 0.237E-02
         2 0.956E-03 0.496E-02 0.955E-02 0.148E-01 0.225E-01 0.331E-01 0.342E-01 0.584E-01
 

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

     61.866 MB (compressed) written to integral file ( 23.1%)

     Node minimum: 61.866 MB, node maximum: 61.866 MB
 

 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   25716661.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   2  SEGMENT LENGTH:   15991891      RECORD LENGTH: 524288

 Memory used in sort:      16.55 MW

 SORT1 READ    33388028. AND WROTE    10115767. INTEGRALS IN     30 RECORDS. CPU TIME:     0.96 SEC, REAL TIME:     1.17 SEC
 SORT2 READ    10115767. AND WROTE    25716661. INTEGRALS IN    236 RECORDS. CPU TIME:     1.27 SEC, REAL TIME:     1.49 SEC

 Node minimum:    25716661.  Node maximum:    25716661. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       57.57       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC
 CPU TIMES  *     31188.55      7.16   4731.83      7.81      4.23      7.16   4508.68      7.98      4.24      7.16   4289.40
 REAL TIME  *     31384.88 SEC
 DISK USED  *         1.98 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:       7+    7-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 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) 



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

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -100.18979437    118.617632   0.000000   0.000000   1.133772    0
    2      0.000D+00      0.530D-03      -100.19009693    118.608186   0.000000   0.000000   1.139568    1
    3      0.193D-02      0.871D-04      -100.19010880    118.569306   0.000000   0.000000   1.129764    2
    4      0.270D-03      0.483D-04      -100.19011108    118.588595   0.000000   0.000000   1.131533    3
    5      0.643D-04      0.119D-04      -100.19011133    118.584130   0.000000   0.000000   1.130006    4
    6      0.255D-04      0.119D-05      -100.19011133    118.584137   0.000000   0.000000   1.129761    5
    7      0.426D-05      0.369D-06      -100.19011133    118.584121   0.000000   0.000000   1.129739    0
 
 Final occupancy:   6   1
 
 !RHF STATE 1.1 Energy               -100.190111334881
 Nuclear energy                        22.90873016
 One-electron energy                 -182.39090199
 Two-electron energy                   59.29206050
 Virial quotient                       -0.99765001
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000     1.12973946
 Dipole moment /Debye                   0.00000000     0.00000000     2.87132323

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


   Orb  Occ    Energy  Couls-En    Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1   2   -20.5521  -55.0777 -0.003126 -0.014035  0.002420  0.003280 -0.001581 -0.000043 -0.001269  0.000000 -0.002629  0.000000
                                 0.008726  0.000000  0.002337  0.000000  0.000106  0.000000  0.000002  0.000000 -0.000316  0.000583
                                 0.000000  0.000000  0.000716  0.000000  0.000000  0.000011  0.000000  0.000000 -0.000155  0.000000
                                 0.000000  0.000000  0.000333  0.000000  0.000000  0.000000 -0.000255  0.000000  0.000000  0.000443
                                -0.003039 -0.002201  0.000745  0.000000  0.000024  0.000000  0.001447  0.000000  0.000827 -0.000135
                                 0.000000  0.000000 -0.000070  0.000000  0.000000  0.997925 -0.006991  0.003548  0.014181 -0.001162
                                 0.000021  0.004620  0.000000  0.003111  0.000000 -0.002478  0.000000  0.006410  0.000000  0.000339
                                 0.000000  0.000006  0.000000  0.000999  0.000277  0.000000  0.000000 -0.000238  0.000000  0.000000
                                -0.000023  0.000000  0.000000  0.002091  0.000000  0.000000  0.000000 -0.000087  0.000000  0.000000
                                 0.000000  0.000053  0.000000  0.000000

   2.1   2    -7.6250  -24.2850  0.994040 -0.018780  0.008863 -0.003406 -0.002286 -0.000771 -0.000692  0.000000  0.003132  0.000000
                                 0.002253  0.000000 -0.002789  0.000000  0.000511  0.000000 -0.000006  0.000000  0.000143  0.000875
                                 0.000000  0.000000 -0.005652  0.000000  0.000000 -0.000062  0.000000  0.000000 -0.000649  0.000000
                                 0.000000  0.000000 -0.000384  0.000000  0.000000  0.000000 -0.000378  0.000000  0.000000  0.000861
                                 0.004040  0.005913  0.000322  0.000000 -0.000020  0.000000 -0.000416  0.000000 -0.000710 -0.000049
                                 0.000000  0.000000 -0.000881  0.000000  0.000000 -0.000983  0.003154 -0.000194  0.012952 -0.000223
                                 0.000014  0.002149  0.000000  0.003731  0.000000  0.001524  0.000000  0.003172  0.000000  0.000029
                                 0.000000  0.000010  0.000000 -0.000330  0.000883  0.000000  0.000000  0.001456  0.000000  0.000000
                                 0.000000  0.000000  0.000000 -0.000351  0.000000  0.000000  0.000000  0.000978  0.000000  0.000000
                                 0.000000 -0.000100  0.000000  0.000000

   3.1   2    -1.3664  -11.1884 -0.052673  0.284571  0.010634 -0.065720 -0.013088 -0.002556 -0.010003  0.000000 -0.363181  0.000000
                                 0.068285  0.000000  0.125800  0.000000 -0.003028  0.000000 -0.000370  0.000000 -0.000892  0.030978
                                 0.000000  0.000000  0.025707  0.000000  0.000000  0.000643  0.000000  0.000000 -0.006082  0.000000
                                 0.000000  0.000000 -0.012297  0.000000  0.000000  0.000000 -0.009197  0.000000  0.000000  0.005580
                                 0.012471 -0.020821  0.004320  0.000000 -0.000381  0.000000 -0.001163  0.000000  0.013469 -0.000162
                                 0.000000  0.000000 -0.001774  0.000000  0.000000 -0.019380  0.824849  0.003623 -0.118089 -0.005556
                                -0.001307 -0.001111  0.000000  0.202433  0.000000 -0.010099  0.000000 -0.053854  0.000000  0.000313
                                 0.000000  0.000144  0.000000 -0.006657  0.006566  0.000000  0.000000  0.018628  0.000000  0.000000
                                 0.000333  0.000000  0.000000  0.001693  0.000000  0.000000  0.000000  0.005294  0.000000  0.000000
                                 0.000000  0.002394  0.000000  0.000000

   4.1   2    -0.6528   -8.4253 -0.010369  0.658541 -0.011574 -0.044738 -0.001105 -0.000190  0.014027  0.000000 -0.136298  0.000000
                                -0.055002  0.000000 -0.010098  0.000000 -0.001725  0.000000 -0.000125  0.000000  0.002579  0.033507
                                 0.000000  0.000000  0.047486  0.000000  0.000000  0.000520  0.000000  0.000000 -0.000281  0.000000
                                 0.000000  0.000000 -0.012330  0.000000  0.000000  0.000000 -0.013510  0.000000  0.000000  0.337939
                                -0.011509 -0.039706 -0.005671  0.000000 -0.005599  0.000000 -0.022292  0.000000 -0.006043  0.001440
                                 0.000000  0.000000  0.001788  0.000000  0.000000 -0.010587 -0.354340  0.005425 -0.297403 -0.003258
                                -0.000670 -0.181434  0.000000  0.717659  0.000000 -0.030142  0.000000 -0.110567  0.000000  0.000420
                                 0.000000  0.000293  0.000000 -0.015240  0.007277  0.000000  0.000000  0.014887  0.000000  0.000000
                                 0.000318  0.000000  0.000000 -0.003262  0.000000  0.000000  0.000000  0.003771  0.000000  0.000000
                                 0.000000  0.002815  0.000000  0.000000

   5.1   2    -0.6104   -6.6630 -0.006411 -0.260016  0.019021  0.019209 -0.002457 -0.001433 -0.019288  0.000000 -0.636587  0.000000
                                 0.060248  0.000000  0.219170  0.000000 -0.001773  0.000000 -0.000475  0.000000 -0.005113 -0.007935
                                 0.000000  0.000000 -0.018391  0.000000  0.000000  0.000087  0.000000  0.000000 -0.004633  0.000000
                                 0.000000  0.000000 -0.014337  0.000000  0.000000  0.000000 -0.011524  0.000000  0.000000 -0.661866
                                 0.118546  0.073834  0.010546  0.000000  0.008734  0.000000  0.012334  0.000000  0.031549 -0.001362
                                 0.000000  0.000000 -0.004821  0.000000  0.000000 -0.005635 -0.116590  0.002561 -0.117277 -0.001835
                                -0.000334  0.020065  0.000000  0.470819  0.000000 -0.009529  0.000000 -0.046142  0.000000  0.000411
                                 0.000000  0.000194  0.000000  0.018030  0.006562  0.000000  0.000000  0.015786  0.000000  0.000000
                                 0.000250  0.000000  0.000000 -0.000663  0.000000  0.000000  0.000000  0.004626  0.000000  0.000000
                                 0.000000 -0.000056  0.000000  0.000000

   6.1   2    -0.5484   -8.7297  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.479732  0.000000 -0.069869
                                 0.000000 -0.126269  0.000000  0.000406  0.000000  0.000344  0.000000 -0.002522  0.000000  0.000000
                                 0.000000 -0.037343  0.000000  0.000000 -0.014118  0.000000  0.000000 -0.000566  0.000000  0.000000
                                 0.002367  0.013256  0.000000  0.000000  0.000000  0.003251  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.001571  0.000000 -0.002664  0.000000 -0.008288  0.000000  0.000000
                                 0.000000 -0.000506  0.000000  0.000000  0.005235  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.791411  0.000000  0.005180  0.000000  0.005827  0.000000  0.000788  0.000000
                                 0.000328  0.000000  0.025045  0.000000  0.000000  0.000000  0.010228  0.000000  0.000000  0.027514
                                 0.000000  0.000000  0.000398  0.000000  0.000000  0.011949  0.005586  0.000000  0.000000  0.000000
                                 0.001935  0.000000  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2   2    -0.5484   -8.7297  0.479732 -0.069869 -0.126269  0.000406  0.000344 -0.002522  0.000000 -0.037343  0.000000 -0.014118
                                 0.000000 -0.000566  0.000000  0.002367  0.013256  0.000000  0.000000  0.003251  0.000000  0.000000
                                 0.001571 -0.002664 -0.008288  0.000000 -0.000506  0.000000  0.005235  0.791411  0.005180  0.005827
                                 0.000788  0.000328  0.025045  0.000000  0.010228  0.000000  0.027514  0.000000  0.000398  0.000000
                                 0.011949  0.005586  0.000000  0.000000  0.001935  0.000000  0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       57.58       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT
 CPU TIMES  *     31192.77      4.21      7.16   4731.83      7.81      4.23      7.16   4508.68      7.98      4.24      7.16
 REAL TIME  *     31389.22 SEC
 DISK USED  *         1.98 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ESCF(9)        =      -100.19011133  AU                              

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals:  2 (  2  0 )
 Number of active  orbitals:       9 (  7  2 )
 Number of external orbitals:    130 ( 85 45 )

 State symmetry 1

 Number of electrons:    10    Spin symmetry=Singlet   Space symmetry=1
 Number of states:        1
 Number of CSFs:       2744   (8036 determinants, 15876 intermediate states)

 Iteration controls:
             1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
 DIAGCI      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 WERNER      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 INTERNAL    F  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 2 3 1 2 1 1 2   1 2 1 1 3 1 3 2 4 1   2 1 2 3 1 2 1 2 3 1
                                        1 2 1 3 2 1 4 2 3 4   2 1 3 1 3 2 1 1 2 1   1 3 2 2 1 2 1 1 1 4   3 2 3 2 1 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 2   1 3 1 1 2 1 1 2 1 2   1 3 1 2 3 1 2 2 1 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Wavefunction dump at record             2140.2

 Convergence thresholds  0.10E-01 (gradient)  0.10E-05 (energy)  0.10E-02 (step length)

 Number of orbital rotations:     869     (  14 Core/Active  170 Core/Virtual   0 Active/Active  685 Active/Virtual)
 Total number of variables:      8905


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   48   23    0    -100.33139568    -100.33170743   -0.00031174    0.04266988 0.00002431 0.00012138  0.19D-01      2.26
   2   46   18    0    -100.33170796    -100.33170802   -0.00000006    0.00013334 0.00000000 0.00004015  0.14D-02      4.39
   3   21   15    0    -100.33170802    -100.33170802    0.00000000    0.00000691 0.00000141 0.00000940  0.14D-03      6.35

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.73D-06

 
 First order charge density matrix for state 1.1 saved on record  2140.2 (density set 1)

 Results for state 1.1
 =====================

 !MCSCF STATE 1.1 Energy             -100.331708022998
 Nuclear energy                        22.90873016
 Kinetic energy                       100.67640849
 One electron energy                 -182.25697291
 Two electron energy                   59.01653473
 Virial ratio                           1.99657615

 !MCSCF STATE 1.1 Dipole moment         0.00000000     0.00000000     0.98142484
 Dipole moment /Debye                   0.00000000     0.00000000     2.49436974


 NATURAL ORBITALS                                        
 ================                                        

   Orb     Occ        Energy       Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1  2.00000   -19.287509    -0.060792 -0.155089  0.007330  0.013602 -0.001548 -0.000220 -0.006904  0.000000 -0.112622  0.000000
                                 0.026262  0.000000  0.047122  0.000000 -0.000039  0.000000 -0.000075  0.000000 -0.001724 -0.005745
                                 0.000000  0.000000 -0.009061  0.000000  0.000000 -0.000043  0.000000  0.000000 -0.000929  0.000000
                                 0.000000  0.000000 -0.001069  0.000000  0.000000  0.000000 -0.000858  0.000000  0.000000 -0.182263
                                 0.023343  0.018019  0.003537  0.000000  0.002553  0.000000  0.006600  0.000000  0.007948 -0.000584
                                 0.000000  0.000000 -0.001170  0.000000  0.000000  0.965531 -0.003852  0.003745  0.027230 -0.000954
                                -0.000030  0.030825  0.000000  0.009835  0.000000 -0.000669  0.000000  0.011052  0.000000  0.000328
                                 0.000000  0.000008  0.000000  0.006878  0.000558  0.000000  0.000000  0.000800  0.000000  0.000000
                                -0.000013  0.000000  0.000000  0.002281  0.000000  0.000000  0.000000  0.000272  0.000000  0.000000
                                 0.000000 -0.000348  0.000000  0.000000

   2.1  2.00000    -7.453807     0.982950 -0.105915  0.012463  0.002620 -0.002237 -0.000907 -0.004225  0.000000 -0.066002  0.000000
                                 0.013765  0.000000  0.025368  0.000000  0.000365  0.000000 -0.000054  0.000000 -0.000732 -0.002837
                                 0.000000  0.000000 -0.011878  0.000000  0.000000 -0.000078  0.000000  0.000000 -0.001185  0.000000
                                 0.000000  0.000000 -0.001290  0.000000  0.000000  0.000000 -0.000738  0.000000  0.000000 -0.112310
                                 0.020325  0.018443  0.002069  0.000000  0.001553  0.000000  0.002874  0.000000  0.003761 -0.000347
                                 0.000000  0.000000 -0.001620  0.000000  0.000000  0.020413  0.003232 -0.000087  0.021487 -0.000201
                                 0.000033  0.018437  0.000000  0.007463  0.000000  0.002291  0.000000  0.006040  0.000000  0.000048
                                 0.000000  0.000011  0.000000  0.003276  0.001074  0.000000  0.000000  0.001948  0.000000  0.000000
                                 0.000004  0.000000  0.000000 -0.000297  0.000000  0.000000  0.000000  0.001209  0.000000  0.000000
                                 0.000000 -0.000397  0.000000  0.000000

   3.1  1.99969    -2.039605     0.136454  0.554107 -0.019150 -0.040027 -0.000508  0.000698  0.021485  0.000000  0.413536  0.000000
                                -0.065990  0.000000 -0.169582  0.000000  0.000461  0.000000  0.000289  0.000000  0.005330  0.025149
                                 0.000000  0.000000  0.039042  0.000000  0.000000  0.000227  0.000000  0.000000  0.002872  0.000000
                                 0.000000  0.000000  0.005036  0.000000  0.000000  0.000000  0.001916  0.000000  0.000000  0.705762
                                -0.101746 -0.079160 -0.010582  0.000000 -0.009799  0.000000 -0.019937  0.000000 -0.027010  0.001738
                                 0.000000  0.000000  0.004282  0.000000  0.000000  0.250035 -0.013625  0.001730 -0.054973 -0.000937
                                -0.000187 -0.103453  0.000000 -0.007470  0.000000 -0.008100  0.000000 -0.019284  0.000000 -0.000018
                                 0.000000  0.000004  0.000000 -0.022545 -0.000956  0.000000  0.000000 -0.003540  0.000000  0.000000
                                -0.000023  0.000000  0.000000 -0.000226  0.000000  0.000000  0.000000 -0.001344  0.000000  0.000000
                                 0.000000  0.001680  0.000000  0.000000

   4.1  1.98823    -1.340859    -0.044422  0.168700  0.010924 -0.066844 -0.010755 -0.002229 -0.011815  0.000000 -0.314878  0.000000
                                 0.071956  0.000000  0.121292  0.000000 -0.002484  0.000000 -0.000323  0.000000 -0.000962  0.022684
                                 0.000000  0.000000  0.015429  0.000000  0.000000  0.000508  0.000000  0.000000 -0.004773  0.000000
                                 0.000000  0.000000 -0.008474  0.000000  0.000000  0.000000 -0.005141  0.000000  0.000000 -0.051240
                                 0.012052 -0.012044  0.004765  0.000000  0.000692  0.000000  0.003099  0.000000  0.012258 -0.000442
                                 0.000000  0.000000 -0.002005  0.000000  0.000000 -0.021299  0.870238  0.010024 -0.057139 -0.006304
                                -0.001381  0.043072  0.000000  0.044296  0.000000 -0.004868  0.000000 -0.040821  0.000000  0.000226
                                 0.000000  0.000072  0.000000 -0.004283  0.004501  0.000000  0.000000  0.013915  0.000000  0.000000
                                 0.000246  0.000000  0.000000  0.000695  0.000000  0.000000  0.000000  0.004277  0.000000  0.000000
                                 0.000000  0.001442  0.000000  0.000000

   5.1  1.98152    -0.671416    -0.027577  0.449955  0.005588 -0.023729 -0.006134 -0.001549  0.000441  0.000000 -0.511903  0.000000
                                 0.013510  0.000000  0.128574  0.000000 -0.002899  0.000000 -0.000411  0.000000 -0.000927  0.026706
                                 0.000000  0.000000  0.029827  0.000000  0.000000  0.000574  0.000000  0.000000 -0.005614  0.000000
                                 0.000000  0.000000 -0.018478  0.000000  0.000000  0.000000 -0.018064  0.000000  0.000000 -0.070583
                                 0.051005 -0.001690  0.001053  0.000000 -0.000146  0.000000 -0.010195  0.000000  0.016587  0.000486
                                 0.000000  0.000000 -0.001917  0.000000  0.000000 -0.018279 -0.187900  0.004576 -0.315070 -0.003796
                                -0.000833 -0.160408  0.000000  0.890878  0.000000 -0.042642  0.000000 -0.121175  0.000000  0.000438
                                 0.000000  0.000355  0.000000 -0.003681  0.009909  0.000000  0.000000  0.023690  0.000000  0.000000
                                 0.000434  0.000000  0.000000 -0.000870  0.000000  0.000000  0.000000  0.006285  0.000000  0.000000
                                 0.000000  0.002910  0.000000  0.000000

   6.1  1.96751    -0.550384     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.500983  0.000000 -0.065909
                                 0.000000 -0.125101  0.000000  0.000384  0.000000  0.000346  0.000000 -0.002197  0.000000  0.000000
                                 0.000000 -0.036003  0.000000  0.000000 -0.017891  0.000000  0.000000 -0.000551  0.000000  0.000000
                                -0.000548  0.011809  0.000000  0.000000  0.000000  0.003630  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.001680  0.000000 -0.001069  0.000000 -0.005612  0.000000  0.000000
                                 0.000000 -0.000737  0.000000  0.000000  0.004220  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.809420  0.000000 -0.009450  0.000000 -0.020075  0.000000  0.000481  0.000000
                                 0.000309  0.000000  0.020067  0.000000  0.000000  0.000000  0.009700  0.000000  0.000000  0.026384
                                 0.000000  0.000000  0.000392  0.000000  0.000000  0.010047  0.005347  0.000000  0.000000  0.000000
                                 0.002050  0.000000  0.000000  0.000000

   7.1  0.03293     0.664763     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.895763  0.000000  0.010782
                                 0.000000 -0.233244  0.000000 -0.003595  0.000000  0.000603  0.000000 -0.008431  0.000000  0.000000
                                 0.000000 -0.081494  0.000000  0.000000 -0.050564  0.000000  0.000000 -0.000221  0.000000  0.000000
                                 0.030639  0.058110  0.000000  0.000000  0.000000  0.032718  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.004475  0.000000 -0.037811  0.000000 -0.056818  0.000000  0.000000
                                 0.000000  0.005369  0.000000  0.000000  0.028679  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000 -1.455534  0.000000  0.311262  0.000000  0.687544  0.000000  0.011565  0.000000
                                 0.000058  0.000000  0.061419  0.000000  0.000000  0.000000  0.006873  0.000000  0.000000 -0.005967
                                 0.000000  0.000000  0.000382  0.000000  0.000000  0.012476 -0.002563  0.000000  0.000000  0.000000
                                -0.002354  0.000000  0.000000  0.000000

   8.1  0.01779     1.326687     0.241984  1.868008 -0.000758  0.736763  0.075404  0.014700  0.273869  0.000000 -1.268009  0.000000
                                -0.223482  0.000000 -0.062517  0.000000  0.015385  0.000000 -0.000312  0.000000  0.050543  0.072656
                                 0.000000  0.000000  0.311281  0.000000  0.000000 -0.000264  0.000000  0.000000  0.070125  0.000000
                                 0.000000  0.000000  0.002631  0.000000  0.000000  0.000000 -0.090627  0.000000  0.000000 -0.170795
                                -0.023184 -0.114903 -0.162801  0.000000  0.006696  0.000000  0.032736  0.000000  0.074531 -0.009631
                                 0.000000  0.000000  0.003656  0.000000  0.000000 -0.023410 -0.223056  0.029710 -1.555726 -0.007785
                                -0.001542 -1.262495  0.000000 -1.744836  0.000000  0.402911  0.000000  0.619008  0.000000  0.015123
                                 0.000000  0.000379  0.000000 -0.113840  0.020403  0.000000  0.000000 -0.024466  0.000000  0.000000
                                 0.001176  0.000000  0.000000  0.000875  0.000000  0.000000  0.000000 -0.003613  0.000000  0.000000
                                 0.000000 -0.000547  0.000000  0.000000

   9.1  0.01190     1.231690    -0.132764 -0.290886  0.077322 -0.019000 -0.068752 -0.004943 -0.062351  0.000000 -0.485411  0.000000
                                 0.324717  0.000000  0.220436  0.000000  0.002666  0.000000 -0.000435  0.000000 -0.010552  0.027189
                                 0.000000  0.000000  0.082194  0.000000  0.000000 -0.000112  0.000000  0.000000  0.010060  0.000000
                                 0.000000  0.000000  0.005204  0.000000  0.000000  0.000000 -0.020638  0.000000  0.000000 -0.071096
                                -0.070305 -0.069123  0.032191  0.000000  0.002022  0.000000  0.044931  0.000000  0.030601 -0.003010
                                 0.000000  0.000000 -0.000197  0.000000  0.000000 -0.042988 -1.405411 -0.528705  1.805236  0.033395
                                -0.004702  0.393291  0.000000  0.115205  0.000000 -0.102228  0.000000  0.048131  0.000000 -0.002914
                                 0.000000 -0.000068  0.000000  0.043158 -0.013500  0.000000  0.000000  0.029446  0.000000  0.000000
                                -0.000224  0.000000  0.000000  0.100991  0.000000  0.000000  0.000000 -0.005395  0.000000  0.000000
                                 0.000000  0.009058  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2  1.96751    -0.550384     0.500983 -0.065909 -0.125101  0.000384  0.000346 -0.002197  0.000000 -0.036003  0.000000 -0.017891
                                 0.000000 -0.000551  0.000000 -0.000548  0.011809  0.000000  0.000000  0.003630  0.000000  0.000000
                                 0.001680 -0.001069 -0.005612  0.000000 -0.000737  0.000000  0.004220  0.809420 -0.009450 -0.020075
                                 0.000481  0.000309  0.020067  0.000000  0.009700  0.000000  0.026384  0.000000  0.000392  0.000000
                                 0.010047  0.005347  0.000000  0.000000  0.002050  0.000000  0.000000

   2.2  0.03293     0.664763     0.895763  0.010782 -0.233244 -0.003595  0.000603 -0.008431  0.000000 -0.081494  0.000000 -0.050564
                                 0.000000 -0.000221  0.000000  0.030639  0.058110  0.000000  0.000000  0.032718  0.000000  0.000000
                                 0.004475 -0.037811 -0.056818  0.000000  0.005369  0.000000  0.028679 -1.455534  0.311262  0.687544
                                 0.011565  0.000058  0.061419  0.000000  0.006873  0.000000 -0.005967  0.000000  0.000382  0.000000
                                 0.012476 -0.002563  0.000000  0.000000 -0.002354  0.000000  0.000000
 

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 2 3 1 2 1 1 2   1 2 1 1 3 1 3 2 4 1   2 1 2 3 1 1 2 2 3 1
                                        1 2 1 3 1 2 2 4 3 4   2 1 3 1 3 2 1 1 2 1   1 3 2 2 1 2 1 1 1 4   3 2 3 2 1 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 2   1 3 1 1 2 1 1 2 1 2   1 1 3 2 3 1 2 2 1 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Natural orbital dump at molpro section                    2140.2    (Orbital set 2)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       66.05       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF
 CPU TIMES  *     31200.64      7.86      4.21      7.16   4731.83      7.81      4.23      7.16   4508.68      7.98      4.24
 REAL TIME  *     31397.71 SEC
 DISK USED  *         1.98 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ECASSCF(9)     =      -100.33170802  HARTREE                         

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J. Werner, P.J. Knowles, 1987


 AQCC calculation, internal factor=   1.00000     external factor=   0.27473


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

 Number of optimized states:  1  Roots:   1
 Number of reference states:  1  Roots:   1

 Reference symmetry:                   1   Singlet 
 Number of electrons:                 14
 Maximum number of shells:             7
 Maximum number of spin couplings:   132

 Reference space:     1589 conf     2744 CSFs
 N elec internal:    12177 conf    28350 CSFs
 N-1 el internal:    15865 conf    62496 CSFs
 N-2 el internal:    13952 conf    90858 CSFs

 Number of electrons in valence space:                     14
 Maximum number of open shell orbitals in reference space:  8
 Maximum number of open shell orbitals in internal spaces: 12


 Number of closed-shell orbitals:   2 (   2   0 )
 Number of active  orbitals:        9 (   7   2 )
 Number of external orbitals:     130 (  85  45 )
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 Coulomb and exchange operators available. No transformation done.

 Number of p-space configurations:   1

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy 
   1        -100.33170802

 Number of blocks in overlap matrix:    24   Smallest eigenvalue:  0.37D-02
 Number of N-2 electron functions:     121
 Number of N-1 electron functions:   62496

 Number of internal configurations:                14532
 Number of singly external configurations:       4080720
 Number of doubly external configurations:        531540
 Total number of contracted configurations:      4626792
 Total number of uncontracted configurations:  399889092

 Diagonal Coupling coefficients finished.               Storage: 4923029 words, CPU-Time:     10.06 seconds.
 Energy denominators for pairs finished in 1 passes.    Storage:  910824 words, CPU-time:      0.02 seconds.

  ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000  -100.33170802     0.00000000    -0.25030659  0.78D-02  0.17D-01    20.66
    2     1     1     1.02901645    -0.27195652  -100.60366454    -0.27195652    -0.01662076  0.53D-03  0.11D-02   245.14
    3     1     1     1.04098618    -0.29316611  -100.62487414    -0.02120959    -0.00556482  0.25D-03  0.59D-03   469.44
    4     1     1     1.05265972    -0.30080141  -100.63250943    -0.00763529    -0.00186959  0.74D-04  0.12D-03   693.53
    5     1     1     1.05665898    -0.30374323  -100.63545125    -0.00294183    -0.00073738  0.46D-04  0.56D-04   917.75
    6     1     1     1.05685909    -0.30469549  -100.63640351    -0.00095226    -0.00028339  0.23D-04  0.12D-04  1141.64
    7     1     1     1.05739769    -0.30504387  -100.63675189    -0.00034838    -0.00011753  0.86D-05  0.53D-05  1365.53
    8     1     1     1.05822471    -0.30519170  -100.63689972    -0.00014782    -0.00004624  0.28D-05  0.26D-05  1589.13
    9     1     1     1.05856145    -0.30525372  -100.63696175    -0.00006203    -0.00001999  0.11D-05  0.12D-05  1812.72
   10     1     1     1.05870516    -0.30527984  -100.63698786    -0.00002611    -0.00000920  0.69D-06  0.39D-06  2036.01
   11     1     1     1.05881578    -0.30529067  -100.63699870    -0.00001083    -0.00000433  0.34D-06  0.18D-06  2259.00
   12     1     1     1.05892224    -0.30529570  -100.63700372    -0.00000503    -0.00000189  0.13D-06  0.87D-07  2482.00
   13     1     1     1.05898544    -0.30529811  -100.63700613    -0.00000240    -0.00000088  0.51D-07  0.42D-07  2705.02
   14     1     1     1.05901568    -0.30529926  -100.63700728    -0.00000115    -0.00000044  0.32D-07  0.20D-07  2928.04
   15     1     1     1.05903406    -0.30529979  -100.63700782    -0.00000053    -0.00000022  0.18D-07  0.88D-08  3151.07
   16     1     1     1.05905131    -0.30530006  -100.63700808    -0.00000026    -0.00000011  0.81D-08  0.43D-08  3374.08
   17     1     1     1.05906443    -0.30530019  -100.63700821    -0.00000013    -0.00000005  0.31D-08  0.23D-08  3597.12
   18     1     1     1.05907202    -0.30530026  -100.63700828    -0.00000007    -0.00000003  0.19D-08  0.12D-08  3820.14
   19     1     1     1.05907691    -0.30530029  -100.63700832    -0.00000003    -0.00000001  0.12D-08  0.52D-09  4043.19
   20     1     1     1.05908056    -0.30530031  -100.63700833    -0.00000002    -0.00000001  0.59D-09  0.27D-09  4266.22
   21     1     1     1.05908327    -0.30530032  -100.63700834    -0.00000001     0.00000000  0.23D-09  0.15D-09  4489.26
   22     1     1     1.05908517    -0.30530033  -100.63700835     0.00000000     0.00000000  0.14D-09  0.81D-10  4712.29
   23     1     1     1.05908663    -0.30530033  -100.63700835     0.00000000     0.00000000  0.89D-10  0.37D-10  4935.34
   24     1     1     1.05908758    -0.30530033  -100.63700835     0.00000000     0.00000000  0.48D-10  0.21D-10  5158.39


 =====================================
 Analysis of CPU times by interactions
 =====================================

       I      S      P

 I   0.8%
 S   1.7%  26.0%
 P   1.6%  61.8%   5.1%

 Initialization:   0.3%
 Other:            2.7%

 Total CPU:     5158.4 seconds
 =====================================



 Reference coefficients greater than 0.0500000
 =============================================
 22222200020           0.9464271
 22222/\00/\          -0.1000021
 22222020020          -0.0832467
 22222200002          -0.0832467
 2222/20\0/\          -0.0653039



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

 Coefficient of reference function:   C(0) = 0.97119322 (fixed)   0.97164811 (relaxed)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.00105247   -0.00103834   -0.00133672
 Singles      0.01663778   -0.06049985   -0.06084312
 Pairs        0.04251199   -0.24376195   -0.24312049
 Total        1.06020224   -0.30530014   -0.30530033
 +++++++++++++++++++++++++++++++++++++++++++++++++++

 ACPF density matrix scaling factor=   1.042170


 Reference energy                    -100.33170802
 Nuclear energy                        22.90873016
 Kinetic energy                       100.92846119
 One electron energy                 -182.02054179
 Two electron energy                   58.47480328
 Virial quotient                       -0.99711228
 Correlation energy                    -0.30530033
 !AQCC STATE 1.1 Energy              -100.637008352898
 !AQCC STATE 1.1 Dipole moment          0.00000000     0.00000000     0.96600268
 Dipole moment /Debye                   0.00000000     0.00000000     2.45517309


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       66.05       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI
 CPU TIMES  *     36378.77   5178.13      7.86      4.21      7.16   4731.83      7.81      4.23      7.16   4508.68      7.98
 REAL TIME  *     36605.49 SEC
 DISK USED  *         2.13 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING EAQCC(9)       =      -100.63700835  AU                              

 DO IR1                 =        10.00000000   

 DO IR2                 =         1.00000000   
 SETTING I              =        10.00000000                                  
 SETTING R1(10)         =         2.50000000                                  
 SETTING R2(10)         =         2.10000000                                  
 SETTING THETA(10)      =       180.00000000                                  


 Recomputing integrals since geometry changed

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: Linear
 User-specified symmetry elements: X
 Symmetry elements: X
 Rotational constants:      42.8332405     42.8332405      0.0000000 GHz

 Point group  Cs  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  B       5.00    0.000000000    0.000000000    1.117248810
   2  H       1.00    0.000000000    0.000000000    3.617248810
   3  O       8.00    0.000000000    0.000000000   -0.982751190

 Bond lengths in Bohr (Angstrom)

 1-2  2.500000000  1-3  2.100000000
     (1.322943023)     (1.111272139)

 Bond angles

  2-1-3  179.99999852

 NUCLEAR CHARGE:                   14
 NUMBER OF PRIMITIVE AOS:         189
 NUMBER OF SYMMETRY AOS:          167
 NUMBER OF CONTRACTIONS:          141   (  94A'  +  47A"  )
 NUMBER OF CORE ORBITALS:           2   (   2A'  +   0A"  )
 NUMBER OF VALENCE ORBITALS:        9   (   7A'  +   2A"  )


 NUCLEAR REPULSION ENERGY   22.78674948

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 2 1 2   1 2 1 2 1 2 1 2 1 1   3 2 1 3 2 1 3 2 1 3   2 2 1 4 3 2 1 4 3 1
                                        1 1 1 2 1 2 1 2 1 1   3 2 1 3 2 1 1 1 1 1   1 1 2 1 2 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2
                                        1 3 2 1 3 2 2 1 4 3   2 1 4 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2   1 1 1 2 1 2 1 1 1 1   1 1 1 2 1 2 1 2 1 2
                                        1 1 3 2 1 3 2

 Eigenvalues of metric

         1 0.660E-04 0.169E-03 0.300E-03 0.881E-03 0.970E-03 0.163E-02 0.174E-02 0.255E-02
         2 0.970E-03 0.554E-02 0.965E-02 0.149E-01 0.232E-01 0.351E-01 0.351E-01 0.608E-01
 

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

     61.604 MB (compressed) written to integral file ( 23.1%)

     Node minimum: 61.604 MB, node maximum: 61.604 MB
 

 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   25716661.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   2  SEGMENT LENGTH:   15991891      RECORD LENGTH: 524288

 Memory used in sort:      16.55 MW

 SORT1 READ    33388028. AND WROTE    10097480. INTEGRALS IN     30 RECORDS. CPU TIME:     0.94 SEC, REAL TIME:     1.16 SEC
 SORT2 READ    10097480. AND WROTE    25716661. INTEGRALS IN    235 RECORDS. CPU TIME:     1.27 SEC, REAL TIME:     1.49 SEC

 Node minimum:    25716661.  Node maximum:    25716661. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       57.32       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC
 CPU TIMES  *     36385.90      7.11   5178.13      7.86      4.21      7.16   4731.83      7.81      4.23      7.16   4508.68
 REAL TIME  *     36614.71 SEC
 DISK USED  *         2.13 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:       7+    7-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 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) 



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

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -100.18441000    118.378230   0.000000   0.000000   1.131403    0
    2      0.000D+00      0.489D-03      -100.18468172    118.370022   0.000000   0.000000   1.136773    1
    3      0.179D-02      0.838D-04      -100.18469280    118.331514   0.000000   0.000000   1.127116    2
    4      0.257D-03      0.476D-04      -100.18469501    118.350184   0.000000   0.000000   1.128784    3
    5      0.620D-04      0.111D-04      -100.18469525    118.346016   0.000000   0.000000   1.127275    4
    6      0.249D-04      0.116D-05      -100.18469525    118.346017   0.000000   0.000000   1.127025    5
    7      0.433D-05      0.365D-06      -100.18469525    118.346000   0.000000   0.000000   1.127002    0
 
 Final occupancy:   6   1
 
 !RHF STATE 1.1 Energy               -100.184695252948
 Nuclear energy                        22.78674948
 One-electron energy                 -182.14444487
 Two-electron energy                   59.17300013
 Virial quotient                       -0.99808468
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000     1.12700220
 Dipole moment /Debye                   0.00000000     0.00000000     2.86436625

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


   Orb  Occ    Energy  Couls-En    Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1   2   -20.5529  -55.0736 -0.003211 -0.014437  0.002481  0.002654 -0.001608 -0.000052 -0.001294  0.000000 -0.002643  0.000000
                                 0.008398  0.000000  0.002379  0.000000  0.000109  0.000000  0.000002  0.000000 -0.000326  0.000519
                                 0.000000  0.000000  0.000496  0.000000  0.000000  0.000011  0.000000  0.000000 -0.000204  0.000000
                                 0.000000  0.000000  0.000311  0.000000  0.000000  0.000000 -0.000291  0.000000  0.000000  0.000472
                                -0.002466 -0.001888  0.000749  0.000000  0.000001  0.000000  0.001329  0.000000  0.000804 -0.000130
                                 0.000000  0.000000 -0.000128  0.000000  0.000000  0.997937 -0.006943  0.003524  0.014243 -0.001155
                                 0.000021  0.004978  0.000000  0.003101  0.000000 -0.002439  0.000000  0.006382  0.000000  0.000341
                                 0.000000  0.000006  0.000000  0.001055  0.000277  0.000000  0.000000 -0.000217  0.000000  0.000000
                                -0.000023  0.000000  0.000000  0.002050  0.000000  0.000000  0.000000 -0.000084  0.000000  0.000000
                                 0.000000  0.000054  0.000000  0.000000

   2.1   2    -7.6300  -24.2735  0.993826 -0.020092  0.008628 -0.000827 -0.002374 -0.000794 -0.000029  0.000000  0.003479  0.000000
                                 0.002083  0.000000 -0.003679  0.000000  0.000554  0.000000 -0.000007  0.000000  0.000256  0.000725
                                 0.000000  0.000000 -0.005185  0.000000  0.000000 -0.000060  0.000000  0.000000 -0.000328  0.000000
                                 0.000000  0.000000 -0.000395  0.000000  0.000000  0.000000 -0.000480  0.000000  0.000000  0.000702
                                 0.003854  0.005771 -0.000048  0.000000  0.000009  0.000000 -0.000713  0.000000 -0.001032 -0.000077
                                 0.000000  0.000000 -0.000646  0.000000  0.000000 -0.000986  0.003131 -0.000208  0.012708 -0.000223
                                 0.000014  0.000552  0.000000  0.003684  0.000000  0.001644  0.000000  0.003568  0.000000  0.000032
                                 0.000000  0.000010  0.000000 -0.000384  0.000881  0.000000  0.000000  0.001548  0.000000  0.000000
                                 0.000000  0.000000  0.000000 -0.000157  0.000000  0.000000  0.000000  0.000984  0.000000  0.000000
                                 0.000000 -0.000060  0.000000  0.000000

   3.1   2    -1.3675  -11.1840 -0.052612  0.285327  0.011129 -0.071612 -0.013103 -0.002553 -0.010267  0.000000 -0.364334  0.000000
                                 0.070781  0.000000  0.128043  0.000000 -0.003015  0.000000 -0.000369  0.000000 -0.001018  0.031099
                                 0.000000  0.000000  0.025458  0.000000  0.000000  0.000642  0.000000  0.000000 -0.006260  0.000000
                                 0.000000  0.000000 -0.012079  0.000000  0.000000  0.000000 -0.008950  0.000000  0.000000  0.005387
                                 0.011492 -0.019259  0.004359  0.000000 -0.000470  0.000000 -0.001340  0.000000  0.012792 -0.000199
                                 0.000000  0.000000 -0.001819  0.000000  0.000000 -0.019282  0.825066  0.003558 -0.116791 -0.005519
                                -0.001299  0.002535  0.000000  0.202667  0.000000 -0.010031  0.000000 -0.053874  0.000000  0.000312
                                 0.000000  0.000144  0.000000 -0.006088  0.006586  0.000000  0.000000  0.018558  0.000000  0.000000
                                 0.000333  0.000000  0.000000  0.001463  0.000000  0.000000  0.000000  0.005296  0.000000  0.000000
                                 0.000000  0.002312  0.000000  0.000000

   4.1   2    -0.6512   -8.7548 -0.010151  0.624359 -0.008936 -0.045304 -0.001113 -0.000296  0.009535  0.000000 -0.214830  0.000000
                                -0.036177  0.000000  0.021443  0.000000 -0.001871  0.000000 -0.000180  0.000000  0.001630  0.032083
                                 0.000000  0.000000  0.045125  0.000000  0.000000  0.000516  0.000000  0.000000 -0.001284  0.000000
                                 0.000000  0.000000 -0.013178  0.000000  0.000000  0.000000 -0.013729  0.000000  0.000000  0.250719
                                 0.000344 -0.025346 -0.002951  0.000000 -0.004290  0.000000 -0.019937  0.000000 -0.003832  0.001358
                                 0.000000  0.000000  0.001437  0.000000  0.000000 -0.010837 -0.364928  0.005443 -0.303734 -0.003322
                                -0.000674 -0.172259  0.000000  0.767056  0.000000 -0.030628  0.000000 -0.114098  0.000000  0.000461
                                 0.000000  0.000314  0.000000 -0.012827  0.008054  0.000000  0.000000  0.016360  0.000000  0.000000
                                 0.000344  0.000000  0.000000 -0.003383  0.000000  0.000000  0.000000  0.004271  0.000000  0.000000
                                 0.000000  0.002558  0.000000  0.000000

   5.1   2    -0.5991   -6.2330 -0.005182 -0.323094  0.019710  0.023521 -0.002311 -0.001367 -0.014584  0.000000 -0.603159  0.000000
                                 0.049130  0.000000  0.208238  0.000000 -0.001662  0.000000 -0.000451  0.000000 -0.004538 -0.009677
                                 0.000000  0.000000 -0.020245  0.000000  0.000000  0.000047  0.000000  0.000000 -0.002475  0.000000
                                 0.000000  0.000000 -0.013751  0.000000  0.000000  0.000000 -0.010432  0.000000  0.000000 -0.678540
                                 0.109220  0.064532  0.006847  0.000000  0.008891  0.000000  0.013244  0.000000  0.031646 -0.001588
                                 0.000000  0.000000 -0.003995  0.000000  0.000000 -0.005089 -0.077255  0.002613 -0.093461 -0.001737
                                -0.000311  0.030015  0.000000  0.384755  0.000000 -0.007528  0.000000 -0.036695  0.000000  0.000350
                                 0.000000  0.000158  0.000000  0.019643  0.005564  0.000000  0.000000  0.013939  0.000000  0.000000
                                 0.000215  0.000000  0.000000 -0.000205  0.000000  0.000000  0.000000  0.004135  0.000000  0.000000
                                 0.000000 -0.000078  0.000000  0.000000

   6.1   2    -0.5493   -8.7262  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.480903  0.000000 -0.071059
                                 0.000000 -0.126755  0.000000  0.000411  0.000000  0.000343  0.000000 -0.002483  0.000000  0.000000
                                 0.000000 -0.037610  0.000000  0.000000 -0.014783  0.000000  0.000000 -0.000567  0.000000  0.000000
                                 0.002198  0.013145  0.000000  0.000000  0.000000  0.003595  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.001401  0.000000 -0.002292  0.000000 -0.007672  0.000000  0.000000
                                 0.000000 -0.000274  0.000000  0.000000  0.005005  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.791473  0.000000  0.005224  0.000000  0.005086  0.000000  0.000789  0.000000
                                 0.000328  0.000000  0.024670  0.000000  0.000000  0.000000  0.010247  0.000000  0.000000  0.027531
                                 0.000000  0.000000  0.000398  0.000000  0.000000  0.011958  0.005584  0.000000  0.000000  0.000000
                                 0.001949  0.000000  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2   2    -0.5493   -8.7262  0.480903 -0.071059 -0.126755  0.000411  0.000343 -0.002483  0.000000 -0.037610  0.000000 -0.014783
                                 0.000000 -0.000567  0.000000  0.002198  0.013145  0.000000  0.000000  0.003595  0.000000  0.000000
                                 0.001401 -0.002292 -0.007672  0.000000 -0.000274  0.000000  0.005005  0.791473  0.005224  0.005086
                                 0.000789  0.000328  0.024670  0.000000  0.010247  0.000000  0.027531  0.000000  0.000398  0.000000
                                 0.011958  0.005584  0.000000  0.000000  0.001949  0.000000  0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       57.33       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT
 CPU TIMES  *     36390.12      4.22      7.11   5178.13      7.86      4.21      7.16   4731.83      7.81      4.23      7.16
 REAL TIME  *     36619.58 SEC
 DISK USED  *         2.13 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ESCF(10)       =      -100.18469525  AU                              

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals:  2 (  2  0 )
 Number of active  orbitals:       9 (  7  2 )
 Number of external orbitals:    130 ( 85 45 )

 State symmetry 1

 Number of electrons:    10    Spin symmetry=Singlet   Space symmetry=1
 Number of states:        1
 Number of CSFs:       2744   (8036 determinants, 15876 intermediate states)

 Iteration controls:
             1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
 DIAGCI      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 WERNER      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 INTERNAL    F  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 2 3 1 2 1 1 2   1 2 1 1 3 1 3 2 4 1   2 1 2 3 1 1 2 2 3 1
                                        1 2 1 3 1 2 2 4 3 4   2 1 3 1 3 2 1 1 2 1   1 3 2 2 1 2 1 1 1 4   3 2 3 2 1 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 2   1 3 1 1 2 1 1 2 1 2   1 1 3 2 3 1 2 2 1 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Wavefunction dump at record             2140.2

 Convergence thresholds  0.10E-01 (gradient)  0.10E-05 (energy)  0.10E-02 (step length)

 Number of orbital rotations:     869     (  14 Core/Active  170 Core/Virtual   0 Active/Active  685 Active/Virtual)
 Total number of variables:      8905


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   49   23    0    -100.32601689    -100.32629536   -0.00027847    0.03916135 0.00003172 0.00011313  0.17D-01      2.24
   2   46   18    0    -100.32629581    -100.32629586   -0.00000005    0.00013449 0.00000001 0.00004270  0.13D-02      4.38
   3   21   15    0    -100.32629586    -100.32629586    0.00000000    0.00000614 0.00000150 0.00000971  0.14D-03      6.33

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.75D-06

 
 First order charge density matrix for state 1.1 saved on record  2140.2 (density set 1)

 Results for state 1.1
 =====================

 !MCSCF STATE 1.1 Energy             -100.326295864251
 Nuclear energy                        22.78674948
 Kinetic energy                       100.62781058
 One electron energy                 -182.00968633
 Two electron energy                   58.89664099
 Virial ratio                           1.99700366

 !MCSCF STATE 1.1 Dipole moment         0.00000000     0.00000000     0.97746746
 Dipole moment /Debye                   0.00000000     0.00000000     2.48431174


 NATURAL ORBITALS                                        
 ================                                        

   Orb     Occ        Energy       Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1  2.00000   -19.189508    -0.063736 -0.158013  0.007393  0.013468 -0.001582 -0.000230 -0.005510  0.000000 -0.112921  0.000000
                                 0.021403  0.000000  0.045643  0.000000 -0.000072  0.000000 -0.000076  0.000000 -0.001560 -0.005534
                                 0.000000  0.000000 -0.008851  0.000000  0.000000 -0.000039  0.000000  0.000000 -0.000484  0.000000
                                 0.000000  0.000000 -0.001437  0.000000  0.000000  0.000000 -0.001141  0.000000  0.000000 -0.184091
                                 0.022795  0.015433  0.002511  0.000000  0.002497  0.000000  0.006259  0.000000  0.008260 -0.000615
                                 0.000000  0.000000 -0.001069  0.000000  0.000000  0.962768 -0.004528  0.003896  0.024582 -0.001019
                                -0.000044  0.028973  0.000000  0.010070  0.000000 -0.000970  0.000000  0.010227  0.000000  0.000328
                                 0.000000  0.000007  0.000000  0.007105  0.000534  0.000000  0.000000  0.000870  0.000000  0.000000
                                -0.000012  0.000000  0.000000  0.002265  0.000000  0.000000  0.000000  0.000282  0.000000  0.000000
                                 0.000000 -0.000270  0.000000  0.000000

   2.1  2.00000    -7.456072     0.982433 -0.106465  0.012155  0.005387 -0.002343 -0.000931 -0.002596  0.000000 -0.064009  0.000000
                                 0.010564  0.000000  0.022786  0.000000  0.000390  0.000000 -0.000054  0.000000 -0.000488 -0.002721
                                 0.000000  0.000000 -0.010980  0.000000  0.000000 -0.000073  0.000000  0.000000 -0.000545  0.000000
                                 0.000000  0.000000 -0.001489  0.000000  0.000000  0.000000 -0.000990  0.000000  0.000000 -0.110493
                                 0.019053  0.016228  0.001024  0.000000  0.001517  0.000000  0.002333  0.000000  0.003507 -0.000389
                                 0.000000  0.000000 -0.001263  0.000000  0.000000  0.021416  0.002713  0.000015  0.019406 -0.000250
                                 0.000023  0.015030  0.000000  0.007548  0.000000  0.002176  0.000000  0.005905  0.000000  0.000050
                                 0.000000  0.000011  0.000000  0.003231  0.001054  0.000000  0.000000  0.002061  0.000000  0.000000
                                 0.000005  0.000000  0.000000 -0.000080  0.000000  0.000000  0.000000  0.001214  0.000000  0.000000
                                 0.000000 -0.000302  0.000000  0.000000

   3.1  1.99970    -2.127983     0.137177  0.542033 -0.018397 -0.040724 -0.000461  0.000680  0.015304  0.000000  0.398422  0.000000
                                -0.046458  0.000000 -0.157156  0.000000  0.000573  0.000000  0.000282  0.000000  0.004456  0.023166
                                 0.000000  0.000000  0.035897  0.000000  0.000000  0.000204  0.000000  0.000000  0.000892  0.000000
                                 0.000000  0.000000  0.006137  0.000000  0.000000  0.000000  0.002779  0.000000  0.000000  0.685179
                                -0.093663 -0.065268 -0.006308  0.000000 -0.009301  0.000000 -0.018310  0.000000 -0.027197  0.001808
                                 0.000000  0.000000  0.003505  0.000000  0.000000  0.260437 -0.010543  0.001050 -0.042651 -0.000639
                                -0.000126 -0.090921  0.000000 -0.008033  0.000000 -0.006561  0.000000 -0.015578  0.000000 -0.000007
                                 0.000000  0.000004  0.000000 -0.022268 -0.000828  0.000000  0.000000 -0.003603  0.000000  0.000000
                                -0.000025  0.000000  0.000000 -0.000315  0.000000  0.000000  0.000000 -0.001321  0.000000  0.000000
                                 0.000000  0.001322  0.000000  0.000000

   4.1  1.98824    -1.341410    -0.044547  0.168079  0.011320 -0.070503 -0.010833 -0.002241 -0.011294  0.000000 -0.314274  0.000000
                                 0.071852  0.000000  0.121743  0.000000 -0.002479  0.000000 -0.000322  0.000000 -0.000940  0.022800
                                 0.000000  0.000000  0.015288  0.000000  0.000000  0.000508  0.000000  0.000000 -0.004724  0.000000
                                 0.000000  0.000000 -0.008401  0.000000  0.000000  0.000000 -0.005125  0.000000  0.000000 -0.049950
                                 0.011340 -0.012025  0.004292  0.000000  0.000560  0.000000  0.002806  0.000000  0.011997 -0.000506
                                 0.000000  0.000000 -0.002035  0.000000  0.000000 -0.021235  0.870576  0.010017 -0.056719 -0.006293
                                -0.001379  0.044794  0.000000  0.043267  0.000000 -0.004841  0.000000 -0.040834  0.000000  0.000225
                                 0.000000  0.000071  0.000000 -0.003855  0.004492  0.000000  0.000000  0.013875  0.000000  0.000000
                                 0.000245  0.000000  0.000000  0.000547  0.000000  0.000000  0.000000  0.004273  0.000000  0.000000
                                 0.000000  0.001418  0.000000  0.000000

   5.1  1.98150    -0.672644    -0.026875  0.456078  0.005869 -0.029860 -0.005927 -0.001484  0.000507  0.000000 -0.511546  0.000000
                                 0.016870  0.000000  0.130214  0.000000 -0.002896  0.000000 -0.000409  0.000000 -0.001019  0.027405
                                 0.000000  0.000000  0.031062  0.000000  0.000000  0.000575  0.000000  0.000000 -0.005372  0.000000
                                 0.000000  0.000000 -0.018165  0.000000  0.000000  0.000000 -0.017402  0.000000  0.000000 -0.069935
                                 0.045370 -0.001892  0.000901  0.000000 -0.000103  0.000000 -0.010210  0.000000  0.014988  0.000489
                                 0.000000  0.000000 -0.001443  0.000000  0.000000 -0.018281 -0.187071  0.004638 -0.314901 -0.003801
                                -0.000828 -0.158140  0.000000  0.890781  0.000000 -0.042908  0.000000 -0.121920  0.000000  0.000430
                                 0.000000  0.000355  0.000000 -0.003300  0.009931  0.000000  0.000000  0.023456  0.000000  0.000000
                                 0.000435  0.000000  0.000000 -0.001035  0.000000  0.000000  0.000000  0.006272  0.000000  0.000000
                                 0.000000  0.002809  0.000000  0.000000

   6.1  1.96753    -0.551297     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.502242  0.000000 -0.066731
                                 0.000000 -0.125493  0.000000  0.000389  0.000000  0.000345  0.000000 -0.002174  0.000000  0.000000
                                 0.000000 -0.036293  0.000000  0.000000 -0.018567  0.000000  0.000000 -0.000552  0.000000  0.000000
                                -0.000657  0.011803  0.000000  0.000000  0.000000  0.004003  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.001488  0.000000 -0.000903  0.000000 -0.005230  0.000000  0.000000
                                 0.000000 -0.000484  0.000000  0.000000  0.004057  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.809514  0.000000 -0.009481  0.000000 -0.021022  0.000000  0.000480  0.000000
                                 0.000309  0.000000  0.019711  0.000000  0.000000  0.000000  0.009723  0.000000  0.000000  0.026341
                                 0.000000  0.000000  0.000392  0.000000  0.000000  0.009970  0.005341  0.000000  0.000000  0.000000
                                 0.002042  0.000000  0.000000  0.000000

   7.1  0.03290     0.664917     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.898476  0.000000 -0.004507
                                 0.000000 -0.238626  0.000000 -0.003578  0.000000  0.000596  0.000000 -0.008226  0.000000  0.000000
                                 0.000000 -0.082010  0.000000  0.000000 -0.052007  0.000000  0.000000 -0.000225  0.000000  0.000000
                                 0.029640  0.054039  0.000000  0.000000  0.000000  0.031860  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.004337  0.000000 -0.031216  0.000000 -0.050597  0.000000  0.000000
                                 0.000000  0.004837  0.000000  0.000000  0.026010  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000 -1.456971  0.000000  0.314347  0.000000  0.693650  0.000000  0.011631  0.000000
                                 0.000057  0.000000  0.061231  0.000000  0.000000  0.000000  0.006779  0.000000  0.000000 -0.003889
                                 0.000000  0.000000  0.000385  0.000000  0.000000  0.014952 -0.002463  0.000000  0.000000  0.000000
                                -0.001736  0.000000  0.000000  0.000000

   8.1  0.01780     1.323872     0.233689  1.833529  0.002770  0.713325  0.072560  0.013882  0.266458  0.000000 -1.257921  0.000000
                                -0.260334  0.000000 -0.077535  0.000000  0.015106  0.000000 -0.000319  0.000000  0.049810  0.068690
                                 0.000000  0.000000  0.309675  0.000000  0.000000 -0.000249  0.000000  0.000000  0.072338  0.000000
                                 0.000000  0.000000 -0.001385  0.000000  0.000000  0.000000 -0.091950  0.000000  0.000000 -0.165946
                                -0.002512 -0.079759 -0.154481  0.000000  0.005114  0.000000  0.019812  0.000000  0.059704 -0.008026
                                 0.000000  0.000000  0.006635  0.000000  0.000000 -0.024637 -0.228554  0.030078 -1.563417 -0.008193
                                -0.001674 -1.257851  0.000000 -1.745133  0.000000  0.403380  0.000000  0.619157  0.000000  0.015152
                                 0.000000  0.000377  0.000000 -0.109471  0.020234  0.000000  0.000000 -0.022005  0.000000  0.000000
                                 0.001184  0.000000  0.000000  0.002596  0.000000  0.000000  0.000000 -0.003416  0.000000  0.000000
                                 0.000000  0.000618  0.000000  0.000000

   9.1  0.01188     1.232954    -0.134495 -0.298650  0.079730 -0.040594 -0.069417 -0.005080 -0.059285  0.000000 -0.484826  0.000000
                                 0.306132  0.000000  0.217652  0.000000  0.002640  0.000000 -0.000439  0.000000 -0.010202  0.026429
                                 0.000000  0.000000  0.075950  0.000000  0.000000 -0.000104  0.000000  0.000000  0.009015  0.000000
                                 0.000000  0.000000  0.003837  0.000000  0.000000  0.000000 -0.022287  0.000000  0.000000 -0.067281
                                -0.052194 -0.057031  0.029889  0.000000  0.001528  0.000000  0.040403  0.000000  0.029559 -0.002867
                                 0.000000  0.000000 -0.001863  0.000000  0.000000 -0.042618 -1.404799 -0.530142  1.800766  0.033507
                                -0.004654  0.398938  0.000000  0.115151  0.000000 -0.102408  0.000000  0.044385  0.000000 -0.002907
                                 0.000000 -0.000069  0.000000  0.044808 -0.013553  0.000000  0.000000  0.029901  0.000000  0.000000
                                -0.000222  0.000000  0.000000  0.099460  0.000000  0.000000  0.000000 -0.005352  0.000000  0.000000
                                 0.000000  0.009269  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2  1.96753    -0.551297     0.502242 -0.066731 -0.125493  0.000389  0.000345 -0.002174  0.000000 -0.036293  0.000000 -0.018567
                                 0.000000 -0.000552  0.000000 -0.000657  0.011803  0.000000  0.000000  0.004003  0.000000  0.000000
                                 0.001488 -0.000903 -0.005230  0.000000 -0.000484  0.000000  0.004057  0.809514 -0.009481 -0.021022
                                 0.000480  0.000309  0.019711  0.000000  0.009723  0.000000  0.026341  0.000000  0.000392  0.000000
                                 0.009970  0.005341  0.000000  0.000000  0.002042  0.000000  0.000000

   2.2  0.03290     0.664917     0.898476 -0.004507 -0.238626 -0.003578  0.000596 -0.008226  0.000000 -0.082010  0.000000 -0.052007
                                 0.000000 -0.000225  0.000000  0.029640  0.054039  0.000000  0.000000  0.031860  0.000000  0.000000
                                 0.004337 -0.031216 -0.050597  0.000000  0.004837  0.000000  0.026010 -1.456971  0.314347  0.693650
                                 0.011631  0.000057  0.061231  0.000000  0.006779  0.000000 -0.003889  0.000000  0.000385  0.000000
                                 0.014952 -0.002463  0.000000  0.000000 -0.001736  0.000000  0.000000
 

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 2 3 1 2 1 1 2   1 2 1 1 3 1 3 2 4 1   2 1 2 3 1 1 2 2 3 1
                                        2 1 1 1 3 2 2 4 3 4   2 1 3 1 3 2 1 1 2 1   1 3 2 2 1 2 1 1 1 4   3 2 3 2 1 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1

 Natural orbital dump at molpro section                    2140.2    (Orbital set 2)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       65.80       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF
 CPU TIMES  *     36397.97      7.85      4.22      7.11   5178.13      7.86      4.21      7.16   4731.83      7.81      4.23
 REAL TIME  *     36629.21 SEC
 DISK USED  *         2.13 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ECASSCF(10)    =      -100.32629586  HARTREE                         

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J. Werner, P.J. Knowles, 1987


 AQCC calculation, internal factor=   1.00000     external factor=   0.27473


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

 Number of optimized states:  1  Roots:   1
 Number of reference states:  1  Roots:   1

 Reference symmetry:                   1   Singlet 
 Number of electrons:                 14
 Maximum number of shells:             7
 Maximum number of spin couplings:   132

 Reference space:     1589 conf     2744 CSFs
 N elec internal:    12177 conf    28350 CSFs
 N-1 el internal:    15865 conf    62496 CSFs
 N-2 el internal:    13952 conf    90858 CSFs

 Number of electrons in valence space:                     14
 Maximum number of open shell orbitals in reference space:  8
 Maximum number of open shell orbitals in internal spaces: 12


 Number of closed-shell orbitals:   2 (   2   0 )
 Number of active  orbitals:        9 (   7   2 )
 Number of external orbitals:     130 (  85  45 )
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 Coulomb and exchange operators available. No transformation done.

 Number of p-space configurations:   1

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy 
   1        -100.32629586

 Number of blocks in overlap matrix:    24   Smallest eigenvalue:  0.37D-02
 Number of N-2 electron functions:     121
 Number of N-1 electron functions:   62496

 Number of internal configurations:                14532
 Number of singly external configurations:       4080720
 Number of doubly external configurations:        531540
 Total number of contracted configurations:      4626792
 Total number of uncontracted configurations:  399889092

 Diagonal Coupling coefficients finished.               Storage: 4923029 words, CPU-Time:     10.05 seconds.
 Energy denominators for pairs finished in 1 passes.    Storage:  910824 words, CPU-time:      0.02 seconds.

  ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000  -100.32629586     0.00000000    -0.24947844  0.78D-02  0.17D-01    20.67
    2     1     1     1.02866821    -0.27072801  -100.59702388    -0.27072801    -0.01682593  0.53D-03  0.11D-02   245.44
    3     1     1     1.04073730    -0.29222100  -100.61851687    -0.02149299    -0.00586856  0.25D-03  0.62D-03   469.70
    4     1     1     1.05285901    -0.30036315  -100.62665901    -0.00814214    -0.00210594  0.79D-04  0.13D-03   693.74
    5     1     1     1.05735196    -0.30372215  -100.63001802    -0.00335901    -0.00087849  0.51D-04  0.68D-04   917.93
    6     1     1     1.05765132    -0.30487404  -100.63116990    -0.00115188    -0.00035345  0.28D-04  0.15D-04  1141.82
    7     1     1     1.05832783    -0.30531368  -100.63160954    -0.00043964    -0.00015597  0.11D-04  0.69D-05  1365.72
    8     1     1     1.05935275    -0.30551098  -100.63180685    -0.00019731    -0.00006520  0.39D-05  0.37D-05  1589.30
    9     1     1     1.05980424    -0.30559939  -100.63189525    -0.00008840    -0.00002987  0.16D-05  0.17D-05  1812.91
   10     1     1     1.06001000    -0.30563888  -100.63193475    -0.00003950    -0.00001452  0.11D-05  0.61D-06  2036.50
   11     1     1     1.06016310    -0.30565608  -100.63195194    -0.00001719    -0.00000719  0.54D-06  0.30D-06  2259.50
   12     1     1     1.06031348    -0.30566449  -100.63196036    -0.00000842    -0.00000340  0.25D-06  0.15D-06  2482.82
   13     1     1     1.06040598    -0.30566877  -100.63196463    -0.00000427    -0.00000165  0.90D-07  0.79D-07  2705.81
   14     1     1     1.06045252    -0.30567091  -100.63196677    -0.00000214    -0.00000087  0.59D-07  0.40D-07  2928.80
   15     1     1     1.06048125    -0.30567194  -100.63196780    -0.00000103    -0.00000046  0.35D-07  0.18D-07  3151.79
   16     1     1     1.06050820    -0.30567247  -100.63196833    -0.00000053    -0.00000023  0.17D-07  0.90D-08  3374.82
   17     1     1     1.06052892    -0.30567275  -100.63196861    -0.00000028    -0.00000011  0.65D-08  0.52D-08  3597.81
   18     1     1     1.06054129    -0.30567290  -100.63196876    -0.00000015    -0.00000006  0.42D-08  0.30D-08  3820.84
   19     1     1     1.06054943    -0.30567298  -100.63196884    -0.00000008    -0.00000003  0.27D-08  0.13D-08  4043.84
   20     1     1     1.06055563    -0.30567302  -100.63196888    -0.00000004    -0.00000002  0.14D-08  0.69D-09  4266.84
   21     1     1     1.06056028    -0.30567304  -100.63196891    -0.00000002    -0.00000001  0.57D-09  0.42D-09  4489.86
   22     1     1     1.06056364    -0.30567306  -100.63196892    -0.00000001    -0.00000001  0.37D-09  0.23D-09  4712.88
   23     1     1     1.06056624    -0.30567306  -100.63196893    -0.00000001     0.00000000  0.24D-09  0.11D-09  4935.92
   24     1     1     1.06056794    -0.30567307  -100.63196893     0.00000000     0.00000000  0.13D-09  0.63D-10  5158.96
   25     1     1     1.06056914    -0.30567307  -100.63196893     0.00000000     0.00000000  0.58D-10  0.38D-10  5382.02


 =====================================
 Analysis of CPU times by interactions
 =====================================

       I      S      P

 I   0.8%
 S   1.7%  26.0%
 P   1.6%  61.8%   5.1%

 Initialization:   0.2%
 Other:            2.7%

 Total CPU:     5382.0 seconds
 =====================================



 Reference coefficients greater than 0.0500000
 =============================================
 22222200020           0.9457644
 22222/\00/\          -0.0998492
 22222020020          -0.0831414
 22222200002          -0.0831414
 2222/20\0/\          -0.0653402



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

 Coefficient of reference function:   C(0) = 0.97050157 (fixed)   0.97096539 (relaxed)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.00107941   -0.00104575   -0.00135200
 Singles      0.01691438   -0.06050867   -0.06085020
 Pairs        0.04372014   -0.24411837   -0.24347087
 Total        1.06171393   -0.30567279   -0.30567307
 +++++++++++++++++++++++++++++++++++++++++++++++++++

 ACPF density matrix scaling factor=   1.043210


 Reference energy                    -100.32629586
 Nuclear energy                        22.78674948
 Kinetic energy                       100.88409718
 One electron energy                 -181.77731321
 Two electron energy                   58.35859480
 Virial quotient                       -0.99750081
 Correlation energy                    -0.30567307
 !AQCC STATE 1.1 Energy              -100.631968932136
 !AQCC STATE 1.1 Dipole moment          0.00000000     0.00000000     0.96515847
 Dipole moment /Debye                   0.00000000     0.00000000     2.45302747


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       65.80       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI
 CPU TIMES  *     41799.74   5401.75      7.85      4.22      7.11   5178.13      7.86      4.21      7.16   4731.83      7.81
 REAL TIME  *     42061.10 SEC
 DISK USED  *         2.20 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING EAQCC(10)      =      -100.63196893  AU                              

 DO IR1                 =        11.00000000   

 DO IR2                 =         1.00000000   
 SETTING I              =        11.00000000                                  
 SETTING R1(11)         =         2.65000000                                  
 SETTING R2(11)         =         2.10000000                                  
 SETTING THETA(11)      =       180.00000000                                  


 Recomputing integrals since geometry changed

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: Linear
 User-specified symmetry elements: X
 Symmetry elements: X
 Rotational constants:      41.7283374     41.7283374      0.0000000 GHz

 Point group  Cs  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  B       5.00    0.000000000    0.000000000    1.111813674
   2  H       1.00    0.000000000    0.000000000    3.761813674
   3  O       8.00    0.000000000    0.000000000   -0.988186326

 Bond lengths in Bohr (Angstrom)

 1-2  2.650000000  1-3  2.100000000
     (1.402319604)     (1.111272139)

 Bond angles

  2-1-3  180.00000000

 NUCLEAR CHARGE:                   14
 NUMBER OF PRIMITIVE AOS:         189
 NUMBER OF SYMMETRY AOS:          167
 NUMBER OF CONTRACTIONS:          141   (  94A'  +  47A"  )
 NUMBER OF CORE ORBITALS:           2   (   2A'  +   0A"  )
 NUMBER OF VALENCE ORBITALS:        9   (   7A'  +   2A"  )


 NUCLEAR REPULSION ENERGY   22.61862203

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 2 1 2   1 2 1 2 1 2 1 2 1 1   3 2 1 3 2 1 3 2 1 3   2 2 1 4 3 2 1 4 3 1
                                        1 1 1 2 1 2 1 2 1 1   3 2 1 3 2 1 1 1 1 1   1 1 2 1 2 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2
                                        1 3 2 1 3 2 2 1 4 3   2 1 4 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2   1 1 1 2 1 2 1 1 1 1   1 1 1 2 1 2 1 2 1 2
                                        1 1 3 2 1 3 2

 Eigenvalues of metric

         1 0.684E-04 0.179E-03 0.365E-03 0.947E-03 0.995E-03 0.177E-02 0.193E-02 0.289E-02
         2 0.995E-03 0.642E-02 0.976E-02 0.152E-01 0.242E-01 0.365E-01 0.386E-01 0.643E-01
 

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

     61.342 MB (compressed) written to integral file ( 22.9%)

     Node minimum: 61.342 MB, node maximum: 61.342 MB
 

 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   25716661.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   2  SEGMENT LENGTH:   15991891      RECORD LENGTH: 524288

 Memory used in sort:      16.55 MW

 SORT1 READ    33388028. AND WROTE    10069744. INTEGRALS IN     30 RECORDS. CPU TIME:     0.95 SEC, REAL TIME:     1.16 SEC
 SORT2 READ    10069744. AND WROTE    25716661. INTEGRALS IN    234 RECORDS. CPU TIME:     1.27 SEC, REAL TIME:     1.49 SEC

 Node minimum:    25716661.  Node maximum:    25716661. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       56.94       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC
 CPU TIMES  *     41806.87      7.11   5401.75      7.85      4.22      7.11   5178.13      7.86      4.21      7.16   4731.83
 REAL TIME  *     42068.77 SEC
 DISK USED  *         2.20 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:       7+    7-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 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) 



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

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -100.17356602    118.054172   0.000000   0.000000   1.128953    0
    2      0.000D+00      0.669D-03      -100.17410130    118.043978   0.000000   0.000000   1.136553    1
    3      0.242D-02      0.118D-03      -100.17412395    117.989353   0.000000   0.000000   1.122998    2
    4      0.363D-03      0.669D-04      -100.17412839    118.015267   0.000000   0.000000   1.125199    3
    5      0.867D-04      0.154D-04      -100.17412886    118.009422   0.000000   0.000000   1.122977    4
    6      0.363D-04      0.167D-05      -100.17412887    118.009406   0.000000   0.000000   1.122599    5
    7      0.671D-05      0.520D-06      -100.17412887    118.009380   0.000000   0.000000   1.122564    0
 
 Final occupancy:   6   1
 
 !RHF STATE 1.1 Energy               -100.174128874788
 Nuclear energy                        22.61862203
 One-electron energy                 -181.79744111
 Two-electron energy                   59.00469021
 Virial quotient                       -0.99862040
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000     1.12256412
 Dipole moment /Debye                   0.00000000     0.00000000     2.85308651

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


   Orb  Occ    Energy  Couls-En    Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1   2   -20.5542  -55.0680 -0.003319 -0.014956  0.002568  0.001966 -0.001644 -0.000064 -0.001259  0.000000 -0.002611  0.000000
                                 0.007894  0.000000  0.002338  0.000000  0.000109  0.000000  0.000002  0.000000 -0.000329  0.000435
                                 0.000000  0.000000  0.000231  0.000000  0.000000  0.000012  0.000000  0.000000 -0.000245  0.000000
                                 0.000000  0.000000  0.000262  0.000000  0.000000  0.000000 -0.000362  0.000000  0.000000  0.000468
                                -0.001696 -0.001473  0.000713  0.000000 -0.000029  0.000000  0.001122  0.000000  0.000752 -0.000117
                                 0.000000  0.000000 -0.000193  0.000000  0.000000  0.997940 -0.006933  0.003503  0.014284 -0.001151
                                 0.000020  0.005317  0.000000  0.003087  0.000000 -0.002396  0.000000  0.006362  0.000000  0.000345
                                 0.000000  0.000006  0.000000  0.001127  0.000276  0.000000  0.000000 -0.000185  0.000000  0.000000
                                -0.000023  0.000000  0.000000  0.002004  0.000000  0.000000  0.000000 -0.000080  0.000000  0.000000
                                 0.000000  0.000056  0.000000  0.000000

   2.1   2    -7.6373  -24.2582  0.993552 -0.021774  0.008280  0.002874 -0.002478 -0.000828  0.000775  0.000000  0.004177  0.000000
                                 0.001381  0.000000 -0.005128  0.000000  0.000609  0.000000 -0.000008  0.000000  0.000401  0.000523
                                 0.000000  0.000000 -0.004478  0.000000  0.000000 -0.000057  0.000000  0.000000  0.000107  0.000000
                                 0.000000  0.000000 -0.000468  0.000000  0.000000  0.000000 -0.000616  0.000000  0.000000  0.000452
                                 0.003651  0.005701 -0.000459  0.000000  0.000023  0.000000 -0.001127  0.000000 -0.001477 -0.000080
                                 0.000000  0.000000 -0.000310  0.000000  0.000000 -0.001019  0.002978 -0.000207  0.012160 -0.000234
                                 0.000010 -0.001823  0.000000  0.003614  0.000000  0.001782  0.000000  0.004087  0.000000  0.000037
                                 0.000000  0.000010  0.000000 -0.000489  0.000874  0.000000  0.000000  0.001694  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.000146  0.000000  0.000000  0.000000  0.000993  0.000000  0.000000
                                 0.000000  0.000012  0.000000  0.000000

   3.1   2    -1.3691  -11.1779 -0.052865  0.284726  0.011908 -0.078535 -0.013250 -0.002578 -0.010091  0.000000 -0.365738  0.000000
                                 0.072989  0.000000  0.129876  0.000000 -0.003011  0.000000 -0.000368  0.000000 -0.001096  0.031098
                                 0.000000  0.000000  0.025209  0.000000  0.000000  0.000641  0.000000  0.000000 -0.006304  0.000000
                                 0.000000  0.000000 -0.011912  0.000000  0.000000  0.000000 -0.008691  0.000000  0.000000  0.004607
                                 0.011010 -0.015741  0.004163  0.000000 -0.000566  0.000000 -0.002090  0.000000  0.011341 -0.000126
                                 0.000000  0.000000 -0.001665  0.000000  0.000000 -0.019190  0.825198  0.003488 -0.115474 -0.005482
                                -0.001291  0.006132  0.000000  0.202962  0.000000 -0.009910  0.000000 -0.053792  0.000000  0.000312
                                 0.000000  0.000144  0.000000 -0.005328  0.006610  0.000000  0.000000  0.018543  0.000000  0.000000
                                 0.000333  0.000000  0.000000  0.001276  0.000000  0.000000  0.000000  0.005305  0.000000  0.000000
                                 0.000000  0.002242  0.000000  0.000000

   4.1   2    -0.6506   -8.9959 -0.010070  0.587378 -0.006300 -0.046081 -0.001203 -0.000412  0.005765  0.000000 -0.280945  0.000000
                                -0.017790  0.000000  0.049332  0.000000 -0.001978  0.000000 -0.000225  0.000000  0.000785  0.030587
                                 0.000000  0.000000  0.043161  0.000000  0.000000  0.000508  0.000000  0.000000 -0.001986  0.000000
                                 0.000000  0.000000 -0.013582  0.000000  0.000000  0.000000 -0.013347  0.000000  0.000000  0.171364
                                 0.008056 -0.012386 -0.000757  0.000000 -0.002981  0.000000 -0.017533  0.000000 -0.002605  0.001328
                                 0.000000  0.000000  0.001445  0.000000  0.000000 -0.010892 -0.370333  0.005356 -0.305147 -0.003323
                                -0.000665 -0.161688  0.000000  0.801859  0.000000 -0.030619  0.000000 -0.115755  0.000000  0.000492
                                 0.000000  0.000328  0.000000 -0.010462  0.008656  0.000000  0.000000  0.017467  0.000000  0.000000
                                 0.000363  0.000000  0.000000 -0.003319  0.000000  0.000000  0.000000  0.004664  0.000000  0.000000
                                 0.000000  0.002296  0.000000  0.000000

   5.1   2    -0.5816   -5.8499 -0.003043 -0.364415  0.019373  0.021161 -0.001833 -0.001157 -0.008525  0.000000 -0.560770  0.000000
                                 0.030113  0.000000  0.191060  0.000000 -0.001577  0.000000 -0.000417  0.000000 -0.003784 -0.009568
                                 0.000000  0.000000 -0.019966  0.000000  0.000000  0.000021  0.000000  0.000000  0.000220  0.000000
                                 0.000000  0.000000 -0.013302  0.000000  0.000000  0.000000 -0.009112  0.000000  0.000000 -0.675269
                                 0.093643  0.048409  0.002253  0.000000  0.008568  0.000000  0.013663  0.000000  0.031137 -0.001864
                                 0.000000  0.000000 -0.002576  0.000000  0.000000 -0.004798 -0.042360  0.002940 -0.078365 -0.001739
                                -0.000305  0.033662  0.000000  0.304910  0.000000 -0.006777  0.000000 -0.031368  0.000000  0.000278
                                 0.000000  0.000125  0.000000  0.020811  0.004569  0.000000  0.000000  0.011905  0.000000  0.000000
                                 0.000182  0.000000  0.000000 -0.000135  0.000000  0.000000  0.000000  0.003611  0.000000  0.000000
                                 0.000000  0.000037  0.000000  0.000000

   6.1   2    -0.5506   -8.7214  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.482856  0.000000 -0.073344
                                 0.000000 -0.127799  0.000000  0.000411  0.000000  0.000341  0.000000 -0.002409  0.000000  0.000000
                                 0.000000 -0.037873  0.000000  0.000000 -0.015900  0.000000  0.000000 -0.000568  0.000000  0.000000
                                 0.001860  0.012732  0.000000  0.000000  0.000000  0.003905  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.001195  0.000000 -0.001557  0.000000 -0.006474  0.000000  0.000000
                                 0.000000 -0.000032  0.000000  0.000000  0.004450  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.791493  0.000000  0.005477  0.000000  0.004302  0.000000  0.000794  0.000000
                                 0.000328  0.000000  0.024093  0.000000  0.000000  0.000000  0.010268  0.000000  0.000000  0.027713
                                 0.000000  0.000000  0.000399  0.000000  0.000000  0.012011  0.005596  0.000000  0.000000  0.000000
                                 0.002007  0.000000  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2   2    -0.5506   -8.7214  0.482856 -0.073344 -0.127799  0.000411  0.000341 -0.002409  0.000000 -0.037873  0.000000 -0.015900
                                 0.000000 -0.000568  0.000000  0.001860  0.012732  0.000000  0.000000  0.003905  0.000000  0.000000
                                 0.001195 -0.001557 -0.006474  0.000000 -0.000032  0.000000  0.004450  0.791493  0.005477  0.004302
                                 0.000794  0.000328  0.024093  0.000000  0.010268  0.000000  0.027713  0.000000  0.000399  0.000000
                                 0.012011  0.005596  0.000000  0.000000  0.002007  0.000000  0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       56.95       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT
 CPU TIMES  *     41811.06      4.19      7.11   5401.75      7.85      4.22      7.11   5178.13      7.86      4.21      7.16
 REAL TIME  *     42073.32 SEC
 DISK USED  *         2.20 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ESCF(11)       =      -100.17412887  AU                              

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals:  2 (  2  0 )
 Number of active  orbitals:       9 (  7  2 )
 Number of external orbitals:    130 ( 85 45 )

 State symmetry 1

 Number of electrons:    10    Spin symmetry=Singlet   Space symmetry=1
 Number of states:        1
 Number of CSFs:       2744   (8036 determinants, 15876 intermediate states)

 Iteration controls:
             1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
 DIAGCI      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 WERNER      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 INTERNAL    F  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 2 3 1 2 1 1 2   1 2 1 1 3 1 3 2 4 1   2 1 2 3 1 1 2 2 3 1
                                        2 1 1 1 3 2 2 4 3 4   2 1 3 1 3 2 1 1 2 1   1 3 2 2 1 2 1 1 1 4   3 2 3 2 1 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 2   1 3 1 1 2 1 1 2 1 2   1 1 3 2 3 1 2 2 1 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Wavefunction dump at record             2140.2

 Convergence thresholds  0.10E-01 (gradient)  0.10E-05 (energy)  0.10E-02 (step length)

 Number of orbital rotations:     869     (  14 Core/Active  170 Core/Virtual   0 Active/Active  685 Active/Virtual)
 Total number of variables:      8905


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   49   23    0    -100.31520831    -100.31575527   -0.00054696    0.05329290 0.00009100 0.00014061  0.22D-01      2.26
   2   42   19    0    -100.31575651    -100.31575661   -0.00000010    0.00025790 0.00000001 0.00008119  0.20D-02      4.52
   3   20   15    0    -100.31575661    -100.31575661    0.00000000    0.00001422 0.00000369 0.00002442  0.19D-03      6.50

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.18D-05

 
 First order charge density matrix for state 1.1 saved on record  2140.2 (density set 1)

 Results for state 1.1
 =====================

 !MCSCF STATE 1.1 Energy             -100.315756611822
 Nuclear energy                        22.61862203
 Kinetic energy                       100.56422584
 One electron energy                 -181.66131191
 Two electron energy                   58.72693327
 Virial ratio                           1.99752925

 !MCSCF STATE 1.1 Dipole moment         0.00000000     0.00000000     0.97075121
 Dipole moment /Debye                   0.00000000     0.00000000     2.46724185


 NATURAL ORBITALS                                        
 ================                                        

   Orb     Occ        Energy       Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1  2.00000   -19.070701    -0.066859 -0.158990  0.007321  0.011706 -0.001511 -0.000201 -0.003782  0.000000 -0.112578  0.000000
                                 0.014744  0.000000  0.043272  0.000000 -0.000116  0.000000 -0.000077  0.000000 -0.001364 -0.004997
                                 0.000000  0.000000 -0.008356  0.000000  0.000000 -0.000033  0.000000  0.000000  0.000115  0.000000
                                 0.000000  0.000000 -0.001872  0.000000  0.000000  0.000000 -0.001383  0.000000  0.000000 -0.184820
                                 0.021090  0.011427  0.001223  0.000000  0.002364  0.000000  0.005860  0.000000  0.008528 -0.000668
                                 0.000000  0.000000 -0.000842  0.000000  0.000000  0.959388 -0.005442  0.004120  0.020387 -0.001108
                                -0.000063  0.026218  0.000000  0.010482  0.000000 -0.001534  0.000000  0.008581  0.000000  0.000326
                                 0.000000  0.000007  0.000000  0.007363  0.000499  0.000000  0.000000  0.000874  0.000000  0.000000
                                -0.000010  0.000000  0.000000  0.002137  0.000000  0.000000  0.000000  0.000282  0.000000  0.000000
                                 0.000000 -0.000172  0.000000  0.000000

   2.1  2.00000    -7.460278     0.982021 -0.105879  0.011630  0.008374 -0.002402 -0.000942 -0.000699  0.000000 -0.061102  0.000000
                                 0.005966  0.000000  0.019113  0.000000  0.000425  0.000000 -0.000054  0.000000 -0.000201 -0.002459
                                 0.000000  0.000000 -0.009641  0.000000  0.000000 -0.000066  0.000000  0.000000  0.000284  0.000000
                                 0.000000  0.000000 -0.001766  0.000000  0.000000  0.000000 -0.001227  0.000000  0.000000 -0.107738
                                 0.016996  0.013300 -0.000163  0.000000  0.001420  0.000000  0.001672  0.000000  0.003084 -0.000418
                                 0.000000  0.000000 -0.000727  0.000000  0.000000  0.022587  0.001957  0.000171  0.016186 -0.000322
                                 0.000008  0.010322  0.000000  0.007701  0.000000  0.001934  0.000000  0.005437  0.000000  0.000053
                                 0.000000  0.000011  0.000000  0.003127  0.001024  0.000000  0.000000  0.002185  0.000000  0.000000
                                 0.000005  0.000000  0.000000  0.000190  0.000000  0.000000  0.000000  0.001216  0.000000  0.000000
                                 0.000000 -0.000163  0.000000  0.000000

   3.1  1.99971    -2.232408     0.136589  0.520101 -0.016982 -0.035734 -0.000815  0.000514  0.008533  0.000000  0.379787  0.000000
                                -0.022353  0.000000 -0.141775  0.000000  0.000698  0.000000  0.000270  0.000000  0.003533  0.019966
                                 0.000000  0.000000  0.031571  0.000000  0.000000  0.000178  0.000000  0.000000 -0.001467  0.000000
                                 0.000000  0.000000  0.007258  0.000000  0.000000  0.000000  0.003289  0.000000  0.000000  0.657783
                                -0.080817 -0.046644 -0.001542  0.000000 -0.008529  0.000000 -0.016800  0.000000 -0.027148  0.001967
                                 0.000000  0.000000  0.002287  0.000000  0.000000  0.272546 -0.006960  0.000177 -0.025558 -0.000287
                                -0.000058 -0.075544  0.000000 -0.009136  0.000000 -0.004167  0.000000 -0.009134  0.000000  0.000018
                                 0.000000  0.000004  0.000000 -0.021911 -0.000671  0.000000  0.000000 -0.003373  0.000000  0.000000
                                -0.000029  0.000000  0.000000 -0.000028  0.000000  0.000000  0.000000 -0.001255  0.000000  0.000000
                                 0.000000  0.000915  0.000000  0.000000

   4.1  1.98826    -1.342230    -0.044850  0.166310  0.011903 -0.074901 -0.010994 -0.002268 -0.010161  0.000000 -0.313118  0.000000
                                 0.070420  0.000000  0.121146  0.000000 -0.002485  0.000000 -0.000320  0.000000 -0.000831  0.022856
                                 0.000000  0.000000  0.015216  0.000000  0.000000  0.000508  0.000000  0.000000 -0.004466  0.000000
                                 0.000000  0.000000 -0.008441  0.000000  0.000000  0.000000 -0.005164  0.000000  0.000000 -0.048591
                                 0.011060 -0.010720  0.003475  0.000000  0.000378  0.000000  0.001904  0.000000  0.011114 -0.000481
                                 0.000000  0.000000 -0.001865  0.000000  0.000000 -0.021192  0.870919  0.010044 -0.056780 -0.006297
                                -0.001380  0.045857  0.000000  0.041511  0.000000 -0.004837  0.000000 -0.040904  0.000000  0.000224
                                 0.000000  0.000071  0.000000 -0.003286  0.004470  0.000000  0.000000  0.013856  0.000000  0.000000
                                 0.000245  0.000000  0.000000  0.000420  0.000000  0.000000  0.000000  0.004267  0.000000  0.000000
                                 0.000000  0.001418  0.000000  0.000000

   5.1  1.98147    -0.674623    -0.026259  0.463132  0.006313 -0.038808 -0.005775 -0.001423  0.000264  0.000000 -0.511317  0.000000
                                 0.021888  0.000000  0.132372  0.000000 -0.002885  0.000000 -0.000405  0.000000 -0.001204  0.028222
                                 0.000000  0.000000  0.032599  0.000000  0.000000  0.000575  0.000000  0.000000 -0.005130  0.000000
                                 0.000000  0.000000 -0.017586  0.000000  0.000000  0.000000 -0.016253  0.000000  0.000000 -0.069181
                                 0.037827 -0.001125  0.000933  0.000000 -0.000006  0.000000 -0.010098  0.000000  0.012491  0.000532
                                 0.000000  0.000000 -0.000654  0.000000  0.000000 -0.018195 -0.185253  0.004621 -0.314003 -0.003768
                                -0.000816 -0.154678  0.000000  0.890604  0.000000 -0.043085  0.000000 -0.122820  0.000000  0.000422
                                 0.000000  0.000355  0.000000 -0.002781  0.009969  0.000000  0.000000  0.023181  0.000000  0.000000
                                 0.000436  0.000000  0.000000 -0.001199  0.000000  0.000000  0.000000  0.006256  0.000000  0.000000
                                 0.000000  0.002693  0.000000  0.000000

   6.1  1.96755    -0.552725     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.504348  0.000000 -0.068570
                                 0.000000 -0.126455  0.000000  0.000388  0.000000  0.000344  0.000000 -0.002121  0.000000  0.000000
                                 0.000000 -0.036600  0.000000  0.000000 -0.019673  0.000000  0.000000 -0.000553  0.000000  0.000000
                                -0.000899  0.011528  0.000000  0.000000  0.000000  0.004357  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.001255  0.000000 -0.000434  0.000000 -0.004349  0.000000  0.000000
                                 0.000000 -0.000209  0.000000  0.000000  0.003598  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.809579  0.000000 -0.009330  0.000000 -0.022066  0.000000  0.000483  0.000000
                                 0.000309  0.000000  0.019176  0.000000  0.000000  0.000000  0.009750  0.000000  0.000000  0.026438
                                 0.000000  0.000000  0.000393  0.000000  0.000000  0.009922  0.005349  0.000000  0.000000  0.000000
                                 0.002070  0.000000  0.000000  0.000000

   7.1  0.03288     0.664596     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.903222  0.000000 -0.024384
                                 0.000000 -0.246210  0.000000 -0.003590  0.000000  0.000589  0.000000 -0.007952  0.000000  0.000000
                                 0.000000 -0.082025  0.000000  0.000000 -0.054646  0.000000  0.000000 -0.000230  0.000000  0.000000
                                 0.028295  0.048455  0.000000  0.000000  0.000000  0.030486  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.004047  0.000000 -0.022944  0.000000 -0.042392  0.000000  0.000000
                                 0.000000  0.004003  0.000000  0.000000  0.022193  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000 -1.458646  0.000000  0.318548  0.000000  0.700954  0.000000  0.011727  0.000000
                                 0.000055  0.000000  0.060911  0.000000  0.000000  0.000000  0.006638  0.000000  0.000000 -0.000834
                                 0.000000  0.000000  0.000391  0.000000  0.000000  0.017868 -0.002280  0.000000  0.000000  0.000000
                                -0.000821  0.000000  0.000000  0.000000

   8.1  0.01784     1.319129     0.227876  1.813074  0.006876  0.674174  0.070433  0.013334  0.251726  0.000000 -1.243637  0.000000
                                -0.307237  0.000000 -0.096109  0.000000  0.014671  0.000000 -0.000323  0.000000  0.047942  0.065841
                                 0.000000  0.000000  0.307852  0.000000  0.000000 -0.000235  0.000000  0.000000  0.073268  0.000000
                                 0.000000  0.000000 -0.007212  0.000000  0.000000  0.000000 -0.092713  0.000000  0.000000 -0.161916
                                 0.017082 -0.036481 -0.140380  0.000000  0.003338  0.000000  0.005315  0.000000  0.041140 -0.005733
                                 0.000000  0.000000  0.010281  0.000000  0.000000 -0.026887 -0.238947  0.031253 -1.574984 -0.008998
                                -0.001884 -1.249552  0.000000 -1.744536  0.000000  0.401469  0.000000  0.615249  0.000000  0.015148
                                 0.000000  0.000375  0.000000 -0.105007  0.019976  0.000000  0.000000 -0.019813  0.000000  0.000000
                                 0.001196  0.000000  0.000000  0.004014  0.000000  0.000000  0.000000 -0.003272  0.000000  0.000000
                                 0.000000  0.001869  0.000000  0.000000

   9.1  0.01185     1.234497    -0.136400 -0.307663  0.083283 -0.067299 -0.070224 -0.005197 -0.054053  0.000000 -0.483388  0.000000
                                 0.284410  0.000000  0.213379  0.000000  0.002576  0.000000 -0.000442  0.000000 -0.009507  0.025720
                                 0.000000  0.000000  0.068193  0.000000  0.000000 -0.000095  0.000000  0.000000  0.008202  0.000000
                                 0.000000  0.000000  0.001935  0.000000  0.000000  0.000000 -0.024666  0.000000  0.000000 -0.062593
                                -0.031055 -0.043406  0.026167  0.000000  0.000886  0.000000  0.034174  0.000000  0.027879 -0.002645
                                 0.000000  0.000000 -0.003856  0.000000  0.000000 -0.042333 -1.404679 -0.531769  1.796622  0.033578
                                -0.004605  0.405178  0.000000  0.116125  0.000000 -0.103207  0.000000  0.039662  0.000000 -0.002914
                                 0.000000 -0.000070  0.000000  0.047193 -0.013643  0.000000  0.000000  0.030344  0.000000  0.000000
                                -0.000222  0.000000  0.000000  0.097501  0.000000  0.000000  0.000000 -0.005298  0.000000  0.000000
                                 0.000000  0.009427  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2  1.96755    -0.552725     0.504348 -0.068570 -0.126455  0.000388  0.000344 -0.002121  0.000000 -0.036600  0.000000 -0.019673
                                 0.000000 -0.000553  0.000000 -0.000899  0.011528  0.000000  0.000000  0.004357  0.000000  0.000000
                                 0.001255 -0.000434 -0.004349  0.000000 -0.000209  0.000000  0.003598  0.809579 -0.009330 -0.022066
                                 0.000483  0.000309  0.019176  0.000000  0.009750  0.000000  0.026438  0.000000  0.000393  0.000000
                                 0.009922  0.005349  0.000000  0.000000  0.002070  0.000000  0.000000

   2.2  0.03288     0.664596     0.903222 -0.024384 -0.246210 -0.003590  0.000589 -0.007952  0.000000 -0.082025  0.000000 -0.054646
                                 0.000000 -0.000230  0.000000  0.028295  0.048455  0.000000  0.000000  0.030486  0.000000  0.000000
                                 0.004047 -0.022944 -0.042392  0.000000  0.004003  0.000000  0.022193 -1.458646  0.318548  0.700954
                                 0.011727  0.000055  0.060911  0.000000  0.006638  0.000000 -0.000834  0.000000  0.000391  0.000000
                                 0.017868 -0.002280  0.000000  0.000000 -0.000821  0.000000  0.000000
 

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 2 3 1 2 1 1 2   1 1 2 1 3 1 2 3 4 1   2 1 2 3 1 1 2 3 2 1
                                        2 1 1 1 3 2 2 4 3 4   2 1 3 1 2 3 1 1 2 1   1 3 2 2 1 2 1 1 1 4   3 2 3 2 1 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 1   2 3 1 1 2 1 2 1 1 2   1 1 3 2 3 1 2 1 2 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Natural orbital dump at molpro section                    2140.2    (Orbital set 2)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       65.43       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF
 CPU TIMES  *     41819.08      8.01      4.19      7.11   5401.75      7.85      4.22      7.11   5178.13      7.86      4.21
 REAL TIME  *     42081.97 SEC
 DISK USED  *         2.20 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ECASSCF(11)    =      -100.31575661  HARTREE                         

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J. Werner, P.J. Knowles, 1987


 AQCC calculation, internal factor=   1.00000     external factor=   0.27473


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

 Number of optimized states:  1  Roots:   1
 Number of reference states:  1  Roots:   1

 Reference symmetry:                   1   Singlet 
 Number of electrons:                 14
 Maximum number of shells:             7
 Maximum number of spin couplings:   132

 Reference space:     1589 conf     2744 CSFs
 N elec internal:    12177 conf    28350 CSFs
 N-1 el internal:    15865 conf    62496 CSFs
 N-2 el internal:    13952 conf    90858 CSFs

 Number of electrons in valence space:                     14
 Maximum number of open shell orbitals in reference space:  8
 Maximum number of open shell orbitals in internal spaces: 12


 Number of closed-shell orbitals:   2 (   2   0 )
 Number of active  orbitals:        9 (   7   2 )
 Number of external orbitals:     130 (  85  45 )
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 Coulomb and exchange operators available. No transformation done.

 Number of p-space configurations:   1

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy 
   1        -100.31575661

 Number of blocks in overlap matrix:    24   Smallest eigenvalue:  0.37D-02
 Number of N-2 electron functions:     121
 Number of N-1 electron functions:   62496

 Number of internal configurations:                14532
 Number of singly external configurations:       4080720
 Number of doubly external configurations:        531540
 Total number of contracted configurations:      4626792
 Total number of uncontracted configurations:  399889092

 Diagonal Coupling coefficients finished.               Storage: 4923029 words, CPU-Time:     10.05 seconds.
 Energy denominators for pairs finished in 1 passes.    Storage:  910824 words, CPU-time:      0.02 seconds.

  ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000  -100.31575661     0.00000000    -0.24846666  0.77D-02  0.17D-01    20.66
    2     1     1     1.02827459    -0.26923478  -100.58499139    -0.26923478    -0.01704326  0.54D-03  0.11D-02   245.41
    3     1     1     1.04046475    -0.29103731  -100.60679392    -0.02180254    -0.00624082  0.26D-03  0.65D-03   469.66
    4     1     1     1.05319876    -0.29982970  -100.61558631    -0.00879239    -0.00243929  0.86D-04  0.15D-03   693.76
    5     1     1     1.05846360    -0.30379660  -100.61955321    -0.00396690    -0.00109833  0.59D-04  0.86D-04   918.00
    6     1     1     1.05894764    -0.30526473  -100.62102134    -0.00146814    -0.00046982  0.35D-04  0.20D-04  1142.22
    7     1     1     1.05986557    -0.30585978  -100.62161639    -0.00059505    -0.00022472  0.15D-04  0.10D-04  1366.10
    8     1     1     1.06123470    -0.30614709  -100.62190370    -0.00028731    -0.00010203  0.59D-05  0.58D-05  1589.70
    9     1     1     1.06189941    -0.30628735  -100.62204396    -0.00014026    -0.00005048  0.25D-05  0.30D-05  1813.30
   10     1     1     1.06222982    -0.30635498  -100.62211159    -0.00006764    -0.00002625  0.18D-05  0.11D-05  2036.88
   11     1     1     1.06247062    -0.30638642  -100.62214303    -0.00003143    -0.00001402  0.10D-05  0.59D-06  2260.14
   12     1     1     1.06270623    -0.30640281  -100.62215942    -0.00001639    -0.00000692  0.48D-06  0.31D-06  2483.10
   13     1     1     1.06286520    -0.30641176  -100.62216838    -0.00000896    -0.00000374  0.20D-06  0.17D-06  2706.38
   14     1     1     1.06294727    -0.30641657  -100.62217319    -0.00000481    -0.00000204  0.13D-06  0.94D-07  2929.35
   15     1     1     1.06299941    -0.30641904  -100.62217565    -0.00000246    -0.00000115  0.83D-07  0.45D-07  3152.34
   16     1     1     1.06304852    -0.30642037  -100.62217698    -0.00000133    -0.00000063  0.48D-07  0.24D-07  3375.38
   17     1     1     1.06308856    -0.30642113  -100.62217775    -0.00000077    -0.00000034  0.18D-07  0.15D-07  3598.38
   18     1     1     1.06311362    -0.30642157  -100.62217818    -0.00000044    -0.00000020  0.12D-07  0.93D-08  3821.41
   19     1     1     1.06313018    -0.30642181  -100.62217842    -0.00000024    -0.00000011  0.81D-08  0.41D-08  4044.39
   20     1     1     1.06314301    -0.30642194  -100.62217855    -0.00000013    -0.00000006  0.50D-08  0.24D-08  4267.46
   21     1     1     1.06315311    -0.30642202  -100.62217863    -0.00000008    -0.00000004  0.20D-08  0.16D-08  4490.49
   22     1     1     1.06316067    -0.30642207  -100.62217868    -0.00000005    -0.00000002  0.14D-08  0.92D-09  4713.52
   23     1     1     1.06316656    -0.30642209  -100.62217870    -0.00000003    -0.00000001  0.89D-09  0.44D-09  4936.54
   24     1     1     1.06317045    -0.30642211  -100.62217872    -0.00000001    -0.00000001  0.56D-09  0.27D-09  5159.59
   25     1     1     1.06317329    -0.30642212  -100.62217873    -0.00000001     0.00000000  0.25D-09  0.18D-09  5382.59
   26     1     1     1.06317567    -0.30642212  -100.62217873    -0.00000001     0.00000000  0.16D-09  0.96D-10  5605.63
   27     1     1     1.06317769    -0.30642212  -100.62217874     0.00000000     0.00000000  0.10D-09  0.54D-10  5828.68
   28     1     1     1.06317895    -0.30642213  -100.62217874     0.00000000     0.00000000  0.67D-10  0.32D-10  6051.71


 =====================================
 Analysis of CPU times by interactions
 =====================================

       I      S      P

 I   0.8%
 S   1.7%  26.0%
 P   1.6%  61.9%   5.1%

 Initialization:   0.2%
 Other:            2.7%

 Total CPU:     6051.7 seconds
 =====================================



 Reference coefficients greater than 0.0500000
 =============================================
 22222200020           0.9445869
 22222/\00/\          -0.0996274
 22222200002          -0.0829947
 22222020020          -0.0829947
 2222/20\0/\          -0.0653900



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

 Coefficient of reference function:   C(0) = 0.96928940 (fixed)   0.96976751 (relaxed)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.00112130   -0.00105547   -0.00137378
 Singles      0.01742181   -0.06058663   -0.06092641
 Pairs        0.04582798   -0.24477989   -0.24412194
 Total        1.06437110   -0.30642199   -0.30642213
 +++++++++++++++++++++++++++++++++++++++++++++++++++

 ACPF density matrix scaling factor=   1.045040


 Reference energy                    -100.31575661
 Nuclear energy                        22.61862203
 Kinetic energy                       100.82736524
 One electron energy                 -181.43544259
 Two electron energy                   58.19464183
 Virial quotient                       -0.99796497
 Correlation energy                    -0.30642213
 !AQCC STATE 1.1 Energy              -100.622178737734
 !AQCC STATE 1.1 Dipole moment          0.00000000     0.00000000     0.96338177
 Dipole moment /Debye                   0.00000000     0.00000000     2.44851184


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       65.43       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI
 CPU TIMES  *     47890.51   6071.43      8.01      4.19      7.11   5401.75      7.85      4.22      7.11   5178.13      7.86
 REAL TIME  *     48187.49 SEC
 DISK USED  *         2.42 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING EAQCC(11)      =      -100.62217874  AU                              

 DO IR1                 =        12.00000000   

 DO IR2                 =         1.00000000   
 SETTING I              =        12.00000000                                  
 SETTING R1(12)         =         2.80000000                                  
 SETTING R2(12)         =         2.10000000                                  
 SETTING THETA(12)      =       180.00000000                                  


 Recomputing integrals since geometry changed

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: Linear
 User-specified symmetry elements: X
 Symmetry elements: X
 Rotational constants:      40.6389617     40.6389617      0.0000000 GHz

 Point group  Cs  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  B       5.00    0.000000000    0.000000000    1.106378539
   2  H       1.00    0.000000000    0.000000000    3.906378539
   3  O       8.00    0.000000000    0.000000000   -0.993621461

 Bond lengths in Bohr (Angstrom)

 1-2  2.800000000  1-3  2.100000000
     (1.481696185)     (1.111272139)

 Bond angles

  2-1-3  180.00000000

 NUCLEAR CHARGE:                   14
 NUMBER OF PRIMITIVE AOS:         189
 NUMBER OF SYMMETRY AOS:          167
 NUMBER OF CONTRACTIONS:          141   (  94A'  +  47A"  )
 NUMBER OF CORE ORBITALS:           2   (   2A'  +   0A"  )
 NUMBER OF VALENCE ORBITALS:        9   (   7A'  +   2A"  )


 NUCLEAR REPULSION ENERGY   22.46598639

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 2 1 2   1 2 1 2 1 2 1 2 1 1   3 2 1 3 2 1 3 2 1 3   2 2 1 4 3 2 1 4 3 1
                                        1 1 1 2 1 2 1 2 1 1   3 2 1 3 2 1 1 1 1 1   1 1 2 1 2 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2
                                        1 3 2 1 3 2 2 1 4 3   2 1 4 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2   1 1 1 2 1 2 1 1 1 1   1 1 1 2 1 2 1 2 1 2
                                        1 1 3 2 1 3 2

 Eigenvalues of metric

         1 0.715E-04 0.188E-03 0.444E-03 0.101E-02 0.102E-02 0.188E-02 0.219E-02 0.328E-02
         2 0.102E-02 0.723E-02 0.991E-02 0.157E-01 0.251E-01 0.379E-01 0.426E-01 0.676E-01
 

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

     60.817 MB (compressed) written to integral file ( 22.9%)

     Node minimum: 60.817 MB, node maximum: 60.817 MB
 

 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   25716661.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   2  SEGMENT LENGTH:   15991891      RECORD LENGTH: 524288

 Memory used in sort:      16.55 MW

 SORT1 READ    33388028. AND WROTE    10041458. INTEGRALS IN     30 RECORDS. CPU TIME:     0.95 SEC, REAL TIME:     1.15 SEC
 SORT2 READ    10041458. AND WROTE    25716661. INTEGRALS IN    232 RECORDS. CPU TIME:     1.27 SEC, REAL TIME:     1.48 SEC

 Node minimum:    25716661.  Node maximum:    25716661. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       56.56       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC
 CPU TIMES  *     47897.63      7.11   6071.43      8.01      4.19      7.11   5401.75      7.85      4.22      7.11   5178.13
 REAL TIME  *     48195.13 SEC
 DISK USED  *         2.42 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:       7+    7-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 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) 



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

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -100.16107825    117.737915   0.000000   0.000000   1.123987    0
    2      0.000D+00      0.596D-03      -100.16153144    117.727331   0.000000   0.000000   1.130977    1
    3      0.213D-02      0.107D-03      -100.16155145    117.678188   0.000000   0.000000   1.118683    2
    4      0.334D-03      0.600D-04      -100.16155510    117.701178   0.000000   0.000000   1.120489    3
    5      0.785D-04      0.142D-04      -100.16155552    117.695668   0.000000   0.000000   1.118331    4
    6      0.347D-04      0.157D-05      -100.16155553    117.695644   0.000000   0.000000   1.117958    5
    7      0.683D-05      0.492D-06      -100.16155553    117.695617   0.000000   0.000000   1.117922    0
 
 Final occupancy:   6   1
 
 !RHF STATE 1.1 Energy               -100.161555529243
 Nuclear energy                        22.46598639
 One-electron energy                 -181.47535026
 Two-electron energy                   58.84780833
 Virial quotient                       -0.99904114
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000     1.11792150
 Dipole moment /Debye                   0.00000000     0.00000000     2.84128693

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


   Orb  Occ    Energy  Couls-En    Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1   2   -20.5555  -55.0630 -0.003392 -0.015305  0.002636  0.001574 -0.001669 -0.000071 -0.001155  0.000000 -0.002532  0.000000
                                 0.007354  0.000000  0.002169  0.000000  0.000105  0.000000  0.000002  0.000000 -0.000316  0.000377
                                 0.000000  0.000000  0.000058  0.000000  0.000000  0.000012  0.000000  0.000000 -0.000250  0.000000
                                 0.000000  0.000000  0.000194  0.000000  0.000000  0.000000 -0.000445  0.000000  0.000000  0.000415
                                -0.001050 -0.001104  0.000643  0.000000 -0.000050  0.000000  0.000898  0.000000  0.000679 -0.000096
                                 0.000000  0.000000 -0.000232  0.000000  0.000000  0.997925 -0.007000  0.003505  0.014213 -0.001155
                                 0.000018  0.005397  0.000000  0.003077  0.000000 -0.002385  0.000000  0.006339  0.000000  0.000348
                                 0.000000  0.000006  0.000000  0.001175  0.000274  0.000000  0.000000 -0.000158  0.000000  0.000000
                                -0.000022  0.000000  0.000000  0.001974  0.000000  0.000000  0.000000 -0.000076  0.000000  0.000000
                                 0.000000  0.000059  0.000000  0.000000

   2.1   2    -7.6442  -24.2449  0.993403 -0.022791  0.007917  0.006183 -0.002532 -0.000852  0.001338  0.000000  0.004971  0.000000
                                 0.000350  0.000000 -0.006563  0.000000  0.000657  0.000000 -0.000009  0.000000  0.000510  0.000389
                                 0.000000  0.000000 -0.003789  0.000000  0.000000 -0.000054  0.000000  0.000000  0.000457  0.000000
                                 0.000000  0.000000 -0.000583  0.000000  0.000000  0.000000 -0.000723  0.000000  0.000000  0.000167
                                 0.003459  0.005719 -0.000710  0.000000  0.000024  0.000000 -0.001461  0.000000 -0.001846 -0.000047
                                 0.000000  0.000000 -0.000009  0.000000  0.000000 -0.001079  0.002711 -0.000177  0.011402 -0.000256
                                 0.000005 -0.004064  0.000000  0.003555  0.000000  0.001846  0.000000  0.004448  0.000000  0.000041
                                 0.000000  0.000010  0.000000 -0.000633  0.000864  0.000000  0.000000  0.001824  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.000431  0.000000  0.000000  0.000000  0.000999  0.000000  0.000000
                                 0.000000  0.000089  0.000000  0.000000

   3.1   2    -1.3708  -11.1724 -0.053122  0.284030  0.012587 -0.083635 -0.013399 -0.002602 -0.009593  0.000000 -0.366842  0.000000
                                 0.073894  0.000000  0.130425  0.000000 -0.003018  0.000000 -0.000367  0.000000 -0.001092  0.031076
                                 0.000000  0.000000  0.025180  0.000000  0.000000  0.000639  0.000000  0.000000 -0.006232  0.000000
                                 0.000000  0.000000 -0.011883  0.000000  0.000000  0.000000 -0.008471  0.000000  0.000000  0.003449
                                 0.010876 -0.011623  0.003853  0.000000 -0.000589  0.000000 -0.003021  0.000000  0.009639  0.000042
                                 0.000000  0.000000 -0.001339  0.000000  0.000000 -0.019160  0.825104  0.003474 -0.115062 -0.005471
                                -0.001288  0.007844  0.000000  0.203227  0.000000 -0.009887  0.000000 -0.053878  0.000000  0.000312
                                 0.000000  0.000145  0.000000 -0.004793  0.006627  0.000000  0.000000  0.018546  0.000000  0.000000
                                 0.000333  0.000000  0.000000  0.001188  0.000000  0.000000  0.000000  0.005312  0.000000  0.000000
                                 0.000000  0.002208  0.000000  0.000000

   4.1   2    -0.6509   -9.1066 -0.010255  0.563128 -0.004529 -0.047720 -0.001372 -0.000503  0.003396  0.000000 -0.317046  0.000000
                                -0.004898  0.000000  0.066078  0.000000 -0.002022  0.000000 -0.000249  0.000000  0.000230  0.029631
                                 0.000000  0.000000  0.042134  0.000000  0.000000  0.000501  0.000000  0.000000 -0.002378  0.000000
                                 0.000000  0.000000 -0.013411  0.000000  0.000000  0.000000 -0.012525  0.000000  0.000000  0.125444
                                 0.009906 -0.004951  0.000546  0.000000 -0.002099  0.000000 -0.015629  0.000000 -0.002449  0.001317
                                 0.000000  0.000000  0.001691  0.000000  0.000000 -0.010747 -0.371496  0.005165 -0.302864 -0.003257
                                -0.000648 -0.153227  0.000000  0.817748  0.000000 -0.030246  0.000000 -0.115791  0.000000  0.000509
                                 0.000000  0.000335  0.000000 -0.008915  0.008972  0.000000  0.000000  0.018010  0.000000  0.000000
                                 0.000372  0.000000  0.000000 -0.003147  0.000000  0.000000  0.000000  0.004866  0.000000  0.000000
                                 0.000000  0.002124  0.000000  0.000000

   5.1   2    -0.5645   -5.6067 -0.000371 -0.374548  0.018422  0.009227 -0.001051 -0.000860 -0.005165  0.000000 -0.529758  0.000000
                                 0.013349  0.000000  0.177200  0.000000 -0.001509  0.000000 -0.000390  0.000000 -0.003468 -0.008047
                                 0.000000  0.000000 -0.019025  0.000000  0.000000  0.000012  0.000000  0.000000  0.001773  0.000000
                                 0.000000  0.000000 -0.012951  0.000000  0.000000  0.000000 -0.007802  0.000000  0.000000 -0.661520
                                 0.079077  0.033093 -0.000592  0.000000  0.007930  0.000000  0.013921  0.000000  0.030622 -0.002043
                                 0.000000  0.000000 -0.001289  0.000000  0.000000 -0.004670 -0.022209  0.003266 -0.074456 -0.001765
                                -0.000303  0.034187  0.000000  0.258348  0.000000 -0.007247  0.000000 -0.031738  0.000000  0.000220
                                 0.000000  0.000106  0.000000  0.021390  0.003951  0.000000  0.000000  0.010328  0.000000  0.000000
                                 0.000163  0.000000  0.000000 -0.000757  0.000000  0.000000  0.000000  0.003243  0.000000  0.000000
                                 0.000000  0.000146  0.000000  0.000000

   6.1   2    -0.5520   -8.7170  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.484948  0.000000 -0.075829
                                 0.000000 -0.129110  0.000000  0.000404  0.000000  0.000340  0.000000 -0.002336  0.000000  0.000000
                                 0.000000 -0.037971  0.000000  0.000000 -0.016992  0.000000  0.000000 -0.000568  0.000000  0.000000
                                 0.001538  0.012164  0.000000  0.000000  0.000000  0.003996  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.001032  0.000000 -0.000805  0.000000 -0.005222  0.000000  0.000000
                                 0.000000  0.000106  0.000000  0.000000  0.003792  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.791448  0.000000  0.005866  0.000000  0.003859  0.000000  0.000802  0.000000
                                 0.000327  0.000000  0.023609  0.000000  0.000000  0.000000  0.010280  0.000000  0.000000  0.028020
                                 0.000000  0.000000  0.000401  0.000000  0.000000  0.012087  0.005623  0.000000  0.000000  0.000000
                                 0.002096  0.000000  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2   2    -0.5520   -8.7170  0.484948 -0.075829 -0.129110  0.000404  0.000340 -0.002336  0.000000 -0.037971  0.000000 -0.016992
                                 0.000000 -0.000568  0.000000  0.001538  0.012164  0.000000  0.000000  0.003996  0.000000  0.000000
                                 0.001032 -0.000805 -0.005222  0.000000  0.000106  0.000000  0.003792  0.791448  0.005866  0.003859
                                 0.000802  0.000327  0.023609  0.000000  0.010280  0.000000  0.028020  0.000000  0.000401  0.000000
                                 0.012087  0.005623  0.000000  0.000000  0.002096  0.000000  0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       56.57       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT
 CPU TIMES  *     47901.86      4.22      7.11   6071.43      8.01      4.19      7.11   5401.75      7.85      4.22      7.11
 REAL TIME  *     48199.45 SEC
 DISK USED  *         2.42 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ESCF(12)       =      -100.16155553  AU                              

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals:  2 (  2  0 )
 Number of active  orbitals:       9 (  7  2 )
 Number of external orbitals:    130 ( 85 45 )

 State symmetry 1

 Number of electrons:    10    Spin symmetry=Singlet   Space symmetry=1
 Number of states:        1
 Number of CSFs:       2744   (8036 determinants, 15876 intermediate states)

 Iteration controls:
             1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
 DIAGCI      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 WERNER      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 INTERNAL    F  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 2 3 1 2 1 1 2   1 1 2 1 3 1 2 3 4 1   2 1 2 3 1 1 2 3 2 1
                                        2 1 1 1 3 2 2 4 3 4   2 1 3 1 2 3 1 1 2 1   1 3 2 2 1 2 1 1 1 4   3 2 3 2 1 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 1   2 3 1 1 2 1 2 1 1 2   1 1 3 2 3 1 2 1 2 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Wavefunction dump at record             2140.2

 Convergence thresholds  0.10E-01 (gradient)  0.10E-05 (energy)  0.10E-02 (step length)

 Number of orbital rotations:     869     (  14 Core/Active  170 Core/Virtual   0 Active/Active  685 Active/Virtual)
 Total number of variables:      8905


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   60   23    0    -100.30276849    -100.30323063   -0.00046214    0.04717308 0.00003658 0.00016172  0.19D-01      2.32
   2   42   19    0    -100.30323162    -100.30323168   -0.00000006    0.00023683 0.00000001 0.00005865  0.13D-02      4.54
   3   22   15    0    -100.30323169    -100.30323169    0.00000000    0.00000735 0.00000285 0.00001735  0.27D-03      6.52

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.13D-05

 
 First order charge density matrix for state 1.1 saved on record  2140.2 (density set 1)

 Results for state 1.1
 =====================

 !MCSCF STATE 1.1 Energy             -100.303231685923
 Nuclear energy                        22.46598639
 Kinetic energy                       100.51023473
 One electron energy                 -181.33769255
 Two electron energy                   58.56847447
 Virial ratio                           1.99794048

 !MCSCF STATE 1.1 Dipole moment         0.00000000     0.00000000     0.96333992
 Dipole moment /Debye                   0.00000000     0.00000000     2.44840549


 NATURAL ORBITALS                                        
 ================                                        

   Orb     Occ        Energy       Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1  2.00000   -18.984724    -0.068632 -0.156808  0.007120  0.007869 -0.001321 -0.000135 -0.002720  0.000000 -0.111665  0.000000
                                 0.009080  0.000000  0.041013  0.000000 -0.000144  0.000000 -0.000075  0.000000 -0.001271 -0.004310
                                 0.000000  0.000000 -0.007916  0.000000  0.000000 -0.000029  0.000000  0.000000  0.000493  0.000000
                                 0.000000  0.000000 -0.002167  0.000000  0.000000  0.000000 -0.001441  0.000000  0.000000 -0.183754
                                 0.018905  0.007586  0.000341  0.000000  0.002178  0.000000  0.005576  0.000000  0.008663 -0.000701
                                 0.000000  0.000000 -0.000596  0.000000  0.000000  0.956930 -0.006136  0.004312  0.016399 -0.001177
                                -0.000076  0.024074  0.000000  0.010942  0.000000 -0.002146  0.000000  0.006613  0.000000  0.000321
                                 0.000000  0.000007  0.000000  0.007535  0.000470  0.000000  0.000000  0.000781  0.000000  0.000000
                                -0.000009  0.000000  0.000000  0.001867  0.000000  0.000000  0.000000  0.000270  0.000000  0.000000
                                 0.000000 -0.000106  0.000000  0.000000

   2.1  2.00000    -7.465238     0.982024 -0.103696  0.011052  0.009708 -0.002344 -0.000925  0.000468  0.000000 -0.058431  0.000000
                                 0.001820  0.000000  0.015884  0.000000  0.000463  0.000000 -0.000053  0.000000 -0.000028 -0.002107
                                 0.000000  0.000000 -0.008470  0.000000  0.000000 -0.000060  0.000000  0.000000  0.000862  0.000000
                                 0.000000  0.000000 -0.002000  0.000000  0.000000  0.000000 -0.001323  0.000000  0.000000 -0.105050
                                 0.014953  0.010805 -0.000895  0.000000  0.001293  0.000000  0.001200  0.000000  0.002708 -0.000404
                                 0.000000  0.000000 -0.000241  0.000000  0.000000  0.023398  0.001290  0.000320  0.013071 -0.000387
                                -0.000004  0.006441  0.000000  0.007882  0.000000  0.001625  0.000000  0.004675  0.000000  0.000053
                                 0.000000  0.000011  0.000000  0.002973  0.000996  0.000000  0.000000  0.002244  0.000000  0.000000
                                 0.000006  0.000000  0.000000  0.000351  0.000000  0.000000  0.000000  0.001210  0.000000  0.000000
                                 0.000000 -0.000043  0.000000  0.000000

   3.1  1.99972    -2.304154     0.134646  0.495901 -0.015500 -0.023326 -0.001535  0.000250  0.004921  0.000000  0.365471  0.000000
                                -0.003815  0.000000 -0.130141  0.000000  0.000758  0.000000  0.000256  0.000000  0.003134  0.016813
                                 0.000000  0.000000  0.028454  0.000000  0.000000  0.000157  0.000000  0.000000 -0.002783  0.000000
                                 0.000000  0.000000  0.007847  0.000000  0.000000  0.000000  0.003128  0.000000  0.000000  0.634268
                                -0.068671 -0.030670  0.001327  0.000000 -0.007703  0.000000 -0.016073  0.000000 -0.027069  0.002096
                                 0.000000  0.000000  0.001216  0.000000  0.000000  0.280939 -0.004701 -0.000458 -0.011113 -0.000060
                                -0.000018 -0.065267  0.000000 -0.010443  0.000000 -0.001922  0.000000 -0.002159  0.000000  0.000048
                                 0.000000  0.000004  0.000000 -0.021640 -0.000559  0.000000  0.000000 -0.002882  0.000000  0.000000
                                -0.000031  0.000000  0.000000  0.000780  0.000000  0.000000  0.000000 -0.001168  0.000000  0.000000
                                 0.000000  0.000660  0.000000  0.000000

   4.1  1.98827    -1.343051    -0.044951  0.165269  0.012351 -0.078417 -0.011083 -0.002274 -0.008970  0.000000 -0.311832  0.000000
                                 0.067957  0.000000  0.119529  0.000000 -0.002499  0.000000 -0.000318  0.000000 -0.000686  0.022940
                                 0.000000  0.000000  0.015341  0.000000  0.000000  0.000507  0.000000  0.000000 -0.004159  0.000000
                                 0.000000  0.000000 -0.008616  0.000000  0.000000  0.000000 -0.005198  0.000000  0.000000 -0.047793
                                 0.011049 -0.008552  0.002721  0.000000  0.000245  0.000000  0.000805  0.000000  0.009903 -0.000353
                                 0.000000  0.000000 -0.001525  0.000000  0.000000 -0.021209  0.871054  0.010132 -0.057783 -0.006325
                                -0.001386  0.045443  0.000000  0.039652  0.000000 -0.004981  0.000000 -0.041306  0.000000  0.000220
                                 0.000000  0.000070  0.000000 -0.002922  0.004442  0.000000  0.000000  0.013812  0.000000  0.000000
                                 0.000244  0.000000  0.000000  0.000321  0.000000  0.000000  0.000000  0.004254  0.000000  0.000000
                                 0.000000  0.001437  0.000000  0.000000

   5.1  1.98143    -0.676701    -0.025979  0.468467  0.006801 -0.047883 -0.005739 -0.001389 -0.000540  0.000000 -0.511381  0.000000
                                 0.027131  0.000000  0.134641  0.000000 -0.002866  0.000000 -0.000401  0.000000 -0.001476  0.028811
                                 0.000000  0.000000  0.033599  0.000000  0.000000  0.000575  0.000000  0.000000 -0.005149  0.000000
                                 0.000000  0.000000 -0.016892  0.000000  0.000000  0.000000 -0.014981  0.000000  0.000000 -0.068565
                                 0.031251  0.000096  0.001288  0.000000  0.000111  0.000000 -0.009706  0.000000  0.010186  0.000590
                                 0.000000  0.000000  0.000096  0.000000  0.000000 -0.018010 -0.182903  0.004490 -0.312147 -0.003694
                                -0.000797 -0.150523  0.000000  0.890395  0.000000 -0.043032  0.000000 -0.123466  0.000000  0.000416
                                 0.000000  0.000356  0.000000 -0.002317  0.010012  0.000000  0.000000  0.022971  0.000000  0.000000
                                 0.000436  0.000000  0.000000 -0.001328  0.000000  0.000000  0.000000  0.006244  0.000000  0.000000
                                 0.000000  0.002599  0.000000  0.000000

   6.1  1.96755    -0.554197     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.506615  0.000000 -0.070738
                                 0.000000 -0.127741  0.000000  0.000380  0.000000  0.000343  0.000000 -0.002070  0.000000  0.000000
                                 0.000000 -0.036746  0.000000  0.000000 -0.020720  0.000000  0.000000 -0.000554  0.000000  0.000000
                                -0.001123  0.011072  0.000000  0.000000  0.000000  0.004487  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.001072  0.000000  0.000099  0.000000 -0.003376  0.000000  0.000000
                                 0.000000 -0.000039  0.000000  0.000000  0.003031  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.809577  0.000000 -0.009028  0.000000 -0.022700  0.000000  0.000489  0.000000
                                 0.000308  0.000000  0.018744  0.000000  0.000000  0.000000  0.009769  0.000000  0.000000  0.026672
                                 0.000000  0.000000  0.000394  0.000000  0.000000  0.009932  0.005371  0.000000  0.000000  0.000000
                                 0.002134  0.000000  0.000000  0.000000

   7.1  0.03289     0.663742     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.908328  0.000000 -0.040355
                                 0.000000 -0.253140  0.000000 -0.003627  0.000000  0.000585  0.000000 -0.007731  0.000000  0.000000
                                 0.000000 -0.081465  0.000000  0.000000 -0.057643  0.000000  0.000000 -0.000235  0.000000  0.000000
                                 0.027237  0.043720  0.000000  0.000000  0.000000  0.029044  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.003693  0.000000 -0.016455  0.000000 -0.035586  0.000000  0.000000
                                 0.000000  0.003190  0.000000  0.000000  0.018795  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000 -1.459777  0.000000  0.322073  0.000000  0.706068  0.000000  0.011813  0.000000
                                 0.000053  0.000000  0.060682  0.000000  0.000000  0.000000  0.006509  0.000000  0.000000  0.001936
                                 0.000000  0.000000  0.000397  0.000000  0.000000  0.019823 -0.002086  0.000000  0.000000  0.000000
                                -0.000001  0.000000  0.000000  0.000000

   8.1  0.01788     1.313901     0.227106  1.816279  0.009962  0.628730  0.069938  0.013315  0.233058  0.000000 -1.232626  0.000000
                                -0.337317  0.000000 -0.105903  0.000000  0.014351  0.000000 -0.000320  0.000000  0.045199  0.065554
                                 0.000000  0.000000  0.305206  0.000000  0.000000 -0.000229  0.000000  0.000000  0.071315  0.000000
                                 0.000000  0.000000 -0.011518  0.000000  0.000000  0.000000 -0.091962  0.000000  0.000000 -0.160141
                                 0.025284 -0.005215 -0.125029  0.000000  0.002168  0.000000 -0.002983  0.000000  0.027453 -0.003756
                                 0.000000  0.000000  0.012487  0.000000  0.000000 -0.028827 -0.248386  0.032412 -1.580277 -0.009709
                                -0.002053 -1.233761  0.000000 -1.743063  0.000000  0.398274  0.000000  0.609416  0.000000  0.015105
                                 0.000000  0.000374  0.000000 -0.102086  0.019775  0.000000  0.000000 -0.019035  0.000000  0.000000
                                 0.001206  0.000000  0.000000  0.004157  0.000000  0.000000  0.000000 -0.003255  0.000000  0.000000
                                 0.000000  0.002501  0.000000  0.000000

   9.1  0.01182     1.235702    -0.137738 -0.314587  0.086485 -0.086460 -0.070870 -0.005244 -0.048094  0.000000 -0.481688  0.000000
                                 0.268176  0.000000  0.208286  0.000000  0.002494  0.000000 -0.000444  0.000000 -0.008580  0.025425
                                 0.000000  0.000000  0.062500  0.000000  0.000000 -0.000089  0.000000  0.000000  0.008206  0.000000
                                 0.000000  0.000000  0.000242  0.000000  0.000000  0.000000 -0.026870  0.000000  0.000000 -0.058938
                                -0.015637 -0.033630  0.022205  0.000000  0.000350  0.000000  0.028671  0.000000  0.026103 -0.002380
                                 0.000000  0.000000 -0.005347  0.000000  0.000000 -0.042295 -1.405276 -0.532891  1.794017  0.033562
                                -0.004580  0.407490  0.000000  0.117913  0.000000 -0.104439  0.000000  0.035757  0.000000 -0.002933
                                 0.000000 -0.000072  0.000000  0.049183 -0.013738  0.000000  0.000000  0.030575  0.000000  0.000000
                                -0.000222  0.000000  0.000000  0.095995  0.000000  0.000000  0.000000 -0.005257  0.000000  0.000000
                                 0.000000  0.009466  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2  1.96755    -0.554197     0.506615 -0.070738 -0.127741  0.000380  0.000343 -0.002070  0.000000 -0.036746  0.000000 -0.020720
                                 0.000000 -0.000554  0.000000 -0.001123  0.011072  0.000000  0.000000  0.004487  0.000000  0.000000
                                 0.001072  0.000099 -0.003376  0.000000 -0.000039  0.000000  0.003031  0.809577 -0.009028 -0.022700
                                 0.000489  0.000308  0.018744  0.000000  0.009769  0.000000  0.026672  0.000000  0.000394  0.000000
                                 0.009932  0.005371  0.000000  0.000000  0.002134  0.000000  0.000000

   2.2  0.03289     0.663742     0.908328 -0.040355 -0.253140 -0.003627  0.000585 -0.007731  0.000000 -0.081465  0.000000 -0.057643
                                 0.000000 -0.000235  0.000000  0.027237  0.043720  0.000000  0.000000  0.029044  0.000000  0.000000
                                 0.003693 -0.016455 -0.035586  0.000000  0.003190  0.000000  0.018795 -1.459777  0.322073  0.706068
                                 0.011813  0.000053  0.060682  0.000000  0.006509  0.000000  0.001936  0.000000  0.000397  0.000000
                                 0.019823 -0.002086  0.000000  0.000000 -0.000001  0.000000  0.000000
 

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 2 1 3 2 1 1 2   1 1 2 1 3 2 1 3 4 1   2 1 2 3 1 1 2 3 2 1
                                        2 1 1 1 3 2 2 4 3 4   2 1 3 1 1 2 3 1 2 1   3 1 2 2 1 2 1 1 1 4   3 2 3 1 2 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1

 Natural orbital dump at molpro section                    2140.2    (Orbital set 2)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       65.05       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF
 CPU TIMES  *     47909.91      8.04      4.22      7.11   6071.43      8.01      4.19      7.11   5401.75      7.85      4.22
 REAL TIME  *     48208.08 SEC
 DISK USED  *         2.42 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ECASSCF(12)    =      -100.30323169  HARTREE                         

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J. Werner, P.J. Knowles, 1987


 AQCC calculation, internal factor=   1.00000     external factor=   0.27473


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

 Number of optimized states:  1  Roots:   1
 Number of reference states:  1  Roots:   1

 Reference symmetry:                   1   Singlet 
 Number of electrons:                 14
 Maximum number of shells:             7
 Maximum number of spin couplings:   132

 Reference space:     1589 conf     2744 CSFs
 N elec internal:    12177 conf    28350 CSFs
 N-1 el internal:    15865 conf    62496 CSFs
 N-2 el internal:    13952 conf    90858 CSFs

 Number of electrons in valence space:                     14
 Maximum number of open shell orbitals in reference space:  8
 Maximum number of open shell orbitals in internal spaces: 12


 Number of closed-shell orbitals:   2 (   2   0 )
 Number of active  orbitals:        9 (   7   2 )
 Number of external orbitals:     130 (  85  45 )
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 Coulomb and exchange operators available. No transformation done.

 Number of p-space configurations:   1

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy 
   1        -100.30323169

 Number of blocks in overlap matrix:    24   Smallest eigenvalue:  0.37D-02
 Number of N-2 electron functions:     121
 Number of N-1 electron functions:   62496

 Number of internal configurations:                14532
 Number of singly external configurations:       4080720
 Number of doubly external configurations:        531540
 Total number of contracted configurations:      4626792
 Total number of uncontracted configurations:  399889092

 Diagonal Coupling coefficients finished.               Storage: 4923029 words, CPU-Time:     10.05 seconds.
 Energy denominators for pairs finished in 1 passes.    Storage:  910824 words, CPU-time:      0.02 seconds.

  ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000  -100.30323169     0.00000000    -0.24768873  0.77D-02  0.16D-01    20.66
    2     1     1     1.02800880    -0.26810391  -100.57133560    -0.26810391    -0.01718207  0.54D-03  0.11D-02   245.45
    3     1     1     1.04029950    -0.29011880  -100.59335049    -0.02201489    -0.00653353  0.26D-03  0.68D-03   469.70
    4     1     1     1.05360572    -0.29945564  -100.60268732    -0.00933684    -0.00274457  0.93D-04  0.17D-03   693.78
    5     1     1     1.05967899    -0.30400414  -100.60723583    -0.00454851    -0.00132308  0.67D-04  0.11D-03   918.04
    6     1     1     1.06039364    -0.30580222  -100.60903391    -0.00179808    -0.00059776  0.43D-04  0.26D-04  1142.24
    7     1     1     1.06159836    -0.30657267  -100.60980435    -0.00077045    -0.00030633  0.20D-04  0.14D-04  1366.15
    8     1     1     1.06337317    -0.30696915  -100.61020084    -0.00039649    -0.00014962  0.86D-05  0.85D-05  1590.08
    9     1     1     1.06430496    -0.30717732  -100.61040901    -0.00020817    -0.00007903  0.38D-05  0.47D-05  1814.01
   10     1     1     1.06480572    -0.30728420  -100.61051589    -0.00010688    -0.00004338  0.29D-05  0.18D-05  2037.62
   11     1     1     1.06516806    -0.30733657  -100.61056826    -0.00005237    -0.00002445  0.17D-05  0.10D-05  2261.23
   12     1     1     1.06552509    -0.30736546  -100.61059714    -0.00002889    -0.00001304  0.91D-06  0.57D-06  2484.57
   13     1     1     1.06577311    -0.30738216  -100.61061385    -0.00001670    -0.00000731  0.38D-06  0.34D-06  2707.88
   14     1     1     1.06591164    -0.30739165  -100.61062334    -0.00000949    -0.00000419  0.26D-06  0.19D-06  2930.87
   15     1     1     1.06600179    -0.30739675  -100.61062843    -0.00000509    -0.00000249  0.17D-06  0.98D-07  3153.90
   16     1     1     1.06608701    -0.30739963  -100.61063132    -0.00000288    -0.00000143  0.11D-06  0.54D-07  3376.93
   17     1     1     1.06615752    -0.30740139  -100.61063307    -0.00000175    -0.00000082  0.44D-07  0.35D-07  3599.94
   18     1     1     1.06620308    -0.30740244  -100.61063413    -0.00000105    -0.00000049  0.31D-07  0.23D-07  3822.94
   19     1     1     1.06623451    -0.30740304  -100.61063473    -0.00000060    -0.00000030  0.21D-07  0.11D-07  4045.98
   20     1     1     1.06625922    -0.30740339  -100.61063507    -0.00000035    -0.00000018  0.14D-07  0.64D-08  4269.04
   21     1     1     1.06627922    -0.30740360  -100.61063529    -0.00000022    -0.00000010  0.58D-08  0.44D-08  4492.05
   22     1     1     1.06629423    -0.30740374  -100.61063542    -0.00000013    -0.00000006  0.40D-08  0.28D-08  4715.13
   23     1     1     1.06630638    -0.30740381  -100.61063550    -0.00000008    -0.00000004  0.28D-08  0.14D-08  4938.16
   24     1     1     1.06631460    -0.30740386  -100.61063555    -0.00000005    -0.00000002  0.18D-08  0.87D-09  5161.21
   25     1     1     1.06632084    -0.30740389  -100.61063558    -0.00000003    -0.00000001  0.85D-09  0.61D-09  5384.30
   26     1     1     1.06632608    -0.30740391  -100.61063559    -0.00000002    -0.00000001  0.57D-09  0.35D-09  5607.37
   27     1     1     1.06633063    -0.30740392  -100.61063561    -0.00000001    -0.00000001  0.39D-09  0.21D-09  5830.45
   28     1     1     1.06633352    -0.30740393  -100.61063561    -0.00000001     0.00000000  0.26D-09  0.13D-09  6053.51
   29     1     1     1.06633568    -0.30740393  -100.61063562     0.00000000     0.00000000  0.13D-09  0.86D-10  6276.57
   30     1     1     1.06633766    -0.30740393  -100.61063562     0.00000000     0.00000000  0.88D-10  0.49D-10  6499.67
   31     1     1     1.06633931    -0.30740394  -100.61063562     0.00000000     0.00000000  0.57D-10  0.31D-10  6722.72


 =====================================
 Analysis of CPU times by interactions
 =====================================

       I      S      P

 I   0.8%
 S   1.7%  26.0%
 P   1.6%  61.9%   5.1%

 Initialization:   0.2%
 Other:            2.7%

 Total CPU:     6722.7 seconds
 =====================================



 Reference coefficients greater than 0.0500000
 =============================================
 22222200020           0.9431554
 22222/\00/\          -0.0994072
 22222200002          -0.0828542
 22222020020          -0.0828542
 2222/20\0/\          -0.0654298



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

 Coefficient of reference function:   C(0) = 0.96783023 (fixed)   0.96832420 (relaxed)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.00116628   -0.00106423   -0.00139579
 Singles      0.01805889   -0.06073610   -0.06107566
 Pairs        0.04835780   -0.24560347   -0.24493249
 Total        1.06758297   -0.30740380   -0.30740394
 +++++++++++++++++++++++++++++++++++++++++++++++++++

 ACPF density matrix scaling factor=   1.047253


 Reference energy                    -100.30323169
 Nuclear energy                        22.46598639
 Kinetic energy                       100.78115327
 One electron energy                 -181.11896635
 Two electron energy                   58.04234434
 Virial quotient                       -0.99830804
 Correlation energy                    -0.30740394
 !AQCC STATE 1.1 Energy              -100.610635621195
 !AQCC STATE 1.1 Dipole moment          0.00000000     0.00000000     0.96117469
 Dipole moment /Debye                   0.00000000     0.00000000     2.44290236


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       65.05       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI
 CPU TIMES  *     54652.37   6742.44      8.04      4.22      7.11   6071.43      8.01      4.19      7.11   5401.75      7.85
 REAL TIME  *     54987.66 SEC
 DISK USED  *         2.64 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING EAQCC(12)      =      -100.61063562  AU                              

 DO IR1                 =        13.00000000   

 DO IR2                 =         1.00000000   
 SETTING I              =        13.00000000                                  
 SETTING R1(13)         =         3.00000000                                  
 SETTING R2(13)         =         2.10000000                                  
 SETTING THETA(13)      =       180.00000000                                  


 Recomputing integrals since geometry changed

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: Linear
 User-specified symmetry elements: X
 Symmetry elements: X
 Rotational constants:      39.2139388     39.2139388      0.0000000 GHz

 Point group  Cs  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  B       5.00    0.000000000    0.000000000    1.099131693
   2  H       1.00    0.000000000    0.000000000    4.099131693
   3  O       8.00    0.000000000    0.000000000   -1.000868307

 Bond lengths in Bohr (Angstrom)

 1-2  3.000000000  1-3  2.100000000
     (1.587531627)     (1.111272139)

 Bond angles

  2-1-3  180.00000000

 NUCLEAR CHARGE:                   14
 NUMBER OF PRIMITIVE AOS:         189
 NUMBER OF SYMMETRY AOS:          167
 NUMBER OF CONTRACTIONS:          141   (  94A'  +  47A"  )
 NUMBER OF CORE ORBITALS:           2   (   2A'  +   0A"  )
 NUMBER OF VALENCE ORBITALS:        9   (   7A'  +   2A"  )


 NUCLEAR REPULSION ENERGY   22.28291317

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 2 1 2   1 2 1 2 1 2 1 2 1 1   3 2 1 3 2 1 3 2 1 3   2 2 1 4 3 2 1 4 3 1
                                        1 1 1 2 1 2 1 2 1 1   3 2 1 3 2 1 1 1 1 1   1 1 2 1 2 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2
                                        1 3 2 1 3 2 2 1 4 3   2 1 4 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2   1 1 1 2 1 2 1 1 1 1   1 1 1 2 1 2 1 2 1 2
                                        1 1 3 2 1 3 2

 Eigenvalues of metric

         1 0.769E-04 0.197E-03 0.570E-03 0.106E-02 0.110E-02 0.197E-02 0.263E-02 0.381E-02
         2 0.106E-02 0.797E-02 0.104E-01 0.167E-01 0.262E-01 0.398E-01 0.488E-01 0.719E-01
 

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

     60.555 MB (compressed) written to integral file ( 22.6%)

     Node minimum: 60.555 MB, node maximum: 60.555 MB
 

 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   25716661.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   2  SEGMENT LENGTH:   15991891      RECORD LENGTH: 524288

 Memory used in sort:      16.55 MW

 SORT1 READ    33388028. AND WROTE    10001921. INTEGRALS IN     30 RECORDS. CPU TIME:     0.94 SEC, REAL TIME:     1.15 SEC
 SORT2 READ    10001921. AND WROTE    25716661. INTEGRALS IN    231 RECORDS. CPU TIME:     1.27 SEC, REAL TIME:     1.48 SEC

 Node minimum:    25716661.  Node maximum:    25716661. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       56.05       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC
 CPU TIMES  *     54659.47      7.09   6742.44      8.04      4.22      7.11   6071.43      8.01      4.19      7.11   5401.75
 REAL TIME  *     54995.28 SEC
 DISK USED  *         2.64 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:       7+    7-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 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) 



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

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -100.14226190    117.361796   0.000000   0.000000   1.118843    0
    2      0.000D+00      0.698D-03      -100.14292529    117.347223   0.000000   0.000000   1.127597    1
    3      0.249D-02      0.126D-03      -100.14295604    117.290814   0.000000   0.000000   1.113352    2
    4      0.402D-03      0.683D-04      -100.14296093    117.316739   0.000000   0.000000   1.115110    3
    5      0.914D-04      0.176D-04      -100.14296159    117.309772   0.000000   0.000000   1.112324    4
    6      0.439D-04      0.192D-05      -100.14296160    117.309725   0.000000   0.000000   1.111837    5
    7      0.942D-05      0.598D-06      -100.14296160    117.309685   0.000000   0.000000   1.111787    0
 
 Final occupancy:   6   1
 
 !RHF STATE 1.1 Energy               -100.142961603065
 Nuclear energy                        22.28291317
 One-electron energy                 -181.08071741
 Two-electron energy                   58.65484264
 Virial quotient                       -0.99946063
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000     1.11178710
 Dipole moment /Debye                   0.00000000     0.00000000     2.82569586

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


   Orb  Occ    Energy  Couls-En    Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1   2   -20.5574  -55.0569 -0.003427 -0.015466  0.002682  0.001411 -0.001683 -0.000074 -0.000965  0.000000 -0.002402  0.000000
                                 0.006623  0.000000  0.001804  0.000000  0.000099  0.000000  0.000001  0.000000 -0.000285  0.000344
                                 0.000000  0.000000 -0.000038  0.000000  0.000000  0.000012  0.000000  0.000000 -0.000225  0.000000
                                 0.000000  0.000000  0.000091  0.000000  0.000000  0.000000 -0.000554  0.000000  0.000000  0.000299
                                -0.000404 -0.000668  0.000531  0.000000 -0.000064  0.000000  0.000615  0.000000  0.000558 -0.000065
                                 0.000000  0.000000 -0.000251  0.000000  0.000000  0.997884 -0.007174  0.003535  0.013943 -0.001171
                                 0.000015  0.005169  0.000000  0.003076  0.000000 -0.002420  0.000000  0.006279  0.000000  0.000350
                                 0.000000  0.000006  0.000000  0.001197  0.000269  0.000000  0.000000 -0.000135  0.000000  0.000000
                                -0.000022  0.000000  0.000000  0.001953  0.000000  0.000000  0.000000 -0.000073  0.000000  0.000000
                                 0.000000  0.000064  0.000000  0.000000

   2.1   2    -7.6527  -24.2296  0.993379 -0.023230  0.007434  0.009660 -0.002538 -0.000867  0.001714  0.000000  0.005950  0.000000
                                -0.000881  0.000000 -0.008089  0.000000  0.000718  0.000000 -0.000010  0.000000  0.000595  0.000310
                                 0.000000  0.000000 -0.002997  0.000000  0.000000 -0.000049  0.000000  0.000000  0.000756  0.000000
                                 0.000000  0.000000 -0.000713  0.000000  0.000000  0.000000 -0.000792  0.000000  0.000000 -0.000207
                                 0.003072  0.005686 -0.000832  0.000000  0.000033  0.000000 -0.001700  0.000000 -0.002175  0.000020
                                 0.000000  0.000000  0.000307  0.000000  0.000000 -0.001155  0.002378 -0.000131  0.010425 -0.000285
                                -0.000002 -0.006449  0.000000  0.003498  0.000000  0.001866  0.000000  0.004729  0.000000  0.000045
                                 0.000000  0.000010  0.000000 -0.000855  0.000850  0.000000  0.000000  0.001951  0.000000  0.000000
                                 0.000001  0.000000  0.000000  0.000740  0.000000  0.000000  0.000000  0.001002  0.000000  0.000000
                                 0.000000  0.000180  0.000000  0.000000

   3.1   2    -1.3729  -11.1656 -0.053300  0.283792  0.013303 -0.088915 -0.013538 -0.002616 -0.009025  0.000000 -0.368208  0.000000
                                 0.074862  0.000000  0.130583  0.000000 -0.003026  0.000000 -0.000366  0.000000 -0.001067  0.031110
                                 0.000000  0.000000  0.025275  0.000000  0.000000  0.000637  0.000000  0.000000 -0.006194  0.000000
                                 0.000000  0.000000 -0.011831  0.000000  0.000000  0.000000 -0.008071  0.000000  0.000000  0.001770
                                 0.010299 -0.006406  0.003542  0.000000 -0.000506  0.000000 -0.003964  0.000000  0.007400  0.000308
                                 0.000000  0.000000 -0.000819  0.000000  0.000000 -0.019115  0.825044  0.003462 -0.114926 -0.005456
                                -0.001284  0.008922  0.000000  0.203551  0.000000 -0.009923  0.000000 -0.054184  0.000000  0.000309
                                 0.000000  0.000145  0.000000 -0.004374  0.006648  0.000000  0.000000  0.018515  0.000000  0.000000
                                 0.000333  0.000000  0.000000  0.001125  0.000000  0.000000  0.000000  0.005314  0.000000  0.000000
                                 0.000000  0.002178  0.000000  0.000000

   4.1   2    -0.6519   -9.1777 -0.010972  0.540728 -0.002685 -0.051316 -0.001749 -0.000623  0.000978  0.000000 -0.344762  0.000000
                                 0.008940  0.000000  0.081272  0.000000 -0.002038  0.000000 -0.000265  0.000000 -0.000353  0.028677
                                 0.000000  0.000000  0.041037  0.000000  0.000000  0.000494  0.000000  0.000000 -0.002821  0.000000
                                 0.000000  0.000000 -0.012702  0.000000  0.000000  0.000000 -0.011151  0.000000  0.000000  0.089102
                                 0.008896  0.000446  0.001755  0.000000 -0.001278  0.000000 -0.013249  0.000000 -0.002609  0.001261
                                 0.000000  0.000000  0.002025  0.000000  0.000000 -0.010361 -0.370894  0.004759 -0.297101 -0.003095
                                -0.000614 -0.142697  0.000000  0.828089  0.000000 -0.029389  0.000000 -0.114705  0.000000  0.000525
                                 0.000000  0.000339  0.000000 -0.007327  0.009220  0.000000  0.000000  0.018436  0.000000  0.000000
                                 0.000378  0.000000  0.000000 -0.002858  0.000000  0.000000  0.000000  0.005020  0.000000  0.000000
                                 0.000000  0.001972  0.000000  0.000000

   5.1   2    -0.5538   -8.7115  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.487786  0.000000 -0.078949
                                 0.000000 -0.131088  0.000000  0.000388  0.000000  0.000339  0.000000 -0.002262  0.000000  0.000000
                                 0.000000 -0.037906  0.000000  0.000000 -0.018275  0.000000  0.000000 -0.000569  0.000000  0.000000
                                 0.001247  0.011367  0.000000  0.000000  0.000000  0.003852  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.000858  0.000000  0.000052  0.000000 -0.003740  0.000000  0.000000
                                 0.000000  0.000172  0.000000  0.000000  0.002931  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.791333  0.000000  0.006454  0.000000  0.003608  0.000000  0.000816  0.000000
                                 0.000327  0.000000  0.023191  0.000000  0.000000  0.000000  0.010289  0.000000  0.000000  0.028513
                                 0.000000  0.000000  0.000402  0.000000  0.000000  0.012164  0.005672  0.000000  0.000000  0.000000
                                 0.002234  0.000000  0.000000  0.000000

   6.1   2    -0.5429   -5.3731  0.003613 -0.368231  0.017119 -0.018455  0.000274 -0.000425 -0.004666  0.000000 -0.501141  0.000000
                                -0.002587  0.000000  0.164394  0.000000 -0.001382  0.000000 -0.000361  0.000000 -0.003725 -0.005447
                                 0.000000  0.000000 -0.019019  0.000000  0.000000  0.000011  0.000000  0.000000  0.002017  0.000000
                                 0.000000  0.000000 -0.012271  0.000000  0.000000  0.000000 -0.005971  0.000000  0.000000 -0.640697
                                 0.062763  0.015266 -0.002210  0.000000  0.006884  0.000000  0.014481  0.000000  0.030364 -0.002099
                                 0.000000  0.000000 -0.000076  0.000000  0.000000 -0.004367 -0.005111  0.003454 -0.073655 -0.001716
                                -0.000285  0.037557  0.000000  0.221370  0.000000 -0.008291  0.000000 -0.035693  0.000000  0.000156
                                 0.000000  0.000091  0.000000  0.021952  0.003450  0.000000  0.000000  0.008561  0.000000  0.000000
                                 0.000148  0.000000  0.000000 -0.002416  0.000000  0.000000  0.000000  0.002886  0.000000  0.000000
                                 0.000000  0.000159  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2   2    -0.5538   -8.7115  0.487786 -0.078949 -0.131088  0.000388  0.000339 -0.002262  0.000000 -0.037906  0.000000 -0.018275
                                 0.000000 -0.000569  0.000000  0.001247  0.011367  0.000000  0.000000  0.003852  0.000000  0.000000
                                 0.000858  0.000052 -0.003740  0.000000  0.000172  0.000000  0.002931  0.791333  0.006454  0.003608
                                 0.000816  0.000327  0.023191  0.000000  0.010289  0.000000  0.028513  0.000000  0.000402  0.000000
                                 0.012164  0.005672  0.000000  0.000000  0.002234  0.000000  0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       56.06       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT
 CPU TIMES  *     54663.66      4.19      7.09   6742.44      8.04      4.22      7.11   6071.43      8.01      4.19      7.11
 REAL TIME  *     54999.59 SEC
 DISK USED  *         2.64 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ESCF(13)       =      -100.14296160  AU                              

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals:  2 (  2  0 )
 Number of active  orbitals:       9 (  7  2 )
 Number of external orbitals:    130 ( 85 45 )

 State symmetry 1

 Number of electrons:    10    Spin symmetry=Singlet   Space symmetry=1
 Number of states:        1
 Number of CSFs:       2744   (8036 determinants, 15876 intermediate states)

 Iteration controls:
             1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
 DIAGCI      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 WERNER      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 INTERNAL    F  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 2 1 3 2 1 1 2   1 1 2 1 3 2 1 3 4 1   2 1 2 3 1 1 2 3 2 1
                                        2 1 1 1 3 2 2 4 3 4   2 1 3 1 1 2 3 1 2 1   3 1 2 2 1 2 1 1 1 4   3 2 3 1 2 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 1   2 3 1 1 2 1 2 1 1 2   1 1 3 2 3 1 2 1 2 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Wavefunction dump at record             2140.2

 Convergence thresholds  0.10E-01 (gradient)  0.10E-05 (energy)  0.10E-02 (step length)

 Number of orbital rotations:     869     (  14 Core/Active  170 Core/Virtual   0 Active/Active  685 Active/Virtual)
 Total number of variables:      8905


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   60   23    0    -100.28404851    -100.28472617   -0.00067765    0.05496948 0.00004875 0.00025422  0.23D-01      2.27
   2   43   18    0    -100.28472795    -100.28472803   -0.00000008    0.00033310 0.00000004 0.00005836  0.14D-02      4.42
   3   22   15    0    -100.28472803    -100.28472803    0.00000000    0.00000758 0.00000202 0.00001268  0.20D-03      6.36

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.94D-06

 
 First order charge density matrix for state 1.1 saved on record  2140.2 (density set 1)

 Results for state 1.1
 =====================

 !MCSCF STATE 1.1 Energy             -100.284728027402
 Nuclear energy                        22.28291317
 Kinetic energy                       100.45064459
 One electron energy                 -180.94075180
 Two electron energy                   58.37311060
 Virial ratio                           1.99834828

 !MCSCF STATE 1.1 Dipole moment         0.00000000     0.00000000     0.95276310
 Dipole moment /Debye                   0.00000000     0.00000000     2.42152363


 NATURAL ORBITALS                                        
 ================                                        

   Orb     Occ        Energy       Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1  2.00000   -18.928737    -0.069006 -0.150284  0.006774 -0.000093 -0.000958 -0.000021 -0.002333  0.000000 -0.109602  0.000000
                                 0.003453  0.000000  0.038294  0.000000 -0.000151  0.000000 -0.000072  0.000000 -0.001308 -0.003317
                                 0.000000  0.000000 -0.007664  0.000000  0.000000 -0.000023  0.000000  0.000000  0.000561  0.000000
                                 0.000000  0.000000 -0.002346  0.000000  0.000000  0.000000 -0.001332  0.000000  0.000000 -0.179787
                                 0.015869  0.002976 -0.000280  0.000000  0.001871  0.000000  0.005319  0.000000  0.008730 -0.000693
                                 0.000000  0.000000 -0.000336  0.000000  0.000000  0.955319 -0.006642  0.004483  0.012135 -0.001229
                                -0.000083  0.022594  0.000000  0.011581  0.000000 -0.002900  0.000000  0.003902  0.000000  0.000312
                                 0.000000  0.000007  0.000000  0.007646  0.000444  0.000000  0.000000  0.000561  0.000000  0.000000
                                -0.000008  0.000000  0.000000  0.001321  0.000000  0.000000  0.000000  0.000243  0.000000  0.000000
                                 0.000000 -0.000072  0.000000  0.000000

   2.1  2.00000    -7.473084     0.982516 -0.099085  0.010296  0.008870 -0.002144 -0.000874  0.000989  0.000000 -0.055332  0.000000
                                -0.002313  0.000000  0.012575  0.000000  0.000526  0.000000 -0.000052  0.000000  0.000031 -0.001567
                                 0.000000  0.000000 -0.007375  0.000000  0.000000 -0.000051  0.000000  0.000000  0.001190  0.000000
                                 0.000000  0.000000 -0.002170  0.000000  0.000000  0.000000 -0.001274  0.000000  0.000000 -0.101468
                                 0.012352  0.007924 -0.001305  0.000000  0.001117  0.000000  0.000891  0.000000  0.002377 -0.000335
                                 0.000000  0.000000  0.000254  0.000000  0.000000  0.023895  0.000740  0.000454  0.009748 -0.000440
                                -0.000015  0.003048  0.000000  0.008146  0.000000  0.001229  0.000000  0.003465  0.000000  0.000051
                                 0.000000  0.000011  0.000000  0.002732  0.000968  0.000000  0.000000  0.002233  0.000000  0.000000
                                 0.000007  0.000000  0.000000  0.000381  0.000000  0.000000  0.000000  0.001193  0.000000  0.000000
                                 0.000000  0.000072  0.000000  0.000000

   3.1  1.99972    -2.341133     0.130888  0.463973 -0.013820  0.002930 -0.002788 -0.000147  0.004130  0.000000  0.351971  0.000000
                                 0.013043  0.000000 -0.119549  0.000000  0.000741  0.000000  0.000241  0.000000  0.003290  0.013033
                                 0.000000  0.000000  0.026662  0.000000  0.000000  0.000136  0.000000  0.000000 -0.002907  0.000000
                                 0.000000  0.000000  0.007984  0.000000  0.000000  0.000000  0.002354  0.000000  0.000000  0.608527
                                -0.054934 -0.012927  0.003025  0.000000 -0.006566  0.000000 -0.015853  0.000000 -0.027223  0.002134
                                 0.000000  0.000000  0.000230  0.000000  0.000000  0.286199 -0.003574 -0.000919  0.002814  0.000063
                                 0.000000 -0.059441  0.000000 -0.012394  0.000000  0.000533  0.000000  0.006845  0.000000  0.000088
                                 0.000000  0.000003  0.000000 -0.021485 -0.000475  0.000000  0.000000 -0.002025  0.000000  0.000000
                                -0.000033  0.000000  0.000000  0.002517  0.000000  0.000000  0.000000 -0.001048  0.000000  0.000000
                                 0.000000  0.000539  0.000000  0.000000

   4.1  1.98829    -1.344148    -0.044685  0.165541  0.012722 -0.082872 -0.011053 -0.002245 -0.007858  0.000000 -0.310342  0.000000
                                 0.064884  0.000000  0.117158  0.000000 -0.002510  0.000000 -0.000315  0.000000 -0.000544  0.023170
                                 0.000000  0.000000  0.015575  0.000000  0.000000  0.000505  0.000000  0.000000 -0.003935  0.000000
                                 0.000000  0.000000 -0.008829  0.000000  0.000000  0.000000 -0.005090  0.000000  0.000000 -0.047230
                                 0.010622 -0.005456  0.002048  0.000000  0.000169  0.000000 -0.000397  0.000000  0.008212 -0.000113
                                 0.000000  0.000000 -0.000997  0.000000  0.000000 -0.021226  0.871318  0.010257 -0.059498 -0.006359
                                -0.001391  0.044271  0.000000  0.037174  0.000000 -0.005289  0.000000 -0.042221  0.000000  0.000213
                                 0.000000  0.000069  0.000000 -0.002718  0.004406  0.000000  0.000000  0.013668  0.000000  0.000000
                                 0.000243  0.000000  0.000000  0.000146  0.000000  0.000000  0.000000  0.004226  0.000000  0.000000
                                 0.000000  0.001452  0.000000  0.000000

   5.1  1.98137    -0.679535    -0.026060  0.473167  0.007598 -0.060300 -0.005844 -0.001385 -0.002267  0.000000 -0.511775  0.000000
                                 0.034902  0.000000  0.138241  0.000000 -0.002826  0.000000 -0.000396  0.000000 -0.001944  0.029257
                                 0.000000  0.000000  0.033988  0.000000  0.000000  0.000575  0.000000  0.000000 -0.005560  0.000000
                                 0.000000  0.000000 -0.015801  0.000000  0.000000  0.000000 -0.013219  0.000000  0.000000 -0.067760
                                 0.023868  0.001481  0.002033  0.000000  0.000266  0.000000 -0.008736  0.000000  0.007679  0.000657
                                 0.000000  0.000000  0.000894  0.000000  0.000000 -0.017618 -0.179126  0.004148 -0.307852 -0.003532
                                -0.000764 -0.143432  0.000000  0.890065  0.000000 -0.042599  0.000000 -0.123742  0.000000  0.000412
                                 0.000000  0.000356  0.000000 -0.001689  0.010076  0.000000  0.000000  0.022784  0.000000  0.000000
                                 0.000436  0.000000  0.000000 -0.001473  0.000000  0.000000  0.000000  0.006236  0.000000  0.000000
                                 0.000000  0.002492  0.000000  0.000000

   6.1  1.96752    -0.556185     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.509715  0.000000 -0.073615
                                 0.000000 -0.129754  0.000000  0.000363  0.000000  0.000341  0.000000 -0.002020  0.000000  0.000000
                                 0.000000 -0.036736  0.000000  0.000000 -0.021900  0.000000  0.000000 -0.000554  0.000000  0.000000
                                -0.001287  0.010381  0.000000  0.000000  0.000000  0.004397  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.000882  0.000000  0.000723  0.000000 -0.002212  0.000000  0.000000
                                 0.000000  0.000065  0.000000  0.000000  0.002279  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.809511  0.000000 -0.008527  0.000000 -0.023111  0.000000  0.000501  0.000000
                                 0.000308  0.000000  0.018404  0.000000  0.000000  0.000000  0.009784  0.000000  0.000000  0.027089
                                 0.000000  0.000000  0.000396  0.000000  0.000000  0.009975  0.005413  0.000000  0.000000  0.000000
                                 0.002249  0.000000  0.000000  0.000000

   7.1  0.03292     0.661907     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.915207  0.000000 -0.055960
                                 0.000000 -0.261405  0.000000 -0.003694  0.000000  0.000581  0.000000 -0.007521  0.000000  0.000000
                                 0.000000 -0.080318  0.000000  0.000000 -0.061992  0.000000  0.000000 -0.000239  0.000000  0.000000
                                 0.026291  0.038819  0.000000  0.000000  0.000000  0.027058  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.003179  0.000000 -0.010011  0.000000 -0.028422  0.000000  0.000000
                                 0.000000  0.002187  0.000000  0.000000  0.014983  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000 -1.460447  0.000000  0.325559  0.000000  0.709703  0.000000  0.011904  0.000000
                                 0.000050  0.000000  0.060598  0.000000  0.000000  0.000000  0.006367  0.000000  0.000000  0.004981
                                 0.000000  0.000000  0.000403  0.000000  0.000000  0.021037 -0.001843  0.000000  0.000000  0.000000
                                 0.000854  0.000000  0.000000  0.000000

   8.1  0.01794     1.306284     0.228296  1.830538  0.014012  0.561936  0.069963  0.013554  0.205427  0.000000 -1.223947  0.000000
                                -0.347999  0.000000 -0.104500  0.000000  0.014181  0.000000 -0.000312  0.000000  0.040791  0.066567
                                 0.000000  0.000000  0.298624  0.000000  0.000000 -0.000229  0.000000  0.000000  0.065576  0.000000
                                 0.000000  0.000000 -0.013888  0.000000  0.000000  0.000000 -0.089476  0.000000  0.000000 -0.158940
                                 0.025552  0.019208 -0.105009  0.000000  0.001230  0.000000 -0.006126  0.000000  0.016377 -0.001795
                                 0.000000  0.000000  0.012824  0.000000  0.000000 -0.030102 -0.255866  0.032970 -1.570463 -0.010153
                                -0.002162 -1.197916  0.000000 -1.740358  0.000000  0.394789  0.000000  0.603970  0.000000  0.015034
                                 0.000000  0.000372  0.000000 -0.098836  0.019641  0.000000  0.000000 -0.019135  0.000000  0.000000
                                 0.001212  0.000000  0.000000  0.003102  0.000000  0.000000  0.000000 -0.003304  0.000000  0.000000
                                 0.000000  0.002552  0.000000  0.000000

   9.1  0.01179     1.236772    -0.138759 -0.320931  0.089775 -0.100877 -0.071468 -0.005230 -0.039643  0.000000 -0.479409  0.000000
                                 0.251650  0.000000  0.199511  0.000000  0.002379  0.000000 -0.000445  0.000000 -0.007067  0.025538
                                 0.000000  0.000000  0.057967  0.000000  0.000000 -0.000085  0.000000  0.000000  0.009097  0.000000
                                 0.000000  0.000000 -0.001717  0.000000  0.000000  0.000000 -0.029487  0.000000  0.000000 -0.055337
                                -0.001525 -0.024139  0.016986  0.000000 -0.000192  0.000000  0.022369  0.000000  0.023609 -0.001925
                                 0.000000  0.000000 -0.006723  0.000000  0.000000 -0.042595 -1.407054 -0.533654  1.790571  0.033431
                                -0.004584  0.403707  0.000000  0.121155  0.000000 -0.106638  0.000000  0.031013  0.000000 -0.002976
                                 0.000000 -0.000074  0.000000  0.050829 -0.013869  0.000000  0.000000  0.030644  0.000000  0.000000
                                -0.000222  0.000000  0.000000  0.094624  0.000000  0.000000  0.000000 -0.005227  0.000000  0.000000
                                 0.000000  0.009441  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2  1.96752    -0.556185     0.509715 -0.073615 -0.129754  0.000363  0.000341 -0.002020  0.000000 -0.036736  0.000000 -0.021900
                                 0.000000 -0.000554  0.000000 -0.001287  0.010381  0.000000  0.000000  0.004397  0.000000  0.000000
                                 0.000882  0.000723 -0.002212  0.000000  0.000065  0.000000  0.002279  0.809511 -0.008527 -0.023111
                                 0.000501  0.000308  0.018404  0.000000  0.009784  0.000000  0.027089  0.000000  0.000396  0.000000
                                 0.009975  0.005413  0.000000  0.000000  0.002249  0.000000  0.000000

   2.2  0.03292     0.661907     0.915207 -0.055960 -0.261405 -0.003694  0.000581 -0.007521  0.000000 -0.080318  0.000000 -0.061992
                                 0.000000 -0.000239  0.000000  0.026291  0.038819  0.000000  0.000000  0.027058  0.000000  0.000000
                                 0.003179 -0.010011 -0.028422  0.000000  0.002187  0.000000  0.014983 -1.460447  0.325559  0.709703
                                 0.011904  0.000050  0.060598  0.000000  0.006367  0.000000  0.004981  0.000000  0.000403  0.000000
                                 0.021037 -0.001843  0.000000  0.000000  0.000854  0.000000  0.000000
 

 Natural orbital dump at molpro section                    2140.2    (Orbital set 2)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       64.54       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF
 CPU TIMES  *     54671.55      7.88      4.19      7.09   6742.44      8.04      4.22      7.11   6071.43      8.01      4.19
 REAL TIME  *     55008.10 SEC
 DISK USED  *         2.64 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ECASSCF(13)    =      -100.28472803  HARTREE                         

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J. Werner, P.J. Knowles, 1987


 AQCC calculation, internal factor=   1.00000     external factor=   0.27473


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

 Number of optimized states:  1  Roots:   1
 Number of reference states:  1  Roots:   1

 Reference symmetry:                   1   Singlet 
 Number of electrons:                 14
 Maximum number of shells:             7
 Maximum number of spin couplings:   132

 Reference space:     1589 conf     2744 CSFs
 N elec internal:    12177 conf    28350 CSFs
 N-1 el internal:    15865 conf    62496 CSFs
 N-2 el internal:    13952 conf    90858 CSFs

 Number of electrons in valence space:                     14
 Maximum number of open shell orbitals in reference space:  8
 Maximum number of open shell orbitals in internal spaces: 12


 Number of closed-shell orbitals:   2 (   2   0 )
 Number of active  orbitals:        9 (   7   2 )
 Number of external orbitals:     130 (  85  45 )
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 Coulomb and exchange operators available. No transformation done.

 Number of p-space configurations:   1

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy 
   1        -100.28472803

 Number of blocks in overlap matrix:    24   Smallest eigenvalue:  0.37D-02
 Number of N-2 electron functions:     121
 Number of N-1 electron functions:   62496

 Number of internal configurations:                14532
 Number of singly external configurations:       4080720
 Number of doubly external configurations:        531540
 Total number of contracted configurations:      4626792
 Total number of uncontracted configurations:  399889092

 Diagonal Coupling coefficients finished.               Storage: 4923029 words, CPU-Time:     10.06 seconds.
 Energy denominators for pairs finished in 1 passes.    Storage:  910824 words, CPU-time:      0.02 seconds.

  ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000  -100.28472803     0.00000000    -0.24706011  0.77D-02  0.16D-01    20.67
    2     1     1     1.02784834    -0.26714854  -100.55187657    -0.26714854    -0.01729689  0.54D-03  0.11D-02   245.44
    3     1     1     1.04024866    -0.28934369  -100.57407172    -0.02219515    -0.00682675  0.27D-03  0.72D-03   469.70
    4     1     1     1.05432476    -0.29926849  -100.58399651    -0.00992480    -0.00309648  0.10D-03  0.20D-03   693.78
    5     1     1     1.06155657    -0.30453539  -100.58926342    -0.00526691    -0.00161658  0.80D-04  0.13D-03   918.34
    6     1     1     1.06265769    -0.30677358  -100.59150161    -0.00223819    -0.00077897  0.55D-04  0.34D-04  1142.56
    7     1     1     1.06431242    -0.30779826  -100.59252628    -0.00102467    -0.00043059  0.28D-04  0.19D-04  1366.47
    8     1     1     1.06672814    -0.30836518  -100.59309321    -0.00056692    -0.00022752  0.13D-04  0.13D-04  1590.40
    9     1     1     1.06810758    -0.30868707  -100.59341510    -0.00032189    -0.00012908  0.60D-05  0.79D-05  1814.31
   10     1     1     1.06891335    -0.30886330  -100.59359133    -0.00017623    -0.00007492  0.50D-05  0.32D-05  2037.97
   11     1     1     1.06949983    -0.30895458  -100.59368260    -0.00009127    -0.00004446  0.31D-05  0.19D-05  2261.55
   12     1     1     1.07007824    -0.30900781  -100.59373583    -0.00005323    -0.00002528  0.18D-05  0.11D-05  2484.84
   13     1     1     1.07050232    -0.30904056  -100.59376859    -0.00003276    -0.00001503  0.78D-06  0.71D-06  2708.44
   14     1     1     1.07075731    -0.30906024  -100.59378826    -0.00001967    -0.00000904  0.56D-06  0.42D-06  2931.47
   15     1     1     1.07092896    -0.30907133  -100.59379936    -0.00001110    -0.00000569  0.39D-06  0.22D-06  3154.75
   16     1     1     1.07108812    -0.30907791  -100.59380594    -0.00000658    -0.00000336  0.24D-06  0.13D-06  3377.75
   17     1     1     1.07122311    -0.30908206  -100.59381009    -0.00000415    -0.00000200  0.11D-06  0.87D-07  3600.75
   18     1     1     1.07131324    -0.30908466  -100.59381268    -0.00000260    -0.00000128  0.78D-07  0.60D-07  3823.81
   19     1     1     1.07137670    -0.30908620  -100.59381423    -0.00000155    -0.00000080  0.55D-07  0.30D-07  4046.85
   20     1     1     1.07142813    -0.30908714  -100.59381517    -0.00000094    -0.00000050  0.37D-07  0.18D-07  4269.84
   21     1     1     1.07147081    -0.30908775  -100.59381578    -0.00000061    -0.00000030  0.17D-07  0.13D-07  4492.91
   22     1     1     1.07150315    -0.30908814  -100.59381617    -0.00000039    -0.00000020  0.12D-07  0.87D-08  4715.97
   23     1     1     1.07152961    -0.30908838  -100.59381641    -0.00000024    -0.00000012  0.88D-08  0.45D-08  4939.03
   24     1     1     1.07154831    -0.30908853  -100.59381656    -0.00000015    -0.00000008  0.60D-08  0.29D-08  5162.10
   25     1     1     1.07156290    -0.30908863  -100.59381666    -0.00000010    -0.00000005  0.30D-08  0.21D-08  5385.16
   26     1     1     1.07157527    -0.30908869  -100.59381672    -0.00000006    -0.00000003  0.20D-08  0.13D-08  5608.24
   27     1     1     1.07158609    -0.30908873  -100.59381676    -0.00000004    -0.00000002  0.15D-08  0.77D-09  5831.29
   28     1     1     1.07159327    -0.30908876  -100.59381679    -0.00000003    -0.00000001  0.10D-08  0.50D-09  6054.34
   29     1     1     1.07159874    -0.30908877  -100.59381680    -0.00000002    -0.00000001  0.53D-09  0.36D-09  6277.42
   30     1     1     1.07160380    -0.30908879  -100.59381681    -0.00000001    -0.00000001  0.37D-09  0.21D-09  6500.51
   31     1     1     1.07160809    -0.30908879  -100.59381682    -0.00000001     0.00000000  0.25D-09  0.14D-09  6723.59
   32     1     1     1.07161091    -0.30908880  -100.59381682     0.00000000     0.00000000  0.18D-09  0.90D-10  6946.67
   33     1     1     1.07161312    -0.30908880  -100.59381683     0.00000000     0.00000000  0.97D-10  0.60D-10  7169.76
   34     1     1     1.07161524    -0.30908880  -100.59381683     0.00000000     0.00000000  0.68D-10  0.37D-10  7392.87
   35     1     1     1.07161697    -0.30908880  -100.59381683     0.00000000     0.00000000  0.44D-10  0.25D-10  7615.95


 =====================================
 Analysis of CPU times by interactions
 =====================================

       I      S      P

 I   0.8%
 S   1.7%  26.0%
 P   1.6%  61.9%   5.1%

 Initialization:   0.2%
 Other:            2.7%

 Total CPU:     7615.9 seconds
 =====================================



 Reference coefficients greater than 0.0500000
 =============================================
 22222200020           0.9407679
 22222/\00/\          -0.0990994
 22222200002          -0.0826614
 22222020020          -0.0826614
 2222/20\0/\          -0.0654565



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

 Coefficient of reference function:   C(0) = 0.96541185 (fixed)   0.96593048 (relaxed)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.00123304   -0.00107437   -0.00142573
 Singles      0.01915923   -0.06104315   -0.06138521
 Pairs        0.05254604   -0.24697119   -0.24627786
 Total        1.07293831   -0.30908871   -0.30908880
 +++++++++++++++++++++++++++++++++++++++++++++++++++

 ACPF density matrix scaling factor=   1.050940


 Reference energy                    -100.28472803
 Nuclear energy                        22.28291317
 Kinetic energy                       100.73339219
 One electron energy                 -180.73261011
 Two electron energy                   57.85588011
 Virial quotient                       -0.99861441
 Correlation energy                    -0.30908880
 !AQCC STATE 1.1 Energy              -100.593816830665
 !AQCC STATE 1.1 Dipole moment          0.00000000     0.00000000     0.95781485
 Dipole moment /Debye                   0.00000000     0.00000000     2.43436306


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       64.54       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI
 CPU TIMES  *     62307.23   7635.68      7.88      4.19      7.09   6742.44      8.04      4.22      7.11   6071.43      8.01
 REAL TIME  *     62687.53 SEC
 DISK USED  *         2.94 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING EAQCC(13)      =      -100.59381683  AU                              

 DO IR1                 =        14.00000000   

 DO IR2                 =         1.00000000   
 SETTING I              =        14.00000000                                  
 SETTING R1(14)         =         3.20000000                                  
 SETTING R2(14)         =         2.10000000                                  
 SETTING THETA(14)      =       180.00000000                                  


 Recomputing integrals since geometry changed

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: Linear
 User-specified symmetry elements: X
 Symmetry elements: X
 Rotational constants:      37.8237636     37.8237636      0.0000000 GHz

 Point group  Cs  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  B       5.00    0.000000000    0.000000000    1.091884846
   2  H       1.00    0.000000000    0.000000000    4.291884846
   3  O       8.00    0.000000000    0.000000000   -1.008115154

 Bond lengths in Bohr (Angstrom)

 1-2  3.200000000  1-3  2.100000000
     (1.693367069)     (1.111272139)

 Bond angles

  2-1-3  180.00000000

 NUCLEAR CHARGE:                   14
 NUMBER OF PRIMITIVE AOS:         189
 NUMBER OF SYMMETRY AOS:          167
 NUMBER OF CONTRACTIONS:          141   (  94A'  +  47A"  )
 NUMBER OF CORE ORBITALS:           2   (   2A'  +   0A"  )
 NUMBER OF VALENCE ORBITALS:        9   (   7A'  +   2A"  )


 NUCLEAR REPULSION ENERGY   22.11955301

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 2 1 2   1 2 1 2 1 2 1 2 1 1   3 2 1 3 2 1 3 2 1 3   2 2 1 4 3 2 1 4 3 1
                                        1 1 1 2 1 2 1 2 1 1   3 2 1 3 2 1 1 1 1 1   1 1 2 1 2 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2
                                        1 3 2 1 3 2 2 1 4 3   2 1 4 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2   1 1 1 2 1 2 1 1 1 1   1 1 1 2 1 2 1 2 1 2
                                        1 1 3 2 1 3 2

 Eigenvalues of metric

         1 0.836E-04 0.203E-03 0.702E-03 0.110E-02 0.121E-02 0.205E-02 0.313E-02 0.428E-02
         2 0.110E-02 0.824E-02 0.111E-01 0.180E-01 0.271E-01 0.416E-01 0.558E-01 0.762E-01
 

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

     60.031 MB (compressed) written to integral file ( 22.5%)

     Node minimum: 60.031 MB, node maximum: 60.031 MB
 

 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   25716661.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   2  SEGMENT LENGTH:   15991891      RECORD LENGTH: 524288

 Memory used in sort:      16.55 MW

 SORT1 READ    33388028. AND WROTE     9959066. INTEGRALS IN     30 RECORDS. CPU TIME:     0.94 SEC, REAL TIME:     1.16 SEC
 SORT2 READ     9959066. AND WROTE    25716661. INTEGRALS IN    229 RECORDS. CPU TIME:     1.28 SEC, REAL TIME:     1.49 SEC

 Node minimum:    25716661.  Node maximum:    25716661. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       55.54       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC
 CPU TIMES  *     62314.33      7.09   7635.68      7.88      4.19      7.09   6742.44      8.04      4.22      7.11   6071.43
 REAL TIME  *     62695.34 SEC
 DISK USED  *         2.94 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:       7+    7-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 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) 



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

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -100.12282852    117.006379   0.000000   0.000000   1.112260    0
    2      0.000D+00      0.599D-03      -100.12335663    116.989561   0.000000   0.000000   1.120333    1
    3      0.213D-02      0.108D-03      -100.12338253    116.943201   0.000000   0.000000   1.108202    2
    4      0.348D-03      0.555D-04      -100.12338596    116.964080   0.000000   0.000000   1.109241    3
    5      0.779D-04      0.163D-04      -100.12338651    116.957432   0.000000   0.000000   1.106567    4
    6      0.418D-04      0.173D-05      -100.12338652    116.957380   0.000000   0.000000   1.106099    5
    7      0.956D-05      0.540D-06      -100.12338652    116.957338   0.000000   0.000000   1.106050    0
 
 Final occupancy:   6   1
 
 !RHF STATE 1.1 Energy               -100.123386521725
 Nuclear energy                        22.11955301
 One-electron energy                 -180.72160851
 Two-electron energy                   58.47866897
 Virial quotient                       -0.99975406
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000     1.10605034
 Dipole moment /Debye                   0.00000000     0.00000000     2.81111544

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


   Orb  Occ    Energy  Couls-En    Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1   2   -20.5593  -55.0514 -0.003408 -0.015372  0.002683  0.001503 -0.001680 -0.000070 -0.000776  0.000000 -0.002293  0.000000
                                 0.005983  0.000000  0.001383  0.000000  0.000094  0.000000  0.000002  0.000000 -0.000250  0.000352
                                 0.000000  0.000000 -0.000030  0.000000  0.000000  0.000012  0.000000  0.000000 -0.000187  0.000000
                                 0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 -0.000645  0.000000  0.000000  0.000170
                                 0.000009 -0.000296  0.000429  0.000000 -0.000064  0.000000  0.000383  0.000000  0.000427 -0.000034
                                 0.000000  0.000000 -0.000247  0.000000  0.000000  0.997836 -0.007372  0.003577  0.013568 -0.001191
                                 0.000013  0.004727  0.000000  0.003085  0.000000 -0.002489  0.000000  0.006188  0.000000  0.000352
                                 0.000000  0.000006  0.000000  0.001178  0.000264  0.000000  0.000000 -0.000127  0.000000  0.000000
                                -0.000021  0.000000  0.000000  0.001946  0.000000  0.000000  0.000000 -0.000072  0.000000  0.000000
                                 0.000000  0.000068  0.000000  0.000000

   2.1   2    -7.6603  -24.2164  0.993394 -0.023400  0.007042  0.011977 -0.002526 -0.000877  0.001744  0.000000  0.006705  0.000000
                                -0.001370  0.000000 -0.008917  0.000000  0.000780  0.000000 -0.000011  0.000000  0.000615  0.000268
                                 0.000000  0.000000 -0.002467  0.000000  0.000000 -0.000045  0.000000  0.000000  0.000881  0.000000
                                 0.000000  0.000000 -0.000733  0.000000  0.000000  0.000000 -0.000777  0.000000  0.000000 -0.000473
                                 0.002525  0.005433 -0.000791  0.000000  0.000060  0.000000 -0.001692  0.000000 -0.002303  0.000079
                                 0.000000  0.000000  0.000508  0.000000  0.000000 -0.001172  0.002291 -0.000135  0.009995 -0.000289
                                -0.000005 -0.007780  0.000000  0.003449  0.000000  0.001931  0.000000  0.004981  0.000000  0.000048
                                 0.000000  0.000009  0.000000 -0.001038  0.000842  0.000000  0.000000  0.002039  0.000000  0.000000
                                 0.000001  0.000000  0.000000  0.000964  0.000000  0.000000  0.000000  0.001003  0.000000  0.000000
                                 0.000000  0.000247  0.000000  0.000000

   3.1   2    -1.3750  -11.1595 -0.053567  0.283055  0.013992 -0.093559 -0.013702 -0.002636 -0.008854  0.000000 -0.369661  0.000000
                                 0.077095  0.000000  0.131208  0.000000 -0.003023  0.000000 -0.000365  0.000000 -0.001087  0.031093
                                 0.000000  0.000000  0.025144  0.000000  0.000000  0.000635  0.000000  0.000000 -0.006328  0.000000
                                 0.000000  0.000000 -0.011562  0.000000  0.000000  0.000000 -0.007496  0.000000  0.000000  0.000372
                                 0.009065 -0.002236  0.003437  0.000000 -0.000329  0.000000 -0.004314  0.000000  0.005470  0.000523
                                 0.000000  0.000000 -0.000357  0.000000  0.000000 -0.018950  0.825531  0.003340 -0.113777 -0.005391
                                -0.001271  0.010423  0.000000  0.203811  0.000000 -0.009780  0.000000 -0.054214  0.000000  0.000308
                                 0.000000  0.000145  0.000000 -0.004080  0.006676  0.000000  0.000000  0.018478  0.000000  0.000000
                                 0.000333  0.000000  0.000000  0.001103  0.000000  0.000000  0.000000  0.005313  0.000000  0.000000
                                 0.000000  0.002147  0.000000  0.000000

   4.1   2    -0.6532   -9.2126 -0.012177  0.523516 -0.001010 -0.055660 -0.002286 -0.000761 -0.000861  0.000000 -0.361332  0.000000
                                 0.020702  0.000000  0.092538  0.000000 -0.002034  0.000000 -0.000273  0.000000 -0.000814  0.027776
                                 0.000000  0.000000  0.039794  0.000000  0.000000  0.000489  0.000000  0.000000 -0.003199  0.000000
                                 0.000000  0.000000 -0.011757  0.000000  0.000000  0.000000 -0.009756  0.000000  0.000000  0.067093
                                 0.006803  0.003012  0.002544  0.000000 -0.000714  0.000000 -0.011008  0.000000 -0.002714  0.001153
                                 0.000000  0.000000  0.002242  0.000000  0.000000 -0.009860 -0.369404  0.004235 -0.289779 -0.002885
                                -0.000574 -0.132520  0.000000  0.833319  0.000000 -0.028257  0.000000 -0.112882  0.000000  0.000540
                                 0.000000  0.000341  0.000000 -0.005915  0.009382  0.000000  0.000000  0.018772  0.000000  0.000000
                                 0.000381  0.000000  0.000000 -0.002529  0.000000  0.000000  0.000000  0.005118  0.000000  0.000000
                                 0.000000  0.001879  0.000000  0.000000

   5.1   2    -0.5556   -8.7065  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.490542  0.000000 -0.081514
                                 0.000000 -0.133168  0.000000  0.000369  0.000000  0.000338  0.000000 -0.002220  0.000000  0.000000
                                 0.000000 -0.037718  0.000000  0.000000 -0.019360  0.000000  0.000000 -0.000569  0.000000  0.000000
                                 0.001147  0.010676  0.000000  0.000000  0.000000  0.003504  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.000715  0.000000  0.000698  0.000000 -0.002571  0.000000  0.000000
                                 0.000000  0.000142  0.000000  0.000000  0.002175  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.791196  0.000000  0.007002  0.000000  0.003489  0.000000  0.000829  0.000000
                                 0.000327  0.000000  0.023038  0.000000  0.000000  0.000000  0.010294  0.000000  0.000000  0.028993
                                 0.000000  0.000000  0.000404  0.000000  0.000000  0.012149  0.005724  0.000000  0.000000  0.000000
                                 0.002359  0.000000  0.000000  0.000000

   6.1   2    -0.5230   -5.1901  0.007067 -0.356148  0.016458 -0.054505  0.001507 -0.000057 -0.007180  0.000000 -0.481961  0.000000
                                -0.010055  0.000000  0.156489  0.000000 -0.001210  0.000000 -0.000340  0.000000 -0.004481 -0.003096
                                 0.000000  0.000000 -0.021068  0.000000  0.000000  0.000016  0.000000  0.000000  0.000711  0.000000
                                 0.000000  0.000000 -0.011182  0.000000  0.000000  0.000000 -0.004228  0.000000  0.000000 -0.621429
                                 0.050134 -0.000003 -0.002546  0.000000  0.005805  0.000000  0.015307  0.000000  0.030649 -0.001981
                                 0.000000  0.000000  0.000438  0.000000  0.000000 -0.003774  0.007328  0.003264 -0.070611 -0.001529
                                -0.000243  0.045973  0.000000  0.198774  0.000000 -0.008878  0.000000 -0.039688  0.000000  0.000110
                                 0.000000  0.000082  0.000000  0.022708  0.003165  0.000000  0.000000  0.007115  0.000000  0.000000
                                 0.000137  0.000000  0.000000 -0.004547  0.000000  0.000000  0.000000  0.002637  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2   2    -0.5556   -8.7065  0.490542 -0.081514 -0.133168  0.000369  0.000338 -0.002220  0.000000 -0.037718  0.000000 -0.019360
                                 0.000000 -0.000569  0.000000  0.001147  0.010676  0.000000  0.000000  0.003504  0.000000  0.000000
                                 0.000715  0.000698 -0.002571  0.000000  0.000142  0.000000  0.002175  0.791196  0.007002  0.003489
                                 0.000829  0.000327  0.023038  0.000000  0.010294  0.000000  0.028993  0.000000  0.000404  0.000000
                                 0.012149  0.005724  0.000000  0.000000  0.002359  0.000000  0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       55.55       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT
 CPU TIMES  *     62318.53      4.19      7.09   7635.68      7.88      4.19      7.09   6742.44      8.04      4.22      7.11
 REAL TIME  *     62699.85 SEC
 DISK USED  *         2.94 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ESCF(14)       =      -100.12338652  AU                              

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals:  2 (  2  0 )
 Number of active  orbitals:       9 (  7  2 )
 Number of external orbitals:    130 ( 85 45 )

 State symmetry 1

 Number of electrons:    10    Spin symmetry=Singlet   Space symmetry=1
 Number of states:        1
 Number of CSFs:       2744   (8036 determinants, 15876 intermediate states)

 Iteration controls:
             1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
 DIAGCI      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 WERNER      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 INTERNAL    F  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 2 1 3 2 1 1 2   1 1 2 1 3 2 1 3 4 1   2 1 2 3 1 1 2 3 2 1
                                        2 1 1 1 3 2 2 4 3 4   2 1 3 1 1 2 3 1 2 1   3 1 2 2 1 2 1 1 1 4   3 2 3 1 2 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 1   2 3 1 1 2 1 2 1 1 2   1 1 3 2 3 1 2 1 2 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Wavefunction dump at record             2140.2

 Convergence thresholds  0.10E-01 (gradient)  0.10E-05 (energy)  0.10E-02 (step length)

 Number of orbital rotations:     869     (  14 Core/Active  170 Core/Virtual   0 Active/Active  685 Active/Virtual)
 Total number of variables:      8905


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   70   23    0    -100.26472098    -100.26526316   -0.00054219    0.04700651 0.00002981 0.00026612  0.21D-01      2.32
   2   23   18    0    -100.26526447    -100.26526452   -0.00000005    0.00029839 0.00000944 0.00002177  0.33D-03      4.45

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.19D-05

 
 First order charge density matrix for state 1.1 saved on record  2140.2 (density set 1)

 Results for state 1.1
 =====================

 !MCSCF STATE 1.1 Energy             -100.265264516369
 Nuclear energy                        22.11955301
 Kinetic energy                       100.40271366
 One electron energy                 -180.57903392
 Two electron energy                   58.19421640
 Virial ratio                           1.99863102

 !MCSCF STATE 1.1 Dipole moment         0.00000000     0.00000000     0.94180910
 Dipole moment /Debye                   0.00000000     0.00000000     2.39368317


 NATURAL ORBITALS                                        
 ================                                        

   Orb     Occ        Energy       Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1  2.00000   -18.933705    -0.067713 -0.142059  0.006517 -0.009940 -0.000608  0.000084 -0.002779  0.000000 -0.106776  0.000000
                                 0.000411  0.000000  0.035917  0.000000 -0.000131  0.000000 -0.000068  0.000000 -0.001463 -0.002407
                                 0.000000  0.000000 -0.007876  0.000000  0.000000 -0.000018  0.000000  0.000000  0.000220  0.000000
                                 0.000000  0.000000 -0.002288  0.000000  0.000000  0.000000 -0.001134  0.000000  0.000000 -0.173672
                                 0.013122 -0.000985 -0.000524  0.000000  0.001547  0.000000  0.005158  0.000000  0.008727 -0.000630
                                 0.000000  0.000000 -0.000222  0.000000  0.000000  0.955458 -0.006653  0.004537  0.009829 -0.001232
                                -0.000081  0.022691  0.000000  0.012181  0.000000 -0.003421  0.000000  0.001717  0.000000  0.000305
                                 0.000000  0.000008  0.000000  0.007696  0.000432  0.000000  0.000000  0.000313  0.000000  0.000000
                                -0.000007  0.000000  0.000000  0.000687  0.000000  0.000000  0.000000  0.000214  0.000000  0.000000
                                 0.000000 -0.000095  0.000000  0.000000

   2.1  2.00000    -7.482063     0.983176 -0.094358  0.009731  0.005701 -0.001936 -0.000827  0.000670  0.000000 -0.052761  0.000000
                                -0.004216  0.000000  0.010499  0.000000  0.000605  0.000000 -0.000050  0.000000 -0.000052 -0.001095
                                 0.000000  0.000000 -0.006927  0.000000  0.000000 -0.000043  0.000000  0.000000  0.001106  0.000000
                                 0.000000  0.000000 -0.002109  0.000000  0.000000  0.000000 -0.001098  0.000000  0.000000 -0.097835
                                 0.009999  0.005277 -0.001338  0.000000  0.000959  0.000000  0.000907  0.000000  0.002277 -0.000250
                                 0.000000  0.000000  0.000531  0.000000  0.000000  0.023842  0.000765  0.000458  0.008188 -0.000437
                                -0.000015  0.001900  0.000000  0.008390  0.000000  0.001038  0.000000  0.002545  0.000000  0.000049
                                 0.000000  0.000011  0.000000  0.002561  0.000955  0.000000  0.000000  0.002179  0.000000  0.000000
                                 0.000007  0.000000  0.000000  0.000263  0.000000  0.000000  0.000000  0.001177  0.000000  0.000000
                                 0.000000  0.000127  0.000000  0.000000

   3.1  1.99972    -2.317174     0.127005  0.437105 -0.012902  0.036226 -0.003975 -0.000490  0.006291  0.000000  0.343267  0.000000
                                 0.021341  0.000000 -0.113018  0.000000  0.000650  0.000000  0.000229  0.000000  0.003939  0.009992
                                 0.000000  0.000000  0.027384  0.000000  0.000000  0.000118  0.000000  0.000000 -0.001645  0.000000
                                 0.000000  0.000000  0.007508  0.000000  0.000000  0.000000  0.001396  0.000000  0.000000  0.588294
                                -0.044307  0.001845  0.003492  0.000000 -0.005471  0.000000 -0.016130  0.000000 -0.027744  0.002024
                                 0.000000  0.000000 -0.000153  0.000000  0.000000  0.285591 -0.004248 -0.000966  0.009487  0.000009
                                -0.000016 -0.061155  0.000000 -0.014437  0.000000  0.002073  0.000000  0.013939  0.000000  0.000119
                                 0.000000  0.000002  0.000000 -0.021721 -0.000452  0.000000  0.000000 -0.001170  0.000000  0.000000
                                -0.000033  0.000000  0.000000  0.004621  0.000000  0.000000  0.000000 -0.000951  0.000000  0.000000
                                 0.000000  0.000624  0.000000  0.000000

   4.1  1.98831    -1.345246    -0.044360  0.165931  0.013063 -0.087889 -0.010990 -0.002210 -0.007503  0.000000 -0.309378  0.000000
                                 0.063777  0.000000  0.115690  0.000000 -0.002503  0.000000 -0.000313  0.000000 -0.000515  0.023386
                                 0.000000  0.000000  0.015484  0.000000  0.000000  0.000503  0.000000  0.000000 -0.004023  0.000000
                                 0.000000  0.000000 -0.008794  0.000000  0.000000  0.000000 -0.004759  0.000000  0.000000 -0.046815
                                 0.009538 -0.002969  0.001773  0.000000  0.000190  0.000000 -0.001012  0.000000  0.006748  0.000110
                                 0.000000  0.000000 -0.000550  0.000000  0.000000 -0.021112  0.872163  0.010261 -0.059931 -0.006338
                                -0.001385  0.044225  0.000000  0.034792  0.000000 -0.005430  0.000000 -0.042924  0.000000  0.000205
                                 0.000000  0.000069  0.000000 -0.002611  0.004383  0.000000  0.000000  0.013483  0.000000  0.000000
                                 0.000242  0.000000  0.000000 -0.000068  0.000000  0.000000  0.000000  0.004195  0.000000  0.000000
                                 0.000000  0.001435  0.000000  0.000000

   5.1  1.98131    -0.682349    -0.026722  0.474764  0.008665 -0.072440 -0.006147 -0.001434 -0.004230  0.000000 -0.512253  0.000000
                                 0.043563  0.000000  0.142272  0.000000 -0.002780  0.000000 -0.000392  0.000000 -0.002435  0.029304
                                 0.000000  0.000000  0.033416  0.000000  0.000000  0.000575  0.000000  0.000000 -0.006223  0.000000
                                 0.000000  0.000000 -0.014584  0.000000  0.000000  0.000000 -0.011538  0.000000  0.000000 -0.066859
                                 0.017991  0.002220  0.002750  0.000000  0.000399  0.000000 -0.007441  0.000000  0.005823  0.000693
                                 0.000000  0.000000  0.001417  0.000000  0.000000 -0.017093 -0.174885  0.003646 -0.301497 -0.003314
                                -0.000723 -0.134993  0.000000  0.889668  0.000000 -0.041757  0.000000 -0.123138  0.000000  0.000414
                                 0.000000  0.000356  0.000000 -0.000975  0.010146  0.000000  0.000000  0.022721  0.000000  0.000000
                                 0.000436  0.000000  0.000000 -0.001555  0.000000  0.000000  0.000000  0.006240  0.000000  0.000000
                                 0.000000  0.002402  0.000000  0.000000

   6.1  1.96746    -0.558159     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.512750  0.000000 -0.076097
                                 0.000000 -0.131917  0.000000  0.000343  0.000000  0.000341  0.000000 -0.001999  0.000000  0.000000
                                 0.000000 -0.036587  0.000000  0.000000 -0.022846  0.000000  0.000000 -0.000554  0.000000  0.000000
                                -0.001268  0.009755  0.000000  0.000000  0.000000  0.004109  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.000731  0.000000  0.001183  0.000000 -0.001313  0.000000  0.000000
                                 0.000000  0.000070  0.000000  0.000000  0.001625  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.809414  0.000000 -0.008034  0.000000 -0.023306  0.000000  0.000512  0.000000
                                 0.000308  0.000000  0.018325  0.000000  0.000000  0.000000  0.009794  0.000000  0.000000  0.027518
                                 0.000000  0.000000  0.000398  0.000000  0.000000  0.009975  0.005461  0.000000  0.000000  0.000000
                                 0.002363  0.000000  0.000000  0.000000

   7.1  0.03299     0.659472     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.921845  0.000000 -0.066125
                                 0.000000 -0.268738  0.000000 -0.003766  0.000000  0.000580  0.000000 -0.007388  0.000000  0.000000
                                 0.000000 -0.079119  0.000000  0.000000 -0.066542  0.000000  0.000000 -0.000242  0.000000  0.000000
                                 0.025799  0.035401  0.000000  0.000000  0.000000  0.025015  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.002649  0.000000 -0.005412  0.000000 -0.022984  0.000000  0.000000
                                 0.000000  0.001293  0.000000  0.000000  0.011881  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000 -1.460282  0.000000  0.327717  0.000000  0.710329  0.000000  0.011967  0.000000
                                 0.000048  0.000000  0.060786  0.000000  0.000000  0.000000  0.006267  0.000000  0.000000  0.007226
                                 0.000000  0.000000  0.000408  0.000000  0.000000  0.020921 -0.001636  0.000000  0.000000  0.000000
                                 0.001395  0.000000  0.000000  0.000000

   8.1  0.01801     1.298095     0.227686  1.835497  0.019165  0.499121  0.069328  0.013657  0.179803  0.000000 -1.219815  0.000000
                                -0.333427  0.000000 -0.093655  0.000000  0.014216  0.000000 -0.000302  0.000000  0.036568  0.067032
                                 0.000000  0.000000  0.289291  0.000000  0.000000 -0.000230  0.000000  0.000000  0.058791  0.000000
                                 0.000000  0.000000 -0.013097  0.000000  0.000000  0.000000 -0.086866  0.000000  0.000000 -0.157859
                                 0.021696  0.029076 -0.088185  0.000000  0.000653  0.000000 -0.004180  0.000000  0.011349 -0.000551
                                 0.000000  0.000000  0.010688  0.000000  0.000000 -0.029954 -0.257581  0.032278 -1.543491 -0.010032
                                -0.002158 -1.153090  0.000000 -1.737358  0.000000  0.393512  0.000000  0.604287  0.000000  0.014981
                                 0.000000  0.000369  0.000000 -0.095433  0.019637  0.000000  0.000000 -0.019432  0.000000  0.000000
                                 0.001213  0.000000  0.000000  0.001755  0.000000  0.000000  0.000000 -0.003317  0.000000  0.000000
                                 0.000000  0.002077  0.000000  0.000000

   9.1  0.01176     1.237320    -0.139016 -0.324252  0.091827 -0.105361 -0.071763 -0.005156 -0.031664  0.000000 -0.477611  0.000000
                                 0.238618  0.000000  0.188808  0.000000  0.002276  0.000000 -0.000444  0.000000 -0.005449  0.026065
                                 0.000000  0.000000  0.056239  0.000000  0.000000 -0.000083  0.000000  0.000000  0.010419  0.000000
                                 0.000000  0.000000 -0.003312  0.000000  0.000000  0.000000 -0.031681  0.000000  0.000000 -0.052747
                                 0.007334 -0.016686  0.012439  0.000000 -0.000510  0.000000  0.017133  0.000000  0.020941 -0.001382
                                 0.000000  0.000000 -0.007558  0.000000  0.000000 -0.043174 -1.409536 -0.533760  1.785951  0.033224
                                -0.004621  0.393470  0.000000  0.124883  0.000000 -0.109252  0.000000  0.026303  0.000000 -0.003031
                                 0.000000 -0.000075  0.000000  0.051207 -0.013994  0.000000  0.000000  0.030521  0.000000  0.000000
                                -0.000223  0.000000  0.000000  0.093819  0.000000  0.000000  0.000000 -0.005229  0.000000  0.000000
                                 0.000000  0.009408  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2  1.96746    -0.558159     0.512750 -0.076097 -0.131917  0.000343  0.000341 -0.001999  0.000000 -0.036587  0.000000 -0.022846
                                 0.000000 -0.000554  0.000000 -0.001268  0.009755  0.000000  0.000000  0.004109  0.000000  0.000000
                                 0.000731  0.001183 -0.001313  0.000000  0.000070  0.000000  0.001625  0.809414 -0.008034 -0.023306
                                 0.000512  0.000308  0.018325  0.000000  0.009794  0.000000  0.027518  0.000000  0.000398  0.000000
                                 0.009975  0.005461  0.000000  0.000000  0.002363  0.000000  0.000000

   2.2  0.03299     0.659472     0.921845 -0.066125 -0.268738 -0.003766  0.000580 -0.007388  0.000000 -0.079119  0.000000 -0.066542
                                 0.000000 -0.000242  0.000000  0.025799  0.035401  0.000000  0.000000  0.025015  0.000000  0.000000
                                 0.002649 -0.005412 -0.022984  0.000000  0.001293  0.000000  0.011881 -1.460282  0.327717  0.710329
                                 0.011967  0.000048  0.060786  0.000000  0.006267  0.000000  0.007226  0.000000  0.000408  0.000000
                                 0.020921 -0.001636  0.000000  0.000000  0.001395  0.000000  0.000000
 

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 2 1 3 2 1 1 2   1 1 2 1 3 2 1 3 4 2   1 1 2 3 1 1 3 2 2 1
                                        2 1 1 3 2 1 2 4 3 4   2 1 3 1 1 2 3 1 2 1   1 3 2 2 1 2 1 1 1 4   3 2 3 1 2 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 1   2 3 1 1 2 2 1 1 1 2   1 1 3 2 3 1 2 1 2 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Natural orbital dump at molpro section                    2140.2    (Orbital set 2)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       64.03       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF
 CPU TIMES  *     62324.54      6.00      4.19      7.09   7635.68      7.88      4.19      7.09   6742.44      8.04      4.22
 REAL TIME  *     62707.16 SEC
 DISK USED  *         2.94 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ECASSCF(14)    =      -100.26526452  HARTREE                         

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J. Werner, P.J. Knowles, 1987


 AQCC calculation, internal factor=   1.00000     external factor=   0.27473


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

 Number of optimized states:  1  Roots:   1
 Number of reference states:  1  Roots:   1

 Reference symmetry:                   1   Singlet 
 Number of electrons:                 14
 Maximum number of shells:             7
 Maximum number of spin couplings:   132

 Reference space:     1589 conf     2744 CSFs
 N elec internal:    12177 conf    28350 CSFs
 N-1 el internal:    15865 conf    62496 CSFs
 N-2 el internal:    13952 conf    90858 CSFs

 Number of electrons in valence space:                     14
 Maximum number of open shell orbitals in reference space:  8
 Maximum number of open shell orbitals in internal spaces: 12


 Number of closed-shell orbitals:   2 (   2   0 )
 Number of active  orbitals:        9 (   7   2 )
 Number of external orbitals:     130 (  85  45 )
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 Coulomb and exchange operators available. No transformation done.

 Number of p-space configurations:   1

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy 
   1        -100.26526452

 Number of blocks in overlap matrix:    24   Smallest eigenvalue:  0.37D-02
 Number of N-2 electron functions:     121
 Number of N-1 electron functions:   62496

 Number of internal configurations:                14532
 Number of singly external configurations:       4080720
 Number of doubly external configurations:        531540
 Total number of contracted configurations:      4626792
 Total number of uncontracted configurations:  399889092

 Diagonal Coupling coefficients finished.               Storage: 4923029 words, CPU-Time:     10.06 seconds.
 Energy denominators for pairs finished in 1 passes.    Storage:  910824 words, CPU-time:      0.02 seconds.

  ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000  -100.26526452     0.00000000    -0.24668262  0.77D-02  0.16D-01    20.66
    2     1     1     1.02783457    -0.26668475  -100.53194927    -0.26668475    -0.01738258  0.55D-03  0.11D-02   245.46
    3     1     1     1.04035648    -0.28904764  -100.55431216    -0.02236289    -0.00707639  0.27D-03  0.77D-03   469.78
    4     1     1     1.05528265    -0.29947129  -100.56473580    -0.01042365    -0.00339499  0.11D-03  0.22D-03   694.16
    5     1     1     1.06381501    -0.30539208  -100.57065659    -0.00592079    -0.00190193  0.94D-04  0.16D-03   918.71
    6     1     1     1.06543247    -0.30806827  -100.57333279    -0.00267619    -0.00097159  0.70D-04  0.42D-04  1142.97
    7     1     1     1.06763982    -0.30936823  -100.57463275    -0.00129996    -0.00057055  0.37D-04  0.26D-04  1366.93
    8     1     1     1.07082936    -0.31013125  -100.57539577    -0.00076302    -0.00031977  0.18D-04  0.19D-04  1590.90
    9     1     1     1.07277649    -0.31059102  -100.57585554    -0.00045977    -0.00019182  0.88D-05  0.12D-04  1814.87
   10     1     1     1.07400205    -0.31085478  -100.57611929    -0.00026375    -0.00011610  0.78D-05  0.49D-05  2038.51
   11     1     1     1.07490450    -0.31099722  -100.57626174    -0.00014245    -0.00007145  0.50D-05  0.30D-05  2262.61
   12     1     1     1.07579103    -0.31108372  -100.57634824    -0.00008650    -0.00004243  0.30D-05  0.19D-05  2487.31
   13     1     1     1.07646725    -0.31113927  -100.57640379    -0.00005555    -0.00002616  0.14D-05  0.13D-05  2712.00
   14     1     1     1.07690219    -0.31117384  -100.57643836    -0.00003457    -0.00001640  0.10D-05  0.76D-06  2936.47
   15     1     1     1.07719368    -0.31119387  -100.57645839    -0.00002002    -0.00001049  0.73D-06  0.42D-06  3160.93
   16     1     1     1.07746238    -0.31120609  -100.57647060    -0.00001222    -0.00000641  0.47D-06  0.25D-06  3385.12
   17     1     1     1.07769419    -0.31121406  -100.57647858    -0.00000798    -0.00000396  0.22D-06  0.17D-06  3609.29
   18     1     1     1.07785375    -0.31121921  -100.57648372    -0.00000514    -0.00000259  0.16D-06  0.12D-06  3833.51
   19     1     1     1.07796801    -0.31122235  -100.57648687    -0.00000315    -0.00000165  0.12D-06  0.63D-07  4057.72
   20     1     1     1.07806210    -0.31122430  -100.57648882    -0.00000195    -0.00000106  0.80D-07  0.39D-07  4281.51
   21     1     1     1.07814202    -0.31122561  -100.57649012    -0.00000131    -0.00000066  0.39D-07  0.29D-07  4504.55
   22     1     1     1.07820227    -0.31122646  -100.57649098    -0.00000086    -0.00000044  0.27D-07  0.20D-07  4727.62
   23     1     1     1.07825224    -0.31122701  -100.57649152    -0.00000055    -0.00000029  0.21D-07  0.11D-07  4950.67
   24     1     1     1.07828862    -0.31122735  -100.57649187    -0.00000034    -0.00000019  0.14D-07  0.69D-08  5173.75
   25     1     1     1.07831775    -0.31122758  -100.57649210    -0.00000023    -0.00000012  0.74D-08  0.53D-08  5396.83
   26     1     1     1.07834190    -0.31122774  -100.57649225    -0.00000015    -0.00000008  0.50D-08  0.33D-08  5619.90
   27     1     1     1.07836329    -0.31122784  -100.57649235    -0.00000010    -0.00000005  0.38D-08  0.20D-08  5843.00
   28     1     1     1.07837801    -0.31122790  -100.57649242    -0.00000006    -0.00000003  0.26D-08  0.13D-08  6066.08
   29     1     1     1.07838949    -0.31122795  -100.57649246    -0.00000004    -0.00000002  0.15D-08  0.99D-09  6289.16
   30     1     1     1.07839986    -0.31122798  -100.57649249    -0.00000003    -0.00000002  0.10D-08  0.58D-09  6512.20
   31     1     1     1.07840883    -0.31122799  -100.57649251    -0.00000002    -0.00000001  0.72D-09  0.39D-09  6735.27
   32     1     1     1.07841489    -0.31122801  -100.57649252    -0.00000001    -0.00000001  0.52D-09  0.26D-09  6958.31
   33     1     1     1.07841972    -0.31122802  -100.57649253    -0.00000001     0.00000000  0.29D-09  0.18D-09  7181.38
   34     1     1     1.07842428    -0.31122802  -100.57649254    -0.00000001     0.00000000  0.20D-09  0.11D-09  7404.47
   35     1     1     1.07842808    -0.31122803  -100.57649254     0.00000000     0.00000000  0.14D-09  0.80D-10  7627.53
   36     1     1     1.07843064    -0.31122803  -100.57649254     0.00000000     0.00000000  0.10D-09  0.54D-10  7850.62
   37     1     1     1.07843276    -0.31122803  -100.57649255     0.00000000     0.00000000  0.61D-10  0.35D-10  8073.72


 =====================================
 Analysis of CPU times by interactions
 =====================================

       I      S      P

 I   0.8%
 S   1.7%  26.0%
 P   1.6%  62.0%   5.1%

 Initialization:   0.2%
 Other:            2.7%

 Total CPU:     8073.7 seconds
 =====================================



 Reference coefficients greater than 0.0500000
 =============================================
 22222200020           0.9377064
 22222/\00/\          -0.0987532
 22222020020          -0.0824417
 22222200002          -0.0824417
 2222/20\0/\          -0.0654397



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

 Coefficient of reference function:   C(0) = 0.96231859 (fixed)   0.96286744 (relaxed)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.00131144   -0.00108339   -0.00145826
 Singles      0.02062430   -0.06146982   -0.06181843
 Pairs        0.05791133   -0.24867473   -0.24795133
 Total        1.07984706   -0.31122794   -0.31122803
 +++++++++++++++++++++++++++++++++++++++++++++++++++

 ACPF density matrix scaling factor=   1.055685


 Reference energy                    -100.26526452
 Nuclear energy                        22.11955301
 Kinetic energy                       100.69916737
 One electron energy                 -180.38287804
 Two electron energy                   57.68683249
 Virial quotient                       -0.99878177
 Correlation energy                    -0.31122803
 !AQCC STATE 1.1 Energy              -100.576492545694
 !AQCC STATE 1.1 Dipole moment          0.00000000     0.00000000     0.95422470
 Dipole moment /Debye                   0.00000000     0.00000000     2.42523842


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       64.03       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI
 CPU TIMES  *     70417.99   8093.44      6.00      4.19      7.09   7635.68      7.88      4.19      7.09   6742.44      8.04
 REAL TIME  *     70846.01 SEC
 DISK USED  *         3.08 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING EAQCC(14)      =      -100.57649255  AU                              

 DO IR1                 =        15.00000000   

 DO IR2                 =         1.00000000   
 SETTING I              =        15.00000000                                  
 SETTING R1(15)         =         3.40000000                                  
 SETTING R2(15)         =         2.10000000                                  
 SETTING THETA(15)      =       180.00000000                                  


 Recomputing integrals since geometry changed

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: Linear
 User-specified symmetry elements: X
 Symmetry elements: X
 Rotational constants:      36.4714122     36.4714122      0.0000000 GHz

 Point group  Cs  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  B       5.00    0.000000000    0.000000000    1.084637999
   2  H       1.00    0.000000000    0.000000000    4.484637999
   3  O       8.00    0.000000000    0.000000000   -1.015362001

 Bond lengths in Bohr (Angstrom)

 1-2  3.400000000  1-3  2.100000000
     (1.799202511)     (1.111272139)

 Bond angles

  2-1-3  180.00000000

 NUCLEAR CHARGE:                   14
 NUMBER OF PRIMITIVE AOS:         189
 NUMBER OF SYMMETRY AOS:          167
 NUMBER OF CONTRACTIONS:          141   (  94A'  +  47A"  )
 NUMBER OF CORE ORBITALS:           2   (   2A'  +   0A"  )
 NUMBER OF VALENCE ORBITALS:        9   (   7A'  +   2A"  )


 NUCLEAR REPULSION ENERGY   21.97275274

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 2 1 2   1 2 1 2 1 2 1 2 1 1   3 2 1 3 2 1 3 2 1 3   2 2 1 4 3 2 1 4 3 1
                                        1 1 1 2 1 2 1 2 1 1   3 2 1 3 2 1 1 1 1 1   1 1 2 1 2 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2
                                        1 3 2 1 3 2 2 1 4 3   2 1 4 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2   1 1 1 2 1 2 1 1 1 1   1 1 1 2 1 2 1 2 1 2
                                        1 1 3 2 1 3 2

 Eigenvalues of metric

         1 0.906E-04 0.206E-03 0.827E-03 0.113E-02 0.135E-02 0.211E-02 0.367E-02 0.466E-02
         2 0.113E-02 0.829E-02 0.118E-01 0.196E-01 0.281E-01 0.434E-01 0.634E-01 0.807E-01
 

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

     59.507 MB (compressed) written to integral file ( 22.3%)

     Node minimum: 59.507 MB, node maximum: 59.507 MB
 

 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   25716661.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   2  SEGMENT LENGTH:   15991891      RECORD LENGTH: 524288

 Memory used in sort:      16.55 MW

 SORT1 READ    33388028. AND WROTE     9908541. INTEGRALS IN     30 RECORDS. CPU TIME:     0.94 SEC, REAL TIME:     1.15 SEC
 SORT2 READ     9908541. AND WROTE    25716661. INTEGRALS IN    227 RECORDS. CPU TIME:     1.26 SEC, REAL TIME:     1.48 SEC

 Node minimum:    25716661.  Node maximum:    25716661. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       55.01       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC
 CPU TIMES  *     70425.06      7.06   8093.44      6.00      4.19      7.09   7635.68      7.88      4.19      7.09   6742.44
 REAL TIME  *     70853.62 SEC
 DISK USED  *         3.08 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:       7+    7-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 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) 



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

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -100.10318806    116.681193   0.000000   0.000000   1.106413    0
    2      0.000D+00      0.515D-03      -100.10360857    116.663324   0.000000   0.000000   1.114124    1
    3      0.180D-02      0.932D-04      -100.10363036    116.625091   0.000000   0.000000   1.103681    2
    4      0.292D-03      0.447D-04      -100.10363276    116.641722   0.000000   0.000000   1.104070    3
    5      0.679D-04      0.152D-04      -100.10363322    116.635405   0.000000   0.000000   1.101517    4
    6      0.407D-04      0.154D-05      -100.10363323    116.635343   0.000000   0.000000   1.101071    5
    7      0.954D-05      0.473D-06      -100.10363323    116.635304   0.000000   0.000000   1.101025    0
 
 Final occupancy:   6   1
 
 !RHF STATE 1.1 Energy               -100.103633233185
 Nuclear energy                        21.97275274
 One-electron energy                 -180.39403786
 Two-electron energy                   58.31765189
 Virial quotient                       -0.99995048
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000     1.10102521
 Dipole moment /Debye                   0.00000000     0.00000000     2.79834365

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


   Orb  Occ    Energy  Couls-En    Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1   2   -20.5612  -55.0464 -0.003368 -0.015176  0.002661  0.001719 -0.001669 -0.000065 -0.000623  0.000000 -0.002224  0.000000
                                 0.005490  0.000000  0.000982  0.000000  0.000090  0.000000  0.000002  0.000000 -0.000217  0.000375
                                 0.000000  0.000000  0.000025  0.000000  0.000000  0.000012  0.000000  0.000000 -0.000156  0.000000
                                 0.000000  0.000000 -0.000067  0.000000  0.000000  0.000000 -0.000711  0.000000  0.000000  0.000061
                                 0.000241  0.000017  0.000352  0.000000 -0.000053  0.000000  0.000209  0.000000  0.000296 -0.000011
                                 0.000000  0.000000 -0.000231  0.000000  0.000000  0.997796 -0.007537  0.003616  0.013189 -0.001209
                                 0.000011  0.004221  0.000000  0.003100  0.000000 -0.002562  0.000000  0.006090  0.000000  0.000352
                                 0.000000  0.000006  0.000000  0.001134  0.000260  0.000000  0.000000 -0.000128  0.000000  0.000000
                                -0.000021  0.000000  0.000000  0.001945  0.000000  0.000000  0.000000 -0.000073  0.000000  0.000000
                                 0.000000  0.000073  0.000000  0.000000

   2.1   2    -7.6671  -24.2047  0.993308 -0.023996  0.006801  0.013410 -0.002546 -0.000896  0.001588  0.000000  0.007276  0.000000
                                -0.001075  0.000000 -0.009119  0.000000  0.000840  0.000000 -0.000011  0.000000  0.000596  0.000188
                                 0.000000  0.000000 -0.002207  0.000000  0.000000 -0.000040  0.000000  0.000000  0.000908  0.000000
                                 0.000000  0.000000 -0.000643  0.000000  0.000000  0.000000 -0.000713  0.000000  0.000000 -0.000589
                                 0.001937  0.004945 -0.000684  0.000000  0.000095  0.000000 -0.001526  0.000000 -0.002269  0.000109
                                 0.000000  0.000000  0.000611  0.000000  0.000000 -0.001121  0.002490 -0.000206  0.010287 -0.000265
                                -0.000002 -0.008115  0.000000  0.003390  0.000000  0.002110  0.000000  0.005361  0.000000  0.000052
                                 0.000000  0.000009  0.000000 -0.001130  0.000842  0.000000  0.000000  0.002121  0.000000  0.000000
                                 0.000001  0.000000  0.000000  0.001130  0.000000  0.000000  0.000000  0.001007  0.000000  0.000000
                                 0.000000  0.000292  0.000000  0.000000

   3.1   2    -1.3769  -11.1540 -0.054175  0.280622  0.014827 -0.097754 -0.013983 -0.002686 -0.008981  0.000000 -0.371091  0.000000
                                 0.080704  0.000000  0.132409  0.000000 -0.003012  0.000000 -0.000363  0.000000 -0.001143  0.030897
                                 0.000000  0.000000  0.024629  0.000000  0.000000  0.000634  0.000000  0.000000 -0.006587  0.000000
                                 0.000000  0.000000 -0.011078  0.000000  0.000000  0.000000 -0.006821  0.000000  0.000000 -0.000544
                                 0.007482  0.000851  0.003457  0.000000 -0.000115  0.000000 -0.004203  0.000000  0.003868  0.000645
                                 0.000000  0.000000  0.000008  0.000000  0.000000 -0.018649  0.826621  0.003075 -0.111102 -0.005270
                                -0.001249  0.012817  0.000000  0.203982  0.000000 -0.009335  0.000000 -0.053653  0.000000  0.000311
                                 0.000000  0.000145  0.000000 -0.003775  0.006711  0.000000  0.000000  0.018492  0.000000  0.000000
                                 0.000332  0.000000  0.000000  0.001150  0.000000  0.000000  0.000000  0.005320  0.000000  0.000000
                                 0.000000  0.002118  0.000000  0.000000

   4.1   2    -0.6546   -9.2316 -0.013664  0.509092  0.000595 -0.059757 -0.002913 -0.000908 -0.002099  0.000000 -0.372043  0.000000
                                 0.030589  0.000000  0.101228  0.000000 -0.002030  0.000000 -0.000278  0.000000 -0.001141  0.026858
                                 0.000000  0.000000  0.038444  0.000000  0.000000  0.000485  0.000000  0.000000 -0.003459  0.000000
                                 0.000000  0.000000 -0.010812  0.000000  0.000000  0.000000 -0.008500  0.000000  0.000000  0.052691
                                 0.004774  0.004141  0.002955  0.000000 -0.000323  0.000000 -0.009017  0.000000 -0.002709  0.001017
                                 0.000000  0.000000  0.002355  0.000000  0.000000 -0.009342 -0.367734  0.003679 -0.282195 -0.002666
                                -0.000536 -0.123348  0.000000  0.836259  0.000000 -0.027026  0.000000 -0.110765  0.000000  0.000556
                                 0.000000  0.000343  0.000000 -0.004638  0.009499  0.000000  0.000000  0.019092  0.000000  0.000000
                                 0.000382  0.000000  0.000000 -0.002169  0.000000  0.000000  0.000000  0.005193  0.000000  0.000000
                                 0.000000  0.001833  0.000000  0.000000

   5.1   2    -0.5574   -8.7017  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.493130  0.000000 -0.083419
                                 0.000000 -0.135253  0.000000  0.000350  0.000000  0.000338  0.000000 -0.002207  0.000000  0.000000
                                 0.000000 -0.037496  0.000000  0.000000 -0.020283  0.000000  0.000000 -0.000569  0.000000  0.000000
                                 0.001221  0.010162  0.000000  0.000000  0.000000  0.003033  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.000587  0.000000  0.001161  0.000000 -0.001704  0.000000  0.000000
                                 0.000000  0.000056  0.000000  0.000000  0.001537  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.791063  0.000000  0.007443  0.000000  0.003339  0.000000  0.000839  0.000000
                                 0.000326  0.000000  0.023115  0.000000  0.000000  0.000000  0.010300  0.000000  0.000000  0.029391
                                 0.000000  0.000000  0.000406  0.000000  0.000000  0.012014  0.005773  0.000000  0.000000  0.000000
                                 0.002446  0.000000  0.000000  0.000000

   6.1   2    -0.5048   -5.0363  0.009066 -0.347718  0.016809 -0.092457  0.002254  0.000169 -0.010834  0.000000 -0.468584  0.000000
                                -0.009761  0.000000  0.150913  0.000000 -0.001025  0.000000 -0.000325  0.000000 -0.005350 -0.001408
                                 0.000000  0.000000 -0.024664  0.000000  0.000000  0.000023  0.000000  0.000000 -0.001318  0.000000
                                 0.000000  0.000000 -0.009732  0.000000  0.000000  0.000000 -0.002841  0.000000  0.000000 -0.604778
                                 0.040843 -0.013341 -0.002760  0.000000  0.004806  0.000000  0.016179  0.000000  0.031284 -0.001758
                                 0.000000  0.000000  0.000309  0.000000  0.000000 -0.002944  0.017672  0.002747 -0.062729 -0.001230
                                -0.000184  0.057507  0.000000  0.183706  0.000000 -0.008613  0.000000 -0.041414  0.000000  0.000083
                                 0.000000  0.000076  0.000000  0.023763  0.003007  0.000000  0.000000  0.006051  0.000000  0.000000
                                 0.000128  0.000000  0.000000 -0.006604  0.000000  0.000000  0.000000  0.002479  0.000000  0.000000
                                 0.000000 -0.000284  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2   2    -0.5574   -8.7017  0.493130 -0.083419 -0.135253  0.000350  0.000338 -0.002207  0.000000 -0.037496  0.000000 -0.020283
                                 0.000000 -0.000569  0.000000  0.001221  0.010162  0.000000  0.000000  0.003033  0.000000  0.000000
                                 0.000587  0.001161 -0.001704  0.000000  0.000056  0.000000  0.001537  0.791063  0.007443  0.003339
                                 0.000839  0.000326  0.023115  0.000000  0.010300  0.000000  0.029391  0.000000  0.000406  0.000000
                                 0.012014  0.005773  0.000000  0.000000  0.002446  0.000000  0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       55.02       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT
 CPU TIMES  *     70429.23      4.17      7.06   8093.44      6.00      4.19      7.09   7635.68      7.88      4.19      7.09
 REAL TIME  *     70857.91 SEC
 DISK USED  *         3.08 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ESCF(15)       =      -100.10363323  AU                              

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals:  2 (  2  0 )
 Number of active  orbitals:       9 (  7  2 )
 Number of external orbitals:    130 ( 85 45 )

 State symmetry 1

 Number of electrons:    10    Spin symmetry=Singlet   Space symmetry=1
 Number of states:        1
 Number of CSFs:       2744   (8036 determinants, 15876 intermediate states)

 Iteration controls:
             1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
 DIAGCI      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 WERNER      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 INTERNAL    F  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 2 1 3 2 1 1 2   1 1 2 1 3 2 1 3 4 2   1 1 2 3 1 1 3 2 2 1
                                        2 1 1 3 2 1 2 4 3 4   2 1 3 1 1 2 3 1 2 1   1 3 2 2 1 2 1 1 1 4   3 2 3 1 2 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 1   2 3 1 1 2 2 1 1 1 2   1 1 3 2 3 1 2 1 2 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Wavefunction dump at record             2140.2

 Convergence thresholds  0.10E-01 (gradient)  0.10E-05 (energy)  0.10E-02 (step length)

 Number of orbital rotations:     869     (  14 Core/Active  170 Core/Virtual   0 Active/Active  685 Active/Virtual)
 Total number of variables:      8905


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   60   23    0    -100.24520153    -100.24563579   -0.00043426    0.04036105 0.00009701 0.00024681  0.20D-01      2.29
   2   24   18    0    -100.24563674    -100.24563678   -0.00000004    0.00026815 0.00000386 0.00001113  0.22D-03      4.42

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.15D-05

 
 First order charge density matrix for state 1.1 saved on record  2140.2 (density set 1)

 Results for state 1.1
 =====================

 !MCSCF STATE 1.1 Energy             -100.245636775247
 Nuclear energy                        21.97275274
 Kinetic energy                       100.36428847
 One electron energy                 -180.24856412
 Two electron energy                   58.03017460
 Virial ratio                           1.99881779

 !MCSCF STATE 1.1 Dipole moment         0.00000000     0.00000000     0.93084601
 Dipole moment /Debye                   0.00000000     0.00000000     2.36581959


 NATURAL ORBITALS                                        
 ================                                        

   Orb     Occ        Energy       Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1  2.00000   -18.975524    -0.065757 -0.134760  0.006480 -0.019773 -0.000394  0.000150 -0.003562  0.000000 -0.103666  0.000000
                                -0.000237  0.000000  0.033677  0.000000 -0.000097  0.000000 -0.000065  0.000000 -0.001639 -0.001708
                                 0.000000  0.000000 -0.008435  0.000000  0.000000 -0.000013  0.000000  0.000000 -0.000313  0.000000
                                 0.000000  0.000000 -0.002052  0.000000  0.000000  0.000000 -0.000963  0.000000  0.000000 -0.166752
                                 0.010916 -0.004334 -0.000689  0.000000  0.001248  0.000000  0.005040  0.000000  0.008682 -0.000537
                                 0.000000  0.000000 -0.000256  0.000000  0.000000  0.956670 -0.006288  0.004484  0.009634 -0.001195
                                -0.000071  0.023727  0.000000  0.012699  0.000000 -0.003634  0.000000  0.000501  0.000000  0.000301
                                 0.000000  0.000008  0.000000  0.007744  0.000432  0.000000  0.000000  0.000112  0.000000  0.000000
                                -0.000007  0.000000  0.000000  0.000116  0.000000  0.000000  0.000000  0.000195  0.000000  0.000000
                                 0.000000 -0.000154  0.000000  0.000000

   2.1  2.00000    -7.491447     0.983622 -0.091170  0.009472  0.001510 -0.001839 -0.000811 -0.000024  0.000000 -0.050606  0.000000
                                -0.004030  0.000000  0.009294  0.000000  0.000688  0.000000 -0.000049  0.000000 -0.000191 -0.000803
                                 0.000000  0.000000 -0.007015  0.000000  0.000000 -0.000036  0.000000  0.000000  0.000814  0.000000
                                 0.000000  0.000000 -0.001850  0.000000  0.000000  0.000000 -0.000898  0.000000  0.000000 -0.094292
                                 0.008042  0.002745 -0.001276  0.000000  0.000828  0.000000  0.001110  0.000000  0.002359 -0.000178
                                 0.000000  0.000000  0.000614  0.000000  0.000000  0.023491  0.001305  0.000332  0.008571 -0.000380
                                -0.000006  0.002443  0.000000  0.008577  0.000000  0.001144  0.000000  0.002295  0.000000  0.000050
                                 0.000000  0.000011  0.000000  0.002525  0.000956  0.000000  0.000000  0.002150  0.000000  0.000000
                                 0.000007  0.000000  0.000000  0.000110  0.000000  0.000000  0.000000  0.001170  0.000000  0.000000
                                 0.000000  0.000137  0.000000  0.000000

   3.1  1.99972    -2.256917     0.124069  0.418800 -0.012980  0.071020 -0.004730 -0.000707  0.009623  0.000000  0.337627  0.000000
                                 0.022225  0.000000 -0.108287  0.000000  0.000527  0.000000  0.000221  0.000000  0.004715  0.007807
                                 0.000000  0.000000  0.029830  0.000000  0.000000  0.000102  0.000000  0.000000  0.000269  0.000000
                                 0.000000  0.000000  0.006580  0.000000  0.000000  0.000000  0.000617  0.000000  0.000000  0.572356
                                -0.036547  0.014568  0.003820  0.000000 -0.004482  0.000000 -0.016566  0.000000 -0.028490  0.001815
                                 0.000000  0.000000  0.000020  0.000000  0.000000  0.281408 -0.006142 -0.000687  0.009045 -0.000171
                                -0.000054 -0.067240  0.000000 -0.016412  0.000000  0.002591  0.000000  0.017954  0.000000  0.000135
                                 0.000000  0.000001  0.000000 -0.022333 -0.000473  0.000000  0.000000 -0.000507  0.000000  0.000000
                                -0.000032  0.000000  0.000000  0.006626  0.000000  0.000000  0.000000 -0.000899  0.000000  0.000000
                                 0.000000  0.000847  0.000000  0.000000

   4.1  1.98832    -1.346340    -0.044377  0.164639  0.013592 -0.093249 -0.011042 -0.002206 -0.007682  0.000000 -0.308865  0.000000
                                 0.064907  0.000000  0.115220  0.000000 -0.002482  0.000000 -0.000310  0.000000 -0.000569  0.023426
                                 0.000000  0.000000  0.014914  0.000000  0.000000  0.000502  0.000000  0.000000 -0.004331  0.000000
                                 0.000000  0.000000 -0.008489  0.000000  0.000000  0.000000 -0.004297  0.000000  0.000000 -0.046326
                                 0.008116 -0.001286  0.001721  0.000000  0.000265  0.000000 -0.001142  0.000000  0.005568  0.000262
                                 0.000000  0.000000 -0.000237  0.000000  0.000000 -0.020843  0.873655  0.010100 -0.058356 -0.006250
                                -0.001368  0.045727  0.000000  0.032583  0.000000 -0.005229  0.000000 -0.042922  0.000000  0.000202
                                 0.000000  0.000068  0.000000 -0.002435  0.004375  0.000000  0.000000  0.013342  0.000000  0.000000
                                 0.000240  0.000000  0.000000 -0.000250  0.000000  0.000000  0.000000  0.004174  0.000000  0.000000
                                 0.000000  0.001396  0.000000  0.000000

   5.1  1.98123    -0.685057    -0.027931  0.473371  0.010003 -0.083219 -0.006645 -0.001532 -0.005961  0.000000 -0.512527  0.000000
                                 0.052515  0.000000  0.146042  0.000000 -0.002739  0.000000 -0.000388  0.000000 -0.002844  0.029002
                                 0.000000  0.000000  0.032217  0.000000  0.000000  0.000575  0.000000  0.000000 -0.006926  0.000000
                                 0.000000  0.000000 -0.013358  0.000000  0.000000  0.000000 -0.010063  0.000000  0.000000 -0.065868
                                 0.013469  0.002426  0.003204  0.000000  0.000507  0.000000 -0.006073  0.000000  0.004444  0.000691
                                 0.000000  0.000000  0.001717  0.000000  0.000000 -0.016504 -0.170584  0.003049 -0.293757 -0.003067
                                -0.000679 -0.126405  0.000000  0.889209  0.000000 -0.040609  0.000000 -0.121688  0.000000  0.000422
                                 0.000000  0.000356  0.000000 -0.000227  0.010216  0.000000  0.000000  0.022781  0.000000  0.000000
                                 0.000435  0.000000  0.000000 -0.001526  0.000000  0.000000  0.000000  0.006258  0.000000  0.000000
                                 0.000000  0.002331  0.000000  0.000000

   6.1  1.96738    -0.560083     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.515620  0.000000 -0.078029
                                 0.000000 -0.134102  0.000000  0.000322  0.000000  0.000340  0.000000 -0.002002  0.000000  0.000000
                                 0.000000 -0.036388  0.000000  0.000000 -0.023621  0.000000  0.000000 -0.000554  0.000000  0.000000
                                -0.001092  0.009271  0.000000  0.000000  0.000000  0.003706  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.000601  0.000000  0.001497  0.000000 -0.000672  0.000000  0.000000
                                 0.000000  0.000012  0.000000  0.000000  0.001083  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.809315  0.000000 -0.007621  0.000000 -0.023487  0.000000  0.000521  0.000000
                                 0.000307  0.000000  0.018457  0.000000  0.000000  0.000000  0.009804  0.000000  0.000000  0.027888
                                 0.000000  0.000000  0.000400  0.000000  0.000000  0.009887  0.005506  0.000000  0.000000  0.000000
                                 0.002451  0.000000  0.000000  0.000000

   7.1  0.03307     0.656688     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.928062  0.000000 -0.072256
                                 0.000000 -0.275388  0.000000 -0.003839  0.000000  0.000579  0.000000 -0.007308  0.000000  0.000000
                                 0.000000 -0.078099  0.000000  0.000000 -0.070984  0.000000  0.000000 -0.000244  0.000000  0.000000
                                 0.025657  0.033200  0.000000  0.000000  0.000000  0.022907  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.002119  0.000000 -0.002096  0.000000 -0.018831  0.000000  0.000000
                                 0.000000  0.000522  0.000000  0.000000  0.009316  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000 -1.459528  0.000000  0.328792  0.000000  0.708953  0.000000  0.012005  0.000000
                                 0.000046  0.000000  0.061246  0.000000  0.000000  0.000000  0.006205  0.000000  0.000000  0.008745
                                 0.000000  0.000000  0.000412  0.000000  0.000000  0.019880 -0.001472  0.000000  0.000000  0.000000
                                 0.001648  0.000000  0.000000  0.000000

   8.1  0.01809     1.289606     0.224256  1.826220  0.025178  0.451814  0.067709  0.013507  0.159570  0.000000 -1.217036  0.000000
                                -0.307726  0.000000 -0.083053  0.000000  0.014309  0.000000 -0.000292  0.000000  0.033312  0.066329
                                 0.000000  0.000000  0.279980  0.000000  0.000000 -0.000232  0.000000  0.000000  0.053026  0.000000
                                 0.000000  0.000000 -0.010753  0.000000  0.000000  0.000000 -0.085267  0.000000  0.000000 -0.156917
                                 0.018477  0.030958 -0.075692  0.000000  0.000262  0.000000 -0.000895  0.000000  0.009517  0.000209
                                 0.000000  0.000000  0.007198  0.000000  0.000000 -0.029076 -0.256126  0.030942 -1.509294 -0.009622
                                -0.002097 -1.112523  0.000000 -1.734356  0.000000  0.393945  0.000000  0.609556  0.000000  0.014951
                                 0.000000  0.000366  0.000000 -0.092363  0.019690  0.000000  0.000000 -0.019377  0.000000  0.000000
                                 0.001210  0.000000  0.000000  0.000986  0.000000  0.000000  0.000000 -0.003256  0.000000  0.000000
                                 0.000000  0.001473  0.000000  0.000000

   9.1  0.01174     1.237568    -0.138815 -0.325705  0.092950 -0.103597 -0.071852 -0.005059 -0.025046  0.000000 -0.476751  0.000000
                                 0.228222  0.000000  0.177224  0.000000  0.002199  0.000000 -0.000444  0.000000 -0.003941  0.026783
                                 0.000000  0.000000  0.056268  0.000000  0.000000 -0.000083  0.000000  0.000000  0.011631  0.000000
                                 0.000000  0.000000 -0.004483  0.000000  0.000000  0.000000 -0.033425  0.000000  0.000000 -0.050695
                                 0.012494 -0.010018  0.008974  0.000000 -0.000601  0.000000  0.012826  0.000000  0.018000 -0.000830
                                 0.000000  0.000000 -0.007961  0.000000  0.000000 -0.043812 -1.412019 -0.533561  1.780472  0.033013
                                -0.004670  0.379527  0.000000  0.128493  0.000000 -0.111872  0.000000  0.021777  0.000000 -0.003090
                                 0.000000 -0.000076  0.000000  0.050512 -0.014101  0.000000  0.000000  0.030293  0.000000  0.000000
                                -0.000224  0.000000  0.000000  0.093404  0.000000  0.000000  0.000000 -0.005256  0.000000  0.000000
                                 0.000000  0.009403  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2  1.96738    -0.560083     0.515620 -0.078029 -0.134102  0.000322  0.000340 -0.002002  0.000000 -0.036388  0.000000 -0.023621
                                 0.000000 -0.000554  0.000000 -0.001092  0.009271  0.000000  0.000000  0.003706  0.000000  0.000000
                                 0.000601  0.001497 -0.000672  0.000000  0.000012  0.000000  0.001083  0.809315 -0.007621 -0.023487
                                 0.000521  0.000307  0.018457  0.000000  0.009804  0.000000  0.027888  0.000000  0.000400  0.000000
                                 0.009887  0.005506  0.000000  0.000000  0.002451  0.000000  0.000000

   2.2  0.03307     0.656688     0.928062 -0.072256 -0.275388 -0.003839  0.000579 -0.007308  0.000000 -0.078099  0.000000 -0.070984
                                 0.000000 -0.000244  0.000000  0.025657  0.033200  0.000000  0.000000  0.022907  0.000000  0.000000
                                 0.002119 -0.002096 -0.018831  0.000000  0.000522  0.000000  0.009316 -1.459528  0.328792  0.708953
                                 0.012005  0.000046  0.061246  0.000000  0.006205  0.000000  0.008745  0.000000  0.000412  0.000000
                                 0.019880 -0.001472  0.000000  0.000000  0.001648  0.000000  0.000000
 

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 1 2 3 2 1 1 1   2 1 2 1 3 2 1 3 4 2   1 1 2 3 1 1 3 2 2 1
                                        2 1 1 3 2 2 1 4 3 4   1 2 3 1 1 2 3 1 2 1   1 3 2 2 1 2 1 1 1 4   3 2 3 1 2 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1

 Natural orbital dump at molpro section                    2140.2    (Orbital set 2)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       63.50       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF
 CPU TIMES  *     70435.18      5.93      4.17      7.06   8093.44      6.00      4.19      7.09   7635.68      7.88      4.19
 REAL TIME  *     70864.32 SEC
 DISK USED  *         3.08 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ECASSCF(15)    =      -100.24563678  HARTREE                         

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J. Werner, P.J. Knowles, 1987


 AQCC calculation, internal factor=   1.00000     external factor=   0.27473


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

 Number of optimized states:  1  Roots:   1
 Number of reference states:  1  Roots:   1

 Reference symmetry:                   1   Singlet 
 Number of electrons:                 14
 Maximum number of shells:             7
 Maximum number of spin couplings:   132

 Reference space:     1589 conf     2744 CSFs
 N elec internal:    12177 conf    28350 CSFs
 N-1 el internal:    15865 conf    62496 CSFs
 N-2 el internal:    13952 conf    90858 CSFs

 Number of electrons in valence space:                     14
 Maximum number of open shell orbitals in reference space:  8
 Maximum number of open shell orbitals in internal spaces: 12


 Number of closed-shell orbitals:   2 (   2   0 )
 Number of active  orbitals:        9 (   7   2 )
 Number of external orbitals:     130 (  85  45 )
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 Coulomb and exchange operators available. No transformation done.

 Number of p-space configurations:   1

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy 
   1        -100.24563678

 Number of blocks in overlap matrix:    24   Smallest eigenvalue:  0.37D-02
 Number of N-2 electron functions:     121
 Number of N-1 electron functions:   62496

 Number of internal configurations:                14532
 Number of singly external configurations:       4080720
 Number of doubly external configurations:        531540
 Total number of contracted configurations:      4626792
 Total number of uncontracted configurations:  399889092

 Diagonal Coupling coefficients finished.               Storage: 4923029 words, CPU-Time:     10.05 seconds.
 Energy denominators for pairs finished in 1 passes.    Storage:  910824 words, CPU-time:      0.02 seconds.

  ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000  -100.24563678     0.00000000    -0.24669085  0.78D-02  0.16D-01    20.67
    2     1     1     1.02797017    -0.26661451  -100.51225128    -0.26661451    -0.01746962  0.55D-03  0.11D-02   245.49
    3     1     1     1.04059453    -0.28911368  -100.53475046    -0.02249918    -0.00730681  0.28D-03  0.83D-03   469.77
    4     1     1     1.05649718    -0.30000752  -100.54564430    -0.01089384    -0.00367433  0.13D-03  0.24D-03   694.21
    5     1     1     1.06654044    -0.30657488  -100.55221166    -0.00656736    -0.00219510  0.11D-03  0.18D-03   918.75
    6     1     1     1.06881819    -0.30970682  -100.55534360    -0.00313194    -0.00117983  0.87D-04  0.52D-04  1142.99
    7     1     1     1.07170685    -0.31131052  -100.55694730    -0.00160370    -0.00072872  0.48D-04  0.34D-04  1366.93
    8     1     1     1.07585970    -0.31229883  -100.55793560    -0.00098831    -0.00042795  0.24D-04  0.26D-04  1590.89
    9     1     1     1.07854593    -0.31292304  -100.55855982    -0.00062421    -0.00026826  0.12D-04  0.18D-04  1814.84
   10     1     1     1.08034584    -0.31329392  -100.55893069    -0.00037087    -0.00016733  0.12D-04  0.71D-05  2038.80
   11     1     1     1.08168633    -0.31350069  -100.55913746    -0.00020677    -0.00010564  0.75D-05  0.46D-05  2262.45
   12     1     1     1.08299269    -0.31362984  -100.55926662    -0.00012915    -0.00006456  0.46D-05  0.30D-05  2486.08
   13     1     1     1.08402277    -0.31371529  -100.55935206    -0.00008544    -0.00004083  0.22D-05  0.20D-05  2709.71
   14     1     1     1.08471484    -0.31376961  -100.55940638    -0.00005432    -0.00002614  0.17D-05  0.12D-05  2933.34
   15     1     1     1.08518148    -0.31380165  -100.55943843    -0.00003205    -0.00001699  0.12D-05  0.71D-06  3156.64
   16     1     1     1.08560630    -0.31382158  -100.55945836    -0.00001993    -0.00001056  0.79D-06  0.41D-06  3379.68
   17     1     1     1.08598758    -0.31383499  -100.55947176    -0.00001340    -0.00000683  0.39D-06  0.30D-06  3603.27
   18     1     1     1.08625055    -0.31384375  -100.55948053    -0.00000876    -0.00000443  0.27D-06  0.22D-06  3826.31
   19     1     1     1.08644006    -0.31384915  -100.55948593    -0.00000540    -0.00000287  0.21D-06  0.11D-06  4049.30
   20     1     1     1.08659472    -0.31385251  -100.55948929    -0.00000336    -0.00000188  0.15D-06  0.69D-07  4272.39
   21     1     1     1.08672971    -0.31385481  -100.55949159    -0.00000230    -0.00000119  0.72D-07  0.53D-07  4495.46
   22     1     1     1.08683089    -0.31385633  -100.55949311    -0.00000152    -0.00000080  0.49D-07  0.38D-07  4718.52
   23     1     1     1.08691459    -0.31385731  -100.55949409    -0.00000098    -0.00000052  0.39D-07  0.19D-07  4941.60
   24     1     1     1.08697669    -0.31385793  -100.55949471    -0.00000062    -0.00000035  0.27D-07  0.13D-07  5164.67
   25     1     1     1.08702778    -0.31385836  -100.55949513    -0.00000043    -0.00000022  0.14D-07  0.10D-07  5387.71
   26     1     1     1.08706896    -0.31385865  -100.55949542    -0.00000029    -0.00000015  0.96D-08  0.65D-08  5610.77
   27     1     1     1.08710545    -0.31385883  -100.55949561    -0.00000019    -0.00000010  0.76D-08  0.38D-08  5833.84
   28     1     1     1.08713129    -0.31385896  -100.55949573    -0.00000012    -0.00000007  0.52D-08  0.27D-08  6056.89
   29     1     1     1.08715187    -0.31385904  -100.55949582    -0.00000008    -0.00000004  0.30D-08  0.20D-08  6279.96
   30     1     1     1.08716988    -0.31385910  -100.55949587    -0.00000006    -0.00000003  0.20D-08  0.12D-08  6502.99
   31     1     1     1.08718562    -0.31385914  -100.55949591    -0.00000004    -0.00000002  0.15D-08  0.81D-09  6726.07
   32     1     1     1.08719657    -0.31385916  -100.55949594    -0.00000002    -0.00000001  0.11D-08  0.56D-09  6949.12
   33     1     1     1.08720539    -0.31385918  -100.55949595    -0.00000002    -0.00000001  0.63D-09  0.39D-09  7172.18
   34     1     1     1.08721345    -0.31385919  -100.55949596    -0.00000001    -0.00000001  0.43D-09  0.24D-09  7395.27
   35     1     1     1.08722030    -0.31385920  -100.55949597    -0.00000001     0.00000000  0.31D-09  0.17D-09  7618.37
   36     1     1     1.08722505    -0.31385920  -100.55949598    -0.00000001     0.00000000  0.22D-09  0.12D-09  7841.50
   37     1     1     1.08722900    -0.31385921  -100.55949598     0.00000000     0.00000000  0.14D-09  0.78D-10  8064.58
   38     1     1     1.08723259    -0.31385921  -100.55949598     0.00000000     0.00000000  0.91D-10  0.51D-10  8287.67
   39     1     1     1.08723560    -0.31385921  -100.55949599     0.00000000     0.00000000  0.67D-10  0.39D-10  8510.76
   40     1     1     1.08723774    -0.31385921  -100.55949599     0.00000000     0.00000000  0.46D-10  0.25D-10  8733.83


 =====================================
 Analysis of CPU times by interactions
 =====================================

       I      S      P

 I   0.8%
 S   1.7%  26.0%
 P   1.6%  62.0%   5.1%

 Initialization:   0.1%
 Other:            2.7%

 Total CPU:     8733.8 seconds
 =====================================



 Reference coefficients greater than 0.0500000
 =============================================
 22222200020           0.9337980
 22222/\00/\          -0.0983400
 22222200002          -0.0821697
 22222020020          -0.0821697
 2222/20\0/\          -0.0653630

 Coefficients of doubly external configurations greater than 0.0500000
 =====================================================================

 PAIR    I     J   ->   K     L     NP  SYM  REF     COEFFICIENTS

   9    3.1   3.1     14.1  14.1     1   1    1   -0.06140835



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

 Coefficient of reference function:   C(0) = 0.95836766 (fixed)   0.95895448 (relaxed)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.00140829   -0.00109328   -0.00149729
 Singles      0.02256433   -0.06201196   -0.06237290
 Pairs        0.06479626   -0.25075392   -0.24998903
 Total        1.08876888   -0.31385916   -0.31385921
 +++++++++++++++++++++++++++++++++++++++++++++++++++

 ACPF density matrix scaling factor=   1.061790


 Reference energy                    -100.24563678
 Nuclear energy                        21.97275274
 Kinetic energy                       100.67675971
 One electron energy                 -180.06602636
 Two electron energy                   57.53377764
 Virial quotient                       -0.99883525
 Correlation energy                    -0.31385921
 !AQCC STATE 1.1 Energy              -100.559495986546
 !AQCC STATE 1.1 Dipole moment          0.00000000     0.00000000     0.95052550
 Dipole moment /Debye                   0.00000000     0.00000000     2.41583659


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       63.50       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI
 CPU TIMES  *     79188.75   8753.56      5.93      4.17      7.06   8093.44      6.00      4.19      7.09   7635.68      7.88
 REAL TIME  *     79665.95 SEC
 DISK USED  *         3.31 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING EAQCC(15)      =      -100.55949599  AU                              

 DO IR1                 =        16.00000000   

 DO IR2                 =         1.00000000   
 SETTING I              =        16.00000000                                  
 SETTING R1(16)         =         3.70000000                                  
 SETTING R2(16)         =         2.10000000                                  
 SETTING THETA(16)      =       180.00000000                                  


 Recomputing integrals since geometry changed

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: Linear
 User-specified symmetry elements: X
 Symmetry elements: X
 Rotational constants:      34.5185042     34.5185042      0.0000000 GHz

 Point group  Cs  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  B       5.00    0.000000000    0.000000000    1.073767729
   2  H       1.00    0.000000000    0.000000000    4.773767729
   3  O       8.00    0.000000000    0.000000000   -1.026232271

 Bond lengths in Bohr (Angstrom)

 1-3  2.100000000
     (1.111272139)

 NUCLEAR CHARGE:                   14
 NUMBER OF PRIMITIVE AOS:         189
 NUMBER OF SYMMETRY AOS:          167
 NUMBER OF CONTRACTIONS:          141   (  94A'  +  47A"  )
 NUMBER OF CORE ORBITALS:           2   (   2A'  +   0A"  )
 NUMBER OF VALENCE ORBITALS:        9   (   7A'  +   2A"  )


 NUCLEAR REPULSION ENERGY   21.77828074

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 2 1 2   1 2 1 2 1 2 1 2 1 1   3 2 1 3 2 1 3 2 1 3   2 2 1 4 3 2 1 4 3 1
                                        1 1 1 2 1 2 1 2 1 1   3 2 1 3 2 1 1 1 1 1   1 1 2 1 2 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2
                                        1 3 2 1 3 2 2 1 4 3   2 1 4 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2   1 1 1 2 1 2 1 1 1 1   1 1 1 2 1 2 1 2 1 2
                                        1 1 3 2 1 3 2

 Eigenvalues of metric

         1 0.994E-04 0.209E-03 0.998E-03 0.115E-02 0.155E-02 0.219E-02 0.448E-02 0.510E-02
         2 0.115E-02 0.826E-02 0.126E-01 0.223E-01 0.298E-01 0.460E-01 0.757E-01 0.879E-01
 

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

     58.720 MB (compressed) written to integral file ( 22.1%)

     Node minimum: 58.720 MB, node maximum: 58.720 MB
 

 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   25716661.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   2  SEGMENT LENGTH:   15991891      RECORD LENGTH: 524288

 Memory used in sort:      16.55 MW

 SORT1 READ    33388028. AND WROTE     9815355. INTEGRALS IN     29 RECORDS. CPU TIME:     0.94 SEC, REAL TIME:     1.14 SEC
 SORT2 READ     9815355. AND WROTE    25716661. INTEGRALS IN    224 RECORDS. CPU TIME:     1.27 SEC, REAL TIME:     1.47 SEC

 Node minimum:    25716661.  Node maximum:    25716661. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       54.22       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC
 CPU TIMES  *     79195.81      7.04   8753.56      5.93      4.17      7.06   8093.44      6.00      4.19      7.09   7635.68
 REAL TIME  *     79673.51 SEC
 DISK USED  *         3.31 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:       7+    7-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 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) 



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

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -100.07396705    116.264608   0.000000   0.000000   1.101132    0
    2      0.000D+00      0.648D-03      -100.07468818    116.239781   0.000000   0.000000   1.113408    1
    3      0.214D-02      0.117D-03      -100.07472795    116.193175   0.000000   0.000000   1.100092    2
    4      0.341D-03      0.513D-04      -100.07473157    116.211908   0.000000   0.000000   1.099590    3
    5      0.929D-04      0.208D-04      -100.07473239    116.203149   0.000000   0.000000   1.096015    4
    6      0.608D-04      0.196D-05      -100.07473241    116.202988   0.000000   0.000000   1.095380    5
    7      0.139D-04      0.352D-06      -100.07473241    116.202922   0.000000   0.000000   1.095296    6
    8      0.105D-05      0.151D-06      -100.07473241    116.202941   0.000000   0.000000   1.095286    0
 
 Final occupancy:   6   1
 
 !RHF STATE 1.1 Energy               -100.074732408205
 Nuclear energy                        21.77828074
 One-electron energy                 -179.95448343
 Two-electron energy                   58.10147027
 Virial quotient                       -1.00010938
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000     1.09528643
 Dipole moment /Debye                   0.00000000     0.00000000     2.78375809

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


   Orb  Occ    Energy  Couls-En    Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1   2   -20.5639  -55.0397 -0.003308 -0.014882  0.002618  0.002103 -0.001649 -0.000058 -0.000481  0.000000 -0.002172  0.000000
                                 0.004990  0.000000  0.000471  0.000000  0.000088  0.000000  0.000002  0.000000 -0.000181  0.000410
                                 0.000000  0.000000  0.000120  0.000000  0.000000  0.000012  0.000000  0.000000 -0.000138  0.000000
                                 0.000000  0.000000 -0.000123  0.000000  0.000000  0.000000 -0.000772  0.000000  0.000000 -0.000049
                                 0.000371  0.000405  0.000289  0.000000 -0.000030  0.000000  0.000030  0.000000  0.000097  0.000011
                                 0.000000  0.000000 -0.000189  0.000000  0.000000  0.997760 -0.007691  0.003653  0.012711 -0.001226
                                 0.000011  0.003514  0.000000  0.003123  0.000000 -0.002650  0.000000  0.005956  0.000000  0.000352
                                 0.000000  0.000006  0.000000  0.001040  0.000255  0.000000  0.000000 -0.000136  0.000000  0.000000
                                -0.000020  0.000000  0.000000  0.001949  0.000000  0.000000  0.000000 -0.000075  0.000000  0.000000
                                 0.000000  0.000079  0.000000  0.000000

   2.1   2    -7.6757  -24.1894  0.992952 -0.025893  0.006678  0.014779 -0.002656 -0.000944  0.001305  0.000000  0.007996  0.000000
                                 0.000112  0.000000 -0.008805  0.000000  0.000917  0.000000 -0.000012  0.000000  0.000546 -0.000028
                                 0.000000  0.000000 -0.002110  0.000000  0.000000 -0.000033  0.000000  0.000000  0.000922  0.000000
                                 0.000000  0.000000 -0.000412  0.000000  0.000000  0.000000 -0.000597  0.000000  0.000000 -0.000559
                                 0.001184  0.003934 -0.000542  0.000000  0.000139  0.000000 -0.001181  0.000000 -0.002032  0.000103
                                 0.000000  0.000000  0.000656  0.000000  0.000000 -0.000975  0.003071 -0.000385  0.011588 -0.000200
                                 0.000005 -0.007567  0.000000  0.003275  0.000000  0.002538  0.000000  0.006187  0.000000  0.000061
                                 0.000000  0.000009  0.000000 -0.001104  0.000849  0.000000  0.000000  0.002264  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.001342  0.000000  0.000000  0.000000  0.001021  0.000000  0.000000
                                 0.000000  0.000340  0.000000  0.000000

   3.1   2    -1.3796  -11.1463 -0.055632  0.274274  0.016300 -0.102387 -0.014595 -0.002804 -0.009290  0.000000 -0.372802  0.000000
                                 0.086982  0.000000  0.134294  0.000000 -0.003002  0.000000 -0.000361  0.000000 -0.001209  0.030304
                                 0.000000  0.000000  0.023435  0.000000  0.000000  0.000632  0.000000  0.000000 -0.007038  0.000000
                                 0.000000  0.000000 -0.010225  0.000000  0.000000  0.000000 -0.005825  0.000000  0.000000 -0.001080
                                 0.005036  0.004057  0.003506  0.000000  0.000187  0.000000 -0.003631  0.000000  0.001867  0.000652
                                 0.000000  0.000000  0.000458  0.000000  0.000000 -0.018086  0.828773  0.002538 -0.105484 -0.005038
                                -0.001210  0.016719  0.000000  0.204090  0.000000 -0.008296  0.000000 -0.051965  0.000000  0.000321
                                 0.000000  0.000146  0.000000 -0.003370  0.006768  0.000000  0.000000  0.018631  0.000000  0.000000
                                 0.000331  0.000000  0.000000  0.001380  0.000000  0.000000  0.000000  0.005343  0.000000  0.000000
                                 0.000000  0.002102  0.000000  0.000000

   4.1   2    -0.6566   -9.2458 -0.015928  0.491609  0.002744 -0.063913 -0.003846 -0.001116 -0.002893  0.000000 -0.381926  0.000000
                                 0.041814  0.000000  0.110318  0.000000 -0.002035  0.000000 -0.000281  0.000000 -0.001365  0.025539
                                 0.000000  0.000000  0.036631  0.000000  0.000000  0.000481  0.000000  0.000000 -0.003594  0.000000
                                 0.000000  0.000000 -0.009650  0.000000  0.000000  0.000000 -0.006975  0.000000  0.000000  0.038910
                                 0.002363  0.004619  0.003000  0.000000  0.000051  0.000000 -0.006550  0.000000 -0.002577  0.000780
                                 0.000000  0.000000  0.002406  0.000000  0.000000 -0.008671 -0.365589  0.002927 -0.272243 -0.002379
                                -0.000488 -0.112942  0.000000  0.838650  0.000000 -0.025319  0.000000 -0.107761  0.000000  0.000578
                                 0.000000  0.000343  0.000000 -0.003152  0.009623  0.000000  0.000000  0.019544  0.000000  0.000000
                                 0.000383  0.000000  0.000000 -0.001588  0.000000  0.000000  0.000000  0.005278  0.000000  0.000000
                                 0.000000  0.001829  0.000000  0.000000

   5.1   2    -0.5598   -8.6950  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.496619  0.000000 -0.085277
                                 0.000000 -0.138303  0.000000  0.000322  0.000000  0.000338  0.000000 -0.002219  0.000000  0.000000
                                 0.000000 -0.037202  0.000000  0.000000 -0.021342  0.000000  0.000000 -0.000568  0.000000  0.000000
                                 0.001554  0.009707  0.000000  0.000000  0.000000  0.002211  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.000402  0.000000  0.001594  0.000000 -0.000840  0.000000  0.000000
                                 0.000000 -0.000102  0.000000  0.000000  0.000751  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.790894  0.000000  0.007874  0.000000  0.003080  0.000000  0.000849  0.000000
                                 0.000326  0.000000  0.023550  0.000000  0.000000  0.000000  0.010312  0.000000  0.000000  0.029806
                                 0.000000  0.000000  0.000407  0.000000  0.000000  0.011680  0.005833  0.000000  0.000000  0.000000
                                 0.002507  0.000000  0.000000  0.000000

   6.1   2    -0.4804   -4.8418  0.008959 -0.347756  0.018928 -0.140030  0.002230  0.000235 -0.015550  0.000000 -0.454690  0.000000
                                -0.000120  0.000000  0.141181  0.000000 -0.000797  0.000000 -0.000308  0.000000 -0.006195 -0.000121
                                 0.000000  0.000000 -0.030595  0.000000  0.000000  0.000036  0.000000  0.000000 -0.004255  0.000000
                                 0.000000  0.000000 -0.007330  0.000000  0.000000  0.000000 -0.001775  0.000000  0.000000 -0.584726
                                 0.031946 -0.030289 -0.004262  0.000000  0.003564  0.000000  0.017030  0.000000  0.032219 -0.001357
                                 0.000000  0.000000 -0.000668  0.000000  0.000000 -0.001587  0.030490  0.001707 -0.044539 -0.000718
                                -0.000087  0.071996  0.000000  0.168787  0.000000 -0.006923  0.000000 -0.038942  0.000000  0.000075
                                 0.000000  0.000070  0.000000  0.025160  0.002895  0.000000  0.000000  0.005181  0.000000  0.000000
                                 0.000118  0.000000  0.000000 -0.008757  0.000000  0.000000  0.000000  0.002383  0.000000  0.000000
                                 0.000000 -0.000786  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2   2    -0.5598   -8.6950  0.496619 -0.085277 -0.138303  0.000322  0.000338 -0.002219  0.000000 -0.037202  0.000000 -0.021342
                                 0.000000 -0.000568  0.000000  0.001554  0.009707  0.000000  0.000000  0.002211  0.000000  0.000000
                                 0.000402  0.001594 -0.000840  0.000000 -0.000102  0.000000  0.000751  0.790894  0.007874  0.003080
                                 0.000849  0.000326  0.023550  0.000000  0.010312  0.000000  0.029806  0.000000  0.000407  0.000000
                                 0.011680  0.005833  0.000000  0.000000  0.002507  0.000000  0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       54.23       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT
 CPU TIMES  *     79200.56      4.75      7.04   8753.56      5.93      4.17      7.06   8093.44      6.00      4.19      7.09
 REAL TIME  *     79678.38 SEC
 DISK USED  *         3.31 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ESCF(16)       =      -100.07473241  AU                              

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals:  2 (  2  0 )
 Number of active  orbitals:       9 (  7  2 )
 Number of external orbitals:    130 ( 85 45 )

 State symmetry 1

 Number of electrons:    10    Spin symmetry=Singlet   Space symmetry=1
 Number of states:        1
 Number of CSFs:       2744   (8036 determinants, 15876 intermediate states)

 Iteration controls:
             1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
 DIAGCI      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 WERNER      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 INTERNAL    F  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 1 2 3 2 1 1 1   2 1 2 1 3 2 1 3 4 2   1 1 2 3 1 1 3 2 2 1
                                        2 1 1 3 2 2 1 4 3 4   1 2 3 1 1 2 3 1 2 1   1 3 2 2 1 2 1 1 1 4   3 2 3 1 2 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 1   2 3 1 1 2 2 1 1 1 2   1 1 3 2 3 1 2 1 2 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Wavefunction dump at record             2140.2

 Convergence thresholds  0.10E-01 (gradient)  0.10E-05 (energy)  0.10E-02 (step length)

 Number of orbital rotations:     869     (  14 Core/Active  170 Core/Virtual   0 Active/Active  685 Active/Virtual)
 Total number of variables:      8905


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   70   23    0    -100.21618681    -100.21693566   -0.00074885    0.05072226 0.00005852 0.00031554  0.27D-01      2.30
   2   41   18    0    -100.21693786    -100.21693794   -0.00000009    0.00037395 0.00000001 0.00004571  0.85D-03      4.47

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.31D-05

 
 First order charge density matrix for state 1.1 saved on record  2140.2 (density set 1)

 Results for state 1.1
 =====================

 !MCSCF STATE 1.1 Energy             -100.216937942698
 Nuclear energy                        21.77828074
 Kinetic energy                       100.32086448
 One electron energy                 -179.80418560
 Two electron energy                   57.80896691
 Virial ratio                           1.99896406

 !MCSCF STATE 1.1 Dipole moment         0.00000000     0.00000000     0.91503400
 Dipole moment /Debye                   0.00000000     0.00000000     2.32563211


 NATURAL ORBITALS                                        
 ================                                        

   Orb     Occ        Energy       Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1  2.00000   -19.094081    -0.062082 -0.126637  0.006768 -0.030806 -0.000406  0.000170 -0.004550  0.000000 -0.098190  0.000000
                                 0.001625  0.000000  0.029462  0.000000 -0.000049  0.000000 -0.000060  0.000000 -0.001765 -0.001053
                                 0.000000  0.000000 -0.009263  0.000000  0.000000 -0.000007  0.000000  0.000000 -0.001072  0.000000
                                 0.000000  0.000000 -0.001541  0.000000  0.000000  0.000000 -0.000896  0.000000  0.000000 -0.155255
                                 0.008584 -0.008220 -0.001150  0.000000  0.000881  0.000000  0.004762  0.000000  0.008402 -0.000384
                                 0.000000  0.000000 -0.000473  0.000000  0.000000  0.960023 -0.005502  0.004306  0.011891 -0.001111
                                -0.000052  0.024554  0.000000  0.013292  0.000000 -0.003497  0.000000  0.000471  0.000000  0.000303
                                 0.000000  0.000008  0.000000  0.007631  0.000442  0.000000  0.000000 -0.000041  0.000000  0.000000
                                -0.000007  0.000000  0.000000 -0.000403  0.000000  0.000000  0.000000  0.000185  0.000000  0.000000
                                 0.000000 -0.000259  0.000000  0.000000

   2.1  2.00000    -7.506039     0.983754 -0.089759  0.009556 -0.003808 -0.001951 -0.000851 -0.000995  0.000000 -0.047631  0.000000
                                -0.001510  0.000000  0.007790  0.000000  0.000794  0.000000 -0.000047  0.000000 -0.000350 -0.000700
                                 0.000000  0.000000 -0.007525  0.000000  0.000000 -0.000025  0.000000  0.000000  0.000379  0.000000
                                 0.000000  0.000000 -0.001299  0.000000  0.000000  0.000000 -0.000701  0.000000  0.000000 -0.089150
                                 0.005940 -0.000762 -0.001361  0.000000  0.000665  0.000000  0.001453  0.000000  0.002621 -0.000114
                                 0.000000  0.000000  0.000519  0.000000  0.000000  0.022416  0.002538  0.000013  0.011448 -0.000250
                                 0.000013  0.004084  0.000000  0.008743  0.000000  0.001720  0.000000  0.003153  0.000000  0.000059
                                 0.000000  0.000010  0.000000  0.002598  0.000970  0.000000  0.000000  0.002214  0.000000  0.000000
                                 0.000006  0.000000  0.000000  0.000008  0.000000  0.000000  0.000000  0.001181  0.000000  0.000000
                                 0.000000  0.000121  0.000000  0.000000

   3.1  1.99971    -2.111626     0.121899  0.408488 -0.014654  0.114743 -0.004821 -0.000787  0.014129  0.000000  0.332538  0.000000
                                 0.014690  0.000000 -0.099714  0.000000  0.000364  0.000000  0.000212  0.000000  0.005508  0.005914
                                 0.000000  0.000000  0.034347  0.000000  0.000000  0.000082  0.000000  0.000000  0.003059  0.000000
                                 0.000000  0.000000  0.004829  0.000000  0.000000  0.000000  0.000206  0.000000  0.000000  0.554956
                                -0.029278  0.030681  0.005365  0.000000 -0.003269  0.000000 -0.016940  0.000000 -0.029509  0.001424
                                 0.000000  0.000000  0.000963  0.000000  0.000000  0.269730 -0.009727  0.000005 -0.000378 -0.000527
                                -0.000124 -0.075637  0.000000 -0.019255  0.000000  0.001929  0.000000  0.018281  0.000000  0.000132
                                 0.000000  0.000000  0.000000 -0.023229 -0.000542  0.000000  0.000000 -0.000010  0.000000  0.000000
                                -0.000030  0.000000  0.000000  0.008753  0.000000  0.000000  0.000000 -0.000907  0.000000  0.000000
                                 0.000000  0.001279  0.000000  0.000000

   4.1  1.98834    -1.347947    -0.045155  0.159154  0.014751 -0.100182 -0.011384 -0.002262 -0.008251  0.000000 -0.308481  0.000000
                                 0.068971  0.000000  0.115149  0.000000 -0.002453  0.000000 -0.000307  0.000000 -0.000669  0.023135
                                 0.000000  0.000000  0.013537  0.000000  0.000000  0.000500  0.000000  0.000000 -0.004913  0.000000
                                 0.000000  0.000000 -0.007793  0.000000  0.000000  0.000000 -0.003597  0.000000  0.000000 -0.045417
                                 0.005973  0.000142  0.001690  0.000000  0.000399  0.000000 -0.000894  0.000000  0.004141  0.000341
                                 0.000000  0.000000  0.000071  0.000000  0.000000 -0.020295  0.876485  0.009672 -0.053440 -0.006050
                                -0.001332  0.049090  0.000000  0.029704  0.000000 -0.004433  0.000000 -0.041660  0.000000  0.000205
                                 0.000000  0.000067  0.000000 -0.002102  0.004381  0.000000  0.000000  0.013279  0.000000  0.000000
                                 0.000237  0.000000  0.000000 -0.000345  0.000000  0.000000  0.000000  0.004166  0.000000  0.000000
                                 0.000000  0.001336  0.000000  0.000000

   5.1  1.98112    -0.688813    -0.030332  0.467757  0.012218 -0.094612 -0.007611 -0.001728 -0.007601  0.000000 -0.512161  0.000000
                                 0.064773  0.000000  0.149767  0.000000 -0.002706  0.000000 -0.000383  0.000000 -0.003167  0.028154
                                 0.000000  0.000000  0.030176  0.000000  0.000000  0.000575  0.000000  0.000000 -0.007770  0.000000
                                 0.000000  0.000000 -0.011751  0.000000  0.000000  0.000000 -0.008347  0.000000  0.000000 -0.064253
                                 0.008649  0.002184  0.003233  0.000000  0.000630  0.000000 -0.004206  0.000000  0.002892  0.000612
                                 0.000000  0.000000  0.001925  0.000000  0.000000 -0.015669 -0.164827  0.002155 -0.281870 -0.002714
                                -0.000620 -0.116176  0.000000  0.888457  0.000000 -0.038689  0.000000 -0.118595  0.000000  0.000440
                                 0.000000  0.000356  0.000000  0.000608  0.010309  0.000000  0.000000  0.023036  0.000000  0.000000
                                 0.000434  0.000000  0.000000 -0.001227  0.000000  0.000000  0.000000  0.006302  0.000000  0.000000
                                 0.000000  0.002275  0.000000  0.000000

   6.1  1.96725    -0.562810     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.519521  0.000000 -0.080013
                                 0.000000 -0.137287  0.000000  0.000293  0.000000  0.000340  0.000000 -0.002032  0.000000  0.000000
                                 0.000000 -0.036101  0.000000  0.000000 -0.024493  0.000000  0.000000 -0.000554  0.000000  0.000000
                                -0.000641  0.008825  0.000000  0.000000  0.000000  0.003005  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.000419  0.000000  0.001761  0.000000 -0.000075  0.000000  0.000000
                                 0.000000 -0.000115  0.000000  0.000000  0.000435  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.809189  0.000000 -0.007192  0.000000 -0.023803  0.000000  0.000529  0.000000
                                 0.000307  0.000000  0.018927  0.000000  0.000000  0.000000  0.009820  0.000000  0.000000  0.028287
                                 0.000000  0.000000  0.000401  0.000000  0.000000  0.009637  0.005563  0.000000  0.000000  0.000000
                                 0.002524  0.000000  0.000000  0.000000

   7.1  0.03321     0.652084     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.936502  0.000000 -0.076844
                                 0.000000 -0.284468  0.000000 -0.003948  0.000000  0.000580  0.000000 -0.007228  0.000000  0.000000
                                 0.000000 -0.076988  0.000000  0.000000 -0.076625  0.000000  0.000000 -0.000244  0.000000  0.000000
                                 0.025829  0.031478  0.000000  0.000000  0.000000  0.019671  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.001349  0.000000  0.001217  0.000000 -0.014289  0.000000  0.000000
                                 0.000000 -0.000351  0.000000  0.000000  0.006166  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000 -1.457534  0.000000  0.328834  0.000000  0.705260  0.000000  0.012025  0.000000
                                 0.000043  0.000000  0.062337  0.000000  0.000000  0.000000  0.006168  0.000000  0.000000  0.010024
                                 0.000000  0.000000  0.000415  0.000000  0.000000  0.017580 -0.001305  0.000000  0.000000  0.000000
                                 0.001663  0.000000  0.000000  0.000000

   8.1  0.01821     1.276563     0.216440  1.798088  0.033522  0.419947  0.064428  0.013007  0.139679  0.000000 -1.211497  0.000000
                                -0.271394  0.000000 -0.079525  0.000000  0.014374  0.000000 -0.000277  0.000000  0.030517  0.063897
                                 0.000000  0.000000  0.271038  0.000000  0.000000 -0.000235  0.000000  0.000000  0.047591  0.000000
                                 0.000000  0.000000 -0.006990  0.000000  0.000000  0.000000 -0.085064  0.000000  0.000000 -0.156465
                                 0.016626  0.028919 -0.063695  0.000000 -0.000008  0.000000  0.002705  0.000000  0.008201  0.000820
                                 0.000000  0.000000  0.001615  0.000000  0.000000 -0.027714 -0.253295  0.028989 -1.464521 -0.009000
                                -0.002002 -1.077875  0.000000 -1.729660  0.000000  0.395124  0.000000  0.620495  0.000000  0.014923
                                 0.000000  0.000361  0.000000 -0.090436  0.019755  0.000000  0.000000 -0.018644  0.000000  0.000000
                                 0.001205  0.000000  0.000000  0.001475  0.000000  0.000000  0.000000 -0.003092  0.000000  0.000000
                                 0.000000  0.000844  0.000000  0.000000

   9.1  0.01171     1.237412    -0.138267 -0.327032  0.093732 -0.096085 -0.071823 -0.004926 -0.018547  0.000000 -0.477092  0.000000
                                 0.216728  0.000000  0.160234  0.000000  0.002131  0.000000 -0.000444  0.000000 -0.002177  0.027738
                                 0.000000  0.000000  0.057491  0.000000  0.000000 -0.000086  0.000000  0.000000  0.012499  0.000000
                                 0.000000  0.000000 -0.005477  0.000000  0.000000  0.000000 -0.035243  0.000000  0.000000 -0.047938
                                 0.015585 -0.000137  0.006010  0.000000 -0.000404  0.000000  0.007703  0.000000  0.012782 -0.000151
                                 0.000000  0.000000 -0.007790  0.000000  0.000000 -0.044709 -1.415095 -0.532948  1.772824  0.032767
                                -0.004756  0.357325  0.000000  0.133257  0.000000 -0.115224  0.000000  0.015728  0.000000 -0.003172
                                 0.000000 -0.000078  0.000000  0.048102 -0.014216  0.000000  0.000000  0.029921  0.000000  0.000000
                                -0.000225  0.000000  0.000000  0.093191  0.000000  0.000000  0.000000 -0.005321  0.000000  0.000000
                                 0.000000  0.009448  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2  1.96725    -0.562810     0.519521 -0.080013 -0.137287  0.000293  0.000340 -0.002032  0.000000 -0.036101  0.000000 -0.024493
                                 0.000000 -0.000554  0.000000 -0.000641  0.008825  0.000000  0.000000  0.003005  0.000000  0.000000
                                 0.000419  0.001761 -0.000075  0.000000 -0.000115  0.000000  0.000435  0.809189 -0.007192 -0.023803
                                 0.000529  0.000307  0.018927  0.000000  0.009820  0.000000  0.028287  0.000000  0.000401  0.000000
                                 0.009637  0.005563  0.000000  0.000000  0.002524  0.000000  0.000000

   2.2  0.03321     0.652084     0.936502 -0.076844 -0.284468 -0.003948  0.000580 -0.007228  0.000000 -0.076988  0.000000 -0.076625
                                 0.000000 -0.000244  0.000000  0.025829  0.031478  0.000000  0.000000  0.019671  0.000000  0.000000
                                 0.001349  0.001217 -0.014289  0.000000 -0.000351  0.000000  0.006166 -1.457534  0.328834  0.705260
                                 0.012025  0.000043  0.062337  0.000000  0.006168  0.000000  0.010024  0.000000  0.000415  0.000000
                                 0.017580 -0.001305  0.000000  0.000000  0.001663  0.000000  0.000000
 

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 1 2 3 2 1 1 1   2 1 2 1 3 1 2 3 4 2   1 1 2 3 1 1 3 2 2 1
                                        2 1 1 3 2 1 2 4 3 1   4 2 3 1 1 2 3 1 1 2   1 3 2 2 1 2 1 1 1 4   3 2 3 1 2 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1

 Natural orbital dump at molpro section                    2140.2    (Orbital set 2)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       62.70       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF
 CPU TIMES  *     79206.59      6.01      4.75      7.04   8753.56      5.93      4.17      7.06   8093.44      6.00      4.19
 REAL TIME  *     79684.83 SEC
 DISK USED  *         3.31 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ECASSCF(16)    =      -100.21693794  HARTREE                         

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J. Werner, P.J. Knowles, 1987


 AQCC calculation, internal factor=   1.00000     external factor=   0.27473


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

 Number of optimized states:  1  Roots:   1
 Number of reference states:  1  Roots:   1

 Reference symmetry:                   1   Singlet 
 Number of electrons:                 14
 Maximum number of shells:             7
 Maximum number of spin couplings:   132

 Reference space:     1589 conf     2744 CSFs
 N elec internal:    12177 conf    28350 CSFs
 N-1 el internal:    15865 conf    62496 CSFs
 N-2 el internal:    13952 conf    90858 CSFs

 Number of electrons in valence space:                     14
 Maximum number of open shell orbitals in reference space:  8
 Maximum number of open shell orbitals in internal spaces: 12


 Number of closed-shell orbitals:   2 (   2   0 )
 Number of active  orbitals:        9 (   7   2 )
 Number of external orbitals:     130 (  85  45 )
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 Coulomb and exchange operators available. No transformation done.

 Number of p-space configurations:   1

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy 
   1        -100.21693794

 Number of blocks in overlap matrix:    24   Smallest eigenvalue:  0.37D-02
 Number of N-2 electron functions:     121
 Number of N-1 electron functions:   62496

 Number of internal configurations:                14532
 Number of singly external configurations:       4080720
 Number of doubly external configurations:        531540
 Total number of contracted configurations:      4626792
 Total number of uncontracted configurations:  399889092

 Diagonal Coupling coefficients finished.               Storage: 4923029 words, CPU-Time:     10.06 seconds.
 Energy denominators for pairs finished in 1 passes.    Storage:  910824 words, CPU-time:      0.02 seconds.

  ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000  -100.21693794     0.00000000    -0.24710893  0.79D-02  0.17D-01    20.67
    2     1     1     1.02844105    -0.26718531  -100.48412326    -0.26718531    -0.01764659  0.56D-03  0.11D-02   245.47
    3     1     1     1.04121383    -0.28989466  -100.50683260    -0.02270935    -0.00767134  0.29D-03  0.95D-03   469.73
    4     1     1     1.05894779    -0.30151137  -100.51844931    -0.01161671    -0.00407444  0.15D-03  0.26D-03   694.11
    5     1     1     1.07187080    -0.30907717  -100.52601511    -0.00756581    -0.00265934  0.14D-03  0.24D-03   918.60
    6     1     1     1.07552814    -0.31294153  -100.52987947    -0.00386436    -0.00152551  0.12D-03  0.68D-04  1142.84
    7     1     1     1.07978627    -0.31505989  -100.53199783    -0.00211836    -0.00099821  0.67D-04  0.50D-04  1367.07
    8     1     1     1.08586815    -0.31643771  -100.53337565    -0.00137783    -0.00061531  0.35D-04  0.40D-04  1591.01
    9     1     1     1.09009478    -0.31735286  -100.53429080    -0.00091515    -0.00040404  0.19D-04  0.28D-04  1814.92
   10     1     1     1.09315280    -0.31791644  -100.53485438    -0.00056358    -0.00025911  0.19D-04  0.11D-04  2038.84
   11     1     1     1.09546623    -0.31824051  -100.53517845    -0.00032407    -0.00016759  0.12D-04  0.76D-05  2262.73
   12     1     1     1.09768328    -0.31844802  -100.53538596    -0.00020751    -0.00010434  0.78D-05  0.51D-05  2486.36
   13     1     1     1.09948203    -0.31858839  -100.53552633    -0.00014037    -0.00006727  0.38D-05  0.36D-05  2710.01
   14     1     1     1.10074861    -0.31867869  -100.53561663    -0.00009031    -0.00004353  0.29D-05  0.21D-05  2933.62
   15     1     1     1.10161213    -0.31873264  -100.53567058    -0.00005395    -0.00002873  0.22D-05  0.13D-05  3157.23
   16     1     1     1.10238173    -0.31876669  -100.53570463    -0.00003405    -0.00001818  0.14D-05  0.74D-06  3380.54
   17     1     1     1.10306824    -0.31878977  -100.53572772    -0.00002309    -0.00001173  0.71D-06  0.55D-06  3603.86
   18     1     1     1.10355469    -0.31880494  -100.53574288    -0.00001516    -0.00000761  0.49D-06  0.40D-06  3826.85
   19     1     1     1.10391215    -0.31881439  -100.53575233    -0.00000945    -0.00000510  0.40D-06  0.21D-06  4050.15
   20     1     1     1.10420093    -0.31882034  -100.53575828    -0.00000595    -0.00000329  0.26D-06  0.13D-06  4273.16
   21     1     1     1.10445337    -0.31882440  -100.53576234    -0.00000406    -0.00000210  0.13D-06  0.99D-07  4496.16
   22     1     1     1.10464163    -0.31882709  -100.53576503    -0.00000269    -0.00000140  0.87D-07  0.72D-07  4719.16
   23     1     1     1.10479505    -0.31882882  -100.53576677    -0.00000174    -0.00000093  0.75D-07  0.36D-07  4942.16
   24     1     1     1.10491163    -0.31882993  -100.53576787    -0.00000110    -0.00000062  0.49D-07  0.25D-07  5165.16
   25     1     1     1.10500824    -0.31883069  -100.53576863    -0.00000077    -0.00000040  0.27D-07  0.19D-07  5388.21
   26     1     1     1.10508465    -0.31883121  -100.53576915    -0.00000052    -0.00000027  0.17D-07  0.13D-07  5611.19
   27     1     1     1.10515169    -0.31883155  -100.53576949    -0.00000034    -0.00000018  0.15D-07  0.71D-08  5834.24
   28     1     1     1.10520060    -0.31883177  -100.53576972    -0.00000022    -0.00000012  0.98D-08  0.51D-08  6057.32
   29     1     1     1.10523998    -0.31883193  -100.53576987    -0.00000015    -0.00000008  0.58D-08  0.39D-08  6280.44
   30     1     1     1.10527340    -0.31883203  -100.53576997    -0.00000011    -0.00000006  0.37D-08  0.23D-08  6503.49
   31     1     1     1.10530260    -0.31883210  -100.53577004    -0.00000007    -0.00000004  0.30D-08  0.16D-08  6726.54
   32     1     1     1.10532347    -0.31883215  -100.53577009    -0.00000005    -0.00000003  0.20D-08  0.11D-08  6949.58
   33     1     1     1.10534044    -0.31883218  -100.53577012    -0.00000003    -0.00000002  0.13D-08  0.80D-09  7172.64
   34     1     1     1.10535542    -0.31883220  -100.53577014    -0.00000002    -0.00000001  0.81D-09  0.47D-09  7395.69
   35     1     1     1.10536828    -0.31883222  -100.53577016    -0.00000001    -0.00000001  0.62D-09  0.35D-09  7618.73
   36     1     1     1.10537739    -0.31883223  -100.53577017    -0.00000001    -0.00000001  0.43D-09  0.24D-09  7841.79
   37     1     1     1.10538502    -0.31883223  -100.53577017    -0.00000001     0.00000000  0.29D-09  0.16D-09  8064.86
   38     1     1     1.10539173    -0.31883224  -100.53577018     0.00000000     0.00000000  0.18D-09  0.10D-09  8287.90
   39     1     1     1.10539744    -0.31883224  -100.53577018     0.00000000     0.00000000  0.14D-09  0.79D-10  8510.99
   40     1     1     1.10540157    -0.31883224  -100.53577018     0.00000000     0.00000000  0.91D-10  0.52D-10  8734.04
   41     1     1     1.10540509    -0.31883224  -100.53577019     0.00000000     0.00000000  0.66D-10  0.34D-10  8957.10
   42     1     1     1.10540810    -0.31883224  -100.53577019     0.00000000     0.00000000  0.38D-10  0.23D-10  9180.17


 =====================================
 Analysis of CPU times by interactions
 =====================================

       I      S      P

 I   0.8%
 S   1.7%  26.0%
 P   1.6%  62.0%   5.1%

 Initialization:   0.1%
 Other:            2.7%

 Total CPU:     9180.2 seconds
 =====================================



 Reference coefficients greater than 0.0500000
 =============================================
 22222200020           0.9258997
 22222/\00/\          -0.0975325
 22222020020          -0.0816090
 22222200002          -0.0816090
 2222/20\0/\          -0.0650938

 Coefficients of doubly external configurations greater than 0.0500000
 =====================================================================

 PAIR    I     J   ->   K     L     NP  SYM  REF     COEFFICIENTS

   9    3.1   3.1     14.1  14.1     1   1    1   -0.09400970
   9    3.1   3.1     14.1  22.1     1   1    1   -0.05032655



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

 Coefficient of reference function:   C(0) = 0.95036735 (fixed)   0.95103019 (relaxed)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.00160005   -0.00110952   -0.00157161
 Singles      0.02668193   -0.06305414   -0.06344942
 Pairs        0.07889483   -0.25466854   -0.25381121
 Total        1.10717681   -0.31883221   -0.31883224
 +++++++++++++++++++++++++++++++++++++++++++++++++++

 ACPF density matrix scaling factor=   1.074298


 Reference energy                    -100.21693794
 Nuclear energy                        21.77828074
 Kinetic energy                       100.66219208
 One electron energy                 -179.64568670
 Two electron energy                   57.33163577
 Virial quotient                       -0.99874410
 Correlation energy                    -0.31883224
 !AQCC STATE 1.1 Energy              -100.535770187207
 !AQCC STATE 1.1 Dipole moment          0.00000000     0.00000000     0.94479787
 Dipole moment /Debye                   0.00000000     0.00000000     2.40127937


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       62.70       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI
 CPU TIMES  *     88406.48   9199.89      6.01      4.75      7.04   8753.56      5.93      4.17      7.06   8093.44      6.00
 REAL TIME  *     88935.37 SEC
 DISK USED  *         3.45 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING EAQCC(16)      =      -100.53577019  AU                              

 DO IR1                 =        17.00000000   

 DO IR2                 =         1.00000000   
 SETTING I              =        17.00000000                                  
 SETTING R1(17)         =         4.00000000                                  
 SETTING R2(17)         =         2.10000000                                  
 SETTING THETA(17)      =       180.00000000                                  


 Recomputing integrals since geometry changed

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: Linear
 User-specified symmetry elements: X
 Symmetry elements: X
 Rotational constants:      32.6604312     32.6604312      0.0000000 GHz

 Point group  Cs  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  B       5.00    0.000000000    0.000000000    1.062897459
   2  H       1.00    0.000000000    0.000000000    5.062897459
   3  O       8.00    0.000000000    0.000000000   -1.037102541

 Bond lengths in Bohr (Angstrom)

 1-3  2.100000000
     (1.111272139)

 NUCLEAR CHARGE:                   14
 NUMBER OF PRIMITIVE AOS:         189
 NUMBER OF SYMMETRY AOS:          167
 NUMBER OF CONTRACTIONS:          141   (  94A'  +  47A"  )
 NUMBER OF CORE ORBITALS:           2   (   2A'  +   0A"  )
 NUMBER OF VALENCE ORBITALS:        9   (   7A'  +   2A"  )


 NUCLEAR REPULSION ENERGY   21.60909446

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 2 1 2   1 2 1 2 1 2 1 2 1 1   3 2 1 3 2 1 3 2 1 3   2 2 1 4 3 2 1 4 3 1
                                        1 1 1 2 1 2 1 2 1 1   3 2 1 3 2 1 1 1 1 1   1 1 2 1 2 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2
                                        1 3 2 1 3 2 2 1 4 3   2 1 4 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2   1 1 1 2 1 2 1 1 1 1   1 1 1 2 1 2 1 2 1 2
                                        1 1 3 2 1 3 2

 Eigenvalues of metric

         1 0.104E-03 0.211E-03 0.116E-02 0.117E-02 0.169E-02 0.224E-02 0.518E-02 0.547E-02
         2 0.116E-02 0.825E-02 0.131E-01 0.244E-01 0.325E-01 0.483E-01 0.877E-01 0.966E-01
 

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

     58.196 MB (compressed) written to integral file ( 21.7%)

     Node minimum: 58.196 MB, node maximum: 58.196 MB
 

 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   25716661.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   2  SEGMENT LENGTH:   15991891      RECORD LENGTH: 524288

 Memory used in sort:      16.55 MW

 SORT1 READ    33388028. AND WROTE     9706112. INTEGRALS IN     29 RECORDS. CPU TIME:     0.93 SEC, REAL TIME:     1.13 SEC
 SORT2 READ     9706112. AND WROTE    25716661. INTEGRALS IN    222 RECORDS. CPU TIME:     1.28 SEC, REAL TIME:     1.46 SEC

 Node minimum:    25716661.  Node maximum:    25716661. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       53.44       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC
 CPU TIMES  *     88413.54      7.04   9199.89      6.01      4.75      7.04   8753.56      5.93      4.17      7.06   8093.44
 REAL TIME  *     88942.91 SEC
 DISK USED  *         3.45 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:       7+    7-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 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) 



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

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -100.04696172    115.879781   0.000000   0.000000   1.096698    0
    2      0.000D+00      0.522D-03      -100.04748186    115.856411   0.000000   0.000000   1.109362    1
    3      0.148D-02      0.950D-04      -100.04751240    115.819032   0.000000   0.000000   1.097556    2
    4      0.278D-03      0.376D-04      -100.04751476    115.832250   0.000000   0.000000   1.096010    3
    5      0.930D-04      0.183D-04      -100.04751534    115.824502   0.000000   0.000000   1.092880    4
    6      0.560D-04      0.162D-05      -100.04751535    115.824267   0.000000   0.000000   1.092304    5
    7      0.112D-04      0.272D-06      -100.04751535    115.824264   0.000000   0.000000   1.092227    6
    8      0.726D-06      0.554D-07      -100.04751535    115.824261   0.000000   0.000000   1.092223    0
 
 Final occupancy:   6   1
 
 !RHF STATE 1.1 Energy               -100.047515349748
 Nuclear energy                        21.60909446
 One-electron energy                 -179.56874039
 Two-electron energy                   57.91213058
 Virial quotient                       -1.00015095
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000     1.09222308
 Dipole moment /Debye                   0.00000000     0.00000000     2.77597235

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


   Orb  Occ    Energy  Couls-En    Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1   2   -20.5663  -55.0336 -0.003259 -0.014649  0.002584  0.002417 -0.001632 -0.000053 -0.000433  0.000000 -0.002151  0.000000
                                 0.004688  0.000000  0.000091  0.000000  0.000087  0.000000  0.000002  0.000000 -0.000162  0.000432
                                 0.000000  0.000000  0.000182  0.000000  0.000000  0.000012  0.000000  0.000000 -0.000160  0.000000
                                 0.000000  0.000000 -0.000148  0.000000  0.000000  0.000000 -0.000802  0.000000  0.000000 -0.000101
                                 0.000357  0.000726  0.000274  0.000000 -0.000005  0.000000 -0.000084  0.000000 -0.000105  0.000020
                                 0.000000  0.000000 -0.000128  0.000000  0.000000  0.997745 -0.007754  0.003667  0.012375 -0.001232
                                 0.000011  0.002977  0.000000  0.003140  0.000000 -0.002703  0.000000  0.005846  0.000000  0.000353
                                 0.000000  0.000006  0.000000  0.000935  0.000254  0.000000  0.000000 -0.000144  0.000000  0.000000
                                -0.000020  0.000000  0.000000  0.001951  0.000000  0.000000  0.000000 -0.000077  0.000000  0.000000
                                 0.000000  0.000085  0.000000  0.000000

   2.1   2    -7.6827  -24.1760  0.992485 -0.028250  0.006668  0.016020 -0.002804 -0.001001  0.001161  0.000000  0.008691  0.000000
                                 0.001275  0.000000 -0.008346  0.000000  0.000971  0.000000 -0.000012  0.000000  0.000510 -0.000285
                                 0.000000  0.000000 -0.002053  0.000000  0.000000 -0.000027  0.000000  0.000000  0.001015  0.000000
                                 0.000000  0.000000 -0.000197  0.000000  0.000000  0.000000 -0.000497  0.000000  0.000000 -0.000420
                                 0.000662  0.002798 -0.000488  0.000000  0.000153  0.000000 -0.000852  0.000000 -0.001670  0.000060
                                 0.000000  0.000000  0.000638  0.000000  0.000000 -0.000832  0.003643 -0.000567  0.013014 -0.000135
                                 0.000012 -0.006804  0.000000  0.003154  0.000000  0.002994  0.000000  0.007085  0.000000  0.000070
                                 0.000000  0.000009  0.000000 -0.000970  0.000856  0.000000  0.000000  0.002423  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.001556  0.000000  0.000000  0.000000  0.001039  0.000000  0.000000
                                 0.000000  0.000388  0.000000  0.000000

   3.1   2    -1.3819  -11.1394 -0.057157  0.267486  0.017631 -0.103795 -0.015220 -0.002928 -0.009340  0.000000 -0.373825  0.000000
                                 0.092128  0.000000  0.135102  0.000000 -0.003010  0.000000 -0.000360  0.000000 -0.001159  0.029618
                                 0.000000  0.000000  0.022428  0.000000  0.000000  0.000630  0.000000  0.000000 -0.007427  0.000000
                                 0.000000  0.000000 -0.009539  0.000000  0.000000  0.000000 -0.005017  0.000000  0.000000 -0.000886
                                 0.002793  0.006114  0.003415  0.000000  0.000391  0.000000 -0.002870  0.000000  0.000199  0.000496
                                 0.000000  0.000000  0.000854  0.000000  0.000000 -0.017593  0.830698  0.002046 -0.100465 -0.004833
                                -0.001178  0.018655  0.000000  0.204106  0.000000 -0.007270  0.000000 -0.050156  0.000000  0.000333
                                 0.000000  0.000146  0.000000 -0.003346  0.006815  0.000000  0.000000  0.018831  0.000000  0.000000
                                 0.000330  0.000000  0.000000  0.001769  0.000000  0.000000  0.000000  0.005370  0.000000  0.000000
                                 0.000000  0.002135  0.000000  0.000000

   4.1   2    -0.6585   -9.2517 -0.017722  0.479242  0.004301 -0.064124 -0.004581 -0.001278 -0.002577  0.000000 -0.387511  0.000000
                                 0.048747  0.000000  0.115217  0.000000 -0.002056  0.000000 -0.000282  0.000000 -0.001269  0.024464
                                 0.000000  0.000000  0.035631  0.000000  0.000000  0.000477  0.000000  0.000000 -0.003433  0.000000
                                 0.000000  0.000000 -0.008922  0.000000  0.000000  0.000000 -0.005875  0.000000  0.000000  0.030418
                                 0.000626  0.004390  0.002540  0.000000  0.000239  0.000000 -0.004558  0.000000 -0.002322  0.000507
                                 0.000000  0.000000  0.002327  0.000000  0.000000 -0.008221 -0.364276  0.002388 -0.265666 -0.002182
                                -0.000458 -0.107993  0.000000  0.839901  0.000000 -0.024070  0.000000 -0.105636  0.000000  0.000594
                                 0.000000  0.000344  0.000000 -0.002470  0.009700  0.000000  0.000000  0.019909  0.000000  0.000000
                                 0.000383  0.000000  0.000000 -0.000973  0.000000  0.000000  0.000000  0.005335  0.000000  0.000000
                                 0.000000  0.001891  0.000000  0.000000

   5.1   2    -0.5619   -8.6886  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.499594  0.000000 -0.086479
                                 0.000000 -0.141116  0.000000  0.000298  0.000000  0.000338  0.000000 -0.002237  0.000000  0.000000
                                 0.000000 -0.036972  0.000000  0.000000 -0.021900  0.000000  0.000000 -0.000568  0.000000  0.000000
                                 0.001977  0.009504  0.000000  0.000000  0.000000  0.001382  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.000229  0.000000  0.001776  0.000000 -0.000328  0.000000  0.000000
                                 0.000000 -0.000212  0.000000  0.000000  0.000119  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.790756  0.000000  0.008097  0.000000  0.003031  0.000000  0.000854  0.000000
                                 0.000326  0.000000  0.024160  0.000000  0.000000  0.000000  0.010326  0.000000  0.000000  0.030059
                                 0.000000  0.000000  0.000409  0.000000  0.000000  0.011397  0.005875  0.000000  0.000000  0.000000
                                 0.002525  0.000000  0.000000  0.000000

   6.1   2    -0.4592   -4.6787  0.006473 -0.358705  0.021602 -0.165848  0.001295  0.000100 -0.017920  0.000000 -0.444911  0.000000
                                 0.012312  0.000000  0.125260  0.000000 -0.000660  0.000000 -0.000296  0.000000 -0.006135  0.000291
                                 0.000000  0.000000 -0.034264  0.000000  0.000000  0.000048  0.000000  0.000000 -0.006182  0.000000
                                 0.000000  0.000000 -0.005249  0.000000  0.000000  0.000000 -0.001842  0.000000  0.000000 -0.569765
                                 0.027140 -0.044035 -0.007489  0.000000  0.002650  0.000000  0.017085  0.000000  0.032479 -0.001007
                                 0.000000  0.000000 -0.001977  0.000000  0.000000 -0.000500  0.040069  0.000807 -0.026645 -0.000303
                                -0.000010  0.073417  0.000000  0.159166  0.000000 -0.004783  0.000000 -0.032930  0.000000  0.000087
                                 0.000000  0.000065  0.000000  0.024858  0.002841  0.000000  0.000000  0.004936  0.000000  0.000000
                                 0.000110  0.000000  0.000000 -0.009458  0.000000  0.000000  0.000000  0.002386  0.000000  0.000000
                                 0.000000 -0.001187  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2   2    -0.5619   -8.6886  0.499594 -0.086479 -0.141116  0.000298  0.000338 -0.002237  0.000000 -0.036972  0.000000 -0.021900
                                 0.000000 -0.000568  0.000000  0.001977  0.009504  0.000000  0.000000  0.001382  0.000000  0.000000
                                 0.000229  0.001776 -0.000328  0.000000 -0.000212  0.000000  0.000119  0.790756  0.008097  0.003031
                                 0.000854  0.000326  0.024160  0.000000  0.010326  0.000000  0.030059  0.000000  0.000409  0.000000
                                 0.011397  0.005875  0.000000  0.000000  0.002525  0.000000  0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       53.45       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT
 CPU TIMES  *     88418.24      4.71      7.04   9199.89      6.01      4.75      7.04   8753.56      5.93      4.17      7.06
 REAL TIME  *     88947.75 SEC
 DISK USED  *         3.45 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ESCF(17)       =      -100.04751535  AU                              

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals:  2 (  2  0 )
 Number of active  orbitals:       9 (  7  2 )
 Number of external orbitals:    130 ( 85 45 )

 State symmetry 1

 Number of electrons:    10    Spin symmetry=Singlet   Space symmetry=1
 Number of states:        1
 Number of CSFs:       2744   (8036 determinants, 15876 intermediate states)

 Iteration controls:
             1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
 DIAGCI      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 WERNER      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 INTERNAL    F  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 1 2 3 2 1 1 1   2 1 2 1 3 1 2 3 4 2   1 1 2 3 1 1 3 2 2 1
                                        2 1 1 3 2 1 2 4 3 1   4 2 3 1 1 2 3 1 1 2   1 3 2 2 1 2 1 1 1 4   3 2 3 1 2 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 1   2 3 1 1 2 2 1 1 1 2   1 1 3 2 3 1 2 1 2 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Wavefunction dump at record             2140.2

 Convergence thresholds  0.10E-01 (gradient)  0.10E-05 (energy)  0.10E-02 (step length)

 Number of orbital rotations:     869     (  14 Core/Active  170 Core/Virtual   0 Active/Active  685 Active/Virtual)
 Total number of variables:      8905


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   70   23    0    -100.18938052    -100.18992476   -0.00054424    0.04091665 0.00004756 0.00027703  0.24D-01      2.32
   2   44   18    0    -100.18992622    -100.18992631   -0.00000009    0.00029480 0.00000001 0.00004204  0.11D-02      4.47
   3   20   15    0    -100.18992631    -100.18992631    0.00000000    0.00000353 0.00000112 0.00000836  0.14D-03      6.42

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.66D-06

 
 First order charge density matrix for state 1.1 saved on record  2140.2 (density set 1)

 Results for state 1.1
 =====================

 !MCSCF STATE 1.1 Energy             -100.189926310540
 Nuclear energy                        21.60909446
 Kinetic energy                       100.29069156
 One electron energy                 -179.41314899
 Two electron energy                   57.61412823
 Virial ratio                           1.99899527

 !MCSCF STATE 1.1 Dipole moment         0.00000000     0.00000000     0.90066624
 Dipole moment /Debye                   0.00000000     0.00000000     2.28911531


 NATURAL ORBITALS                                        
 ================                                        

   Orb     Occ        Energy       Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1  2.00000   -19.248208    -0.057946 -0.120888  0.007124 -0.035072 -0.000668  0.000133 -0.004948  0.000000 -0.092067  0.000000
                                 0.004365  0.000000  0.023704  0.000000 -0.000018  0.000000 -0.000054  0.000000 -0.001659 -0.000703
                                 0.000000  0.000000 -0.009403  0.000000  0.000000 -0.000001  0.000000  0.000000 -0.001550  0.000000
                                 0.000000  0.000000 -0.001064  0.000000  0.000000  0.000000 -0.001043  0.000000  0.000000 -0.143435
                                 0.007115 -0.010839 -0.001908  0.000000  0.000624  0.000000  0.004306  0.000000  0.007794 -0.000256
                                 0.000000  0.000000 -0.000712  0.000000  0.000000  0.964242 -0.004941  0.004140  0.014583 -0.001043
                                -0.000038  0.022288  0.000000  0.013703  0.000000 -0.003162  0.000000  0.001628  0.000000  0.000309
                                 0.000000  0.000009  0.000000  0.007014  0.000452  0.000000  0.000000 -0.000055  0.000000  0.000000
                                -0.000007  0.000000  0.000000 -0.000475  0.000000  0.000000  0.000000  0.000190  0.000000  0.000000
                                 0.000000 -0.000330  0.000000  0.000000

   2.1  2.00000    -7.520552     0.983536 -0.090685  0.009822 -0.005723 -0.002240 -0.000930 -0.001470  0.000000 -0.044713  0.000000
                                 0.001418  0.000000  0.005546  0.000000  0.000866  0.000000 -0.000045  0.000000 -0.000361 -0.000807
                                 0.000000  0.000000 -0.007735  0.000000  0.000000 -0.000015  0.000000  0.000000  0.000192  0.000000
                                 0.000000  0.000000 -0.000796  0.000000  0.000000  0.000000 -0.000660  0.000000  0.000000 -0.084394
                                 0.004655 -0.003789 -0.001762  0.000000  0.000530  0.000000  0.001670  0.000000  0.002874 -0.000096
                                 0.000000  0.000000  0.000324  0.000000  0.000000  0.020863  0.003628 -0.000296  0.014692 -0.000132
                                 0.000029  0.004212  0.000000  0.008829  0.000000  0.002426  0.000000  0.004739  0.000000  0.000071
                                 0.000000  0.000010  0.000000  0.002533  0.000983  0.000000  0.000000  0.002371  0.000000  0.000000
                                 0.000005  0.000000  0.000000  0.000142  0.000000  0.000000  0.000000  0.001205  0.000000  0.000000
                                 0.000000  0.000119  0.000000  0.000000

   3.1  1.99969    -1.932182     0.121419  0.412264 -0.016978  0.139049 -0.004045 -0.000680  0.016718  0.000000  0.329557  0.000000
                                 0.003976  0.000000 -0.085495  0.000000  0.000266  0.000000  0.000205  0.000000  0.005527  0.005016
                                 0.000000  0.000000  0.037144  0.000000  0.000000  0.000064  0.000000  0.000000  0.004970  0.000000
                                 0.000000  0.000000  0.003221  0.000000  0.000000  0.000000  0.000686  0.000000  0.000000  0.543368
                                -0.025550  0.043865  0.008479  0.000000 -0.002389  0.000000 -0.016687  0.000000 -0.029856  0.001059
                                 0.000000  0.000000  0.002186  0.000000  0.000000  0.254334 -0.012564  0.000619 -0.011958 -0.000824
                                -0.000182 -0.073818  0.000000 -0.022052  0.000000  0.000617  0.000000  0.014503  0.000000  0.000113
                                 0.000000 -0.000001  0.000000 -0.022738 -0.000616  0.000000  0.000000  0.000020  0.000000  0.000000
                                -0.000028  0.000000  0.000000  0.009538  0.000000  0.000000  0.000000 -0.000979  0.000000  0.000000
                                 0.000000  0.001643  0.000000  0.000000

   4.1  1.98835    -1.349487    -0.046339  0.151913  0.015953 -0.103767 -0.011864 -0.002350 -0.008616  0.000000 -0.308281  0.000000
                                 0.073238  0.000000  0.114366  0.000000 -0.002443  0.000000 -0.000305  0.000000 -0.000664  0.022667
                                 0.000000  0.000000  0.012325  0.000000  0.000000  0.000499  0.000000  0.000000 -0.005413  0.000000
                                 0.000000  0.000000 -0.007155  0.000000  0.000000  0.000000 -0.003064  0.000000  0.000000 -0.044459
                                 0.004109  0.000753  0.001480  0.000000  0.000491  0.000000 -0.000463  0.000000  0.002940  0.000276
                                 0.000000  0.000000  0.000298  0.000000  0.000000 -0.019790  0.879113  0.009236 -0.048297 -0.005857
                                -0.001298  0.050884  0.000000  0.027522  0.000000 -0.003509  0.000000 -0.039801  0.000000  0.000212
                                 0.000000  0.000066  0.000000 -0.002038  0.004392  0.000000  0.000000  0.013340  0.000000  0.000000
                                 0.000235  0.000000  0.000000 -0.000201  0.000000  0.000000  0.000000  0.004175  0.000000  0.000000
                                 0.000000  0.001312  0.000000  0.000000

   5.1  1.98100    -0.692092    -0.032643  0.461706  0.014070 -0.098127 -0.008544 -0.001917 -0.007904  0.000000 -0.510803  0.000000
                                 0.073699  0.000000  0.150098  0.000000 -0.002708  0.000000 -0.000379  0.000000 -0.003073  0.027236
                                 0.000000  0.000000  0.028979  0.000000  0.000000  0.000575  0.000000  0.000000 -0.008195  0.000000
                                 0.000000  0.000000 -0.010635  0.000000  0.000000  0.000000 -0.007209  0.000000  0.000000 -0.062552
                                 0.005385  0.001479  0.002543  0.000000  0.000685  0.000000 -0.002613  0.000000  0.001732  0.000427
                                 0.000000  0.000000  0.001965  0.000000  0.000000 -0.015060 -0.160690  0.001466 -0.272814 -0.002455
                                -0.000580 -0.112229  0.000000  0.887731  0.000000 -0.037059  0.000000 -0.115633  0.000000  0.000457
                                 0.000000  0.000355  0.000000  0.000570  0.010376  0.000000  0.000000  0.023349  0.000000  0.000000
                                 0.000433  0.000000  0.000000 -0.000647  0.000000  0.000000  0.000000  0.006345  0.000000  0.000000
                                 0.000000  0.002295  0.000000  0.000000

   6.1  1.96710    -0.565284     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.522885  0.000000 -0.081336
                                 0.000000 -0.140208  0.000000  0.000267  0.000000  0.000340  0.000000 -0.002060  0.000000  0.000000
                                 0.000000 -0.035859  0.000000  0.000000 -0.024954  0.000000  0.000000 -0.000553  0.000000  0.000000
                                -0.000135  0.008607  0.000000  0.000000  0.000000  0.002305  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.000252  0.000000  0.001831  0.000000  0.000242  0.000000  0.000000
                                 0.000000 -0.000210  0.000000  0.000000 -0.000074  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.809087  0.000000 -0.006944  0.000000 -0.023993  0.000000  0.000534  0.000000
                                 0.000307  0.000000  0.019520  0.000000  0.000000  0.000000  0.009837  0.000000  0.000000  0.028541
                                 0.000000  0.000000  0.000403  0.000000  0.000000  0.009408  0.005605  0.000000  0.000000  0.000000
                                 0.002558  0.000000  0.000000  0.000000

   7.1  0.03337     0.647279     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.943780  0.000000 -0.079077
                                 0.000000 -0.292473  0.000000 -0.004050  0.000000  0.000582  0.000000 -0.007120  0.000000  0.000000
                                 0.000000 -0.076215  0.000000  0.000000 -0.080221  0.000000  0.000000 -0.000241  0.000000  0.000000
                                 0.026060  0.030791  0.000000  0.000000  0.000000  0.016573  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.000668  0.000000  0.003070  0.000000 -0.011116  0.000000  0.000000
                                 0.000000 -0.000818  0.000000  0.000000  0.003653  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000 -1.454915  0.000000  0.327715  0.000000  0.701866  0.000000  0.012018  0.000000
                                 0.000041  0.000000  0.063531  0.000000  0.000000  0.000000  0.006166  0.000000  0.000000  0.010637
                                 0.000000  0.000000  0.000418  0.000000  0.000000  0.015523 -0.001209  0.000000  0.000000  0.000000
                                 0.001516  0.000000  0.000000  0.000000

   8.1  0.01833     1.263560     0.209749  1.773560  0.038623  0.427558  0.061747  0.012527  0.127696  0.000000 -1.203252  0.000000
                                -0.251680  0.000000 -0.091778  0.000000  0.014306  0.000000 -0.000264  0.000000  0.029325  0.061354
                                 0.000000  0.000000  0.269894  0.000000  0.000000 -0.000240  0.000000  0.000000  0.044798  0.000000
                                 0.000000  0.000000 -0.004587  0.000000  0.000000  0.000000 -0.086259  0.000000  0.000000 -0.157098
                                 0.016256  0.027158 -0.056155  0.000000  0.000058  0.000000  0.003857  0.000000  0.005612  0.000965
                                 0.000000  0.000000 -0.002655  0.000000  0.000000 -0.027046 -0.252570  0.027918 -1.440915 -0.008679
                                -0.001957 -1.076995  0.000000 -1.724591  0.000000  0.394642  0.000000  0.627826  0.000000  0.014885
                                 0.000000  0.000356  0.000000 -0.093062  0.019739  0.000000  0.000000 -0.017698  0.000000  0.000000
                                 0.001202  0.000000  0.000000  0.003347  0.000000  0.000000  0.000000 -0.002954  0.000000  0.000000
                                 0.000000  0.000769  0.000000  0.000000

   9.1  0.01168     1.236826    -0.137647 -0.328020  0.094176 -0.089041 -0.071713 -0.004820 -0.016148  0.000000 -0.479106  0.000000
                                 0.209094  0.000000  0.145647  0.000000  0.002100  0.000000 -0.000445  0.000000 -0.001137  0.028353
                                 0.000000  0.000000  0.058374  0.000000  0.000000 -0.000089  0.000000  0.000000  0.011770  0.000000
                                 0.000000  0.000000 -0.005856  0.000000  0.000000  0.000000 -0.036337  0.000000  0.000000 -0.045162
                                 0.015070  0.010015  0.005338  0.000000  0.000012  0.000000  0.003752  0.000000  0.006471  0.000244
                                 0.000000  0.000000 -0.006634  0.000000  0.000000 -0.045474 -1.417340 -0.532172  1.767367  0.032618
                                -0.004853  0.338410  0.000000  0.136724  0.000000 -0.117543  0.000000  0.010865  0.000000 -0.003233
                                 0.000000 -0.000079  0.000000  0.044780 -0.014276  0.000000  0.000000  0.029600  0.000000  0.000000
                                -0.000225  0.000000  0.000000  0.093097  0.000000  0.000000  0.000000 -0.005390  0.000000  0.000000
                                 0.000000  0.009507  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2  1.96710    -0.565284     0.522885 -0.081336 -0.140208  0.000267  0.000340 -0.002060  0.000000 -0.035859  0.000000 -0.024954
                                 0.000000 -0.000553  0.000000 -0.000135  0.008607  0.000000  0.000000  0.002305  0.000000  0.000000
                                 0.000252  0.001831  0.000242  0.000000 -0.000210  0.000000 -0.000074  0.809087 -0.006944 -0.023993
                                 0.000534  0.000307  0.019520  0.000000  0.009837  0.000000  0.028541  0.000000  0.000403  0.000000
                                 0.009408  0.005605  0.000000  0.000000  0.002558  0.000000  0.000000

   2.2  0.03337     0.647279     0.943780 -0.079077 -0.292473 -0.004050  0.000582 -0.007120  0.000000 -0.076215  0.000000 -0.080221
                                 0.000000 -0.000241  0.000000  0.026060  0.030791  0.000000  0.000000  0.016573  0.000000  0.000000
                                 0.000668  0.003070 -0.011116  0.000000 -0.000818  0.000000  0.003653 -1.454915  0.327715  0.701866
                                 0.012018  0.000041  0.063531  0.000000  0.006166  0.000000  0.010637  0.000000  0.000418  0.000000
                                 0.015523 -0.001209  0.000000  0.000000  0.001516  0.000000  0.000000
 

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 1 2 3 2 1 1 1   2 1 2 1 1 3 2 3 4 2   1 1 3 1 2 1 2 3 2 1
                                        2 1 1 3 1 2 2 4 3 1   4 2 3 1 1 2 3 1 1 2   1 3 2 2 1 2 1 1 1 4   3 2 3 1 2 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 1   2 3 1 2 1 1 2 1 1 2   1 1 3 2 3 1 2 1 2 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Natural orbital dump at molpro section                    2140.2    (Orbital set 2)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       61.92       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF
 CPU TIMES  *     88426.19      7.93      4.71      7.04   9199.89      6.01      4.75      7.04   8753.56      5.93      4.17
 REAL TIME  *     88956.27 SEC
 DISK USED  *         3.45 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ECASSCF(17)    =      -100.18992631  HARTREE                         

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J. Werner, P.J. Knowles, 1987


 AQCC calculation, internal factor=   1.00000     external factor=   0.27473


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

 Number of optimized states:  1  Roots:   1
 Number of reference states:  1  Roots:   1

 Reference symmetry:                   1   Singlet 
 Number of electrons:                 14
 Maximum number of shells:             7
 Maximum number of spin couplings:   132

 Reference space:     1589 conf     2744 CSFs
 N elec internal:    12177 conf    28350 CSFs
 N-1 el internal:    15865 conf    62496 CSFs
 N-2 el internal:    13952 conf    90858 CSFs

 Number of electrons in valence space:                     14
 Maximum number of open shell orbitals in reference space:  8
 Maximum number of open shell orbitals in internal spaces: 12


 Number of closed-shell orbitals:   2 (   2   0 )
 Number of active  orbitals:        9 (   7   2 )
 Number of external orbitals:     130 (  85  45 )
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 Coulomb and exchange operators available. No transformation done.

 Number of p-space configurations:   1

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy 
   1        -100.18992631

 Number of blocks in overlap matrix:    24   Smallest eigenvalue:  0.38D-02
 Number of N-2 electron functions:     121
 Number of N-1 electron functions:   62496

 Number of internal configurations:                14532
 Number of singly external configurations:       4080720
 Number of doubly external configurations:        531540
 Total number of contracted configurations:      4626792
 Total number of uncontracted configurations:  399889092

 Diagonal Coupling coefficients finished.               Storage: 4923029 words, CPU-Time:     10.06 seconds.
 Energy denominators for pairs finished in 1 passes.    Storage:  910824 words, CPU-time:      0.02 seconds.

  ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000  -100.18992631     0.00000000    -0.24799964  0.80D-02  0.17D-01    20.66
    2     1     1     1.02916364    -0.26835962  -100.45828594    -0.26835962    -0.01789350  0.58D-03  0.11D-02   245.44
    3     1     1     1.04216095    -0.29137638  -100.48130269    -0.02301675    -0.00806044  0.31D-03  0.11D-02   469.70
    4     1     1     1.06230664    -0.30381665  -100.49374296    -0.01244027    -0.00448531  0.18D-03  0.30D-03   694.08
    5     1     1     1.07919007    -0.31251078  -100.50243709    -0.00869413    -0.00318721  0.18D-03  0.30D-03   918.61
    6     1     1     1.08486975    -0.31721933  -100.50714564    -0.00470855    -0.00193663  0.16D-03  0.88D-04  1143.00
    7     1     1     1.09112688    -0.31995592  -100.50988223    -0.00273659    -0.00131728  0.93D-04  0.70D-04  1367.24
    8     1     1     1.09998502    -0.32180511  -100.51173142    -0.00184919    -0.00083203  0.48D-04  0.58D-04  1591.17
    9     1     1     1.10655165    -0.32307274  -100.51299905    -0.00126763    -0.00056385  0.29D-04  0.43D-04  1815.11
   10     1     1     1.11159028    -0.32386989  -100.51379620    -0.00079715    -0.00036776  0.29D-04  0.16D-04  2039.00
   11     1     1     1.11543899    -0.32433520  -100.51426151    -0.00046531    -0.00023960  0.19D-04  0.11D-04  2262.93
   12     1     1     1.11902495    -0.32463543  -100.51456174    -0.00030024    -0.00014802  0.11D-04  0.79D-05  2486.84
   13     1     1     1.12198380    -0.32483884  -100.51476515    -0.00020340    -0.00009557  0.57D-05  0.54D-05  2710.75
   14     1     1     1.12412974    -0.32496910  -100.51489541    -0.00013026    -0.00006177  0.44D-05  0.32D-05  2934.38
   15     1     1     1.12559241    -0.32504664  -100.51497295    -0.00007754    -0.00004074  0.34D-05  0.19D-05  3157.98
   16     1     1     1.12685219    -0.32509538  -100.51502169    -0.00004874    -0.00002537  0.21D-05  0.11D-05  3381.53
   17     1     1     1.12797320    -0.32512816  -100.51505447    -0.00003278    -0.00001627  0.10D-05  0.82D-06  3605.11
   18     1     1     1.12878655    -0.32514958  -100.51507589    -0.00002142    -0.00001056  0.71D-06  0.59D-06  3828.37
   19     1     1     1.12936283    -0.32516272  -100.51508903    -0.00001314    -0.00000690  0.59D-06  0.30D-06  4051.37
   20     1     1     1.12982845    -0.32517090  -100.51509721    -0.00000817    -0.00000439  0.37D-06  0.18D-06  4274.35
   21     1     1     1.13023261    -0.32517643  -100.51510274    -0.00000553    -0.00000280  0.19D-06  0.14D-06  4497.30
   22     1     1     1.13053438    -0.32518009  -100.51510640    -0.00000366    -0.00000186  0.12D-06  0.10D-06  4720.28
   23     1     1     1.13077585    -0.32518245  -100.51510876    -0.00000235    -0.00000124  0.11D-06  0.50D-07  4943.25
   24     1     1     1.13096106    -0.32518393  -100.51511024    -0.00000148    -0.00000081  0.67D-07  0.34D-07  5166.25
   25     1     1     1.13111378    -0.32518495  -100.51511126    -0.00000102    -0.00000052  0.38D-07  0.27D-07  5389.26
   26     1     1     1.13123262    -0.32518563  -100.51511194    -0.00000068    -0.00000035  0.23D-07  0.18D-07  5612.28
   27     1     1     1.13133539    -0.32518608  -100.51511239    -0.00000045    -0.00000024  0.21D-07  0.96D-08  5835.31
   28     1     1     1.13141155    -0.32518637  -100.51511268    -0.00000029    -0.00000016  0.13D-07  0.70D-08  6058.30
   29     1     1     1.13147252    -0.32518657  -100.51511288    -0.00000020    -0.00000010  0.78D-08  0.54D-08  6281.32
   30     1     1     1.13152297    -0.32518670  -100.51511301    -0.00000014    -0.00000007  0.47D-08  0.32D-08  6504.36
   31     1     1     1.13156680    -0.32518679  -100.51511310    -0.00000009    -0.00000005  0.41D-08  0.20D-08  6727.36
   32     1     1     1.13159859    -0.32518685  -100.51511316    -0.00000006    -0.00000003  0.26D-08  0.15D-08  6950.34
   33     1     1     1.13162428    -0.32518689  -100.51511320    -0.00000004    -0.00000002  0.17D-08  0.11D-08  7173.37
   34     1     1     1.13164638    -0.32518692  -100.51511323    -0.00000003    -0.00000001  0.10D-08  0.62D-09  7396.37
   35     1     1     1.13166536    -0.32518694  -100.51511325    -0.00000002    -0.00000001  0.83D-09  0.45D-09  7619.41
   36     1     1     1.13167889    -0.32518695  -100.51511326    -0.00000001    -0.00000001  0.54D-09  0.31D-09  7842.48
   37     1     1     1.13169018    -0.32518696  -100.51511327    -0.00000001     0.00000000  0.37D-09  0.22D-09  8065.50
   38     1     1     1.13169992    -0.32518696  -100.51511327    -0.00000001     0.00000000  0.22D-09  0.13D-09  8288.57
   39     1     1     1.13170820    -0.32518697  -100.51511328     0.00000000     0.00000000  0.18D-09  0.10D-09  8511.59
   40     1     1     1.13171419    -0.32518697  -100.51511328     0.00000000     0.00000000  0.11D-09  0.66D-10  8734.63
   41     1     1     1.13171928    -0.32518697  -100.51511328     0.00000000     0.00000000  0.85D-10  0.45D-10  8957.67
   42     1     1     1.13172358    -0.32518697  -100.51511328     0.00000000     0.00000000  0.46D-10  0.28D-10  9180.70


 =====================================
 Analysis of CPU times by interactions
 =====================================

       I      S      P

 I   0.8%
 S   1.7%  26.0%
 P   1.6%  62.0%   5.1%

 Initialization:   0.1%
 Other:            2.7%

 Total CPU:     9180.7 seconds
 =====================================



 Reference coefficients greater than 0.0500000
 =============================================
 22222200020           0.9148342
 22222/\00/\          -0.0964069
 22222020020          -0.0807845
 22222200002          -0.0807844
 2222/20\0/\          -0.0645759

 Coefficients of singly external configurations greater than 0.0500000
 =====================================================================

 2202220\020  14.1     0.0647860

 Coefficients of doubly external configurations greater than 0.0500000
 =====================================================================

 PAIR    I     J   ->   K     L     NP  SYM  REF     COEFFICIENTS

   9    3.1   3.1     14.1  14.1     1   1    1   -0.12350876
   9    3.1   3.1     14.1  19.1     1   1    1    0.05462528
   9    3.1   3.1     14.1  22.1     1   1    1   -0.05406806



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

 Coefficient of reference function:   C(0) = 0.93912600 (fixed)   0.93989597 (relaxed)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.00187124   -0.00112861   -0.00167336
 Singles      0.03283153   -0.06439125   -0.06485178
 Pairs        0.09913853   -0.25966707   -0.25866183
 Total        1.13384130   -0.32518692   -0.32518697
 +++++++++++++++++++++++++++++++++++++++++++++++++++

 ACPF density matrix scaling factor=   1.092199


 Reference energy                    -100.18992631
 Nuclear energy                        21.60909446
 Kinetic energy                       100.66763124
 One electron energy                 -179.28388539
 Two electron energy                   57.15967765
 Virial quotient                       -0.99848494
 Correlation energy                    -0.32518697
 !AQCC STATE 1.1 Energy              -100.515113284505
 !AQCC STATE 1.1 Dipole moment          0.00000000     0.00000000     0.93855180
 Dipole moment /Debye                   0.00000000     0.00000000     2.38540447


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       61.92       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI
 CPU TIMES  *     97626.63   9200.43      7.93      4.71      7.04   9199.89      6.01      4.75      7.04   8753.56      5.93
 REAL TIME  *     98208.16 SEC
 DISK USED  *         3.45 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING EAQCC(17)      =      -100.51511328  AU                              

 DO IR1                 =        18.00000000   

 DO IR2                 =         1.00000000   
 SETTING I              =        18.00000000                                  
 SETTING R1(18)         =         4.50000000                                  
 SETTING R2(18)         =         2.10000000                                  
 SETTING THETA(18)      =       180.00000000                                  


 Recomputing integrals since geometry changed

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: Linear
 User-specified symmetry elements: X
 Symmetry elements: X
 Rotational constants:      29.7794001     29.7794001      0.0000000 GHz

 Point group  Cs  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  B       5.00    0.000000000    0.000000000    1.044780342
   2  H       1.00    0.000000000    0.000000000    5.544780342
   3  O       8.00    0.000000000    0.000000000   -1.055219658

 Bond lengths in Bohr (Angstrom)

 1-3  2.100000000
     (1.111272139)

 NUCLEAR CHARGE:                   14
 NUMBER OF PRIMITIVE AOS:         189
 NUMBER OF SYMMETRY AOS:          167
 NUMBER OF CONTRACTIONS:          141   (  94A'  +  47A"  )
 NUMBER OF CORE ORBITALS:           2   (   2A'  +   0A"  )
 NUMBER OF VALENCE ORBITALS:        9   (   7A'  +   2A"  )


 NUCLEAR REPULSION ENERGY   21.37085137

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 2 1 2   1 2 1 2 1 2 1 2 1 1   3 2 1 3 2 1 3 2 1 3   2 2 1 4 3 2 1 4 3 1
                                        1 1 1 2 1 2 1 2 1 1   3 2 1 3 2 1 1 1 1 1   1 1 2 1 2 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2
                                        1 3 2 1 3 2 2 1 4 3   2 1 4 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2   1 1 1 2 1 2 1 1 1 1   1 1 1 2 1 2 1 2 1 2
                                        1 1 3 2 1 3 2

 Eigenvalues of metric

         1 0.106E-03 0.220E-03 0.116E-02 0.152E-02 0.184E-02 0.235E-02 0.572E-02 0.638E-02
         2 0.116E-02 0.839E-02 0.136E-01 0.258E-01 0.394E-01 0.514E-01 0.991E-01 0.120E+00
 

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

     56.885 MB (compressed) written to integral file ( 21.2%)

     Node minimum: 56.885 MB, node maximum: 56.885 MB
 

 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   25716661.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   2  SEGMENT LENGTH:   15991891      RECORD LENGTH: 524288

 Memory used in sort:      16.55 MW

 SORT1 READ    33388028. AND WROTE     9514263. INTEGRALS IN     28 RECORDS. CPU TIME:     0.93 SEC, REAL TIME:     1.12 SEC
 SORT2 READ     9514263. AND WROTE    25716661. INTEGRALS IN    217 RECORDS. CPU TIME:     1.25 SEC, REAL TIME:     1.45 SEC

 Node minimum:    25716661.  Node maximum:    25716661. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       52.18       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC
 CPU TIMES  *     97633.63      6.98   9200.43      7.93      4.71      7.04   9199.89      6.01      4.75      7.04   8753.56
 REAL TIME  *     98215.64 SEC
 DISK USED  *         3.45 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:       7+    7-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 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) 



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

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -100.00590658    115.373160   0.000000   0.000000   1.096868    0
    2      0.000D+00      0.674D-03      -100.00687497    115.343118   0.000000   0.000000   1.122276    1
    3      0.178D-02      0.122D-03      -100.00693493    115.290958   0.000000   0.000000   1.103003    2
    4      0.497D-03      0.433D-04      -100.00693920    115.305588   0.000000   0.000000   1.098955    3
    5      0.161D-03      0.241D-04      -100.00694008    115.295043   0.000000   0.000000   1.094962    4
    6      0.687D-04      0.249D-05      -100.00694010    115.294414   0.000000   0.000000   1.094110    5
    7      0.106D-04      0.844D-06      -100.00694011    115.294546   0.000000   0.000000   1.093989    6
    8      0.211D-05      0.246D-06      -100.00694011    115.294542   0.000000   0.000000   1.093961    0
 
 Final occupancy:   6   1
 
 !RHF STATE 1.1 Energy               -100.006940105208
 Nuclear energy                        21.37085137
 One-electron energy                 -179.02506241
 Two-electron energy                   57.64727093
 Virial quotient                       -1.00005308
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000     1.09396071
 Dipole moment /Debye                   0.00000000     0.00000000     2.78038866

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


   Orb  Occ    Energy  Couls-En    Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1   2   -20.5695  -55.0244 -0.003208 -0.014408  0.002558  0.002691 -0.001611 -0.000050 -0.000477  0.000000 -0.002143  0.000000
                                 0.004487  0.000000 -0.000247  0.000000  0.000086  0.000000  0.000002  0.000000 -0.000156  0.000442
                                 0.000000  0.000000  0.000196  0.000000  0.000000  0.000012  0.000000  0.000000 -0.000253  0.000000
                                 0.000000  0.000000 -0.000156  0.000000  0.000000  0.000000 -0.000823  0.000000  0.000000 -0.000104
                                 0.000189  0.001089  0.000299  0.000000  0.000027  0.000000 -0.000178  0.000000 -0.000409  0.000016
                                 0.000000  0.000000  0.000000  0.000000  0.000000  0.997747 -0.007754  0.003662  0.012117 -0.001232
                                 0.000012  0.002513  0.000000  0.003152  0.000000 -0.002731  0.000000  0.005731  0.000000  0.000353
                                 0.000000  0.000006  0.000000  0.000781  0.000254  0.000000  0.000000 -0.000153  0.000000  0.000000
                                -0.000020  0.000000  0.000000  0.001942  0.000000  0.000000  0.000000 -0.000079  0.000000  0.000000
                                 0.000000  0.000088  0.000000  0.000000

   2.1   2    -7.6910  -24.1564  0.991894 -0.031199  0.006543  0.018522 -0.002978 -0.001078  0.001279  0.000000  0.009783  0.000000
                                 0.002028  0.000000 -0.007958  0.000000  0.001024  0.000000 -0.000011  0.000000  0.000501 -0.000613
                                 0.000000  0.000000 -0.001636  0.000000  0.000000 -0.000020  0.000000  0.000000  0.001372  0.000000
                                 0.000000  0.000000 -0.000010  0.000000  0.000000  0.000000 -0.000353  0.000000  0.000000 -0.000178
                                 0.000226  0.001000 -0.000555  0.000000  0.000116  0.000000 -0.000408  0.000000 -0.000928 -0.000020
                                 0.000000  0.000000  0.000515  0.000000  0.000000 -0.000699  0.004170 -0.000758  0.014170 -0.000071
                                 0.000017 -0.006476  0.000000  0.003001  0.000000  0.003505  0.000000  0.008149  0.000000  0.000083
                                 0.000000  0.000008  0.000000 -0.000744  0.000857  0.000000  0.000000  0.002656  0.000000  0.000000
                                -0.000001  0.000000  0.000000  0.001923  0.000000  0.000000  0.000000  0.001062  0.000000  0.000000
                                 0.000000  0.000486  0.000000  0.000000

   3.1   2    -1.3849  -11.1288 -0.058519  0.261512  0.018579 -0.097818 -0.015771 -0.003048 -0.008529  0.000000 -0.374455  0.000000
                                 0.095574  0.000000  0.133232  0.000000 -0.003043  0.000000 -0.000358  0.000000 -0.000749  0.028886
                                 0.000000  0.000000  0.022540  0.000000  0.000000  0.000628  0.000000  0.000000 -0.007766  0.000000
                                 0.000000  0.000000 -0.009076  0.000000  0.000000  0.000000 -0.004270  0.000000  0.000000  0.000254
                                -0.000140  0.007375  0.002859  0.000000  0.000408  0.000000 -0.001408  0.000000 -0.001678  0.000090
                                 0.000000  0.000000  0.001180  0.000000  0.000000 -0.017180  0.832329  0.001637 -0.098061 -0.004662
                                -0.001152  0.014424  0.000000  0.204139  0.000000 -0.006426  0.000000 -0.048823  0.000000  0.000344
                                 0.000000  0.000146  0.000000 -0.004651  0.006855  0.000000  0.000000  0.019061  0.000000  0.000000
                                 0.000329  0.000000  0.000000  0.002507  0.000000  0.000000  0.000000  0.005390  0.000000  0.000000
                                 0.000000  0.002274  0.000000  0.000000

   4.1   2    -0.6610   -9.2531 -0.018886  0.470486  0.005140 -0.055443 -0.005060 -0.001400 -0.000581  0.000000 -0.391955  0.000000
                                 0.051886  0.000000  0.116383  0.000000 -0.002102  0.000000 -0.000282  0.000000 -0.000611  0.023485
                                 0.000000  0.000000  0.036392  0.000000  0.000000  0.000473  0.000000  0.000000 -0.002764  0.000000
                                 0.000000  0.000000 -0.008603  0.000000  0.000000  0.000000 -0.004825  0.000000  0.000000  0.022277
                                -0.001023  0.003107  0.001273  0.000000  0.000207  0.000000 -0.001963  0.000000 -0.001522  0.000059
                                 0.000000  0.000000  0.001723  0.000000  0.000000 -0.007975 -0.363959  0.002029 -0.263931 -0.002066
                                -0.000442 -0.111662  0.000000  0.841011  0.000000 -0.023311  0.000000 -0.105080  0.000000  0.000604
                                 0.000000  0.000344  0.000000 -0.003374  0.009759  0.000000  0.000000  0.020220  0.000000  0.000000
                                 0.000384  0.000000  0.000000 -0.000063  0.000000  0.000000  0.000000  0.005368  0.000000  0.000000
                                 0.000000  0.002081  0.000000  0.000000

   5.1   2    -0.5647   -8.6783  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.503394  0.000000 -0.087899
                                 0.000000 -0.144592  0.000000  0.000267  0.000000  0.000339  0.000000 -0.002210  0.000000  0.000000
                                 0.000000 -0.036664  0.000000  0.000000 -0.021941  0.000000  0.000000 -0.000566  0.000000  0.000000
                                 0.002442  0.009377  0.000000  0.000000  0.000000  0.000379  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.000021  0.000000  0.001633  0.000000  0.000088  0.000000  0.000000
                                 0.000000 -0.000209  0.000000  0.000000 -0.000589  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.790547  0.000000  0.008260  0.000000  0.003366  0.000000  0.000857  0.000000
                                 0.000325  0.000000  0.024861  0.000000  0.000000  0.000000  0.010342  0.000000  0.000000  0.030310
                                 0.000000  0.000000  0.000410  0.000000  0.000000  0.011259  0.005916  0.000000  0.000000  0.000000
                                 0.002557  0.000000  0.000000  0.000000

   6.1   2    -0.4296   -4.4584  0.002167 -0.378890  0.023873 -0.160806 -0.000297 -0.000169 -0.018707  0.000000 -0.434173  0.000000
                                 0.024459  0.000000  0.086742  0.000000 -0.000576  0.000000 -0.000282  0.000000 -0.004694  0.000805
                                 0.000000  0.000000 -0.032426  0.000000  0.000000  0.000065  0.000000  0.000000 -0.007599  0.000000
                                 0.000000  0.000000 -0.003260  0.000000  0.000000  0.000000 -0.003103  0.000000  0.000000 -0.553104
                                 0.023756 -0.062303 -0.014744  0.000000  0.001598  0.000000  0.015992  0.000000  0.031327 -0.000721
                                 0.000000  0.000000 -0.003971  0.000000  0.000000  0.000314  0.049456  0.000199 -0.013121 -0.000012
                                 0.000049  0.042581  0.000000  0.149789  0.000000 -0.002683  0.000000 -0.024138  0.000000  0.000103
                                 0.000000  0.000061  0.000000  0.018702  0.002765  0.000000  0.000000  0.004984  0.000000  0.000000
                                 0.000104  0.000000  0.000000 -0.008309  0.000000  0.000000  0.000000  0.002428  0.000000  0.000000
                                 0.000000 -0.001397  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2   2    -0.5647   -8.6783  0.503394 -0.087899 -0.144592  0.000267  0.000339 -0.002210  0.000000 -0.036664  0.000000 -0.021941
                                 0.000000 -0.000566  0.000000  0.002442  0.009377  0.000000  0.000000  0.000379  0.000000  0.000000
                                 0.000021  0.001633  0.000088  0.000000 -0.000209  0.000000 -0.000589  0.790547  0.008260  0.003366
                                 0.000857  0.000325  0.024861  0.000000  0.010342  0.000000  0.030310  0.000000  0.000410  0.000000
                                 0.011259  0.005916  0.000000  0.000000  0.002557  0.000000  0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       52.19       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT
 CPU TIMES  *     97638.32      4.68      6.98   9200.43      7.93      4.71      7.04   9199.89      6.01      4.75      7.04
 REAL TIME  *     98220.44 SEC
 DISK USED  *         3.45 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ESCF(18)       =      -100.00694011  AU                              

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals:  2 (  2  0 )
 Number of active  orbitals:       9 (  7  2 )
 Number of external orbitals:    130 ( 85 45 )

 State symmetry 1

 Number of electrons:    10    Spin symmetry=Singlet   Space symmetry=1
 Number of states:        1
 Number of CSFs:       2744   (8036 determinants, 15876 intermediate states)

 Iteration controls:
             1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
 DIAGCI      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 WERNER      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 INTERNAL    F  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 1 2 3 2 1 1 1   2 1 2 1 1 3 2 3 4 2   1 1 3 1 2 1 2 3 2 1
                                        2 1 1 3 1 2 2 4 3 1   4 2 3 1 1 2 3 1 1 2   1 3 2 2 1 2 1 1 1 4   3 2 3 1 2 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 1   2 3 1 2 1 1 2 1 1 2   1 1 3 2 3 1 2 1 2 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Wavefunction dump at record             2140.2

 Convergence thresholds  0.10E-01 (gradient)  0.10E-05 (energy)  0.10E-02 (step length)

 Number of orbital rotations:     869     (  14 Core/Active  170 Core/Virtual   0 Active/Active  685 Active/Virtual)
 Total number of variables:      8905


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   70   23    0    -100.14865016    -100.14966969   -0.00101953    0.05281618 0.00008155 0.00032083  0.35D-01      2.29
   2   44   19    0    -100.14967383    -100.14967409   -0.00000026    0.00044931 0.00000001 0.00005596  0.22D-02      4.53
   3   27   15    0    -100.14967409    -100.14967409    0.00000000    0.00001490 0.00000191 0.00001082  0.19D-03      6.47

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.12D-05

 
 First order charge density matrix for state 1.1 saved on record  2140.2 (density set 1)

 Results for state 1.1
 =====================

 !MCSCF STATE 1.1 Energy             -100.149674094071
 Nuclear energy                        21.37085137
 Kinetic energy                       100.26150985
 One electron energy                 -178.86002056
 Two electron energy                   57.33949509
 Virial ratio                           1.99888456

 !MCSCF STATE 1.1 Dipole moment         0.00000000     0.00000000     0.88156605
 Dipole moment /Debye                   0.00000000     0.00000000     2.24057064


 NATURAL ORBITALS                                        
 ================                                        

   Orb     Occ        Energy       Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1  2.00000   -19.502557    -0.050830 -0.112311  0.007151 -0.030251 -0.001101  0.000058 -0.004913  0.000000 -0.082213  0.000000
                                 0.006907  0.000000  0.012788  0.000000  0.000004  0.000000 -0.000047  0.000000 -0.001227 -0.000318
                                 0.000000  0.000000 -0.007882  0.000000  0.000000  0.000005  0.000000  0.000000 -0.001881  0.000000
                                 0.000000  0.000000 -0.000609  0.000000  0.000000  0.000000 -0.001416  0.000000  0.000000 -0.125605
                                 0.005671 -0.013411 -0.003303  0.000000  0.000364  0.000000  0.003415  0.000000  0.006394 -0.000149
                                 0.000000  0.000000 -0.000935  0.000000  0.000000  0.970933 -0.004909  0.004043  0.015880 -0.001013
                                -0.000030  0.012453  0.000000  0.014155  0.000000 -0.002845  0.000000  0.003436  0.000000  0.000318
                                 0.000000  0.000009  0.000000  0.004860  0.000453  0.000000  0.000000  0.000004  0.000000  0.000000
                                -0.000008  0.000000  0.000000 -0.000021  0.000000  0.000000  0.000000  0.000193  0.000000  0.000000
                                 0.000000 -0.000332  0.000000  0.000000

   2.1  2.00000    -7.542638     0.983388 -0.091965  0.009834 -0.001522 -0.002651 -0.001049 -0.001440  0.000000 -0.040194  0.000000
                                 0.003844  0.000000  0.000142  0.000000  0.000929  0.000000 -0.000042  0.000000 -0.000154 -0.000969
                                 0.000000  0.000000 -0.006685  0.000000  0.000000 -0.000003  0.000000  0.000000  0.000370  0.000000
                                 0.000000  0.000000 -0.000336  0.000000  0.000000  0.000000 -0.000724  0.000000  0.000000 -0.077633
                                 0.003608 -0.007843 -0.002778  0.000000  0.000331  0.000000  0.001787  0.000000  0.003213 -0.000121
                                 0.000000  0.000000 -0.000036  0.000000  0.000000  0.017948  0.004452 -0.000577  0.016908 -0.000033
                                 0.000040 -0.000583  0.000000  0.008951  0.000000  0.003184  0.000000  0.006885  0.000000  0.000086
                                 0.000000  0.000010  0.000000  0.001720  0.000985  0.000000  0.000000  0.002648  0.000000  0.000000
                                 0.000004  0.000000  0.000000  0.000717  0.000000  0.000000  0.000000  0.001236  0.000000  0.000000
                                 0.000000  0.000204  0.000000  0.000000

   3.1  1.99965    -1.639830     0.120339  0.425856 -0.019159  0.136505 -0.002592 -0.000438  0.018430  0.000000  0.327059  0.000000
                                -0.007309  0.000000 -0.051053  0.000000  0.000211  0.000000  0.000198  0.000000  0.004409  0.004007
                                 0.000000  0.000000  0.035107  0.000000  0.000000  0.000042  0.000000  0.000000  0.006551  0.000000
                                 0.000000  0.000000  0.001634  0.000000  0.000000  0.000000  0.002286  0.000000  0.000000  0.532079
                                -0.023239  0.061717  0.015455  0.000000 -0.001422  0.000000 -0.015283  0.000000 -0.028896  0.000705
                                 0.000000  0.000000  0.003972  0.000000  0.000000  0.227729 -0.013893  0.000953 -0.020121 -0.001015
                                -0.000229 -0.043225  0.000000 -0.026790  0.000000 -0.000671  0.000000  0.007938  0.000000  0.000084
                                 0.000000 -0.000002  0.000000 -0.017084 -0.000692  0.000000  0.000000 -0.000252  0.000000  0.000000
                                -0.000027  0.000000  0.000000  0.008663  0.000000  0.000000  0.000000 -0.001102  0.000000  0.000000
                                 0.000000  0.001856  0.000000  0.000000

   4.1  1.98837    -1.351815    -0.047753  0.143087  0.016997 -0.100594 -0.012402 -0.002457 -0.008409  0.000000 -0.308540  0.000000
                                 0.076837  0.000000  0.110314  0.000000 -0.002456  0.000000 -0.000303  0.000000 -0.000348  0.022137
                                 0.000000  0.000000  0.012133  0.000000  0.000000  0.000497  0.000000  0.000000 -0.005891  0.000000
                                 0.000000  0.000000 -0.006635  0.000000  0.000000  0.000000 -0.002662  0.000000  0.000000 -0.043208
                                 0.001790  0.000298  0.000662  0.000000  0.000439  0.000000  0.000416  0.000000  0.001492  0.000013
                                 0.000000  0.000000  0.000446  0.000000  0.000000 -0.019329  0.881807  0.008839 -0.044836 -0.005678
                                -0.001267  0.046510  0.000000  0.025717  0.000000 -0.002640  0.000000 -0.037796  0.000000  0.000221
                                 0.000000  0.000065  0.000000 -0.003181  0.004404  0.000000  0.000000  0.013476  0.000000  0.000000
                                 0.000233  0.000000  0.000000  0.000342  0.000000  0.000000  0.000000  0.004192  0.000000  0.000000
                                 0.000000  0.001373  0.000000  0.000000

   5.1  1.98081    -0.696307    -0.034550  0.458953  0.015113 -0.087193 -0.009326 -0.002090 -0.006316  0.000000 -0.507169  0.000000
                                 0.078996  0.000000  0.144122  0.000000 -0.002747  0.000000 -0.000373  0.000000 -0.002231  0.026321
                                 0.000000  0.000000  0.030368  0.000000  0.000000  0.000573  0.000000  0.000000 -0.008078  0.000000
                                 0.000000  0.000000 -0.009944  0.000000  0.000000  0.000000 -0.006272  0.000000  0.000000 -0.059833
                                 0.002158 -0.001018  0.000508  0.000000  0.000516  0.000000 -0.000374  0.000000  0.000761 -0.000005
                                 0.000000  0.000000  0.001539  0.000000  0.000000 -0.014680 -0.157992  0.000985 -0.269027 -0.002290
                                -0.000557 -0.120996  0.000000  0.886791  0.000000 -0.035842  0.000000 -0.113741  0.000000  0.000470
                                 0.000000  0.000355  0.000000 -0.001969  0.010419  0.000000  0.000000  0.023666  0.000000  0.000000
                                 0.000432  0.000000  0.000000  0.000545  0.000000  0.000000  0.000000  0.006369  0.000000  0.000000
                                 0.000000  0.002480  0.000000  0.000000

   6.1  1.96685    -0.568723     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.527259  0.000000 -0.082838
                                 0.000000 -0.143865  0.000000  0.000234  0.000000  0.000341  0.000000 -0.002045  0.000000  0.000000
                                 0.000000 -0.035516  0.000000  0.000000 -0.025002  0.000000  0.000000 -0.000551  0.000000  0.000000
                                 0.000434  0.008453  0.000000  0.000000  0.000000  0.001469  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.000051  0.000000  0.001602  0.000000  0.000458  0.000000  0.000000
                                 0.000000 -0.000204  0.000000  0.000000 -0.000630  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.808937  0.000000 -0.006721  0.000000 -0.024042  0.000000  0.000536  0.000000
                                 0.000307  0.000000  0.020160  0.000000  0.000000  0.000000  0.009858  0.000000  0.000000  0.028798
                                 0.000000  0.000000  0.000405  0.000000  0.000000  0.009267  0.005650  0.000000  0.000000  0.000000
                                 0.002608  0.000000  0.000000  0.000000

   7.1  0.03364     0.639613     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.953115  0.000000 -0.081636
                                 0.000000 -0.302034  0.000000 -0.004186  0.000000  0.000585  0.000000 -0.006772  0.000000  0.000000
                                 0.000000 -0.075195  0.000000  0.000000 -0.082214  0.000000  0.000000 -0.000236  0.000000  0.000000
                                 0.025702  0.030374  0.000000  0.000000  0.000000  0.012691  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000 -0.000077  0.000000  0.003900  0.000000 -0.007719  0.000000  0.000000
                                 0.000000 -0.000815  0.000000  0.000000  0.000847  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000 -1.450241  0.000000  0.325000  0.000000  0.698312  0.000000  0.011985  0.000000
                                 0.000038  0.000000  0.064291  0.000000  0.000000  0.000000  0.006191  0.000000  0.000000  0.011172
                                 0.000000  0.000000  0.000422  0.000000  0.000000  0.013678 -0.001144  0.000000  0.000000  0.000000
                                 0.001364  0.000000  0.000000  0.000000

   8.1  0.01853     1.243094     0.207106  1.769625  0.039299  0.468851  0.060792  0.012293  0.111016  0.000000 -1.187293  0.000000
                                -0.253082  0.000000 -0.122531  0.000000  0.014097  0.000000 -0.000249  0.000000  0.027500  0.059267
                                 0.000000  0.000000  0.277295  0.000000  0.000000 -0.000252  0.000000  0.000000  0.040192  0.000000
                                 0.000000  0.000000 -0.004042  0.000000  0.000000  0.000000 -0.087928  0.000000  0.000000 -0.159073
                                 0.014137  0.027264 -0.045712  0.000000  0.000331  0.000000  0.002738  0.000000 -0.002621  0.000509
                                 0.000000  0.000000 -0.005588  0.000000  0.000000 -0.027354 -0.255183  0.028223 -1.442757 -0.008782
                                -0.001987 -1.108558  0.000000 -1.715795  0.000000  0.389298  0.000000  0.624954  0.000000  0.014771
                                 0.000000  0.000349  0.000000 -0.104145  0.019571  0.000000  0.000000 -0.016984  0.000000  0.000000
                                 0.001201  0.000000  0.000000  0.006060  0.000000  0.000000  0.000000 -0.002920  0.000000  0.000000
                                 0.000000  0.001308  0.000000  0.000000

   9.1  0.01165     1.235635    -0.136436 -0.327928  0.094917 -0.083555 -0.071412 -0.004672 -0.018059  0.000000 -0.485948  0.000000
                                 0.203457  0.000000  0.129022  0.000000  0.002111  0.000000 -0.000447  0.000000 -0.000554  0.028923
                                 0.000000  0.000000  0.058007  0.000000  0.000000 -0.000096  0.000000  0.000000  0.007725  0.000000
                                 0.000000  0.000000 -0.005896  0.000000  0.000000  0.000000 -0.037595  0.000000  0.000000 -0.040295
                                 0.009723  0.024860  0.006775  0.000000  0.000704  0.000000 -0.000477  0.000000 -0.004985  0.000311
                                 0.000000  0.000000 -0.002965  0.000000  0.000000 -0.046537 -1.420175 -0.530804  1.763284  0.032468
                                -0.005011  0.317972  0.000000  0.138693  0.000000 -0.119102  0.000000  0.006110  0.000000 -0.003276
                                 0.000000 -0.000080  0.000000  0.038749 -0.014275  0.000000  0.000000  0.029182  0.000000  0.000000
                                -0.000224  0.000000  0.000000  0.092697  0.000000  0.000000  0.000000 -0.005483  0.000000  0.000000
                                 0.000000  0.009475  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2  1.96685    -0.568723     0.527259 -0.082838 -0.143865  0.000234  0.000341 -0.002045  0.000000 -0.035516  0.000000 -0.025002
                                 0.000000 -0.000551  0.000000  0.000434  0.008453  0.000000  0.000000  0.001469  0.000000  0.000000
                                 0.000051  0.001602  0.000458  0.000000 -0.000204  0.000000 -0.000630  0.808937 -0.006721 -0.024042
                                 0.000536  0.000307  0.020160  0.000000  0.009858  0.000000  0.028798  0.000000  0.000405  0.000000
                                 0.009267  0.005650  0.000000  0.000000  0.002608  0.000000  0.000000

   2.2  0.03364     0.639613     0.953115 -0.081636 -0.302034 -0.004186  0.000585 -0.006772  0.000000 -0.075195  0.000000 -0.082214
                                 0.000000 -0.000236  0.000000  0.025702  0.030374  0.000000  0.000000  0.012691  0.000000  0.000000
                                -0.000077  0.003900 -0.007719  0.000000 -0.000815  0.000000  0.000847 -1.450241  0.325000  0.698312
                                 0.011985  0.000038  0.064291  0.000000  0.006191  0.000000  0.011172  0.000000  0.000422  0.000000
                                 0.013678 -0.001144  0.000000  0.000000  0.001364  0.000000  0.000000
 

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 1 2 3 2 1 1 1   2 1 2 1 1 3 2 3 4 2   1 1 3 1 2 1 2 3 2 1
                                        2 1 1 1 3 2 2 4 3 1   4 2 3 1 1 2 1 3 1 2   1 3 2 1 2 1 2 1 1 4   3 2 3 1 2 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1

 Natural orbital dump at molpro section                    2140.2    (Orbital set 2)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       60.66       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF
 CPU TIMES  *     97646.31      7.99      4.68      6.98   9200.43      7.93      4.71      7.04   9199.89      6.01      4.75
 REAL TIME  *     98229.59 SEC
 DISK USED  *         3.45 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ECASSCF(18)    =      -100.14967409  HARTREE                         

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J. Werner, P.J. Knowles, 1987


 AQCC calculation, internal factor=   1.00000     external factor=   0.27473


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

 Number of optimized states:  1  Roots:   1
 Number of reference states:  1  Roots:   1

 Reference symmetry:                   1   Singlet 
 Number of electrons:                 14
 Maximum number of shells:             7
 Maximum number of spin couplings:   132

 Reference space:     1589 conf     2744 CSFs
 N elec internal:    12177 conf    28350 CSFs
 N-1 el internal:    15865 conf    62496 CSFs
 N-2 el internal:    13952 conf    90858 CSFs

 Number of electrons in valence space:                     14
 Maximum number of open shell orbitals in reference space:  8
 Maximum number of open shell orbitals in internal spaces: 12


 Number of closed-shell orbitals:   2 (   2   0 )
 Number of active  orbitals:        9 (   7   2 )
 Number of external orbitals:     130 (  85  45 )
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 Coulomb and exchange operators available. No transformation done.

 Number of p-space configurations:   1

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy 
   1        -100.14967409

 Number of blocks in overlap matrix:    24   Smallest eigenvalue:  0.38D-02
 Number of N-2 electron functions:     121
 Number of N-1 electron functions:   62496

 Number of internal configurations:                14532
 Number of singly external configurations:       4080720
 Number of doubly external configurations:        531540
 Total number of contracted configurations:      4626792
 Total number of uncontracted configurations:  399889092

 Diagonal Coupling coefficients finished.               Storage: 4923029 words, CPU-Time:     10.06 seconds.
 Energy denominators for pairs finished in 1 passes.    Storage:  910824 words, CPU-time:      0.02 seconds.

  ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000  -100.14967409     0.00000000    -0.25000951  0.83D-02  0.18D-01    20.67
    2     1     1     1.03072420    -0.27108265  -100.42075674    -0.27108265    -0.01837660  0.62D-03  0.12D-02   245.17
    3     1     1     1.04445374    -0.29493716  -100.44461125    -0.02385451    -0.00874437  0.36D-03  0.14D-02   469.44
    4     1     1     1.07016865    -0.30911296  -100.45878706    -0.01417580    -0.00529974  0.27D-03  0.37D-03   693.83
    5     1     1     1.09746408    -0.32029127  -100.46996537    -0.01117831    -0.00435482  0.30D-03  0.42D-03   918.37
    6     1     1     1.10856878    -0.32684352  -100.47651762    -0.00655225    -0.00286361  0.29D-03  0.14D-03  1142.59
    7     1     1     1.12048810    -0.33097302  -100.48064711    -0.00412949    -0.00198433  0.15D-03  0.11D-03  1366.79
    8     1     1     1.13708471    -0.33387913  -100.48355322    -0.00290611    -0.00126633  0.72D-04  0.10D-03  1590.97
    9     1     1     1.15079513    -0.33592599  -100.48560009    -0.00204687    -0.00089465  0.50D-04  0.76D-04  1815.19
   10     1     1     1.16189353    -0.33723014  -100.48690423    -0.00130414    -0.00058857  0.55D-04  0.26D-04  2039.15
   11     1     1     1.17036817    -0.33798494  -100.48765903    -0.00075480    -0.00037047  0.34D-04  0.17D-04  2263.08
   12     1     1     1.17770831    -0.33846302  -100.48813711    -0.00047808    -0.00021544  0.17D-04  0.14D-04  2487.02
   13     1     1     1.18389804    -0.33877703  -100.48845113    -0.00031402    -0.00013691  0.89D-05  0.87D-05  2710.94
   14     1     1     1.18847465    -0.33897188  -100.48864597    -0.00019484    -0.00008732  0.70D-05  0.49D-05  2934.54
   15     1     1     1.19150813    -0.33908364  -100.48875773    -0.00011176    -0.00005527  0.53D-05  0.27D-05  3158.15
   16     1     1     1.19389688    -0.33915134  -100.48882543    -0.00006770    -0.00003200  0.28D-05  0.16D-05  3381.75
   17     1     1     1.19603020    -0.33919487  -100.48886896    -0.00004353    -0.00001996  0.14D-05  0.12D-05  3605.36
   18     1     1     1.19759108    -0.33922259  -100.48889668    -0.00002772    -0.00001271  0.95D-06  0.77D-06  3828.64
   19     1     1     1.19865098    -0.33923890  -100.48891299    -0.00001631    -0.00000818  0.83D-06  0.39D-06  4051.92
   20     1     1     1.19945244    -0.33924872  -100.48892282    -0.00000983    -0.00000481  0.43D-06  0.22D-06  4274.92
   21     1     1     1.20015243    -0.33925505  -100.48892914    -0.00000632    -0.00000297  0.22D-06  0.18D-06  4497.92
   22     1     1     1.20066158    -0.33925914  -100.48893323    -0.00000409    -0.00000194  0.14D-06  0.12D-06  4720.92
   23     1     1     1.20104900    -0.33926167  -100.48893576    -0.00000253    -0.00000127  0.13D-06  0.57D-07  4943.95
   24     1     1     1.20133737    -0.33926322  -100.48893731    -0.00000155    -0.00000077  0.70D-07  0.37D-07  5166.95
   25     1     1     1.20157880    -0.33926424  -100.48893834    -0.00000103    -0.00000049  0.38D-07  0.30D-07  5389.99
   26     1     1     1.20175735    -0.33926492  -100.48893901    -0.00000068    -0.00000032  0.22D-07  0.19D-07  5613.04
   27     1     1     1.20190837    -0.33926535  -100.48893945    -0.00000043    -0.00000022  0.23D-07  0.95D-08  5836.10
   28     1     1     1.20201827    -0.33926562  -100.48893972    -0.00000027    -0.00000014  0.12D-07  0.68D-08  6059.15
   29     1     1     1.20210628    -0.33926580  -100.48893990    -0.00000018    -0.00000009  0.74D-08  0.52D-08  6282.18
   30     1     1     1.20217534    -0.33926592  -100.48894002    -0.00000012    -0.00000006  0.41D-08  0.32D-08  6505.20
   31     1     1     1.20223530    -0.33926600  -100.48894010    -0.00000008    -0.00000004  0.41D-08  0.18D-08  6728.24
   32     1     1     1.20227793    -0.33926605  -100.48894015    -0.00000005    -0.00000003  0.22D-08  0.13D-08  6951.29
   33     1     1     1.20231171    -0.33926608  -100.48894018    -0.00000003    -0.00000002  0.15D-08  0.96D-09  7174.33
   34     1     1     1.20233988    -0.33926611  -100.48894020    -0.00000002    -0.00000001  0.81D-09  0.57D-09  7397.38
   35     1     1     1.20236427    -0.33926612  -100.48894022    -0.00000001    -0.00000001  0.76D-09  0.37D-09  7620.41
   36     1     1     1.20238105    -0.33926613  -100.48894023    -0.00000001     0.00000000  0.43D-09  0.25D-09  7843.46
   37     1     1     1.20239465    -0.33926614  -100.48894023    -0.00000001     0.00000000  0.31D-09  0.18D-09  8066.50
   38     1     1     1.20240636    -0.33926614  -100.48894024     0.00000000     0.00000000  0.16D-09  0.10D-09  8289.55
   39     1     1     1.20241640    -0.33926614  -100.48894024     0.00000000     0.00000000  0.15D-09  0.79D-10  8512.58
   40     1     1     1.20242324    -0.33926615  -100.48894024     0.00000000     0.00000000  0.84D-10  0.49D-10  8735.63
   41     1     1     1.20242892    -0.33926615  -100.48894024     0.00000000     0.00000000  0.67D-10  0.35D-10  8958.69
   42     1     1     1.20243383    -0.33926615  -100.48894024     0.00000000     0.00000000  0.33D-10  0.21D-10  9181.77


 =====================================
 Analysis of CPU times by interactions
 =====================================

       I      S      P

 I   0.8%
 S   1.7%  26.0%
 P   1.6%  62.0%   5.1%

 Initialization:   0.1%
 Other:            2.7%

 Total CPU:     9181.8 seconds
 =====================================



 Reference coefficients greater than 0.0500000
 =============================================
 22222200020           0.8870167
 22222/\00/\          -0.0935397
 22222020020          -0.0785768
 22222200002          -0.0785768
 2222/20\0/\          -0.0629614

 Coefficients of singly external configurations greater than 0.0500000
 =====================================================================

 2202220\020  14.1     0.0824712

 Coefficients of doubly external configurations greater than 0.0500000
 =====================================================================

 PAIR    I     J   ->   K     L     NP  SYM  REF     COEFFICIENTS

   9    3.1   3.1     14.1  14.1     1   1    1   -0.13375245
   9    3.1   3.1     10.1  14.1     1   1    1    0.08159359
   9    3.1   3.1     12.1  14.1     1   1    1    0.06686853
   9    3.1   3.1     14.1  22.1     1   1    1   -0.05136528
   9    3.1   3.1     14.1  19.1     1   1    1    0.05107425
   9    3.1   3.1     13.1  14.1     1   1    1    0.05079523
   9    3.1   3.1     10.1  10.1     1   1    1   -0.05078827



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

 Coefficient of reference function:   C(0) = 0.91076548 (fixed)   0.91181310 (relaxed)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.00259536   -0.00117234   -0.00193970
 Singles      0.05002764   -0.06734904   -0.06804146
 Pairs        0.15293159   -0.27074474   -0.26928499
 Total        1.20555459   -0.33926612   -0.33926615
 +++++++++++++++++++++++++++++++++++++++++++++++++++

 ACPF density matrix scaling factor=   1.139085


 Reference energy                    -100.14967409
 Nuclear energy                        21.37085137
 Kinetic energy                       100.71460472
 One electron energy                 -178.79348071
 Two electron energy                   56.93368909
 Virial quotient                       -0.99775937
 Correlation energy                    -0.33926615
 !AQCC STATE 1.1 Energy              -100.488940242751
 !AQCC STATE 1.1 Dipole moment          0.00000000     0.00000000     0.92506231
 Dipole moment /Debye                   0.00000000     0.00000000     2.35111986


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       60.66       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI
 CPU TIMES  *    106847.81   9201.49      7.99      4.68      6.98   9200.43      7.93      4.71      7.04   9199.89      6.01
 REAL TIME  *    107481.50 SEC
 DISK USED  *         3.45 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING EAQCC(18)      =      -100.48894024  AU                              

 DO IR1                 =        19.00000000   

 DO IR2                 =         1.00000000   
 SETTING I              =        19.00000000                                  
 SETTING R1(19)         =         5.00000000                                  
 SETTING R2(19)         =         2.10000000                                  
 SETTING THETA(19)      =       180.00000000                                  


 Recomputing integrals since geometry changed

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: Linear
 User-specified symmetry elements: X
 Symmetry elements: X
 Rotational constants:      27.1653794     27.1653794      0.0000000 GHz

 Point group  Cs  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  B       5.00    0.000000000    0.000000000    1.026663225
   2  H       1.00    0.000000000    0.000000000    6.026663225
   3  O       8.00    0.000000000    0.000000000   -1.073336775

 Bond lengths in Bohr (Angstrom)

 1-3  2.100000000
     (1.111272139)

 NUCLEAR CHARGE:                   14
 NUMBER OF PRIMITIVE AOS:         189
 NUMBER OF SYMMETRY AOS:          167
 NUMBER OF CONTRACTIONS:          141   (  94A'  +  47A"  )
 NUMBER OF CORE ORBITALS:           2   (   2A'  +   0A"  )
 NUMBER OF VALENCE ORBITALS:        9   (   7A'  +   2A"  )


 NUCLEAR REPULSION ENERGY   21.17437961

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 2 1 2   1 2 1 2 1 2 1 2 1 1   3 2 1 3 2 1 3 2 1 3   2 2 1 4 3 2 1 4 3 1
                                        1 1 1 2 1 2 1 2 1 1   3 2 1 3 2 1 1 1 1 1   1 1 2 1 2 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2
                                        1 3 2 1 3 2 2 1 4 3   2 1 4 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2   1 1 1 2 1 2 1 1 1 1   1 1 1 2 1 2 1 2 1 2
                                        1 1 3 2 1 3 2

 Eigenvalues of metric

         1 0.106E-03 0.232E-03 0.116E-02 0.176E-02 0.208E-02 0.266E-02 0.619E-02 0.710E-02
         2 0.116E-02 0.867E-02 0.139E-01 0.261E-01 0.473E-01 0.535E-01 0.104E+00 0.142E+00
 

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

     55.575 MB (compressed) written to integral file ( 20.8%)

     Node minimum: 55.575 MB, node maximum: 55.575 MB
 

 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   25716661.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   2  SEGMENT LENGTH:   15991891      RECORD LENGTH: 524288

 Memory used in sort:      16.55 MW

 SORT1 READ    33388028. AND WROTE     9329622. INTEGRALS IN     28 RECORDS. CPU TIME:     0.93 SEC, REAL TIME:     1.12 SEC
 SORT2 READ     9329622. AND WROTE    25716661. INTEGRALS IN    212 RECORDS. CPU TIME:     1.25 SEC, REAL TIME:     1.45 SEC

 Node minimum:    25716661.  Node maximum:    25716661. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       50.99       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC
 CPU TIMES  *    106854.77      6.94   9201.49      7.99      4.68      6.98   9200.43      7.93      4.71      7.04   9199.89
 REAL TIME  *    107488.95 SEC
 DISK USED  *         3.45 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:       7+    7-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 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) 



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

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00       -99.97197856    114.936824   0.000000   0.000000   1.107153    0
    2      0.000D+00      0.496D-03       -99.97256128    114.912923   0.000000   0.000000   1.132801    1
    3      0.168D-02      0.897D-04       -99.97259851    114.867891   0.000000   0.000000   1.112237    2
    4      0.466D-03      0.314D-04       -99.97260131    114.878924   0.000000   0.000000   1.108884    3
    5      0.141D-03      0.153D-04       -99.97260168    114.870321   0.000000   0.000000   1.105642    4
    6      0.415D-04      0.271D-05       -99.97260170    114.869932   0.000000   0.000000   1.104856    5
    7      0.666D-05      0.178D-05       -99.97260170    114.870088   0.000000   0.000000   1.104858    0
 
 Final occupancy:   6   1
 
 !RHF STATE 1.1 Energy                -99.972601702666
 Nuclear energy                        21.17437961
 One-electron energy                 -178.58202508
 Two-electron energy                   57.43504377
 Virial quotient                       -0.99983429
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000     1.10485822
 Dipole moment /Debye                   0.00000000     0.00000000     2.80808556

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


   Orb  Occ    Energy  Couls-En    Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1   2   -20.5717  -55.0160 -0.003192 -0.014337  0.002535  0.002965 -0.001601 -0.000052 -0.000515  0.000000 -0.002131  0.000000
                                 0.004461  0.000000 -0.000346  0.000000  0.000085  0.000000  0.000002  0.000000 -0.000153  0.000434
                                 0.000000  0.000000  0.000221  0.000000  0.000000  0.000012  0.000000  0.000000 -0.000319  0.000000
                                 0.000000  0.000000 -0.000152  0.000000  0.000000  0.000000 -0.000837  0.000000  0.000000 -0.000046
                                -0.000020  0.001161  0.000305  0.000000  0.000041  0.000000 -0.000175  0.000000 -0.000589  0.000001
                                 0.000000  0.000000  0.000115  0.000000  0.000000  0.997754 -0.007728  0.003650  0.012025 -0.001229
                                 0.000013  0.002311  0.000000  0.003150  0.000000 -0.002722  0.000000  0.005698  0.000000  0.000353
                                 0.000000  0.000006  0.000000  0.000680  0.000255  0.000000  0.000000 -0.000152  0.000000  0.000000
                                -0.000020  0.000000  0.000000  0.001940  0.000000  0.000000  0.000000 -0.000078  0.000000  0.000000
                                 0.000000  0.000089  0.000000  0.000000

   2.1   2    -7.6959  -24.1390  0.991682 -0.032266  0.006252  0.020748 -0.003013 -0.001118  0.001533  0.000000  0.010628  0.000000
                                 0.001552  0.000000 -0.007928  0.000000  0.001049  0.000000 -0.000011  0.000000  0.000508 -0.000761
                                 0.000000  0.000000 -0.001012  0.000000  0.000000 -0.000014  0.000000  0.000000  0.001776  0.000000
                                 0.000000  0.000000  0.000007  0.000000  0.000000  0.000000 -0.000195  0.000000  0.000000 -0.000053
                                 0.000173 -0.000307 -0.000651  0.000000  0.000050  0.000000 -0.000131  0.000000 -0.000195 -0.000050
                                 0.000000  0.000000  0.000301  0.000000  0.000000 -0.000669  0.004282 -0.000830  0.013902 -0.000052
                                 0.000015 -0.007000  0.000000  0.002929  0.000000  0.003686  0.000000  0.008500  0.000000  0.000088
                                 0.000000  0.000008  0.000000 -0.000607  0.000851  0.000000  0.000000  0.002802  0.000000  0.000000
                                -0.000001  0.000000  0.000000  0.002216  0.000000  0.000000  0.000000  0.001069  0.000000  0.000000
                                 0.000000  0.000590  0.000000  0.000000

   3.1   2    -1.3869  -11.1191 -0.058482  0.261903  0.018246 -0.088151 -0.015737 -0.003070 -0.007363  0.000000 -0.374532  0.000000
                                 0.094619  0.000000  0.130711  0.000000 -0.003070  0.000000 -0.000357  0.000000 -0.000267  0.028666
                                 0.000000  0.000000  0.024236  0.000000  0.000000  0.000626  0.000000  0.000000 -0.007690  0.000000
                                 0.000000  0.000000 -0.009124  0.000000  0.000000  0.000000 -0.004018  0.000000  0.000000  0.001256
                                -0.001487  0.006327  0.002164  0.000000  0.000155  0.000000 -0.000198  0.000000 -0.002169 -0.000151
                                 0.000000  0.000000  0.000853  0.000000  0.000000 -0.017103  0.832672  0.001591 -0.101260 -0.004633
                                -0.001149  0.006757  0.000000  0.204213  0.000000 -0.006452  0.000000 -0.049500  0.000000  0.000343
                                 0.000000  0.000146  0.000000 -0.006451  0.006861  0.000000  0.000000  0.019128  0.000000  0.000000
                                 0.000329  0.000000  0.000000  0.002979  0.000000  0.000000  0.000000  0.005386  0.000000  0.000000
                                 0.000000  0.002420  0.000000  0.000000

   4.1   2    -0.6627   -9.2498 -0.018403  0.471475  0.004713 -0.046188 -0.004867 -0.001392  0.001017  0.000000 -0.393720  0.000000
                                 0.049835  0.000000  0.115329  0.000000 -0.002133  0.000000 -0.000283  0.000000 -0.000023  0.023230
                                 0.000000  0.000000  0.038174  0.000000  0.000000  0.000470  0.000000  0.000000 -0.002259  0.000000
                                 0.000000  0.000000 -0.008808  0.000000  0.000000  0.000000 -0.004323  0.000000  0.000000  0.017408
                                -0.001103  0.001597  0.000384  0.000000 -0.000035  0.000000 -0.000484  0.000000 -0.000449 -0.000127
                                 0.000000  0.000000  0.000600  0.000000  0.000000 -0.008025 -0.364587  0.002024 -0.267969 -0.002078
                                -0.000447 -0.118864  0.000000  0.841624  0.000000 -0.023504  0.000000 -0.106931  0.000000  0.000600
                                 0.000000  0.000344  0.000000 -0.005059  0.009772  0.000000  0.000000  0.020243  0.000000  0.000000
                                 0.000384  0.000000  0.000000  0.000295  0.000000  0.000000  0.000000  0.005361  0.000000  0.000000
                                 0.000000  0.002232  0.000000  0.000000

   5.1   2    -0.5665   -8.6682  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.505861  0.000000 -0.088523
                                 0.000000 -0.146092  0.000000  0.000251  0.000000  0.000339  0.000000 -0.002125  0.000000  0.000000
                                 0.000000 -0.036419  0.000000  0.000000 -0.021804  0.000000  0.000000 -0.000564  0.000000  0.000000
                                 0.002467  0.009329  0.000000  0.000000  0.000000  0.000068  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000 -0.000051  0.000000  0.001193  0.000000  0.000219  0.000000  0.000000
                                 0.000000 -0.000084  0.000000  0.000000 -0.000829  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.790336  0.000000  0.008350  0.000000  0.003248  0.000000  0.000857  0.000000
                                 0.000325  0.000000  0.024771  0.000000  0.000000  0.000000  0.010353  0.000000  0.000000  0.030434
                                 0.000000  0.000000  0.000411  0.000000  0.000000  0.011206  0.005936  0.000000  0.000000  0.000000
                                 0.002592  0.000000  0.000000  0.000000

   6.1   2    -0.4058   -4.2866 -0.000120 -0.391401  0.023590 -0.131667 -0.001041 -0.000334 -0.021204  0.000000 -0.428957  0.000000
                                 0.027250  0.000000  0.049941  0.000000 -0.000540  0.000000 -0.000274  0.000000 -0.003530  0.001599
                                 0.000000  0.000000 -0.025838  0.000000  0.000000  0.000077  0.000000  0.000000 -0.009031  0.000000
                                 0.000000  0.000000 -0.002393  0.000000  0.000000  0.000000 -0.004119  0.000000  0.000000 -0.543867
                                 0.023483 -0.077257 -0.021373  0.000000  0.000828  0.000000  0.013926  0.000000  0.029357 -0.000548
                                 0.000000  0.000000 -0.005433  0.000000  0.000000  0.000492  0.054564  0.000203 -0.014318  0.000023
                                 0.000064 -0.000563  0.000000  0.145107  0.000000 -0.002230  0.000000 -0.020138  0.000000  0.000102
                                 0.000000  0.000058  0.000000  0.009263  0.002701  0.000000  0.000000  0.005034  0.000000  0.000000
                                 0.000102  0.000000  0.000000 -0.006419  0.000000  0.000000  0.000000  0.002441  0.000000  0.000000
                                 0.000000 -0.001259  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2   2    -0.5665   -8.6682  0.505861 -0.088523 -0.146092  0.000251  0.000339 -0.002125  0.000000 -0.036419  0.000000 -0.021804
                                 0.000000 -0.000564  0.000000  0.002467  0.009329  0.000000  0.000000  0.000068  0.000000  0.000000
                                -0.000051  0.001193  0.000219  0.000000 -0.000084  0.000000 -0.000829  0.790336  0.008350  0.003248
                                 0.000857  0.000325  0.024771  0.000000  0.010353  0.000000  0.030434  0.000000  0.000411  0.000000
                                 0.011206  0.005936  0.000000  0.000000  0.002592  0.000000  0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       51.00       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT
 CPU TIMES  *    106858.81      4.04      6.94   9201.49      7.99      4.68      6.98   9200.43      7.93      4.71      7.04
 REAL TIME  *    107493.24 SEC
 DISK USED  *         3.45 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ESCF(19)       =       -99.97260170  AU                              

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals:  2 (  2  0 )
 Number of active  orbitals:       9 (  7  2 )
 Number of external orbitals:    130 ( 85 45 )

 State symmetry 1

 Number of electrons:    10    Spin symmetry=Singlet   Space symmetry=1
 Number of states:        1
 Number of CSFs:       2744   (8036 determinants, 15876 intermediate states)

 Iteration controls:
             1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
 DIAGCI      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 WERNER      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 INTERNAL    F  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 1 2 3 2 1 1 1   2 1 2 1 1 3 2 3 4 2   1 1 3 1 2 1 2 3 2 1
                                        2 1 1 1 3 2 2 4 3 1   4 2 3 1 1 2 1 3 1 2   1 3 2 1 2 1 2 1 1 4   3 2 3 1 2 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 1   2 3 1 2 1 1 2 1 1 2   1 1 3 2 3 1 2 1 2 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Wavefunction dump at record             2140.2

 Convergence thresholds  0.10E-01 (gradient)  0.10E-05 (energy)  0.10E-02 (step length)

 Number of orbital rotations:     869     (  14 Core/Active  170 Core/Virtual   0 Active/Active  685 Active/Virtual)
 Total number of variables:      8905


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   70   23    0    -100.11499013    -100.11561038   -0.00062025    0.03859753 0.00006093 0.00027956  0.30D-01      2.29
   2   26   19    0    -100.11561271    -100.11561292   -0.00000021    0.00029691 0.00000601 0.00003093  0.18D-02      4.48
   3   26   14    0    -100.11561292    -100.11561292    0.00000000    0.00000684 0.00000121 0.00000588  0.81D-04      6.42

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.77D-06

 
 First order charge density matrix for state 1.1 saved on record  2140.2 (density set 1)

 Results for state 1.1
 =====================

 !MCSCF STATE 1.1 Energy             -100.115612923781
 Nuclear energy                        21.17437961
 Kinetic energy                       100.25025572
 One electron energy                 -178.40732725
 Two electron energy                   57.11733471
 Virial ratio                           1.99865693

 !MCSCF STATE 1.1 Dipole moment         0.00000000     0.00000000     0.87008194
 Dipole moment /Debye                   0.00000000     0.00000000     2.21138286


 NATURAL ORBITALS                                        
 ================                                        

   Orb     Occ        Energy       Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1  2.00000   -19.724429    -0.043805 -0.103025  0.006629 -0.021027 -0.001321  0.000007 -0.005129  0.000000 -0.073484  0.000000
                                 0.007371  0.000000  0.004374  0.000000  0.000016  0.000000 -0.000041  0.000000 -0.000918 -0.000013
                                 0.000000  0.000000 -0.005640  0.000000  0.000000  0.000010  0.000000  0.000000 -0.002092  0.000000
                                 0.000000  0.000000 -0.000409  0.000000  0.000000  0.000000 -0.001606  0.000000  0.000000 -0.110332
                                 0.004871 -0.014813 -0.004273  0.000000  0.000200  0.000000  0.002565  0.000000  0.005064 -0.000103
                                 0.000000  0.000000 -0.000961  0.000000  0.000000  0.976600 -0.005381  0.004055  0.014626 -0.001030
                                -0.000031  0.002533  0.000000  0.014385  0.000000 -0.002809  0.000000  0.004256  0.000000  0.000322
                                 0.000000  0.000009  0.000000  0.002498  0.000445  0.000000  0.000000  0.000051  0.000000  0.000000
                                -0.000008  0.000000  0.000000  0.000554  0.000000  0.000000  0.000000  0.000183  0.000000  0.000000
                                 0.000000 -0.000258  0.000000  0.000000

   2.1  2.00000    -7.561653     0.983885 -0.090618  0.009332  0.005424 -0.002799 -0.001116 -0.001449  0.000000 -0.036388  0.000000
                                 0.003698  0.000000 -0.004812  0.000000  0.000960  0.000000 -0.000039  0.000000  0.000016 -0.000958
                                 0.000000  0.000000 -0.004886  0.000000  0.000000  0.000005  0.000000  0.000000  0.000639  0.000000
                                 0.000000  0.000000 -0.000202  0.000000  0.000000  0.000000 -0.000689  0.000000  0.000000 -0.072111
                                 0.003358 -0.010713 -0.003650  0.000000  0.000158  0.000000  0.001655  0.000000  0.003475 -0.000121
                                 0.000000  0.000000 -0.000386  0.000000  0.000000  0.015088  0.004511 -0.000660  0.015976 -0.000012
                                 0.000039 -0.007081  0.000000  0.009088  0.000000  0.003406  0.000000  0.007707  0.000000  0.000092
                                 0.000000  0.000010  0.000000  0.000529  0.000974  0.000000  0.000000  0.002822  0.000000  0.000000
                                 0.000004  0.000000  0.000000  0.001311  0.000000  0.000000  0.000000  0.001243  0.000000  0.000000
                                 0.000000  0.000341  0.000000  0.000000

   3.1  1.99960    -1.384707     0.117028  0.436256 -0.019182  0.111569 -0.001808 -0.000272  0.021708  0.000000  0.327369  0.000000
                                -0.010702  0.000000 -0.018035  0.000000  0.000185  0.000000  0.000194  0.000000  0.003544  0.003001
                                 0.000000  0.000000  0.028988  0.000000  0.000000  0.000027  0.000000  0.000000  0.008084  0.000000
                                 0.000000  0.000000  0.000908  0.000000  0.000000  0.000000  0.003436  0.000000  0.000000  0.527239
                                -0.023436  0.076676  0.022043  0.000000 -0.000758  0.000000 -0.013127  0.000000 -0.027164  0.000497
                                 0.000000  0.000000  0.005174  0.000000  0.000000  0.202320 -0.012885  0.000823 -0.017301 -0.001015
                                -0.000243 -0.002682  0.000000 -0.031575  0.000000 -0.000776  0.000000  0.004766  0.000000  0.000070
                                 0.000000 -0.000004  0.000000 -0.008579 -0.000733  0.000000  0.000000 -0.000471  0.000000  0.000000
                                -0.000028  0.000000  0.000000  0.006977  0.000000  0.000000  0.000000 -0.001177  0.000000  0.000000
                                 0.000000  0.001747  0.000000  0.000000

   4.1  1.98838    -1.353703    -0.048153  0.139814  0.016928 -0.092318 -0.012491 -0.002495 -0.007974  0.000000 -0.309896  0.000000
                                 0.076783  0.000000  0.105843  0.000000 -0.002475  0.000000 -0.000302  0.000000  0.000035  0.022026
                                 0.000000  0.000000  0.013642  0.000000  0.000000  0.000497  0.000000  0.000000 -0.006032  0.000000
                                 0.000000  0.000000 -0.006579  0.000000  0.000000  0.000000 -0.002604  0.000000  0.000000 -0.043009
                                 0.000803 -0.001798 -0.000342  0.000000  0.000198  0.000000  0.001128  0.000000  0.001006 -0.000157
                                 0.000000  0.000000  0.000145  0.000000  0.000000 -0.019217  0.882924  0.008755 -0.047050 -0.005628
                                -0.001256  0.037930  0.000000  0.025965  0.000000 -0.002581  0.000000 -0.037726  0.000000  0.000220
                                 0.000000  0.000065  0.000000 -0.005024  0.004412  0.000000  0.000000  0.013559  0.000000  0.000000
                                 0.000233  0.000000  0.000000  0.000824  0.000000  0.000000  0.000000  0.004202  0.000000  0.000000
                                 0.000000  0.001482  0.000000  0.000000

   5.1  1.98063    -0.698954    -0.034265  0.464575  0.014365 -0.071531 -0.009227 -0.002107 -0.004812  0.000000 -0.503080  0.000000
                                 0.077114  0.000000  0.137649  0.000000 -0.002775  0.000000 -0.000370  0.000000 -0.001456  0.026099
                                 0.000000  0.000000  0.033647  0.000000  0.000000  0.000571  0.000000  0.000000 -0.007652  0.000000
                                 0.000000  0.000000 -0.010011  0.000000  0.000000  0.000000 -0.005826  0.000000  0.000000 -0.058088
                                 0.001350 -0.004718 -0.001313  0.000000  0.000138  0.000000  0.000973  0.000000  0.001021 -0.000220
                                 0.000000  0.000000  0.000446  0.000000  0.000000 -0.014694 -0.158638  0.000972 -0.273650 -0.002298
                                -0.000560 -0.134474  0.000000  0.886146  0.000000 -0.035895  0.000000 -0.115080  0.000000  0.000464
                                 0.000000  0.000355  0.000000 -0.005264  0.010411  0.000000  0.000000  0.023692  0.000000  0.000000
                                 0.000432  0.000000  0.000000  0.001298  0.000000  0.000000  0.000000  0.006347  0.000000  0.000000
                                 0.000000  0.002688  0.000000  0.000000

   6.1  1.96663    -0.571235     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.530193  0.000000 -0.083474
                                 0.000000 -0.145632  0.000000  0.000214  0.000000  0.000341  0.000000 -0.001969  0.000000  0.000000
                                 0.000000 -0.035233  0.000000  0.000000 -0.024910  0.000000  0.000000 -0.000549  0.000000  0.000000
                                 0.000558  0.008393  0.000000  0.000000  0.000000  0.001216  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000 -0.000025  0.000000  0.001150  0.000000  0.000492  0.000000  0.000000
                                 0.000000 -0.000087  0.000000  0.000000 -0.000795  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.808794  0.000000 -0.006579  0.000000 -0.024503  0.000000  0.000536  0.000000
                                 0.000306  0.000000  0.020061  0.000000  0.000000  0.000000  0.009872  0.000000  0.000000  0.028927
                                 0.000000  0.000000  0.000405  0.000000  0.000000  0.009165  0.005676  0.000000  0.000000  0.000000
                                 0.002646  0.000000  0.000000  0.000000

   7.1  0.03390     0.632895     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.959198  0.000000 -0.082696
                                 0.000000 -0.306092  0.000000 -0.004277  0.000000  0.000588  0.000000 -0.006306  0.000000  0.000000
                                 0.000000 -0.074305  0.000000  0.000000 -0.082473  0.000000  0.000000 -0.000229  0.000000  0.000000
                                 0.024337  0.030145  0.000000  0.000000  0.000000  0.010938  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000 -0.000318  0.000000  0.003271  0.000000 -0.005751  0.000000  0.000000
                                 0.000000 -0.000430  0.000000  0.000000 -0.000273  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000 -1.445780  0.000000  0.322227  0.000000  0.694673  0.000000  0.011948  0.000000
                                 0.000035  0.000000  0.062908  0.000000  0.000000  0.000000  0.006241  0.000000  0.000000  0.011475
                                 0.000000  0.000000  0.000427  0.000000  0.000000  0.012736 -0.001130  0.000000  0.000000  0.000000
                                 0.001337  0.000000  0.000000  0.000000

   8.1  0.01871     1.224615     0.210033  1.788893  0.037362  0.476500  0.062031  0.012485  0.090572  0.000000 -1.173685  0.000000
                                -0.261746  0.000000 -0.133805  0.000000  0.014007  0.000000 -0.000240  0.000000  0.023568  0.058856
                                 0.000000  0.000000  0.280824  0.000000  0.000000 -0.000265  0.000000  0.000000  0.032736  0.000000
                                 0.000000  0.000000 -0.004786  0.000000  0.000000  0.000000 -0.088270  0.000000  0.000000 -0.162423
                                 0.010185  0.027226 -0.035215  0.000000  0.000445  0.000000  0.000372  0.000000 -0.012226  0.000111
                                 0.000000  0.000000 -0.004433  0.000000  0.000000 -0.027921 -0.256591  0.029603 -1.451009 -0.009065
                                -0.002032 -1.114325  0.000000 -1.707567  0.000000  0.382889  0.000000  0.615255  0.000000  0.014651
                                 0.000000  0.000344  0.000000 -0.112263  0.019391  0.000000  0.000000 -0.017247  0.000000  0.000000
                                 0.001199  0.000000  0.000000  0.005718  0.000000  0.000000  0.000000 -0.002979  0.000000  0.000000
                                 0.000000  0.001415  0.000000  0.000000

   9.1  0.01163     1.234474    -0.135474 -0.327644  0.095325 -0.075523 -0.071138 -0.004591 -0.020792  0.000000 -0.495843  0.000000
                                 0.203317  0.000000  0.120070  0.000000  0.002170  0.000000 -0.000450  0.000000 -0.000233  0.029127
                                 0.000000  0.000000  0.058561  0.000000  0.000000 -0.000101  0.000000  0.000000  0.003850  0.000000
                                 0.000000  0.000000 -0.005624  0.000000  0.000000  0.000000 -0.039049  0.000000  0.000000 -0.035565
                                 0.002682  0.031349  0.007813  0.000000  0.001006  0.000000 -0.001703  0.000000 -0.013615 -0.000025
                                 0.000000  0.000000  0.001135  0.000000  0.000000 -0.047636 -1.423280 -0.529133  1.760561  0.032279
                                -0.005171  0.303972  0.000000  0.136447  0.000000 -0.118516  0.000000  0.005524  0.000000 -0.003256
                                 0.000000 -0.000079  0.000000  0.033494 -0.014183  0.000000  0.000000  0.029004  0.000000  0.000000
                                -0.000220  0.000000  0.000000  0.092438  0.000000  0.000000  0.000000 -0.005530  0.000000  0.000000
                                 0.000000  0.009339  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2  1.96663    -0.571235     0.530193 -0.083474 -0.145632  0.000214  0.000341 -0.001969  0.000000 -0.035233  0.000000 -0.024910
                                 0.000000 -0.000549  0.000000  0.000558  0.008393  0.000000  0.000000  0.001216  0.000000  0.000000
                                -0.000025  0.001150  0.000492  0.000000 -0.000087  0.000000 -0.000795  0.808794 -0.006579 -0.024503
                                 0.000536  0.000306  0.020061  0.000000  0.009872  0.000000  0.028927  0.000000  0.000405  0.000000
                                 0.009165  0.005676  0.000000  0.000000  0.002646  0.000000  0.000000

   2.2  0.03390     0.632895     0.959198 -0.082696 -0.306092 -0.004277  0.000588 -0.006306  0.000000 -0.074305  0.000000 -0.082473
                                 0.000000 -0.000229  0.000000  0.024337  0.030145  0.000000  0.000000  0.010938  0.000000  0.000000
                                -0.000318  0.003271 -0.005751  0.000000 -0.000430  0.000000 -0.000273 -1.445780  0.322227  0.694673
                                 0.011948  0.000035  0.062908  0.000000  0.006241  0.000000  0.011475  0.000000  0.000427  0.000000
                                 0.012736 -0.001130  0.000000  0.000000  0.001337  0.000000  0.000000
 

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 1 2 3 2 1 1 2   1 1 2 1 1 3 2 3 4 2   1 1 3 1 2 1 2 3 2 2
                                        1 1 1 1 3 2 2 4 3 1   4 2 3 1 1 2 1 3 1 2   1 3 2 1 2 1 2 1 1 4   3 2 3 1 2 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1

 Natural orbital dump at molpro section                    2140.2    (Orbital set 2)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       59.48       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF
 CPU TIMES  *    106866.75      7.92      4.04      6.94   9201.49      7.99      4.68      6.98   9200.43      7.93      4.71
 REAL TIME  *    107501.76 SEC
 DISK USED  *         3.45 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ECASSCF(19)    =      -100.11561292  HARTREE                         

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J. Werner, P.J. Knowles, 1987


 AQCC calculation, internal factor=   1.00000     external factor=   0.27473


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

 Number of optimized states:  1  Roots:   1
 Number of reference states:  1  Roots:   1

 Reference symmetry:                   1   Singlet 
 Number of electrons:                 14
 Maximum number of shells:             7
 Maximum number of spin couplings:   132

 Reference space:     1589 conf     2744 CSFs
 N elec internal:    12177 conf    28350 CSFs
 N-1 el internal:    15865 conf    62496 CSFs
 N-2 el internal:    13952 conf    90858 CSFs

 Number of electrons in valence space:                     14
 Maximum number of open shell orbitals in reference space:  8
 Maximum number of open shell orbitals in internal spaces: 12


 Number of closed-shell orbitals:   2 (   2   0 )
 Number of active  orbitals:        9 (   7   2 )
 Number of external orbitals:     130 (  85  45 )
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 Coulomb and exchange operators available. No transformation done.

 Number of p-space configurations:   1

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy 
   1        -100.11561292

 Number of blocks in overlap matrix:    24   Smallest eigenvalue:  0.38D-02
 Number of N-2 electron functions:     121
 Number of N-1 electron functions:   62496

 Number of internal configurations:                14532
 Number of singly external configurations:       4080720
 Number of doubly external configurations:        531540
 Total number of contracted configurations:      4626792
 Total number of uncontracted configurations:  399889092

 Diagonal Coupling coefficients finished.               Storage: 4923029 words, CPU-Time:     10.05 seconds.
 Energy denominators for pairs finished in 1 passes.    Storage:  910824 words, CPU-time:      0.02 seconds.

  ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000  -100.11561292     0.00000000    -0.25289659  0.87D-02  0.19D-01    20.66
    2     1     1     1.03286724    -0.27465948  -100.39027241    -0.27465948    -0.01922575  0.70D-03  0.13D-02   245.10
    3     1     1     1.04768705    -0.29979335  -100.41540627    -0.02513386    -0.00973310  0.42D-03  0.18D-02   469.03
    4     1     1     1.08227715    -0.31650109  -100.43211401    -0.01670774    -0.00649127  0.42D-03  0.48D-03   693.38
    5     1     1     1.12863853    -0.33129467  -100.44690759    -0.01479358    -0.00609866  0.49D-03  0.62D-03   917.85
    6     1     1     1.14998515    -0.34050291  -100.45611583    -0.00920824    -0.00406346  0.47D-03  0.20D-03  1142.05
    7     1     1     1.17265886    -0.34654657  -100.46215950    -0.00604366    -0.00276075  0.22D-03  0.18D-03  1366.23
    8     1     1     1.20369770    -0.35076908  -100.46638200    -0.00422250    -0.00174938  0.11D-03  0.15D-03  1590.44
    9     1     1     1.23203290    -0.35377399  -100.46938691    -0.00300491    -0.00123895  0.81D-04  0.12D-03  1814.63
   10     1     1     1.25454765    -0.35563911  -100.47125204    -0.00186512    -0.00077044  0.84D-04  0.34D-04  2038.51
   11     1     1     1.27082899    -0.35664732  -100.47226024    -0.00100821    -0.00043930  0.44D-04  0.23D-04  2262.36
   12     1     1     1.28400909    -0.35724344  -100.47285637    -0.00059613    -0.00023494  0.20D-04  0.17D-04  2486.25
   13     1     1     1.29507073    -0.35761023  -100.47322315    -0.00036678    -0.00014399  0.11D-04  0.99D-05  2710.14
   14     1     1     1.30296125    -0.35782442  -100.47343735    -0.00021420    -0.00008612  0.81D-05  0.52D-05  2934.01
   15     1     1     1.30784969    -0.35793806  -100.47355099    -0.00011364    -0.00004966  0.56D-05  0.27D-05  3157.57
   16     1     1     1.31136944    -0.35800196  -100.47361488    -0.00006389    -0.00002640  0.24D-05  0.15D-05  3381.16
   17     1     1     1.31445521    -0.35804057  -100.47365349    -0.00003861    -0.00001593  0.13D-05  0.10D-05  3604.74
   18     1     1     1.31667059    -0.35806410  -100.47367702    -0.00002353    -0.00000973  0.83D-06  0.67D-06  3827.98
   19     1     1     1.31805752    -0.35807700  -100.47368993    -0.00001291    -0.00000582  0.71D-06  0.31D-06  4051.23
   20     1     1     1.31903477    -0.35808438  -100.47369730    -0.00000737    -0.00000318  0.30D-06  0.16D-06  4274.18
   21     1     1     1.31987857    -0.35808887  -100.47370179    -0.00000449    -0.00000192  0.16D-06  0.13D-06  4497.12
   22     1     1     1.32048964    -0.35809171  -100.47370463    -0.00000285    -0.00000122  0.98D-07  0.84D-07  4720.09
   23     1     1     1.32091279    -0.35809338  -100.47370630    -0.00000166    -0.00000076  0.96D-07  0.37D-07  4943.06
   24     1     1     1.32121590    -0.35809435  -100.47370728    -0.00000098    -0.00000043  0.42D-07  0.22D-07  5166.07
   25     1     1     1.32146789    -0.35809497  -100.47370789    -0.00000062    -0.00000027  0.24D-07  0.20D-07  5389.08
   26     1     1     1.32165338    -0.35809537  -100.47370830    -0.00000040    -0.00000018  0.14D-07  0.12D-07  5612.04
   27     1     1     1.32179799    -0.35809562  -100.47370855    -0.00000025    -0.00000011  0.15D-07  0.53D-08  5835.06
   28     1     1     1.32190120    -0.35809577  -100.47370869    -0.00000015    -0.00000007  0.65D-08  0.37D-08  6058.06
   29     1     1     1.32198351    -0.35809586  -100.47370879    -0.00000009    -0.00000004  0.40D-08  0.32D-08  6281.08
   30     1     1     1.32204715    -0.35809593  -100.47370885    -0.00000006    -0.00000003  0.22D-08  0.17D-08  6504.07
   31     1     1     1.32209881    -0.35809597  -100.47370889    -0.00000004    -0.00000002  0.23D-08  0.88D-09  6727.03
   32     1     1     1.32213506    -0.35809599  -100.47370892    -0.00000002    -0.00000001  0.11D-08  0.67D-09  6950.04
   33     1     1     1.32216363    -0.35809601  -100.47370893    -0.00000002    -0.00000001  0.74D-09  0.50D-09  7173.09
   34     1     1     1.32218710    -0.35809602  -100.47370894    -0.00000001     0.00000000  0.38D-09  0.27D-09  7396.12
   35     1     1     1.32220630    -0.35809602  -100.47370895    -0.00000001     0.00000000  0.38D-09  0.16D-09  7619.11
   36     1     1     1.32221931    -0.35809603  -100.47370895     0.00000000     0.00000000  0.18D-09  0.12D-09  7842.13
   37     1     1     1.32222971    -0.35809603  -100.47370895     0.00000000     0.00000000  0.14D-09  0.82D-10  8065.10
   38     1     1     1.32223866    -0.35809603  -100.47370896     0.00000000     0.00000000  0.67D-10  0.44D-10  8288.11
   39     1     1     1.32224596    -0.35809603  -100.47370896     0.00000000     0.00000000  0.66D-10  0.32D-10  8511.12


 =====================================
 Analysis of CPU times by interactions
 =====================================

       I      S      P

 I   0.8%
 S   1.7%  26.0%
 P   1.6%  62.0%   5.1%

 Initialization:   0.2%
 Other:            2.7%

 Total CPU:     8511.1 seconds
 =====================================



 Reference coefficients greater than 0.0500000
 =============================================
 22222200020           0.8451783
 22222/\00/\          -0.0891626
 22222200002          -0.0750870
 22222020020          -0.0750870
 2222/20\0/\          -0.0602150

 Coefficients of singly external configurations greater than 0.0500000
 =====================================================================

 2202220\020  10.1    -0.1123178
 2202220\020  14.1     0.0841344
 22\22200020  22.1    -0.0608862
 2202220\020  12.1    -0.0520621

 Coefficients of doubly external configurations greater than 0.0500000
 =====================================================================

 PAIR    I     J   ->   K     L     NP  SYM  REF     COEFFICIENTS

   9    3.1   3.1     10.1  10.1     1   1    1   -0.17735043
   9    3.1   3.1     10.1  14.1     1   1    1    0.13315460
   9    3.1   3.1     14.1  14.1     1   1    1   -0.10014357
   9    3.1   3.1     10.1  12.1     1   1    1   -0.07618705
   9    3.1   3.1     12.1  14.1     1   1    1    0.05736915
   5    3.1   1.1     10.1  10.1     1   1    1    0.05241396



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

 Coefficient of reference function:   C(0) = 0.86798948 (fixed)   0.86948221 (relaxed)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.00382690   -0.00123024   -0.00238008
 Singles      0.08055370   -0.07134751   -0.07254724
 Pairs        0.24292546   -0.28551823   -0.28316872
 Total        1.32730606   -0.35809597   -0.35809603
 +++++++++++++++++++++++++++++++++++++++++++++++++++

 ACPF density matrix scaling factor=   1.214709


 Reference energy                    -100.11561292
 Nuclear energy                        21.17437961
 Kinetic energy                       100.79951804
 One electron energy                 -178.42295609
 Two electron energy                   56.77486752
 Virial quotient                       -0.99676775
 Correlation energy                    -0.35809603
 !AQCC STATE 1.1 Energy              -100.473708957172
 !AQCC STATE 1.1 Dipole moment          0.00000000     0.00000000     0.90423231
 Dipole moment /Debye                   0.00000000     0.00000000     2.29817875


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       59.48       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI
 CPU TIMES  *    115397.59   8530.82      7.92      4.04      6.94   9201.49      7.99      4.68      6.98   9200.43      7.93
 REAL TIME  *    116079.49 SEC
 DISK USED  *         3.45 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING EAQCC(19)      =      -100.47370896  AU                              

 DO IR1                 =        20.00000000   

 DO IR2                 =         1.00000000   
 SETTING I              =        20.00000000                                  
 SETTING R1(20)         =         5.50000000                                  
 SETTING R2(20)         =         2.10000000                                  
 SETTING THETA(20)      =       180.00000000                                  


 Recomputing integrals since geometry changed

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: Linear
 User-specified symmetry elements: X
 Symmetry elements: X
 Rotational constants:      24.8065155     24.8065155      0.0000000 GHz

 Point group  Cs  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  B       5.00    0.000000000    0.000000000    1.008546108
   2  H       1.00    0.000000000    0.000000000    6.508546108
   3  O       8.00    0.000000000    0.000000000   -1.091453892

 Bond lengths in Bohr (Angstrom)

 1-3  2.100000000
     (1.111272139)

 NUCLEAR CHARGE:                   14
 NUMBER OF PRIMITIVE AOS:         189
 NUMBER OF SYMMETRY AOS:          167
 NUMBER OF CONTRACTIONS:          141   (  94A'  +  47A"  )
 NUMBER OF CORE ORBITALS:           2   (   2A'  +   0A"  )
 NUMBER OF VALENCE ORBITALS:        9   (   7A'  +   2A"  )


 NUCLEAR REPULSION ENERGY   21.00934154

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 2 1 2   1 2 1 2 1 2 1 2 1 1   3 2 1 3 2 1 3 2 1 3   2 2 1 4 3 2 1 4 3 1
                                        1 1 1 2 1 2 1 2 1 1   3 2 1 3 2 1 1 1 1 1   1 1 2 1 2 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2
                                        1 3 2 1 3 2 2 1 4 3   2 1 4 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2   1 1 1 2 1 2 1 1 1 1   1 1 1 2 1 2 1 2 1 2
                                        1 1 3 2 1 3 2

 Eigenvalues of metric

         1 0.109E-03 0.242E-03 0.117E-02 0.180E-02 0.225E-02 0.362E-02 0.689E-02 0.771E-02
         2 0.117E-02 0.896E-02 0.141E-01 0.262E-01 0.548E-01 0.550E-01 0.106E+00 0.142E+00
 

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

     54.526 MB (compressed) written to integral file ( 20.3%)

     Node minimum: 54.526 MB, node maximum: 54.526 MB
 

 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   25716661.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   2  SEGMENT LENGTH:   15991891      RECORD LENGTH: 524288

 Memory used in sort:      16.55 MW

 SORT1 READ    33388028. AND WROTE     9155067. INTEGRALS IN     27 RECORDS. CPU TIME:     0.90 SEC, REAL TIME:     1.10 SEC
 SORT2 READ     9155067. AND WROTE    25716661. INTEGRALS IN    208 RECORDS. CPU TIME:     1.24 SEC, REAL TIME:     1.43 SEC

 Node minimum:    25716661.  Node maximum:    25716661. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       49.85       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC
 CPU TIMES  *    115404.46      6.87   8530.82      7.92      4.04      6.94   9201.49      7.99      4.68      6.98   9200.43
 REAL TIME  *    116086.84 SEC
 DISK USED  *         3.45 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:       7+    7-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 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) 



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

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00       -99.94367386    114.587113   0.000000   0.000000   1.127319    0
    2      0.000D+00      0.376D-03       -99.94402454    114.567572   0.000000   0.000000   1.150937    1
    3      0.110D-02      0.668D-04       -99.94404712    114.526761   0.000000   0.000000   1.129215    2
    4      0.340D-03      0.258D-04       -99.94404897    114.538219   0.000000   0.000000   1.128619    3
    5      0.104D-03      0.106D-04       -99.94404923    114.530161   0.000000   0.000000   1.124888    4
    6      0.323D-04      0.203D-05       -99.94404924    114.529992   0.000000   0.000000   1.124151    5
    7      0.523D-05      0.163D-05       -99.94404924    114.530150   0.000000   0.000000   1.124285    0
 
 Final occupancy:   6   1
 
 !RHF STATE 1.1 Energy                -99.944049244766
 Nuclear energy                        21.00934154
 One-electron energy                 -178.21846576
 Two-electron energy                   57.26507498
 Virial quotient                       -0.99955563
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000     1.12428491
 Dipole moment /Debye                   0.00000000     0.00000000     2.85746004

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


   Orb  Occ    Energy  Couls-En    Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1   2   -20.5730  -55.0080 -0.003171 -0.014255  0.002464  0.003403 -0.001585 -0.000056 -0.000461  0.000000 -0.002087  0.000000
                                 0.004334  0.000000 -0.000322  0.000000  0.000083  0.000000  0.000002  0.000000 -0.000145  0.000422
                                 0.000000  0.000000  0.000354  0.000000  0.000000  0.000012  0.000000  0.000000 -0.000285  0.000000
                                 0.000000  0.000000 -0.000158  0.000000  0.000000  0.000000 -0.000824  0.000000  0.000000  0.000026
                                -0.000170  0.000962  0.000267  0.000000  0.000036  0.000000 -0.000111  0.000000 -0.000600 -0.000016
                                 0.000000  0.000000  0.000176  0.000000  0.000000  0.997755 -0.007728  0.003643  0.011809 -0.001228
                                 0.000014  0.002114  0.000000  0.003145  0.000000 -0.002719  0.000000  0.005661  0.000000  0.000353
                                 0.000000  0.000006  0.000000  0.000648  0.000254  0.000000  0.000000 -0.000140  0.000000  0.000000
                                -0.000020  0.000000  0.000000  0.001964  0.000000  0.000000  0.000000 -0.000078  0.000000  0.000000
                                 0.000000  0.000101  0.000000  0.000000

   2.1   2    -7.6983  -24.1232  0.991685 -0.032260  0.006007  0.021720 -0.002982 -0.001132  0.001630  0.000000  0.011148  0.000000
                                 0.000844  0.000000 -0.007914  0.000000  0.001063  0.000000 -0.000011  0.000000  0.000488 -0.000794
                                 0.000000  0.000000 -0.000620  0.000000  0.000000 -0.000011  0.000000  0.000000  0.002006  0.000000
                                 0.000000  0.000000 -0.000036  0.000000  0.000000  0.000000 -0.000043  0.000000  0.000000 -0.000063
                                 0.000295 -0.000907 -0.000663  0.000000  0.000010  0.000000 -0.000039  0.000000  0.000307 -0.000033
                                 0.000000  0.000000  0.000097  0.000000  0.000000 -0.000673  0.004262 -0.000853  0.013370 -0.000049
                                 0.000012 -0.007344  0.000000  0.002902  0.000000  0.003708  0.000000  0.008471  0.000000  0.000091
                                 0.000000  0.000008  0.000000 -0.000530  0.000844  0.000000  0.000000  0.002868  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.002375  0.000000  0.000000  0.000000  0.001069  0.000000  0.000000
                                 0.000000  0.000662  0.000000  0.000000

   3.1   2    -1.3879  -11.1099 -0.058100  0.263767  0.017748 -0.083472 -0.015564 -0.003060 -0.006501  0.000000 -0.374395  0.000000
                                 0.093011  0.000000  0.130738  0.000000 -0.003085  0.000000 -0.000356  0.000000 -0.000042  0.028604
                                 0.000000  0.000000  0.025560  0.000000  0.000000  0.000625  0.000000  0.000000 -0.007278  0.000000
                                 0.000000  0.000000 -0.009259  0.000000  0.000000  0.000000 -0.003743  0.000000  0.000000  0.001429
                                -0.001401  0.004373  0.001628  0.000000 -0.000050  0.000000  0.000297  0.000000 -0.001700 -0.000125
                                 0.000000  0.000000  0.000223  0.000000  0.000000 -0.017089  0.832814  0.001609 -0.104302 -0.004630
                                -0.001149  0.003511  0.000000  0.204247  0.000000 -0.006639  0.000000 -0.050526  0.000000  0.000340
                                 0.000000  0.000146  0.000000 -0.007071  0.006857  0.000000  0.000000  0.019142  0.000000  0.000000
                                 0.000330  0.000000  0.000000  0.003132  0.000000  0.000000  0.000000  0.005379  0.000000  0.000000
                                 0.000000  0.002512  0.000000  0.000000

   4.1   2    -0.6636   -9.2443 -0.017736  0.474246  0.004397 -0.044994 -0.004609 -0.001354  0.001317  0.000000 -0.394430  0.000000
                                 0.048321  0.000000  0.115974  0.000000 -0.002142  0.000000 -0.000283  0.000000  0.000145  0.023198
                                 0.000000  0.000000  0.038649  0.000000  0.000000  0.000468  0.000000  0.000000 -0.002248  0.000000
                                 0.000000  0.000000 -0.008996  0.000000  0.000000  0.000000 -0.004074  0.000000  0.000000  0.013682
                                -0.000354  0.001081  0.000154  0.000000 -0.000158  0.000000 -0.000179  0.000000  0.000190 -0.000038
                                 0.000000  0.000000 -0.000368  0.000000  0.000000 -0.008078 -0.364993  0.002056 -0.270112 -0.002096
                                -0.000451 -0.120225  0.000000  0.841957  0.000000 -0.023720  0.000000 -0.108451  0.000000  0.000596
                                 0.000000  0.000344  0.000000 -0.005681  0.009772  0.000000  0.000000  0.020175  0.000000  0.000000
                                 0.000384  0.000000  0.000000  0.000149  0.000000  0.000000  0.000000  0.005353  0.000000  0.000000
                                 0.000000  0.002256  0.000000  0.000000

   5.1   2    -0.5674   -8.6583  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.507261  0.000000 -0.088371
                                 0.000000 -0.146266  0.000000  0.000245  0.000000  0.000340  0.000000 -0.002047  0.000000  0.000000
                                 0.000000 -0.036230  0.000000  0.000000 -0.021941  0.000000  0.000000 -0.000563  0.000000  0.000000
                                 0.002309  0.009318  0.000000  0.000000  0.000000  0.000172  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000 -0.000041  0.000000  0.000756  0.000000  0.000229  0.000000  0.000000
                                 0.000000  0.000009  0.000000  0.000000 -0.000717  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.790140  0.000000  0.008418  0.000000  0.002500  0.000000  0.000858  0.000000
                                 0.000325  0.000000  0.024296  0.000000  0.000000  0.000000  0.010358  0.000000  0.000000  0.030464
                                 0.000000  0.000000  0.000411  0.000000  0.000000  0.011005  0.005948  0.000000  0.000000  0.000000
                                 0.002597  0.000000  0.000000  0.000000

   6.1   2    -0.3865   -4.1513 -0.002152 -0.404085  0.023391 -0.107232 -0.001677 -0.000503 -0.027082  0.000000 -0.427470  0.000000
                                 0.029980  0.000000  0.024717  0.000000 -0.000515  0.000000 -0.000270  0.000000 -0.003381  0.001967
                                 0.000000  0.000000 -0.020613  0.000000  0.000000  0.000087  0.000000  0.000000 -0.011499  0.000000
                                 0.000000  0.000000 -0.001573  0.000000  0.000000  0.000000 -0.004463  0.000000  0.000000 -0.540006
                                 0.024697 -0.088961 -0.026764  0.000000  0.000396  0.000000  0.011078  0.000000  0.027080 -0.000259
                                 0.000000  0.000000 -0.005972  0.000000  0.000000  0.000767  0.059127  0.000054 -0.014966  0.000109
                                 0.000085 -0.031254  0.000000  0.142782  0.000000 -0.001630  0.000000 -0.017172  0.000000  0.000105
                                 0.000000  0.000057  0.000000  0.001031  0.002677  0.000000  0.000000  0.005207  0.000000  0.000000
                                 0.000100  0.000000  0.000000 -0.004788  0.000000  0.000000  0.000000  0.002470  0.000000  0.000000
                                 0.000000 -0.001071  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2   2    -0.5674   -8.6583  0.507261 -0.088371 -0.146266  0.000245  0.000340 -0.002047  0.000000 -0.036230  0.000000 -0.021941
                                 0.000000 -0.000563  0.000000  0.002309  0.009318  0.000000  0.000000  0.000172  0.000000  0.000000
                                -0.000041  0.000756  0.000229  0.000000  0.000009  0.000000 -0.000717  0.790140  0.008418  0.002500
                                 0.000858  0.000325  0.024296  0.000000  0.010358  0.000000  0.030464  0.000000  0.000411  0.000000
                                 0.011005  0.005948  0.000000  0.000000  0.002597  0.000000  0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       49.86       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT
 CPU TIMES  *    115408.49      4.02      6.87   8530.82      7.92      4.04      6.94   9201.49      7.99      4.68      6.98
 REAL TIME  *    116090.96 SEC
 DISK USED  *         3.45 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ESCF(20)       =       -99.94404924  AU                              

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals:  2 (  2  0 )
 Number of active  orbitals:       9 (  7  2 )
 Number of external orbitals:    130 ( 85 45 )

 State symmetry 1

 Number of electrons:    10    Spin symmetry=Singlet   Space symmetry=1
 Number of states:        1
 Number of CSFs:       2744   (8036 determinants, 15876 intermediate states)

 Iteration controls:
             1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
 DIAGCI      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 WERNER      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 INTERNAL    F  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 1 2 3 2 1 1 2   1 1 2 1 1 3 2 3 4 2   1 1 3 1 2 1 2 3 2 2
                                        1 1 1 1 3 2 2 4 3 1   4 2 3 1 1 2 1 3 1 2   1 3 2 1 2 1 2 1 1 4   3 2 3 1 2 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 1   2 3 1 2 1 1 2 1 1 2   1 1 3 2 3 1 2 1 2 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Wavefunction dump at record             2140.2

 Convergence thresholds  0.10E-01 (gradient)  0.10E-05 (energy)  0.10E-02 (step length)

 Number of orbital rotations:     869     (  14 Core/Active  170 Core/Virtual   0 Active/Active  685 Active/Virtual)
 Total number of variables:      8905


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   60   23    0    -100.08690411    -100.08728233   -0.00037822    0.02893918 0.00003574 0.00023315  0.27D-01      2.24
   2   27   19    0    -100.08728364    -100.08728378   -0.00000014    0.00021116 0.00000313 0.00001093  0.13D-02      4.43
   3   27   13    0    -100.08728378    -100.08728378    0.00000000    0.00000238 0.00000038 0.00000150  0.20D-04      6.34

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.25D-06

 
 First order charge density matrix for state 1.1 saved on record  2140.2 (density set 1)

 Results for state 1.1
 =====================

 !MCSCF STATE 1.1 Energy             -100.087283778793
 Nuclear energy                        21.00934154
 Kinetic energy                       100.25034411
 One electron energy                 -178.03446898
 Two electron energy                   56.93784366
 Virial ratio                           1.99837347

 !MCSCF STATE 1.1 Dipole moment         0.00000000     0.00000000     0.86682216
 Dipole moment /Debye                   0.00000000     0.00000000     2.20309787


 NATURAL ORBITALS                                        
 ================                                        

   Orb     Occ        Energy       Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1  2.00000   -19.901045    -0.037728 -0.094907  0.006121 -0.013828 -0.001474 -0.000038 -0.005709  0.000000 -0.066101  0.000000
                                 0.007559  0.000000 -0.000285  0.000000  0.000024  0.000000 -0.000036  0.000000 -0.000822  0.000132
                                 0.000000  0.000000 -0.003905  0.000000  0.000000  0.000012  0.000000  0.000000 -0.002310  0.000000
                                 0.000000  0.000000 -0.000257  0.000000  0.000000  0.000000 -0.001582  0.000000  0.000000 -0.097748
                                 0.004417 -0.015454 -0.004840  0.000000  0.000109  0.000000  0.001818  0.000000  0.004048 -0.000060
                                 0.000000  0.000000 -0.000845  0.000000  0.000000  0.981087 -0.005744  0.004035  0.013680 -0.001036
                                -0.000032 -0.003221  0.000000  0.014415  0.000000 -0.002737  0.000000  0.004785  0.000000  0.000326
                                 0.000000  0.000009  0.000000  0.000854  0.000436  0.000000  0.000000  0.000111  0.000000  0.000000
                                -0.000008  0.000000  0.000000  0.001025  0.000000  0.000000  0.000000  0.000172  0.000000  0.000000
                                 0.000000 -0.000171  0.000000  0.000000

   2.1  2.00000    -7.577403     0.984571 -0.088416  0.008891  0.010169 -0.002852 -0.001152 -0.001954  0.000000 -0.033335  0.000000
                                 0.003232  0.000000 -0.007877  0.000000  0.000977  0.000000 -0.000037  0.000000  0.000027 -0.000911
                                 0.000000  0.000000 -0.003597  0.000000  0.000000  0.000011  0.000000  0.000000  0.000641  0.000000
                                 0.000000  0.000000 -0.000143  0.000000  0.000000  0.000000 -0.000547  0.000000  0.000000 -0.067630
                                 0.003460 -0.012264 -0.004205  0.000000  0.000060  0.000000  0.001298  0.000000  0.003522 -0.000066
                                 0.000000  0.000000 -0.000604  0.000000  0.000000  0.012641  0.004487 -0.000712  0.014994  0.000000
                                 0.000038 -0.011228  0.000000  0.009179  0.000000  0.003491  0.000000  0.007999  0.000000  0.000094
                                 0.000000  0.000010  0.000000 -0.000435  0.000963  0.000000  0.000000  0.002920  0.000000  0.000000
                                 0.000004  0.000000  0.000000  0.001716  0.000000  0.000000  0.000000  0.001241  0.000000  0.000000
                                 0.000000  0.000452  0.000000  0.000000

   3.1  1.99955    -1.179151     0.113227  0.448263 -0.019239  0.089628 -0.001119 -0.000098  0.027942  0.000000  0.329513  0.000000
                                -0.013875  0.000000  0.004811  0.000000  0.000163  0.000000  0.000193  0.000000  0.003547  0.002515
                                 0.000000  0.000000  0.024042  0.000000  0.000000  0.000015  0.000000  0.000000  0.010505  0.000000
                                 0.000000  0.000000  0.000174  0.000000  0.000000  0.000000  0.003837  0.000000  0.000000  0.526568
                                -0.024773  0.088675  0.027636  0.000000 -0.000392  0.000000 -0.010405  0.000000 -0.025184  0.000233
                                 0.000000  0.000000  0.005524  0.000000  0.000000  0.179491 -0.012104  0.000882 -0.015698 -0.001080
                                -0.000264  0.026675  0.000000 -0.035990  0.000000 -0.001141  0.000000  0.002240  0.000000  0.000054
                                 0.000000 -0.000005  0.000000 -0.001046 -0.000781  0.000000  0.000000 -0.000758  0.000000  0.000000
                                -0.000028  0.000000  0.000000  0.005432  0.000000  0.000000  0.000000 -0.001247  0.000000  0.000000
                                 0.000000  0.001572  0.000000  0.000000

   4.1  1.98839    -1.355053    -0.048320  0.138292  0.016714 -0.087254 -0.012470 -0.002512 -0.007954  0.000000 -0.312224  0.000000
                                 0.076184  0.000000  0.103995  0.000000 -0.002491  0.000000 -0.000303  0.000000  0.000190  0.022039
                                 0.000000  0.000000  0.015006  0.000000  0.000000  0.000498  0.000000  0.000000 -0.005985  0.000000
                                 0.000000  0.000000 -0.006617  0.000000  0.000000  0.000000 -0.002472  0.000000  0.000000 -0.044171
                                 0.001023 -0.004520 -0.001254  0.000000  0.000004  0.000000  0.001296  0.000000  0.001254 -0.000122
                                 0.000000  0.000000 -0.000353  0.000000  0.000000 -0.019192  0.883530  0.008718 -0.049841 -0.005602
                                -0.001249  0.032558  0.000000  0.027700  0.000000 -0.002704  0.000000 -0.038277  0.000000  0.000219
                                 0.000000  0.000066  0.000000 -0.006102  0.004433  0.000000  0.000000  0.013651  0.000000  0.000000
                                 0.000233  0.000000  0.000000  0.001088  0.000000  0.000000  0.000000  0.004221  0.000000  0.000000
                                 0.000000  0.001570  0.000000  0.000000

   5.1  1.98046    -0.700209    -0.033533  0.470768  0.013626 -0.065349 -0.008969 -0.002082 -0.004672  0.000000 -0.499139  0.000000
                                 0.075054  0.000000  0.135472  0.000000 -0.002783  0.000000 -0.000367  0.000000 -0.001245  0.026027
                                 0.000000  0.000000  0.035463  0.000000  0.000000  0.000568  0.000000  0.000000 -0.007443  0.000000
                                 0.000000  0.000000 -0.010125  0.000000  0.000000  0.000000 -0.005388  0.000000  0.000000 -0.057768
                                 0.002048 -0.007747 -0.002428  0.000000 -0.000093  0.000000  0.001116  0.000000  0.001613 -0.000118
                                 0.000000  0.000000 -0.000623  0.000000  0.000000 -0.014693 -0.160496  0.000978 -0.276662 -0.002305
                                -0.000563 -0.139646  0.000000  0.885587  0.000000 -0.036037  0.000000 -0.116488  0.000000  0.000458
                                 0.000000  0.000354  0.000000 -0.006798  0.010388  0.000000  0.000000  0.023620  0.000000  0.000000
                                 0.000431  0.000000  0.000000  0.001483  0.000000  0.000000  0.000000  0.006319  0.000000  0.000000
                                 0.000000  0.002788  0.000000  0.000000

   6.1  1.96643    -0.572856     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.531952  0.000000 -0.083355
                                 0.000000 -0.146114  0.000000  0.000205  0.000000  0.000342  0.000000 -0.001898  0.000000  0.000000
                                 0.000000 -0.035012  0.000000  0.000000 -0.025021  0.000000  0.000000 -0.000547  0.000000  0.000000
                                 0.000492  0.008382  0.000000  0.000000  0.000000  0.001299  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000 -0.000022  0.000000  0.000726  0.000000  0.000456  0.000000  0.000000
                                 0.000000  0.000002  0.000000  0.000000 -0.000668  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.808667  0.000000 -0.006474  0.000000 -0.025431  0.000000  0.000536  0.000000
                                 0.000306  0.000000  0.019628  0.000000  0.000000  0.000000  0.009880  0.000000  0.000000  0.028961
                                 0.000000  0.000000  0.000406  0.000000  0.000000  0.008940  0.005694  0.000000  0.000000  0.000000
                                 0.002654  0.000000  0.000000  0.000000

   7.1  0.03412     0.627436     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.962723  0.000000 -0.082097
                                 0.000000 -0.306661  0.000000 -0.004334  0.000000  0.000590  0.000000 -0.005907  0.000000  0.000000
                                 0.000000 -0.073526  0.000000  0.000000 -0.082822  0.000000  0.000000 -0.000223  0.000000  0.000000
                                 0.022731  0.029985  0.000000  0.000000  0.000000  0.010453  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000 -0.000292  0.000000  0.002395  0.000000 -0.004541  0.000000  0.000000
                                 0.000000 -0.000167  0.000000  0.000000 -0.000245  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000 -1.441845  0.000000  0.319756  0.000000  0.690247  0.000000  0.011915  0.000000
                                 0.000032  0.000000  0.060649  0.000000  0.000000  0.000000  0.006310  0.000000  0.000000  0.011627
                                 0.000000  0.000000  0.000431  0.000000  0.000000  0.011811 -0.001129  0.000000  0.000000  0.000000
                                 0.001305  0.000000  0.000000  0.000000

   8.1  0.01888     1.208246     0.210617  1.794748  0.037586  0.452024  0.062323  0.012535  0.071936  0.000000 -1.161933  0.000000
                                -0.258388  0.000000 -0.125599  0.000000  0.013978  0.000000 -0.000231  0.000000  0.018745  0.057900
                                 0.000000  0.000000  0.278115  0.000000  0.000000 -0.000274  0.000000  0.000000  0.026627  0.000000
                                 0.000000  0.000000 -0.004629  0.000000  0.000000  0.000000 -0.088021  0.000000  0.000000 -0.167438
                                 0.005883  0.022808 -0.027357  0.000000  0.000653  0.000000 -0.001542  0.000000 -0.018938  0.000000
                                 0.000000  0.000000 -0.000933  0.000000  0.000000 -0.027921 -0.253868  0.030984 -1.442674 -0.009178
                                -0.002030 -1.085935  0.000000 -1.700617  0.000000  0.379039  0.000000  0.612158  0.000000  0.014575
                                 0.000000  0.000338  0.000000 -0.111750  0.019258  0.000000  0.000000 -0.017324  0.000000  0.000000
                                 0.001193  0.000000  0.000000  0.004422  0.000000  0.000000  0.000000 -0.002962  0.000000  0.000000
                                 0.000000  0.001062  0.000000  0.000000

   9.1  0.01162     1.233554    -0.134482 -0.325906  0.094477 -0.058951 -0.070752 -0.004568 -0.020192  0.000000 -0.506775  0.000000
                                 0.201264  0.000000  0.117002  0.000000  0.002215  0.000000 -0.000454  0.000000  0.000291  0.029088
                                 0.000000  0.000000  0.063116  0.000000  0.000000 -0.000106  0.000000  0.000000  0.003626  0.000000
                                 0.000000  0.000000 -0.005479  0.000000  0.000000  0.000000 -0.039766  0.000000  0.000000 -0.031821
                                -0.002492  0.027328  0.006932  0.000000  0.000890  0.000000 -0.000802  0.000000 -0.016143 -0.000406
                                 0.000000  0.000000  0.003809  0.000000  0.000000 -0.048846 -1.427084 -0.527238  1.751906  0.032004
                                -0.005332  0.289739  0.000000  0.130994  0.000000 -0.116876  0.000000  0.006502  0.000000 -0.003195
                                 0.000000 -0.000078  0.000000  0.030434 -0.014048  0.000000  0.000000  0.029103  0.000000  0.000000
                                -0.000211  0.000000  0.000000  0.092995  0.000000  0.000000  0.000000 -0.005572  0.000000  0.000000
                                 0.000000  0.009451  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2  1.96643    -0.572856     0.531952 -0.083355 -0.146114  0.000205  0.000342 -0.001898  0.000000 -0.035012  0.000000 -0.025021
                                 0.000000 -0.000547  0.000000  0.000492  0.008382  0.000000  0.000000  0.001299  0.000000  0.000000
                                -0.000022  0.000726  0.000456  0.000000  0.000002  0.000000 -0.000668  0.808667 -0.006474 -0.025431
                                 0.000536  0.000306  0.019628  0.000000  0.009880  0.000000  0.028961  0.000000  0.000406  0.000000
                                 0.008940  0.005694  0.000000  0.000000  0.002654  0.000000  0.000000

   2.2  0.03412     0.627436     0.962723 -0.082097 -0.306661 -0.004334  0.000590 -0.005907  0.000000 -0.073526  0.000000 -0.082822
                                 0.000000 -0.000223  0.000000  0.022731  0.029985  0.000000  0.000000  0.010453  0.000000  0.000000
                                -0.000292  0.002395 -0.004541  0.000000 -0.000167  0.000000 -0.000245 -1.441845  0.319756  0.690247
                                 0.011915  0.000032  0.060649  0.000000  0.006310  0.000000  0.011627  0.000000  0.000431  0.000000
                                 0.011811 -0.001129  0.000000  0.000000  0.001305  0.000000  0.000000
 

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 1 2 3 2 1 1 2   1 1 2 1 1 3 2 3 4 1   2 1 3 1 2 1 3 2 2 2
                                        1 1 1 1 3 2 2 4 3 1   4 2 3 1 1 2 1 3 1 2   1 3 2 1 2 1 2 1 1 4   3 2 3 1 2 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 1   2 3 1 2 1 2 1 1 1 2   1 1 3 2 3 1 2 1 2 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Natural orbital dump at molpro section                    2140.2    (Orbital set 2)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       58.34       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF
 CPU TIMES  *    115416.30      7.80      4.02      6.87   8530.82      7.92      4.04      6.94   9201.49      7.99      4.68
 REAL TIME  *    116099.39 SEC
 DISK USED  *         3.45 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ECASSCF(20)    =      -100.08728378  HARTREE                         

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J. Werner, P.J. Knowles, 1987


 AQCC calculation, internal factor=   1.00000     external factor=   0.27473


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

 Number of optimized states:  1  Roots:   1
 Number of reference states:  1  Roots:   1

 Reference symmetry:                   1   Singlet 
 Number of electrons:                 14
 Maximum number of shells:             7
 Maximum number of spin couplings:   132

 Reference space:     1589 conf     2744 CSFs
 N elec internal:    12177 conf    28350 CSFs
 N-1 el internal:    15865 conf    62496 CSFs
 N-2 el internal:    13952 conf    90858 CSFs

 Number of electrons in valence space:                     14
 Maximum number of open shell orbitals in reference space:  8
 Maximum number of open shell orbitals in internal spaces: 12


 Number of closed-shell orbitals:   2 (   2   0 )
 Number of active  orbitals:        9 (   7   2 )
 Number of external orbitals:     130 (  85  45 )
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 Coulomb and exchange operators available. No transformation done.

 Number of p-space configurations:   1

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy 
   1        -100.08728378

 Number of blocks in overlap matrix:    24   Smallest eigenvalue:  0.38D-02
 Number of N-2 electron functions:     121
 Number of N-1 electron functions:   62496

 Number of internal configurations:                14532
 Number of singly external configurations:       4080720
 Number of doubly external configurations:        531540
 Total number of contracted configurations:      4626792
 Total number of uncontracted configurations:  399889092

 Diagonal Coupling coefficients finished.               Storage: 4923029 words, CPU-Time:     10.05 seconds.
 Energy denominators for pairs finished in 1 passes.    Storage:  910824 words, CPU-time:      0.02 seconds.

  ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000  -100.08728378     0.00000000    -0.25648384  0.91D-02  0.21D-01    20.66
    2     1     1     1.03574331    -0.27888211  -100.36616589    -0.27888211    -0.02063037  0.83D-03  0.14D-02   245.06
    3     1     1     1.05201501    -0.30582033  -100.39310411    -0.02693823    -0.01114829  0.49D-03  0.26D-02   468.93
    4     1     1     1.10073805    -0.32615116  -100.41343494    -0.02033083    -0.00820898  0.65D-03  0.62D-03   693.23
    5     1     1     1.18125849    -0.34606619  -100.43334997    -0.01991503    -0.00846876  0.76D-03  0.98D-03   917.69
    6     1     1     1.22145859    -0.35894106  -100.44622484    -0.01287487    -0.00533129  0.66D-03  0.28D-03  1141.83
    7     1     1     1.26336850    -0.36727982  -100.45456360    -0.00833876    -0.00352908  0.32D-03  0.25D-03  1366.01
    8     1     1     1.31961066    -0.37289958  -100.46018336    -0.00561976    -0.00216567  0.15D-03  0.21D-03  1590.16
    9     1     1     1.37434502    -0.37686529  -100.46414907    -0.00396571    -0.00143986  0.11D-03  0.15D-03  1814.32
   10     1     1     1.41392244    -0.37912151  -100.46640529    -0.00225622    -0.00078677  0.95D-04  0.36D-04  2038.48
   11     1     1     1.43996225    -0.38020461  -100.46748839    -0.00108310    -0.00039534  0.44D-04  0.24D-04  2262.39
   12     1     1     1.45982439    -0.38078241  -100.46806619    -0.00057780    -0.00019675  0.18D-04  0.16D-04  2486.24
   13     1     1     1.47605300    -0.38111299  -100.46839677    -0.00033058    -0.00011342  0.11D-04  0.81D-05  2710.10
   14     1     1     1.48657730    -0.38129170  -100.46857548    -0.00017871    -0.00006110  0.65D-05  0.40D-05  2933.63
   15     1     1     1.49250802    -0.38137773  -100.46866151    -0.00008603    -0.00003208  0.40D-05  0.21D-05  3157.18
   16     1     1     1.49652432    -0.38142257  -100.46870634    -0.00004483    -0.00001620  0.17D-05  0.10D-05  3380.76
   17     1     1     1.49992636    -0.38144845  -100.46873223    -0.00002588    -0.00000953  0.93D-06  0.66D-06  3604.31
   18     1     1     1.50221362    -0.38146353  -100.46874731    -0.00001509    -0.00000549  0.54D-06  0.43D-06  3827.60
   19     1     1     1.50351646    -0.38147127  -100.46875505    -0.00000774    -0.00000301  0.42D-06  0.19D-06  4050.55
   20     1     1     1.50440989    -0.38147548  -100.46875926    -0.00000421    -0.00000161  0.17D-06  0.92D-07  4273.49
   21     1     1     1.50515539    -0.38147799  -100.46876177    -0.00000251    -0.00000097  0.94D-07  0.76D-07  4496.45
   22     1     1     1.50569347    -0.38147956  -100.46876334    -0.00000157    -0.00000060  0.57D-07  0.48D-07  4719.37
   23     1     1     1.50603484    -0.38148043  -100.46876421    -0.00000087    -0.00000035  0.50D-07  0.20D-07  4942.34
   24     1     1     1.50627633    -0.38148092  -100.46876470    -0.00000049    -0.00000020  0.21D-07  0.12D-07  5165.30
   25     1     1     1.50646808    -0.38148123  -100.46876501    -0.00000030    -0.00000012  0.12D-07  0.11D-07  5388.25
   26     1     1     1.50661329    -0.38148142  -100.46876520    -0.00000020    -0.00000008  0.72D-08  0.58D-08  5611.23
   27     1     1     1.50671852    -0.38148154  -100.46876532    -0.00000011    -0.00000005  0.66D-08  0.26D-08  5834.25
   28     1     1     1.50679274    -0.38148160  -100.46876538    -0.00000007    -0.00000003  0.29D-08  0.17D-08  6057.25
   29     1     1     1.50685024    -0.38148165  -100.46876542    -0.00000004    -0.00000002  0.17D-08  0.15D-08  6280.29
   30     1     1     1.50689634    -0.38148167  -100.46876545    -0.00000003    -0.00000001  0.10D-08  0.75D-09  6503.32
   31     1     1     1.50693070    -0.38148169  -100.46876547    -0.00000002    -0.00000001  0.92D-09  0.38D-09  6726.30
   32     1     1     1.50695447    -0.38148170  -100.46876548    -0.00000001     0.00000000  0.43D-09  0.28D-09  6950.00
   33     1     1     1.50697320    -0.38148170  -100.46876548    -0.00000001     0.00000000  0.28D-09  0.21D-09  7176.52
   34     1     1     1.50698914    -0.38148171  -100.46876549     0.00000000     0.00000000  0.15D-09  0.10D-09  7403.16
   35     1     1     1.50700088    -0.38148171  -100.46876549     0.00000000     0.00000000  0.13D-09  0.62D-10  7629.70
   36     1     1     1.50700875    -0.38148171  -100.46876549     0.00000000     0.00000000  0.65D-10  0.45D-10  7856.30
   37     1     1     1.50701517    -0.38148171  -100.46876549     0.00000000     0.00000000  0.46D-10  0.29D-10  8082.92


 =====================================
 Analysis of CPU times by interactions
 =====================================

       I      S      P

 I   0.9%
 S   1.7%  26.0%
 P   1.6%  62.0%   5.1%

 Initialization:   0.2%
 Other:            2.7%

 Total CPU:     8082.9 seconds
 =====================================



 Reference coefficients greater than 0.0500000
 =============================================
 22222200020           0.7907565
 22222/\00/\          -0.0834175
 22222020020          -0.0704181
 22222200002          -0.0704181
 2222/20\0/\          -0.0564358

 Coefficients of singly external configurations greater than 0.0500000
 =====================================================================

 2202220\020  10.1    -0.1700335
 2202220\020  14.1     0.0827442
 22\22200020  22.1    -0.0818607
 22\22200020  12.1    -0.0533590

 Coefficients of doubly external configurations greater than 0.0500000
 =====================================================================

 PAIR    I     J   ->   K     L     NP  SYM  REF     COEFFICIENTS

   9    3.1   3.1     10.1  10.1     1   1    1   -0.30655525
   9    3.1   3.1     10.1  14.1     1   1    1    0.15103798
   9    3.1   3.1     10.1  21.1     1   1    1   -0.08210020
   5    3.1   1.1     10.1  10.1     1   1    1    0.08042031
   9    3.1   3.1     14.1  14.1     1   1    1   -0.07408460
   9    3.1   3.1     10.1  12.1     1   1    1   -0.06453494
   7    3.1   2.1     10.1  10.1     1   1    1    0.05508158
   9    3.1   3.1     10.1  22.1     1   1    1    0.05245928



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

 Coefficient of reference function:   C(0) = 0.81225932 (fixed)   0.81439035 (relaxed)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.00575677   -0.00129934   -0.00305060
 Singles      0.12982990   -0.07645175   -0.07859492
 Pairs        0.38010404   -0.30373054   -0.29983620
 Total        1.51569071   -0.38148163   -0.38148171
 +++++++++++++++++++++++++++++++++++++++++++++++++++

 ACPF density matrix scaling factor=   1.322767


 Reference energy                    -100.08728378
 Nuclear energy                        21.00934154
 Kinetic energy                       100.90656195
 One electron energy                 -178.14828412
 Two electron energy                   56.67017709
 Virial quotient                       -0.99566137
 Correlation energy                    -0.38148171
 !AQCC STATE 1.1 Energy              -100.468765491507
 !AQCC STATE 1.1 Dipole moment          0.00000000     0.00000000     0.87322190
 Dipole moment /Debye                   0.00000000     0.00000000     2.21936331


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       58.34       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI
 CPU TIMES  *    123518.99   8102.68      7.80      4.02      6.87   8530.82      7.92      4.04      6.94   9201.49      7.99
 REAL TIME  *    124246.85 SEC
 DISK USED  *         3.45 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING EAQCC(20)      =      -100.46876549  AU                              

 DO IR1                 =        21.00000000   

 DO IR2                 =         1.00000000   
 SETTING I              =        21.00000000                                  
 SETTING R1(21)         =         6.00000000                                  
 SETTING R2(21)         =         2.10000000                                  
 SETTING THETA(21)      =       180.00000000                                  


 Recomputing integrals since geometry changed

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: Linear
 User-specified symmetry elements: X
 Symmetry elements: X
 Rotational constants:      22.6852283     22.6852283      0.0000000 GHz

 Point group  Cs  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  B       5.00    0.000000000    0.000000000    0.990428991
   2  H       1.00    0.000000000    0.000000000    6.990428991
   3  O       8.00    0.000000000    0.000000000   -1.109571009

 Bond lengths in Bohr (Angstrom)

 1-3  2.100000000
     (1.111272139)

 NUCLEAR CHARGE:                   14
 NUMBER OF PRIMITIVE AOS:         189
 NUMBER OF SYMMETRY AOS:          167
 NUMBER OF CONTRACTIONS:          141   (  94A'  +  47A"  )
 NUMBER OF CORE ORBITALS:           2   (   2A'  +   0A"  )
 NUMBER OF VALENCE ORBITALS:        9   (   7A'  +   2A"  )


 NUCLEAR REPULSION ENERGY   20.86860670

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 2 1 2   1 2 1 2 1 2 1 2 1 1   3 2 1 3 2 1 3 2 1 3   2 2 1 4 3 2 1 4 3 1
                                        1 1 1 2 1 2 1 2 1 1   3 2 1 3 2 1 1 1 1 1   1 1 2 1 2 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2
                                        1 3 2 1 3 2 2 1 4 3   2 1 4 3
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 2 1 2 1   2 1 2 1 1 3 2 1 3 2   1 1 1 2 1 2 1 1 1 1   1 1 1 2 1 2 1 2 1 2
                                        1 1 3 2 1 3 2

 Eigenvalues of metric

         1 0.114E-03 0.249E-03 0.118E-02 0.182E-02 0.229E-02 0.471E-02 0.756E-02 0.918E-02
         2 0.118E-02 0.918E-02 0.142E-01 0.262E-01 0.555E-01 0.620E-01 0.107E+00 0.143E+00
 

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

     53.215 MB (compressed) written to integral file ( 20.0%)

     Node minimum: 53.215 MB, node maximum: 53.215 MB
 

 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   25716661.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   2  SEGMENT LENGTH:   15991891      RECORD LENGTH: 524288

 Memory used in sort:      16.55 MW

 SORT1 READ    33388028. AND WROTE     8977482. INTEGRALS IN     27 RECORDS. CPU TIME:     0.91 SEC, REAL TIME:     1.10 SEC
 SORT2 READ     8977482. AND WROTE    25716661. INTEGRALS IN    203 RECORDS. CPU TIME:     1.26 SEC, REAL TIME:     1.45 SEC

 Node minimum:    25716661.  Node maximum:    25716661. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       48.74       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC
 CPU TIMES  *    123525.87      6.86   8102.68      7.80      4.02      6.87   8530.82      7.92      4.04      6.94   9201.49
 REAL TIME  *    124254.44 SEC
 DISK USED  *         3.45 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:       7+    7-    SPACE SYMMETRY=1    SPIN SYMMETRY=Singlet 
 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) 



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

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00       -99.92031060    114.308806   0.000000   0.000000   1.157000    0
    2      0.000D+00      0.288D-03       -99.92052052    114.287273   0.000000   0.000000   1.174317    1
    3      0.796D-03      0.507D-04       -99.92053395    114.254185   0.000000   0.000000   1.154661    2
    4      0.249D-03      0.208D-04       -99.92053510    114.264924   0.000000   0.000000   1.155551    3
    5      0.714D-04      0.889D-05       -99.92053530    114.257544   0.000000   0.000000   1.151737    4
    6      0.245D-04      0.156D-05       -99.92053531    114.257451   0.000000   0.000000   1.151131    5
    7      0.443D-05      0.820D-06       -99.92053531    114.257663   0.000000   0.000000   1.151270    0
 
 Final occupancy:   6   1
 
 !RHF STATE 1.1 Energy                -99.920535305784
 Nuclear energy                        20.86860670
 One-electron energy                 -177.91797336
 Two-electron energy                   57.12883136
 Virial quotient                       -0.99925470
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000     1.15126959
 Dipole moment /Debye                   0.00000000     0.00000000     2.92604376

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


   Orb  Occ    Energy  Couls-En    Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1   2   -20.5735  -55.0003 -0.003115 -0.014009  0.002355  0.003700 -0.001554 -0.000057 -0.000356  0.000000 -0.002028  0.000000
                                 0.004055  0.000000 -0.000175  0.000000  0.000080  0.000000  0.000002  0.000000 -0.000140  0.000422
                                 0.000000  0.000000  0.000523  0.000000  0.000000  0.000012  0.000000  0.000000 -0.000182  0.000000
                                 0.000000  0.000000 -0.000182  0.000000  0.000000  0.000000 -0.000761  0.000000  0.000000  0.000075
                                -0.000225  0.000651  0.000213  0.000000  0.000021  0.000000 -0.000039  0.000000 -0.000491 -0.000027
                                 0.000000  0.000000  0.000179  0.000000  0.000000  0.997751 -0.007750  0.003639  0.011469 -0.001228
                                 0.000013  0.002004  0.000000  0.003142  0.000000 -0.002742  0.000000  0.005553  0.000000  0.000351
                                 0.000000  0.000006  0.000000  0.000685  0.000251  0.000000  0.000000 -0.000131  0.000000  0.000000
                                -0.000020  0.000000  0.000000  0.001998  0.000000  0.000000  0.000000 -0.000080  0.000000  0.000000
                                 0.000000  0.000123  0.000000  0.000000

   2.1   2    -7.6988  -24.1085  0.991729 -0.032021  0.005901  0.021808 -0.002948 -0.001134  0.001546  0.000000  0.011383  0.000000
                                 0.000470  0.000000 -0.007937  0.000000  0.001070  0.000000 -0.000011  0.000000  0.000454 -0.000780
                                 0.000000  0.000000 -0.000526  0.000000  0.000000 -0.000009  0.000000  0.000000  0.002021  0.000000
                                 0.000000  0.000000 -0.000070  0.000000  0.000000  0.000000  0.000033  0.000000  0.000000 -0.000118
                                 0.000388 -0.000940 -0.000605  0.000000  0.000005  0.000000 -0.000056  0.000000  0.000507 -0.000006
                                 0.000000  0.000000 -0.000021  0.000000  0.000000 -0.000680  0.004232 -0.000857  0.013144 -0.000050
                                 0.000011 -0.007393  0.000000  0.002893  0.000000  0.003697  0.000000  0.008391  0.000000  0.000091
                                 0.000000  0.000008  0.000000 -0.000534  0.000841  0.000000  0.000000  0.002885  0.000000  0.000000
                                 0.000000  0.000000  0.000000  0.002423  0.000000  0.000000  0.000000  0.001067  0.000000  0.000000
                                 0.000000  0.000691  0.000000  0.000000

   3.1   2    -1.3881  -11.1012 -0.057869  0.264823  0.017530 -0.083774 -0.015467 -0.003048 -0.005995  0.000000 -0.374199  0.000000
                                 0.092320  0.000000  0.132050  0.000000 -0.003091  0.000000 -0.000356  0.000000  0.000000  0.028587
                                 0.000000  0.000000  0.025876  0.000000  0.000000  0.000624  0.000000  0.000000 -0.006867  0.000000
                                 0.000000  0.000000 -0.009352  0.000000  0.000000  0.000000 -0.003466  0.000000  0.000000  0.001106
                                -0.000875  0.003051  0.001307  0.000000 -0.000093  0.000000  0.000249  0.000000 -0.001248 -0.000011
                                 0.000000  0.000000 -0.000204  0.000000  0.000000 -0.017071  0.833007  0.001618 -0.105209 -0.004626
                                -0.001149  0.004144  0.000000  0.204221  0.000000 -0.006742  0.000000 -0.051049  0.000000  0.000338
                                 0.000000  0.000146  0.000000 -0.006754  0.006853  0.000000  0.000000  0.019134  0.000000  0.000000
                                 0.000330  0.000000  0.000000  0.003119  0.000000  0.000000  0.000000  0.005375  0.000000  0.000000
                                 0.000000  0.002542  0.000000  0.000000

   4.1   2    -0.6637   -9.2377 -0.017564  0.475102  0.004510 -0.047551 -0.004556 -0.001339  0.000980  0.000000 -0.394624  0.000000
                                 0.048788  0.000000  0.116504  0.000000 -0.002140  0.000000 -0.000283  0.000000  0.000146  0.023173
                                 0.000000  0.000000  0.038050  0.000000  0.000000  0.000466  0.000000  0.000000 -0.002613  0.000000
                                 0.000000  0.000000 -0.009019  0.000000  0.000000  0.000000 -0.004246  0.000000  0.000000  0.010824
                                 0.000121  0.001813  0.000277  0.000000 -0.000110  0.000000 -0.000423  0.000000 -0.000109  0.000087
                                 0.000000  0.000000 -0.000693  0.000000  0.000000 -0.008086 -0.365022  0.002066 -0.269385 -0.002100
                                -0.000451 -0.118577  0.000000  0.842112  0.000000 -0.023706  0.000000 -0.108560  0.000000  0.000594
                                 0.000000  0.000344  0.000000 -0.005662  0.009770  0.000000  0.000000  0.020123  0.000000  0.000000
                                 0.000384  0.000000  0.000000 -0.000128  0.000000  0.000000  0.000000  0.005356  0.000000  0.000000
                                 0.000000  0.002187  0.000000  0.000000

   5.1   2    -0.5676   -8.6487  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.507888  0.000000 -0.087883
                                 0.000000 -0.146022  0.000000  0.000243  0.000000  0.000340  0.000000 -0.002009  0.000000  0.000000
                                 0.000000 -0.036086  0.000000  0.000000 -0.022130  0.000000  0.000000 -0.000562  0.000000  0.000000
                                 0.002197  0.009335  0.000000  0.000000  0.000000  0.000302  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000 -0.000014  0.000000  0.000463  0.000000  0.000207  0.000000  0.000000
                                 0.000000  0.000032  0.000000  0.000000 -0.000457  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.789976  0.000000  0.008453  0.000000  0.001764  0.000000  0.000858  0.000000
                                 0.000325  0.000000  0.023947  0.000000  0.000000  0.000000  0.010357  0.000000  0.000000  0.030441
                                 0.000000  0.000000  0.000411  0.000000  0.000000  0.010751  0.005955  0.000000  0.000000  0.000000
                                 0.002577  0.000000  0.000000  0.000000

   6.1   2    -0.3708   -4.0440 -0.004089 -0.417140  0.023436 -0.084940 -0.002289 -0.000675 -0.034099  0.000000 -0.427842  0.000000
                                 0.032473  0.000000  0.006903  0.000000 -0.000518  0.000000 -0.000268  0.000000 -0.003529  0.001939
                                 0.000000  0.000000 -0.016414  0.000000  0.000000  0.000095  0.000000  0.000000 -0.014554  0.000000
                                 0.000000  0.000000 -0.000846  0.000000  0.000000  0.000000 -0.004619  0.000000  0.000000 -0.539373
                                 0.025956 -0.097556 -0.031748  0.000000  0.000279  0.000000  0.008182  0.000000  0.024582  0.000006
                                 0.000000  0.000000 -0.005527  0.000000  0.000000  0.001109  0.063352 -0.000222 -0.015207  0.000232
                                 0.000109 -0.054476  0.000000  0.141763  0.000000 -0.000829  0.000000 -0.014791  0.000000  0.000115
                                 0.000000  0.000056  0.000000 -0.006558  0.002677  0.000000  0.000000  0.005498  0.000000  0.000000
                                 0.000099  0.000000  0.000000 -0.003381  0.000000  0.000000  0.000000  0.002517  0.000000  0.000000
                                 0.000000 -0.000861  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2   2    -0.5676   -8.6487  0.507888 -0.087883 -0.146022  0.000243  0.000340 -0.002009  0.000000 -0.036086  0.000000 -0.022130
                                 0.000000 -0.000562  0.000000  0.002197  0.009335  0.000000  0.000000  0.000302  0.000000  0.000000
                                -0.000014  0.000463  0.000207  0.000000  0.000032  0.000000 -0.000457  0.789976  0.008453  0.001764
                                 0.000858  0.000325  0.023947  0.000000  0.010357  0.000000  0.030441  0.000000  0.000411  0.000000
                                 0.010751  0.005955  0.000000  0.000000  0.002577  0.000000  0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       48.75       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     1300     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT
 CPU TIMES  *    123529.87      3.99      6.86   8102.68      7.80      4.02      6.87   8530.82      7.92      4.04      6.94
 REAL TIME  *    124258.54 SEC
 DISK USED  *         3.45 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ESCF(21)       =       -99.92053531  AU                              

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals:  2 (  2  0 )
 Number of active  orbitals:       9 (  7  2 )
 Number of external orbitals:    130 ( 85 45 )

 State symmetry 1

 Number of electrons:    10    Spin symmetry=Singlet   Space symmetry=1
 Number of states:        1
 Number of CSFs:       2744   (8036 determinants, 15876 intermediate states)

 Iteration controls:
             1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
 DIAGCI      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 WERNER      T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 INTERNAL    F  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 1 2 3 2 1 1 2   1 1 2 1 1 3 2 3 4 1   2 1 3 1 2 1 3 2 2 2
                                        1 1 1 1 3 2 2 4 3 1   4 2 3 1 1 2 1 3 1 2   1 3 2 1 2 1 2 1 1 4   3 2 3 1 2 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 1   2 3 1 2 1 2 1 1 1 2   1 1 3 2 3 1 2 1 2 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Wavefunction dump at record             2140.2

 Convergence thresholds  0.10E-01 (gradient)  0.10E-05 (energy)  0.10E-02 (step length)

 Number of orbital rotations:     869     (  14 Core/Active  170 Core/Virtual   0 Active/Active  685 Active/Virtual)
 Total number of variables:      8905


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   60   23    0    -100.06370951    -100.06394031   -0.00023080    0.02201403 0.00002272 0.00019598  0.24D-01      2.26
   2   26   18    0    -100.06394102    -100.06394110   -0.00000008    0.00014913 0.00000368 0.00001546  0.10D-02      4.35
   3   27   14    0    -100.06394110    -100.06394110    0.00000000    0.00000328 0.00000043 0.00000172  0.24D-04      6.27

 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.34D-06

 
 First order charge density matrix for state 1.1 saved on record  2140.2 (density set 1)

 Results for state 1.1
 =====================

 !MCSCF STATE 1.1 Energy             -100.063941097770
 Nuclear energy                        20.86860670
 Kinetic energy                       100.25735579
 One electron energy                 -177.72536571
 Two electron energy                   56.79281791
 Virial ratio                           1.99807082

 !MCSCF STATE 1.1 Dipole moment         0.00000000     0.00000000     0.87150949
 Dipole moment /Debye                   0.00000000     0.00000000     2.21501109


 NATURAL ORBITALS                                        
 ================                                        

   Orb     Occ        Energy       Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2py     1 2pz     1 2py  
                                   1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 2py     1 2pz     1 3d0  
                                   1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+    1 3d1-    1 3d0     1 3d2+ 
                                   1 3d1-    1 4f1-    1 4f0     1 4f3-    1 4f2+    1 4f1-    1 4f0     1 4f3-    1 4f2+    2 1s   
                                   2 1s      2 1s      2 1s      2 2py     2 2pz     2 2py     2 2pz     2 2py     2 2pz     2 3d0  
                                   2 3d2+    2 3d1-    2 3d0     2 3d2+    2 3d1-    3 1s      3 1s      3 1s      3 1s      3 1s   
                                   3 1s      3 1s      3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz     3 2py     3 2pz  
                                   3 2py     3 2pz     3 2py     3 2pz     3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1- 
                                   3 3d0     3 3d2+    3 3d1-    3 3d0     3 3d2+    3 3d1-    3 4f1-    3 4f0     3 4f3-    3 4f2+ 
                                   3 4f1-    3 4f0     3 4f3-    3 4f2+ 

   1.1  2.00000   -20.035875    -0.032660 -0.087834  0.005661 -0.008266 -0.001569 -0.000073 -0.006233  0.000000 -0.059901  0.000000
                                 0.007407  0.000000 -0.002734  0.000000  0.000025  0.000000 -0.000032  0.000000 -0.000783  0.000187
                                 0.000000  0.000000 -0.002577  0.000000  0.000000  0.000014  0.000000  0.000000 -0.002479  0.000000
                                 0.000000  0.000000 -0.000170  0.000000  0.000000  0.000000 -0.001460  0.000000  0.000000 -0.087495
                                 0.004089 -0.015521 -0.005224  0.000000  0.000068  0.000000  0.001241  0.000000  0.003310 -0.000029
                                 0.000000  0.000000 -0.000654  0.000000  0.000000  0.984499 -0.006031  0.003997  0.012832 -0.001035
                                -0.000033 -0.006571  0.000000  0.014315  0.000000 -0.002667  0.000000  0.005043  0.000000  0.000327
                                 0.000000  0.000009  0.000000 -0.000309  0.000427  0.000000  0.000000  0.000169  0.000000  0.000000
                                -0.000008  0.000000  0.000000  0.001389  0.000000  0.000000  0.000000  0.000159  0.000000  0.000000
                                 0.000000 -0.000082  0.000000  0.000000

   2.1  2.00000    -7.590097     0.985237 -0.086182  0.008627  0.013416 -0.002888 -0.001173 -0.002687  0.000000 -0.030848  0.000000
                                 0.003007  0.000000 -0.009808  0.000000  0.000984  0.000000 -0.000036  0.000000 -0.000007 -0.000875
                                 0.000000  0.000000 -0.002821  0.000000  0.000000  0.000015  0.000000  0.000000  0.000387  0.000000
                                 0.000000  0.000000 -0.000096  0.000000  0.000000  0.000000 -0.000447  0.000000  0.000000 -0.063846
                                 0.003532 -0.012735 -0.004574  0.000000  0.000039  0.000000  0.000879  0.000000  0.003289 -0.000007
                                 0.000000  0.000000 -0.000630  0.000000  0.000000  0.010644  0.004483 -0.000757  0.014450  0.000011
                                 0.000037 -0.013784  0.000000  0.009207  0.000000  0.003562  0.000000  0.008141  0.000000  0.000096
                                 0.000000  0.000010  0.000000 -0.001302  0.000956  0.000000  0.000000  0.002972  0.000000  0.000000
                                 0.000004  0.000000  0.000000  0.001958  0.000000  0.000000  0.000000  0.001238  0.000000  0.000000
                                 0.000000  0.000519  0.000000  0.000000

   3.1  1.99950    -1.019186     0.109253  0.460918 -0.019417  0.068806 -0.000497  0.000074  0.035153  0.000000  0.332215  0.000000
                                -0.016419  0.000000  0.021033  0.000000  0.000162  0.000000  0.000192  0.000000  0.003777  0.002464
                                 0.000000  0.000000  0.019946  0.000000  0.000000  0.000005  0.000000  0.000000  0.013461  0.000000
                                 0.000000  0.000000 -0.000482  0.000000  0.000000  0.000000  0.003969  0.000000  0.000000  0.528172
                                -0.026085  0.097742  0.032901  0.000000 -0.000287  0.000000 -0.007725  0.000000 -0.023060  0.000007
                                 0.000000  0.000000  0.005035  0.000000  0.000000  0.159838 -0.011446  0.001086 -0.014596 -0.001192
                                -0.000289  0.049338  0.000000 -0.039920  0.000000 -0.001741  0.000000  0.000255  0.000000  0.000035
                                 0.000000 -0.000007  0.000000  0.006054 -0.000830  0.000000  0.000000 -0.001115  0.000000  0.000000
                                -0.000028  0.000000  0.000000  0.004073  0.000000  0.000000  0.000000 -0.001321  0.000000  0.000000
                                 0.000000  0.001363  0.000000  0.000000

   4.1  1.98840    -1.355849    -0.048590  0.136773  0.016712 -0.085836 -0.012495 -0.002528 -0.008327  0.000000 -0.315224  0.000000
                                 0.076195  0.000000  0.103772  0.000000 -0.002505  0.000000 -0.000305  0.000000  0.000192  0.022086
                                 0.000000  0.000000  0.015652  0.000000  0.000000  0.000500  0.000000  0.000000 -0.006003  0.000000
                                 0.000000  0.000000 -0.006650  0.000000  0.000000  0.000000 -0.002298  0.000000  0.000000 -0.046222
                                 0.001651 -0.006668 -0.002050  0.000000 -0.000047  0.000000  0.001043  0.000000  0.001523 -0.000013
                                 0.000000  0.000000 -0.000668  0.000000  0.000000 -0.019191  0.883898  0.008671 -0.051463 -0.005578
                                -0.001243  0.030252  0.000000  0.030434  0.000000 -0.002798  0.000000 -0.038752  0.000000  0.000221
                                 0.000000  0.000067  0.000000 -0.006554  0.004467  0.000000  0.000000  0.013757  0.000000  0.000000
                                 0.000234  0.000000  0.000000  0.001214  0.000000  0.000000  0.000000  0.004250  0.000000  0.000000
                                 0.000000  0.001619  0.000000  0.000000

   5.1  1.98031    -0.700330    -0.033154  0.474146  0.013385 -0.065110 -0.008871 -0.002069 -0.005288  0.000000 -0.495426  0.000000
                                 0.074805  0.000000  0.134732  0.000000 -0.002776  0.000000 -0.000364  0.000000 -0.001279  0.025921
                                 0.000000  0.000000  0.035695  0.000000  0.000000  0.000566  0.000000  0.000000 -0.007609  0.000000
                                 0.000000  0.000000 -0.010108  0.000000  0.000000  0.000000 -0.005222  0.000000  0.000000 -0.058188
                                 0.002776 -0.009009 -0.003095  0.000000 -0.000097  0.000000  0.000620  0.000000  0.001508  0.000050
                                 0.000000  0.000000 -0.001048  0.000000  0.000000 -0.014623 -0.162925  0.000937 -0.276327 -0.002286
                                -0.000559 -0.139733  0.000000  0.885041  0.000000 -0.035951  0.000000 -0.116651  0.000000  0.000455
                                 0.000000  0.000354  0.000000 -0.007237  0.010363  0.000000  0.000000  0.023541  0.000000  0.000000
                                 0.000429  0.000000  0.000000  0.001433  0.000000  0.000000  0.000000  0.006300  0.000000  0.000000
                                 0.000000  0.002786  0.000000  0.000000

   6.1  1.96626    -0.573697     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.532836  0.000000 -0.082920
                                 0.000000 -0.146136  0.000000  0.000201  0.000000  0.000342  0.000000 -0.001861  0.000000  0.000000
                                 0.000000 -0.034839  0.000000  0.000000 -0.025128  0.000000  0.000000 -0.000546  0.000000  0.000000
                                 0.000450  0.008401  0.000000  0.000000  0.000000  0.001386  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000 -0.000001  0.000000  0.000445  0.000000  0.000407  0.000000  0.000000
                                 0.000000  0.000025  0.000000  0.000000 -0.000422  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.808568  0.000000 -0.006412  0.000000 -0.026234  0.000000  0.000535  0.000000
                                 0.000306  0.000000  0.019319  0.000000  0.000000  0.000000  0.009881  0.000000  0.000000  0.028944
                                 0.000000  0.000000  0.000405  0.000000  0.000000  0.008694  0.005706  0.000000  0.000000  0.000000
                                 0.002639  0.000000  0.000000  0.000000

   7.1  0.03431     0.623281     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.964447  0.000000 -0.080896
                                 0.000000 -0.306174  0.000000 -0.004375  0.000000  0.000592  0.000000 -0.005637  0.000000  0.000000
                                 0.000000 -0.072841  0.000000  0.000000 -0.082951  0.000000  0.000000 -0.000217  0.000000  0.000000
                                 0.021426  0.029891  0.000000  0.000000  0.000000  0.010142  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000  0.000000 -0.000217  0.000000  0.001780  0.000000 -0.003692  0.000000  0.000000
                                 0.000000 -0.000112  0.000000  0.000000  0.000240  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000000 -1.438508  0.000000  0.317612  0.000000  0.686608  0.000000  0.011887  0.000000
                                 0.000030  0.000000  0.058794  0.000000  0.000000  0.000000  0.006384  0.000000  0.000000  0.011714
                                 0.000000  0.000000  0.000436  0.000000  0.000000  0.011023 -0.001132  0.000000  0.000000  0.000000
                                 0.001258  0.000000  0.000000  0.000000

   8.1  0.01902     1.193926     0.209409  1.790304  0.037764  0.429085  0.061962  0.012443  0.060393  0.000000 -1.149863  0.000000
                                -0.253798  0.000000 -0.113828  0.000000  0.013900  0.000000 -0.000223  0.000000  0.014727  0.056480
                                 0.000000  0.000000  0.276069  0.000000  0.000000 -0.000281  0.000000  0.000000  0.024995  0.000000
                                 0.000000  0.000000 -0.004288  0.000000  0.000000  0.000000 -0.086800  0.000000  0.000000 -0.172999
                                 0.002107  0.013317 -0.023450  0.000000  0.000835  0.000000 -0.001838  0.000000 -0.020885 -0.000251
                                 0.000000  0.000000  0.002963  0.000000  0.000000 -0.027700 -0.248985  0.032435 -1.432737 -0.009229
                                -0.002015 -1.055405  0.000000 -1.694665  0.000000  0.376452  0.000000  0.612723  0.000000  0.014522
                                 0.000000  0.000334  0.000000 -0.106691  0.019119  0.000000  0.000000 -0.017065  0.000000  0.000000
                                 0.001186  0.000000  0.000000  0.004286  0.000000  0.000000  0.000000 -0.002940  0.000000  0.000000
                                 0.000000  0.000982  0.000000  0.000000

   9.1  0.01162     1.232940    -0.132220 -0.316982  0.092224 -0.044666 -0.069834 -0.004478 -0.017245  0.000000 -0.518007  0.000000
                                 0.193673  0.000000  0.119843  0.000000  0.002246  0.000000 -0.000458  0.000000  0.000659  0.029302
                                 0.000000  0.000000  0.069734  0.000000  0.000000 -0.000110  0.000000  0.000000  0.006443  0.000000
                                 0.000000  0.000000 -0.005903  0.000000  0.000000  0.000000 -0.038579  0.000000  0.000000 -0.029584
                                -0.004534  0.017727  0.004986  0.000000  0.000568  0.000000  0.000702  0.000000 -0.013557 -0.000647
                                 0.000000  0.000000  0.004582  0.000000  0.000000 -0.050145 -1.431518 -0.525246  1.736681  0.031661
                                -0.005498  0.277976  0.000000  0.123380  0.000000 -0.115154  0.000000  0.005939  0.000000 -0.003113
                                 0.000000 -0.000075  0.000000  0.029936 -0.013895  0.000000  0.000000  0.029161  0.000000  0.000000
                                -0.000200  0.000000  0.000000  0.093983  0.000000  0.000000  0.000000 -0.005674  0.000000  0.000000
                                 0.000000  0.009884  0.000000  0.000000

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 2px     1 3d2-    1 3d1+    1 3d2-    1 3d1+ 
                                   1 3d2-    1 3d1+    1 3d2-    1 3d1+    1 4f1+    1 4f3+    1 4f2-    1 4f1+    1 4f3+    1 4f2- 
                                   2 2px     2 2px     2 2px     2 3d2-    2 3d1+    2 3d2-    2 3d1+    3 2px     3 2px     3 2px  
                                   3 2px     3 2px     3 2px     3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2-    3 3d1+    3 3d2- 
                                   3 3d1+    3 4f1+    3 4f3+    3 4f2-    3 4f1+    3 4f3+    3 4f2- 

   1.2  1.96626    -0.573697     0.532836 -0.082920 -0.146136  0.000201  0.000342 -0.001861  0.000000 -0.034839  0.000000 -0.025128
                                 0.000000 -0.000546  0.000000  0.000450  0.008401  0.000000  0.000000  0.001386  0.000000  0.000000
                                -0.000001  0.000445  0.000407  0.000000  0.000025  0.000000 -0.000422  0.808568 -0.006412 -0.026234
                                 0.000535  0.000306  0.019319  0.000000  0.009881  0.000000  0.028944  0.000000  0.000405  0.000000
                                 0.008694  0.005706  0.000000  0.000000  0.002639  0.000000  0.000000

   2.2  0.03431     0.623281     0.964447 -0.080896 -0.306174 -0.004375  0.000592 -0.005637  0.000000 -0.072841  0.000000 -0.082951
                                 0.000000 -0.000217  0.000000  0.021426  0.029891  0.000000  0.000000  0.010142  0.000000  0.000000
                                -0.000217  0.001780 -0.003692  0.000000 -0.000112  0.000000  0.000240 -1.438508  0.317612  0.686608
                                 0.011887  0.000030  0.058794  0.000000  0.006384  0.000000  0.011714  0.000000  0.000436  0.000000
                                 0.011023 -0.001132  0.000000  0.000000  0.001258  0.000000  0.000000
 

 EXTRA SYMMETRY OF MOS IN SYMMETRY 1:   1 1 1 1 1 2 2 1 1 1   2 1 1 1 2 3 2 1 2 1   1 1 2 1 1 3 2 3 1 4   2 1 3 2 1 3 2 1 2 2
                                        1 1 1 1 2 3 2 4 3 1   4 2 3 1 1 2 1 3 1 2   1 3 2 1 2 1 2 1 1 4   3 2 3 1 2 1 2 1 1 2
                                        1 1 3 2 1 3 2 1 2 1   1 2 1 1
 EXTRA SYMMETRY OF MOS IN SYMMETRY 2:   1 1 1 1 2 1 1 1 2 1   2 3 1 2 1 2 1 1 1 1   2 1 3 2 3 1 2 1 2 1   2 1 1 1 3 2 1 2 1 1
                                        1 2 1 2 1 1 1

 Natural orbital dump at molpro section                    2140.2    (Orbital set 2)



 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       57.22       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI        HF
 CPU TIMES  *    123537.63      7.75      3.99      6.86   8102.68      7.80      4.02      6.87   8530.82      7.92      4.04
 REAL TIME  *    124267.34 SEC
 DISK USED  *         3.45 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING ECASSCF(21)    =      -100.06394110  HARTREE                         

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J. Werner, P.J. Knowles, 1987


 AQCC calculation, internal factor=   1.00000     external factor=   0.27473


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

 Number of optimized states:  1  Roots:   1
 Number of reference states:  1  Roots:   1

 Reference symmetry:                   1   Singlet 
 Number of electrons:                 14
 Maximum number of shells:             7
 Maximum number of spin couplings:   132

 Reference space:     1589 conf     2744 CSFs
 N elec internal:    12177 conf    28350 CSFs
 N-1 el internal:    15865 conf    62496 CSFs
 N-2 el internal:    13952 conf    90858 CSFs

 Number of electrons in valence space:                     14
 Maximum number of open shell orbitals in reference space:  8
 Maximum number of open shell orbitals in internal spaces: 12


 Number of closed-shell orbitals:   2 (   2   0 )
 Number of active  orbitals:        9 (   7   2 )
 Number of external orbitals:     130 (  85  45 )
 
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)

 Coulomb and exchange operators available. No transformation done.

 Number of p-space configurations:   1

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy 
   1        -100.06394110

 Number of blocks in overlap matrix:    24   Smallest eigenvalue:  0.39D-02
 Number of N-2 electron functions:     121
 Number of N-1 electron functions:   62496

 Number of internal configurations:                14532
 Number of singly external configurations:       4080720
 Number of doubly external configurations:        531540
 Total number of contracted configurations:      4626792
 Total number of uncontracted configurations:  399889092

 Diagonal Coupling coefficients finished.               Storage: 4923029 words, CPU-Time:     10.11 seconds.
 Energy denominators for pairs finished in 1 passes.    Storage:  910824 words, CPU-time:      0.02 seconds.

  ITER. STATE  ROOT     SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     1     1.00000000     0.00000000  -100.06394110     0.00000000    -0.26048093  0.96D-02  0.24D-01    20.74
    2     1     1     1.03921098    -0.28349886  -100.34743996    -0.28349886    -0.02221542  0.10D-02  0.15D-02   248.54
    3     1     1     1.05767347    -0.31273047  -100.37667157    -0.02923161    -0.01281471  0.58D-03  0.36D-02   476.63
    4     1     1     1.12758431    -0.33781066  -100.40175176    -0.02508019    -0.01045633  0.10D-02  0.81D-03   704.66
    5     1     1     1.26481126    -0.36447340  -100.42841450    -0.02666274    -0.01123956  0.11D-02  0.14D-02   932.73
    6     1     1     1.33450812    -0.38180006  -100.44574116    -0.01732666    -0.00643979  0.86D-03  0.36D-03  1160.52
    7     1     1     1.40745693    -0.39252622  -100.45646732    -0.01072616    -0.00407720  0.40D-03  0.31D-03  1388.27
    8     1     1     1.50260318    -0.39941982  -100.46336092    -0.00689360    -0.00234668  0.18D-03  0.24D-03  1616.02
    9     1     1     1.59495462    -0.40401736  -100.46795845    -0.00459754    -0.00138323  0.12D-03  0.15D-03  1843.97
   10     1     1     1.65225783    -0.40628973  -100.47023082    -0.00227237    -0.00064149  0.85D-04  0.32D-04  2070.90
   11     1     1     1.68665734    -0.40724355  -100.47118465    -0.00095383    -0.00028633  0.35D-04  0.20D-04  2298.03
   12     1     1     1.71136952    -0.40770522  -100.47164632    -0.00046167    -0.00013541  0.14D-04  0.12D-04  2525.09
   13     1     1     1.73073256    -0.40795400  -100.47189510    -0.00024878    -0.00007330  0.79D-05  0.55D-05  2752.24
   14     1     1     1.74172438    -0.40807832  -100.47201942    -0.00012432    -0.00003608  0.43D-05  0.26D-05  2979.05
   15     1     1     1.74730965    -0.40813364  -100.47207474    -0.00005532    -0.00001774  0.24D-05  0.14D-05  3205.91
   16     1     1     1.75091014    -0.40816126  -100.47210236    -0.00002762    -0.00000884  0.10D-05  0.64D-06  3432.51
   17     1     1     1.75389917    -0.40817692  -100.47211801    -0.00001565    -0.00000515  0.57D-06  0.40D-06  3659.28
   18     1     1     1.75572252    -0.40818575  -100.47212685    -0.00000884    -0.00000282  0.32D-06  0.25D-06  3886.11
   19     1     1     1.75668943    -0.40819009  -100.47213119    -0.00000434    -0.00000148  0.22D-06  0.11D-06  4112.62
   20     1     1     1.75734789    -0.40819239  -100.47213349    -0.00000230    -0.00000079  0.94D-07  0.55D-07  4339.06
   21     1     1     1.75789464    -0.40819376  -100.47213485    -0.00000136    -0.00000047  0.50D-07  0.42D-07  4565.60
   22     1     1     1.75826586    -0.40819459  -100.47213569    -0.00000083    -0.00000028  0.31D-07  0.26D-07  4792.28
   23     1     1     1.75849445    -0.40819503  -100.47213613    -0.00000044    -0.00000016  0.24D-07  0.11D-07  5019.11
   24     1     1     1.75865661    -0.40819528  -100.47213637    -0.00000024    -0.00000009  0.11D-07  0.63D-08  5245.52
   25     1     1     1.75878339    -0.40819543  -100.47213652    -0.00000015    -0.00000005  0.57D-08  0.52D-08  5471.90
   26     1     1     1.75887908    -0.40819552  -100.47213662    -0.00000009    -0.00000003  0.36D-08  0.29D-08  5698.23
   27     1     1     1.75894830    -0.40819557  -100.47213667    -0.00000005    -0.00000002  0.28D-08  0.13D-08  5924.53
   28     1     1     1.75899712    -0.40819560  -100.47213670    -0.00000003    -0.00000001  0.13D-08  0.83D-09  6150.97
   29     1     1     1.75903397    -0.40819562  -100.47213672    -0.00000002    -0.00000001  0.71D-09  0.66D-09  6377.34
   30     1     1     1.75906379    -0.40819563  -100.47213673    -0.00000001     0.00000000  0.45D-09  0.32D-09  6603.74
   31     1     1     1.75908540    -0.40819564  -100.47213673    -0.00000001     0.00000000  0.34D-09  0.16D-09  6830.07
   32     1     1     1.75910024    -0.40819564  -100.47213674     0.00000000     0.00000000  0.17D-09  0.11D-09  7056.35
   33     1     1     1.75911187    -0.40819564  -100.47213674     0.00000000     0.00000000  0.96D-10  0.82D-10  7282.61
   34     1     1     1.75912195    -0.40819564  -100.47213674     0.00000000     0.00000000  0.59D-10  0.39D-10  7508.78


 =====================================
 Analysis of CPU times by interactions
 =====================================

       I      S      P

 I   0.9%
 S   1.7%  25.9%
 P   1.6%  62.0%   5.0%

 Initialization:   0.2%
 Other:            2.6%

 Total CPU:     7508.8 seconds
 =====================================



 Reference coefficients greater than 0.0500000
 =============================================
 22222200020           0.7307837
 22222/\00/\          -0.0770592
 22222020020          -0.0651936
 22222200002          -0.0651936
 22022202020          -0.0554671
 2222/20\0/\          -0.0521547

 Coefficients of singly external configurations greater than 0.0500000
 =====================================================================

 2202220\020  10.1    -0.2140685
 22\22200020  22.1    -0.0957356
 2202220\020  14.1     0.0834289
 22\22200020  12.1    -0.0652608
 2202220\020  21.1    -0.0555066
 \2/2220\020  10.1    -0.0502021

 Coefficients of doubly external configurations greater than 0.0500000
 =====================================================================

 PAIR    I     J   ->   K     L     NP  SYM  REF     COEFFICIENTS

   9    3.1   3.1     10.1  10.1     1   1    1   -0.39521890
   9    3.1   3.1     10.1  14.1     1   1    1    0.15673476
   9    3.1   3.1     10.1  21.1     1   1    1   -0.09939880
   5    3.1   1.1     10.1  10.1     1   1    1    0.09256485
   7    3.1   2.1     10.1  10.1     1   1    1    0.06686063
   9    3.1   3.1     14.1  14.1     1   1    1   -0.06095508
  21    5.1   3.1     10.1  10.1     1   1    1    0.05422476
   9    3.1   3.1     10.1  22.1     1   1    1    0.05354888



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

 Coefficient of reference function:   C(0) = 0.75079395 (fixed)   0.75372825 (relaxed)

 Energy contributions of configuration classes

 CLASS          SQ.NORM        ECORR1        ECORR2
 +++++++++++++++++++++++++++++++++++++++++++++++++++
 Internals    0.00846893   -0.00137321   -0.00396317
 Singles      0.20020166   -0.08254068   -0.08614452
 Pairs        0.56534923   -0.32428170   -0.31808796
 Total        1.77401983   -0.40819559   -0.40819564
 +++++++++++++++++++++++++++++++++++++++++++++++++++

 ACPF density matrix scaling factor=   1.455564


 Reference energy                    -100.06394110
 Nuclear energy                        20.86860670
 Kinetic energy                       101.01400126
 One electron energy                 -177.94132451
 Two electron energy                   56.60058107
 Virial quotient                       -0.99463575
 Correlation energy                    -0.40819564
 !AQCC STATE 1.1 Energy              -100.472136741049
 !AQCC STATE 1.1 Dipole moment          0.00000000     0.00000000     0.83348780
 Dipole moment /Debye                   0.00000000     0.00000000     2.11837594


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20       57.22       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     1300     1700     1380   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP   
 
              2       6        1.88       500      610      700     1000     2100     2140   
                                          VAR    BASINP    GEOM     BASIS     RHF     MCSCF   
 
 PROGRAMS   *        TOTAL      AQCC     MULTI        HF       INT      AQCC     MULTI        HF       INT      AQCC     MULTI
 CPU TIMES  *    131066.31   7528.67      7.75      3.99      6.86   8102.68      7.80      4.02      6.87   8530.82      7.92
 REAL TIME  *    131843.24 SEC
 DISK USED  *         3.45 GB      
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)
 **********************************************************************************************************************************
 SETTING EAQCC(21)      =      -100.47213674  AU                              
                                                                                                                                                                                                                                                                
 PES Results for HBO, basis ACVTZ
 
      R1      R2   THETA        ESCF            CASSCF         AQCC
    1.5000   2.1   180.0   -100.05189801   -100.1942835   -100.5010098
    1.7000   2.1   180.0   -100.13606202   -100.2780941   -100.5836745
    1.8000   2.1   180.0   -100.16087834   -100.3027840   -100.6079889
    1.9000   2.1   180.0   -100.17757583   -100.3193811   -100.6243326
    2.0000   2.1   180.0   -100.18796236   -100.3296898   -100.6345025
    2.1000   2.1   180.0   -100.19343468   -100.3351042   -100.6398862
    2.2047   2.1   180.0   -100.19507813   -100.3367062   -100.6415666
    2.3000   2.1   180.0   -100.19374901   -100.3353548   -100.6403824
    2.4000   2.1   180.0   -100.19011133   -100.3317080   -100.6370084
    2.5000   2.1   180.0   -100.18469525   -100.3262959   -100.6319689
    2.6500   2.1   180.0   -100.17412887   -100.3157566   -100.6221787
    2.8000   2.1   180.0   -100.16155553   -100.3032317   -100.6106356
    3.0000   2.1   180.0   -100.14296160   -100.2847280   -100.5938168
    3.2000   2.1   180.0   -100.12338652   -100.2652645   -100.5764925
    3.4000   2.1   180.0   -100.10363323   -100.2456368   -100.5594960
    3.7000   2.1   180.0   -100.07473241   -100.2169379   -100.5357702
    4.0000   2.1   180.0   -100.04751535   -100.1899263   -100.5151133
    4.5000   2.1   180.0   -100.00694011   -100.1496741   -100.4889402
    5.0000   2.1   180.0    -99.97260170   -100.1156129   -100.4737090
    5.5000   2.1   180.0    -99.94404924   -100.0872838   -100.4687655
    6.0000   2.1   180.0    -99.92053531   -100.0639411   -100.4721367
                                                  

        AQCC            MULTI           HF-SCF          AQCC            MULTI           HF-SCF          AQCC            MULTI   
   -100.47213674   -100.06394110    -99.92053531   -100.46876549   -100.08728378    -99.94404924   -100.47370896   -100.11561292
 **********************************************************************************************************************************
 Variable memory released
