File: dvb_un_sp_ghost.dat

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 $DATA  
divinylbenzene                                                                  
CN       1

X           0.0      0.0000000000      0.0000000000      0.0000000000
   S       1
     1             10.0000000000  1.00000000
        
C           6.0     -1.3939882447      0.2213755683      0.0000000000
   STO     3
        
C           6.0      1.3939882447     -0.2213755683      0.0000000000
   STO     3
        
C           6.0     -0.4919705715      1.2868407086      0.0000000000
   STO     3
        
C           6.0      0.4919705715     -1.2868407086      0.0000000000
   STO     3
        
C           6.0      0.8733456137      1.0731470812      0.0000000000
   STO     3
        
C           6.0     -0.8733456137     -1.0731470812      0.0000000000
   STO     3
        
H           1.0     -0.8715846529      2.3007508400      0.0000000000
   STO     3
        
H           1.0      0.8715846529     -2.3007508400      0.0000000000
   STO     3
        
H           1.0      1.5389282156      1.9253173698      0.0000000000
   STO     3
        
H           1.0     -1.5389282156     -1.9253173698      0.0000000000
   STO     3
        
C           6.0      2.8621079750     -0.5097799325      0.0000000000
   STO     3
        
C           6.0     -2.8621079750      0.5097799325      0.0000000000
   STO     3
        
H           1.0      3.1070578958     -1.5662206184      0.0000000000
   STO     3
        
H           1.0     -3.1070578958      1.5662206184      0.0000000000
   STO     3
        
C           6.0      3.8375160019      0.3700444858      0.0000000000
   STO     3
        
C           6.0     -3.8375160019     -0.3700444858      0.0000000000
   STO     3
        
H           1.0      3.6688910549      1.4371664215      0.0000000000
   STO     3
        
H           1.0     -3.6688910549     -1.4371664215      0.0000000000
   STO     3
        
H           1.0      4.8733853301      0.0604752833      0.0000000000
   STO     3
        
H           1.0     -4.8733853301     -0.0604752833      0.0000000000
   STO     3
        
 $END      
--- OPEN SHELL ORBITALS --- GENERATED AT Mon Aug  5 14:11:20 2019
divinylbenzene                                                                  
E(UHF)=     -379.3862062384, E(NUC)=  452.1260015068,   28 ITERS
 $VEC   
 1  1-0.00000000E+00 7.01437259E-01 2.56344882E-02 9.01667912E-04-5.17612372E-05
 1  2-0.00000000E+00-7.01437223E-01-2.56344869E-02 9.01667879E-04-5.17612382E-05
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 1  7-0.00000000E+00 7.09085706E-05-7.09085741E-05-4.15418693E-05 4.15418619E-05
 1  8 2.23712178E-03 4.26870790E-03-2.87414051E-03 6.21895108E-04-0.00000000E+00
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53  3 0.00000000E+00-8.14947883E-04-4.38325045E-03-2.43785019E-01 5.17787369E-01
53  4 0.00000000E+00-8.14947912E-04-4.38325024E-03 2.43785019E-01-5.17787369E-01
53  5 0.00000000E+00 1.13711172E-03 8.06486997E-03-4.27557161E-01-5.38242605E-01
53  6 0.00000000E+00 1.13711172E-03 8.06487000E-03 4.27557160E-01 5.38242605E-01
53  7 0.00000000E+00-4.73041220E-01-4.73041220E-01 5.62987072E-01 5.62987072E-01
53  8 5.33975297E-02-3.70101275E-01-1.10595662E-01-4.49764809E-02 0.00000000E+00
53  9 5.33975297E-02-3.70101275E-01 1.10595662E-01 4.49764809E-02 0.00000000E+00
53 10 1.55455140E-01 1.55455140E-01-3.83582241E-02 2.71965513E-01-2.00355069E-01
53 11-5.44931522E-02 0.00000000E+00-3.83582241E-02 2.71965513E-01 2.00355069E-01
53 12 5.44931521E-02 0.00000000E+00-1.49050746E-01-1.49050746E-01 3.06073686E-02
53 13 3.06073686E-02
54  1 0.00000000E+00-7.25080471E-02 5.24784896E-01-1.83248882E-02 2.42396339E-01
54  2 0.00000000E+00 7.25080471E-02-5.24784896E-01-1.83248882E-02 2.42396339E-01
54  3 0.00000000E+00-3.17274019E-02 2.31143819E-01 7.35364604E-01 2.63031397E-01
54  4 0.00000000E+00 3.17274019E-02-2.31143819E-01 7.35364604E-01 2.63031397E-01
54  5 0.00000000E+00 7.85893784E-02-5.73363232E-01 4.08941333E-01-3.90559687E-01
54  6 0.00000000E+00-7.85893784E-02 5.73363232E-01 4.08941333E-01-3.90559687E-01
54  7 0.00000000E+00-9.82645811E-02 9.82645810E-02 2.79094586E-01-2.79094586E-01
54  8-5.75439790E-02 4.02876025E-01-3.22588786E-02-5.28117575E-02 0.00000000E+00
54  9 5.75439790E-02-4.02876025E-01-3.22588786E-02-5.28117575E-02 0.00000000E+00
54 10-2.13239698E-01 2.13239698E-01 4.03548718E-04 1.89008914E-03 1.31672065E-01
54 11 1.67046023E-01 0.00000000E+00-4.03548715E-04-1.89008912E-03 1.31672065E-01
54 12 1.67046023E-01 0.00000000E+00-1.51760408E-01 1.51760408E-01-5.59092285E-02
54 13 5.59092285E-02
55  1-0.00000000E+00 7.56871590E-02-5.41480294E-01 1.23318817E-02 2.46437704E-01
55  2-0.00000000E+00-7.56871590E-02 5.41480294E-01 1.23318817E-02 2.46437704E-01
55  3-0.00000000E+00-1.73550346E-03-1.50411084E-03 2.50550014E-02-2.21776365E-01
55  4-0.00000000E+00 1.73550346E-03 1.50411083E-03 2.50550014E-02-2.21776365E-01
55  5-0.00000000E+00 4.47364266E-02-3.19273315E-01-1.06640078E-01 3.26977927E-01
55  6-0.00000000E+00-4.47364266E-02 3.19273315E-01-1.06640078E-01 3.26977926E-01
55  7-0.00000000E+00 1.22346625E-01-1.22346625E-01 1.33314967E-02-1.33314967E-02
55  8-3.17643617E-02 2.46906534E-01 4.53463912E-01-3.74575179E-01-0.00000000E+00
55  9 3.17643617E-02-2.46906534E-01 4.53463912E-01-3.74575179E-01-0.00000000E+00
55 10-4.23244861E-01 4.23244861E-01 1.65062730E-02-1.23394439E-01-2.75312001E-01
55 11 5.35143178E-01-0.00000000E+00-1.65062730E-02 1.23394439E-01-2.75312001E-01
55 12 5.35143178E-01-0.00000000E+00-3.87829288E-01 3.87829288E-01 3.77012047E-01
55 13-3.77012047E-01
56  1 4.38315723E-05 1.48448761E-02-9.06706993E-02 3.32606118E-01-1.53233274E-01
56  2 0.00000000E+00 1.48448761E-02-9.06706992E-02-3.32606118E-01 1.53233274E-01
56  3 0.00000000E+00 2.33854807E-02-1.76170474E-01-3.88697645E-01 1.95076276E-01
56  4 0.00000000E+00 2.33854807E-02-1.76170474E-01 3.88697645E-01-1.95076276E-01
56  5 0.00000000E+00-2.78566673E-02 2.02466197E-01-3.02321095E-01 1.97196084E-01
56  6 0.00000000E+00-2.78566673E-02 2.02466197E-01 3.02321095E-01-1.97196084E-01
56  7 0.00000000E+00-1.76535941E-01-1.76535941E-01-6.77782500E-02-6.77782500E-02
56  8-4.40715737E-02 3.21148720E-01-1.38053177E-01 5.81340782E-01 0.00000000E+00
56  9-4.40715737E-02 3.21148720E-01 1.38053177E-01-5.81340782E-01 0.00000000E+00
56 10 3.23461571E-01 3.23461571E-01 3.23311606E-02-2.54441198E-01 5.82612302E-01
56 11-1.41059377E-01 0.00000000E+00 3.23311606E-02-2.54441198E-01-5.82612302E-01
56 12 1.41059377E-01 0.00000000E+00 2.86579288E-01 2.86579288E-01-3.63427822E-01
56 13-3.63427822E-01
57  1-1.85087303E-04-1.66917160E-02 1.12275694E-01-3.58013799E-01-2.04894288E-01
57  2-0.00000000E+00-1.66917160E-02 1.12275694E-01 3.58013799E-01 2.04894288E-01
57  3-0.00000000E+00 1.51839074E-02-1.17229554E-01-3.98573618E-01-1.52428543E-01
57  4-0.00000000E+00 1.51839075E-02-1.17229554E-01 3.98573618E-01 1.52428542E-01
57  5-0.00000000E+00-1.14293591E-02 9.19272268E-02-4.38768243E-01 5.06624585E-02
57  6-0.00000000E+00-1.14293591E-02 9.19272267E-02 4.38768243E-01-5.06624584E-02
57  7-0.00000000E+00 6.13175586E-02 6.13175586E-02 1.57524382E-01 1.57524382E-01
57  8-4.81919543E-02 3.95629143E-01 6.71532201E-01 5.65187511E-02-0.00000000E+00
57  9-4.81919543E-02 3.95629143E-01-6.71532201E-01-5.65187509E-02-0.00000000E+00
57 10-2.06484846E-01-2.06484846E-01 4.67478147E-02-3.79259553E-01 1.71158342E-01
57 11 6.04447089E-01-0.00000000E+00 4.67478146E-02-3.79259553E-01-1.71158342E-01
57 12-6.04447088E-01-0.00000000E+00-2.85346014E-01-2.85346014E-01 1.46030746E-01
57 13 1.46030746E-01
58  1-0.00000000E+00 2.39898994E-02-1.78975991E-01-1.90942320E-01-3.87723538E-01
58  2-0.00000000E+00-2.39898994E-02 1.78975991E-01-1.90942320E-01-3.87723538E-01
58  3-0.00000000E+00-4.68404685E-02 3.57920495E-01-7.81278270E-02-2.39444571E-01
58  4-0.00000000E+00 4.68404685E-02-3.57920495E-01-7.81278274E-02-2.39444571E-01
58  5-0.00000000E+00-8.96648041E-03 7.50238461E-02 2.38531096E-01 1.12440227E-02
58  6-0.00000000E+00 8.96648042E-03-7.50238462E-02 2.38531095E-01 1.12440229E-02
58  7-0.00000000E+00 9.33006921E-03-9.33006922E-03-1.15123598E-01 1.15123598E-01
58  8-7.04832367E-02 5.60467198E-01 4.71334972E-01 6.14882732E-01-0.00000000E+00
58  9 7.04832367E-02-5.60467198E-01 4.71334972E-01 6.14882732E-01-0.00000000E+00
58 10 1.50794117E-01-1.50794117E-01 7.00490813E-02-5.72111207E-01 5.73500392E-01
58 11 4.23772591E-01-0.00000000E+00-7.00490813E-02 5.72111208E-01 5.73500392E-01
58 12 4.23772591E-01-0.00000000E+00-2.24784079E-02 2.24784079E-02-1.05466459E-01
58 13 1.05466459E-01
59  1-9.35509275E-05-5.16775233E-03 3.26325015E-02 1.75546358E-02 6.94147988E-01
59  2 0.00000000E+00-5.16775236E-03 3.26325017E-02-1.75546361E-02-6.94147987E-01
59  3 0.00000000E+00 7.28134333E-03-5.21633946E-02 5.26076253E-01 2.23231456E-01
59  4 0.00000000E+00 7.28134335E-03-5.21633947E-02-5.26076253E-01-2.23231456E-01
59  5 0.00000000E+00-7.35249687E-03 5.38334205E-02 4.10219824E-01-4.37819665E-01
59  6 0.00000000E+00-7.35249691E-03 5.38334207E-02-4.10219824E-01 4.37819666E-01
59  7 0.00000000E+00 2.59150966E-03 2.59150950E-03 4.88076534E-02 4.88076536E-02
59  8-3.28019724E-02 2.77125820E-01 3.76124045E-01 4.48323510E-01 0.00000000E+00
59  9-3.28019724E-02 2.77125820E-01-3.76124045E-01-4.48323510E-01 0.00000000E+00
59 10 1.46620560E-01 1.46620560E-01 4.39574404E-02-3.72856706E-01 3.54243500E-01
59 11 3.07074428E-01 0.00000000E+00 4.39574404E-02-3.72856706E-01-3.54243500E-01
59 12-3.07074428E-01 0.00000000E+00-5.33476615E-02-5.33476616E-02-4.89334255E-02
59 13-4.89334255E-02
60  1 0.00000000E+00-4.17465850E-02 3.32821176E-01 6.64443333E-01-1.99899498E-01
60  2 0.00000000E+00 4.17465850E-02-3.32821176E-01 6.64443333E-01-1.99899498E-01
60  3 0.00000000E+00 4.77041286E-02-3.65600841E-01-2.57442343E-01 5.51763952E-01
60  4 0.00000000E+00-4.77041286E-02 3.65600841E-01-2.57442344E-01 5.51763952E-01
60  5 0.00000000E+00-5.70302435E-02 4.45185172E-01-3.68612277E-01-5.03956851E-01
60  6 0.00000000E+00 5.70302435E-02-4.45185172E-01-3.68612277E-01-5.03956851E-01
60  7 0.00000000E+00-2.72233951E-01 2.72233951E-01 2.68151362E-01-2.68151362E-01
60  8 6.06459840E-03-2.04483583E-02 4.24230047E-01 1.30601947E-02 0.00000000E+00
60  9-6.06459842E-03 2.04483585E-02 4.24230047E-01 1.30601944E-02 0.00000000E+00
60 10-5.31042041E-02 5.31042042E-02 1.51202743E-02-1.37139909E-01 3.48900079E-02
60 11 2.76777864E-01 0.00000000E+00-1.51202743E-02 1.37139909E-01 3.48900077E-02
60 12 2.76777864E-01 0.00000000E+00-1.56660158E-01 1.56660158E-01 7.44585930E-02
60 13-7.44585930E-02
61  1 1.00376910E+00 2.65023474E-03 2.71422430E-03-2.30516601E-02 4.15029861E-03
61  2-0.00000000E+00 2.65023475E-03 2.71422430E-03 2.30516601E-02-4.15029861E-03
61  3-0.00000000E+00 3.77207229E-03-3.28385967E-03-1.02179869E-02 2.98214138E-02
61  4-0.00000000E+00 3.77207229E-03-3.28385967E-03 1.02179869E-02-2.98214138E-02
61  5-0.00000000E+00 3.55714872E-03-1.87856501E-03 1.77421239E-02 2.41080424E-02
61  6-0.00000000E+00 3.55714872E-03-1.87856501E-03-1.77421239E-02-2.41080424E-02
61  7-0.00000000E+00-1.32815739E-02-1.32815739E-02-1.29966757E-02-1.29966757E-02
61  8 9.30290975E-04-8.59397980E-03 7.08131551E-03-1.36041285E-03-0.00000000E+00
61  9 9.30290978E-04-8.59397980E-03-7.08131551E-03 1.36041285E-03-0.00000000E+00
61 10 4.61689158E-04 4.61689157E-04 1.67919511E-05-1.62950951E-04-3.94242304E-04
61 11 4.23865611E-04-0.00000000E+00 1.67919531E-05-1.62950951E-04 3.94242305E-04
61 12-4.23865611E-04-0.00000000E+00 2.72595127E-04 2.72595126E-04 8.87925253E-05
61 13 8.87925255E-05
 $END   
 POPULATION ANALYSIS
X            0.00003  -0.00003   0.00206  -0.00206
C            5.95917   0.04083   5.93615   0.06385
C            5.95917   0.04083   5.93615   0.06385
C            6.02862  -0.02862   5.98962   0.01038
C            6.02862  -0.02862   5.98962   0.01038
C            6.01867  -0.01867   5.97569   0.02431
C            6.01867  -0.01867   5.97569   0.02431
H            0.84978   0.15022   0.89492   0.10508
H            0.84978   0.15022   0.89492   0.10508
H            0.87555   0.12445   0.92176   0.07824
H            0.87555   0.12445   0.92176   0.07824
C            6.03344  -0.03344   5.98967   0.01033
C            6.03344  -0.03344   5.98967   0.01033
H            0.87317   0.12683   0.91681   0.08319
H            0.87317   0.12683   0.91681   0.08319
C            6.08744  -0.08744   6.02115  -0.02115
C            6.08744  -0.08744   6.02115  -0.02115
H            0.89909   0.10091   0.93637   0.06363
H            0.89909   0.10091   0.93637   0.06363
H            0.87506   0.12494   0.91683   0.08317
H            0.87506   0.12494   0.91683   0.08317
 MOMENTS AT POINT    1 X,Y,Z=  0.000000  0.000000  0.000000
 DIPOLE       0.000000  0.000000  0.000000