psi4-data 1:0.3-5 / usr / share / psi / efpfrag / ch4.efp

          RUNTYP=MAKEFP EFFECTIVE FRAGMENT POTENTIAL DATA FOLLOWS...
          FRAGNAMEEFP GENERATED AT Wed Jul 18 11:27:40 2012
 $CH4
EFP DATA FOR FRAGNAME SCFTYP=RHF     ... GENERATED WITH BASIS SET=XXX
 COORDINATES (BOHR)
A01C      -0.0000136473  -0.0000033608   0.0000443368  12.0000000  6.0
A02H       1.0567292625  -1.5934702654   0.7258596566   1.0078250  1.0
A03H      -1.9632133208  -0.1785912097   0.5446137643   1.0078250  1.0
A04H       0.1406261938   0.0387144784  -2.0399434954   1.0078250  1.0
A05H       0.7660203611   1.7333870137   0.7689421636   1.0078250  1.0
BO21       0.5283578076  -0.7967368131   0.3629519967   0.0000000  0.0
BO31      -0.9816134841  -0.0892972853   0.2723290506   0.0000000  0.0
BO41       0.0703062732   0.0193555588  -1.0199495793   0.0000000  0.0
BO51       0.3830033569   0.8666918264   0.3844932502   0.0000000  0.0
 STOP
 MONOPOLES 
A01C      -5.0968049963   6.00000
A02H      -0.6167363253   1.00000
A03H      -0.6167281083   1.00000
A04H      -0.6167694469   1.00000
A05H      -0.6167377601   1.00000
BO21      -0.6090669761   0.00000
BO31      -0.6276031248   0.00000
BO41      -0.5904880707   0.00000
BO51      -0.6090651915   0.00000
 STOP
 DIPOLES 
A01C        0.0000019027    0.0000005940   -0.0000063402
A02H        0.0253742431   -0.0382590188    0.0174216137
A03H       -0.0471366613   -0.0042876377    0.0130702987
A04H        0.0033779859    0.0009298885   -0.0489794223
A05H        0.0183941378    0.0416191792    0.0184559555
BO21       -0.2127065090    0.3103371822   -0.1337546375
BO31        0.3770532621    0.0343022543   -0.1046336806
BO41       -0.0278760002   -0.0076749124    0.4045410131
BO51       -0.1559702973   -0.3389803267   -0.1421645196
 STOP
 QUADRUPOLES 
A01C       -3.2243956804   -3.2244113160   -3.2244713381    0.0000002100 >
           -0.0000000420    0.0000000503
A02H       -0.3878113954   -0.3888937881   -0.3873622656    0.0012817182 >
           -0.0005834651    0.0008796732
A03H       -0.3898830271   -0.3869736330   -0.3871751985   -0.0002668423 >
            0.0008131819    0.0000739633
A04H       -0.3870241754   -0.3870103655   -0.3901745598   -0.0000041452 >
            0.0002183589    0.0000601052
A05H       -0.3874099211   -0.3892500371   -0.3874131351   -0.0010107377 >
           -0.0004480742   -0.0010137450
BO21       -0.4707851064   -0.5100048893   -0.4689398899    0.0399561887 >
           -0.0191757908    0.0270655551
BO31       -0.5715739797   -0.4877888571   -0.4935960676   -0.0076854815 >
            0.0234359055    0.0021319211
BO41       -0.4145240436   -0.4140695058   -0.5177144058   -0.0001356863 >
            0.0071476377    0.0019677340
BO51       -0.4583782207   -0.5208992586   -0.4704464816   -0.0305470281 >
           -0.0150055643   -0.0312490217
 STOP
 OCTUPOLES  
A01C        0.2473437838   -0.0482048378    0.3122773689    0.0604300220 >
           -0.1384098677   -0.2051730618   -0.1737345071   -0.0422119664 >
           -0.0122345476    0.0008920378
A02H        0.0328842932   -0.0496369678    0.0225814746   -0.0165529961 >
            0.0075106400    0.0110278586    0.0075623327    0.0109420540 >
           -0.0165151816   -0.0000707054
A03H       -0.0612324922   -0.0055463444    0.0169511158   -0.0018709403 >
            0.0057128623   -0.0203345389    0.0055839273   -0.0203270216 >
           -0.0018508613    0.0000112811
A04H        0.0044195796    0.0011896120   -0.0636566380    0.0004142874 >
           -0.0211132173    0.0014065771   -0.0211192553    0.0014782588 >
            0.0004067740   -0.0000004385
A05H        0.0238307567    0.0540206161    0.0239209959    0.0179828409 >
            0.0079348988    0.0080020080    0.0080345594    0.0079323242 >
            0.0179664204    0.0000594479
BO21       -0.7104874636    1.0319559242   -0.4180806363    0.3466816301 >
           -0.1450235633   -0.2517773416   -0.1542265963   -0.2369386218 >
            0.3400330604    0.0091219280
BO31        1.2652047039    0.1092943304   -0.3312184317    0.0423773160 >
           -0.1284023066    0.4001721112   -0.1154771552    0.4066823656 >
            0.0368384555   -0.0012305184
BO41       -0.0953071448   -0.0240515591    1.3791312013   -0.0094598559 >
            0.4414965225   -0.0263618931    0.4418557981   -0.0341965413 >
           -0.0094039014    0.0000738691
BO51       -0.5217070386   -1.1348454449   -0.4457923607   -0.3735717692 >
           -0.1514503886   -0.1878645126   -0.1667206438   -0.1750557585 >
           -0.3731638233   -0.0073373668
 STOP
 POLARIZABLE POINTS
CT1   0.7163470858  -1.0802348878   0.4921339347
    3.6098957136    4.9667210968    3.0475553924   -1.6058646676 >
    0.7313278092   -1.1031389160   -1.6056707814    0.7315407277 >
   -1.1031877943
CT2  -1.3308878774  -0.1210727524   0.3692612869
    6.2200727852    2.5756327260    2.8278985737    0.3342271773 >
   -1.0197255309   -0.0925963899    0.3339260134   -1.0196724227 >
   -0.0927651466
CT3   0.5192739962   1.1750783964   0.5213408982
    3.1045409129    5.4099878959    3.1089895024    1.2660119559 >
    0.5614668948    1.2709043803    1.2660205782    0.5617846049 >
    1.2712680458
CT4   0.0953159952   0.0262412521  -1.3828958346
    2.5640679203    2.5467792947    6.5144263251    0.0051223666 >
   -0.2736487400   -0.0750694752    0.0052786061   -0.2735806939 >
   -0.0753277917
 STOP
 DYNAMIC POLARIZABLE POINTS
CT  1   0.7163470858  -1.0802348878   0.4921339347 -- FOR W= 0.002792I A.U.
    3.6098145929    4.9662586078    3.0475652510   -1.6055552966 >
    0.7314342158   -1.1030018280   -1.6055925971    0.7315178971 >
   -1.1031023876
CT  2  -1.3308878774  -0.1210727524   0.3692612869
    6.2199423375    2.5754744235    2.8279124117    0.3343055160 >
   -1.0195645795   -0.0927522882    0.3343116519   -1.0196819038 >
   -0.0927612605
CT  3   0.5192739962   1.1750783964   0.5213408982
    3.1045798047    5.4101112054    3.1089912271    1.2660526516 >
    0.5616829820    1.2710660527    1.2660837310    0.5617484908 >
    1.2711830959
CT  4   0.0953159952   0.0262412521  -1.3828958346
    2.5640318578    2.5465919419    6.5142291526    0.0051909954 >
   -0.2735515165   -0.0753122968    0.0051910806   -0.2735833818 >
   -0.0753198079
CT  1   0.7163470858  -1.0802348878   0.4921339347 -- FOR W= 0.015107I A.U.
    3.6075100704    4.9624541283    3.0458822900   -1.6037799644 >
    0.7306254570   -1.1017821911   -1.6038171688    0.7307089222 >
   -1.1018824908
CT  2  -1.3308878774  -0.1210727524   0.3692612869
    6.2147517288    2.5743136056    2.8264723617    0.3339358653 >
   -1.0184372475   -0.0926497301    0.3339419848   -1.0185542701 >
   -0.0926586796
CT  3   0.5192739962   1.1750783964   0.5213408982
    3.1028339441    5.4058159206    3.1072403363    1.2646527231 >
    0.5610619204    1.2696605780    1.2646837221    0.5611272601 >
    1.2697773193
CT  4   0.0953159952   0.0262412521  -1.3828958346
    2.5628836957    2.5454630457    6.5087123266    0.0051852556 >
   -0.2732490307   -0.0752290159    0.0051853407   -0.2732808134 >
   -0.0752365082
CT  1   0.7163470858  -1.0802348878   0.4921339347 -- FOR W= 0.039002I A.U.
    3.5940698663    4.9402833819    3.0360599093   -1.5934465930 >
    0.7259180532   -1.0946832590   -1.5934832378    0.7260002670 >
   -1.0947820560
CT  2  -1.3308878774  -0.1210727524   0.3692612869
    6.1845129689    2.5675303673    2.8180638478    0.3317843026 >
   -1.0118755766   -0.0920527878    0.3317903266   -1.0119908480 >
   -0.0920616045
CT  3   0.5192739962   1.1750783964   0.5213408982
    3.0926454438    5.3807884268    3.0970225706    1.2565043932 >
    0.5574470101    1.2614799715    1.2565349301    0.5575113747 >
    1.2615949695
CT  4   0.0953159952   0.0262412521  -1.3828958346
    2.5561741210    2.5388656087    6.4765748456    0.0051518477 >
   -0.2714884004   -0.0747442762    0.0051519312   -0.2715197080 >
   -0.0747516608
CT  1   0.7163470858  -1.0802348878   0.4921339347 -- FOR W= 0.077996I A.U.
    3.5476752499    4.8639792807    3.0020595328   -1.5580459761 >
    0.7097911757   -1.0703633850   -1.5580807493    0.7098692023 >
   -1.0704571541
CT  2  -1.3308878774  -0.1210727524   0.3692612869
    6.0805689706    2.5439415481    2.7889071424    0.3244133648 >
   -0.9893962536   -0.0900077530    0.3244190693   -0.9895056638 >
   -0.0900161251
CT  3   0.5192739962   1.1750783964   0.5213408982
    3.0573906882    5.2946975377    3.0616676709    1.2285894068 >
    0.5450628555    1.2334544424    1.2286183969    0.5451239561 >
    1.2335636067
CT  4   0.0953159952   0.0262412521  -1.3828958346
    2.5328376565    2.5159133213    6.3661266180    0.0050373967 >
   -0.2654567354   -0.0730836309    0.0050374749   -0.2654864526 >
   -0.0730906541
CT  1   0.7163470858  -1.0802348878   0.4921339347 -- FOR W= 0.138651I A.U.
    3.4223140015    4.6595661330    2.9094577396   -1.4644801732 >
    0.6671669210   -1.0060847904   -1.4645103259    0.6672346069 >
   -1.0061661404
CT  2  -1.3308878774  -0.1210727524   0.3692612869
    5.8031015450    2.4788573538    2.7091072338    0.3049315673 >
   -0.9299821326   -0.0846026256    0.3049364863   -0.9300770656 >
   -0.0846098985
CT  3   0.5192739962   1.1750783964   0.5213408982
    2.9614727063    5.0644174322    2.9654858520    1.1548085219 >
    0.5123308217    1.1593816133    1.1548336895    0.5123838568 >
    1.1594763628
CT  4   0.0953159952   0.0262412521  -1.3828958346
    2.4684204109    2.4525115451    6.0714719026    0.0047348940 >
   -0.2495146806   -0.0686944626    0.0047349596   -0.2495404688 >
   -0.0687005894
CT  1   0.7163470858  -1.0802348878   0.4921339347 -- FOR W= 0.233223I A.U.
    3.1358201774    4.2020523983    2.6938401165   -1.2620581428 >
    0.5749526521   -0.8670240201   -1.2620798228    0.5750013632 >
   -0.8670825781
CT  2  -1.3308878774  -0.1210727524   0.3692612869
    5.1875383962    2.3227683485    2.5211844975    0.2627842696 >
   -0.8014442734   -0.0729091174    0.2627877605   -0.8015126291 >
   -0.0729143685
CT  3   0.5192739962   1.1750783964   0.5213408982
    2.7386769684    4.5509429698    2.7421233858    0.9951894676 >
    0.4415175673    0.9991318890    0.9952076128    0.4415557860 >
    0.9992001606
CT  4   0.0953159952   0.0262412521  -1.3828958346
    2.3137741063    2.3000624829    5.4187434515    0.0040804444 >
   -0.2150252391   -0.0591989082    0.0040804882   -0.2150438137 >
   -0.0592033710
CT  1   0.7163470858  -1.0802348878   0.4921339347 -- FOR W= 0.385897I A.U.
    2.5896035106    3.3663215503    2.2676209902   -0.9193766177 >
    0.4188416853   -0.6316084167   -0.9193881421    0.4188676171 >
   -0.6316396018
CT  2  -1.3308878774  -0.1210727524   0.3692612869
    4.0842372661    1.9973157048    2.1418477623    0.1914326905 >
   -0.5838400681   -0.0531131212    0.1914345054   -0.5838764853 >
   -0.0531159314
CT  3   0.5192739962   1.1750783964   0.5213408982
    2.3002950894    3.6204769414    2.3027936172    0.7249692115 >
    0.3216366421    0.7278455460    0.7249788999    0.3216570289 >
    0.7278819547
CT  4   0.0953159952   0.0262412521  -1.3828958346
    1.9907632108    1.9807725080    4.2525779145    0.0029724977 >
   -0.1566378664   -0.0431240434    0.0029725186   -0.1566477680 >
   -0.0431264570
CT  1   0.7163470858  -1.0802348878   0.4921339347 -- FOR W= 0.649114I A.U.
    1.7762411142    2.2062759827    1.5979689486   -0.5090186621 >
    0.2318977047   -0.3496993261   -0.5090235032    0.2319085909 >
   -0.3497124155
CT  2  -1.3308878774  -0.1210727524   0.3692612869
    2.6037659515    1.4483173597    1.5283342300    0.1059891535 >
   -0.3232553504   -0.0294072502    0.1059899213   -0.3232706302 >
   -0.0294084275
CT  3   0.5192739962   1.1750783964   0.5213408982
    1.6160636958    2.3469888769    1.6174424312    0.4013830791 >
    0.1780784435    0.4029817058    0.4013871425    0.1780869907 >
    0.4029969687
CT  4   0.0953159952   0.0262412521  -1.3828958346
    1.4446878717    1.4391550019    2.6969098589    0.0016457182 >
   -0.0867206742   -0.0238750984    0.0016457281   -0.0867248278 >
   -0.0238760947
CT  1   0.7163470858  -1.0802348878   0.4921339347 -- FOR W= 1.153904I A.U.
    0.9107020267    1.0737657568    0.8431045662   -0.1930111267 >
    0.0879333303   -0.1326034642   -0.1930133194    0.0879382334 >
   -0.1326093514
CT  2  -1.3308878774  -0.1210727524   0.3692612869
    1.2244916592    0.7863593968    0.8166999279    0.0401899335 >
   -0.1225773723   -0.0111512152    0.0401903100   -0.1225842355 >
   -0.0111517351
CT  3   0.5192739962   1.1750783964   0.5213408982
    0.8499654795    1.1271209461    0.8504887295    0.1521971284 >
    0.0675254097    0.1528073404    0.1521989383    0.0675292299 >
    0.1528141684
CT  4   0.0953159952   0.0262412521  -1.3828958346
    0.7849813801    0.7828828525    1.2597913308    0.0006240064 >
   -0.0328813594   -0.0090526292    0.0006240126   -0.0328832196 >
   -0.0090530501
CT  1   0.7163470858  -1.0802348878   0.4921339347 -- FOR W= 2.307592I A.U.
    0.3074100623    0.3458382386    0.2914809849   -0.0454844240 >
    0.0207227326   -0.0312503543   -0.0454852712    0.0207246202 >
   -0.0312526186
CT  2  -1.3308878774  -0.1210727524   0.3692612869
    0.3813586416    0.2781081311    0.2852582977    0.0094712315 >
   -0.0288877098   -0.0026280363    0.0094713847   -0.0288903485 >
   -0.0026282339
CT  3   0.5192739962   1.1750783964   0.5213408982
    0.2930970716    0.3584116085    0.2932212175    0.0358661714 >
    0.0159132541    0.0360116222    0.0358668628    0.0159147186 >
    0.0360142421
CT  4   0.0953159952   0.0262412521  -1.3828958346
    0.2777824263    0.2772877444    0.3896757168    0.0001470437 >
   -0.0077482816   -0.0021332220    0.0001470464   -0.0077489951 >
   -0.0021333800
CT  1   0.7163470858  -1.0802348878   0.4921339347 -- FOR W= 5.957643I A.U.
    0.0536447349    0.0585774111    0.0516003250   -0.0058381852 >
    0.0026599952   -0.0040114181   -0.0058383521    0.0026603668 >
   -0.0040118639
CT  2  -1.3308878774  -0.1210727524   0.3692612869
    0.0631367153    0.0498837534    0.0508015836    0.0012157116 >
   -0.0037081442   -0.0003373521    0.0012157421   -0.0037086636 >
   -0.0003373908
CT  3   0.5192739962   1.1750783964   0.5213408982
    0.0518075791    0.0601912523    0.0518237095    0.0046036044 >
    0.0020426347    0.0046225733    0.0046037403    0.0020429229 >
    0.0046230890
CT  4   0.0953159952   0.0262412521  -1.3828958346
    0.0498416233    0.0497781083    0.0642044175    0.0000188728 >
   -0.0009944864   -0.0002738026    0.0000188733   -0.0009946268 >
   -0.0002738337
CT  1   0.7163470858  -1.0802348878   0.4921339347 -- FOR W=32.239080I A.U.
    0.0019242504    0.0020839613    0.0018580596   -0.0001890260 >
    0.0000861261   -0.0001298842   -0.0001890322    0.0000861397 >
   -0.0001299005
CT  2  -1.3308878774  -0.1210727524   0.3692612869
    0.0022315815    0.0018024810    0.0018321985    0.0000393621 >
   -0.0001200646   -0.0000109231    0.0000393632   -0.0001200837 >
   -0.0000109245
CT  3   0.5192739962   1.1750783964   0.5213408982
    0.0018647678    0.0021362130    0.0018652924    0.0001490530 >
    0.0000661369    0.0001496722    0.0001490580    0.0000661474 >
    0.0001496911
CT  4   0.0953159952   0.0262412521  -1.3828958346
    0.0018011091    0.0017990522    0.0022661519    0.0000006110 >
   -0.0000321984   -0.0000088650    0.0000006111   -0.0000322035 >
   -0.0000088661
 STOP
 PROJECTION BASIS SET
A01C        -0.0000136473  -0.0000033608   0.0000443368    4.0
   S          6
     1      4563.2400000000     0.77820176
     2       682.0240000000     1.44869481
     3       154.9730000000     2.38308933
     4        44.4553000000     3.20008901
     5        13.0290000000     3.01300444
     6         1.8277300000     0.24759863
   L          3
     7        20.9642000000     0.80062852     2.57359222
     8         4.8033100000     2.12741989     2.40824822
     9         1.4593300000    -0.00286791     1.86528133
   L          1
    10         0.4834560000     0.41321665     0.57462733
   L          1
    11         0.1455850000     0.16797613     0.12818461
   L          1
    12         0.0438000000     0.06823633     0.02856161
   D          1
    13         2.5040000000     8.20388425
   D          1
    14         0.6260000000     0.72512777
   D          1
    15         0.1565000000     0.06409285
   F          1
    16         0.8000000000     0.89105994
  
A02H         1.0567292625  -1.5934702654   0.7258596566    1.0
   S          3
    17        33.8650000000     0.25506932
    18         5.0947900000     0.46010866
    19         1.1587900000     0.67832145
   S          1
    20         0.3258400000     0.30737135
   S          1
    21         0.1027410000     0.12933556
   S          1
    22         0.0360000000     0.05890294
   P          1
    23         1.5000000000     2.36621477
   P          1
    24         0.3750000000     0.41829163
  
A03H        -1.9632133208  -0.1785912097   0.5446137643    1.0
   S          3
    25        33.8650000000     0.25506932
    26         5.0947900000     0.46010866
    27         1.1587900000     0.67832145
   S          1
    28         0.3258400000     0.30737135
   S          1
    29         0.1027410000     0.12933556
   S          1
    30         0.0360000000     0.05890294
   P          1
    31         1.5000000000     2.36621477
   P          1
    32         0.3750000000     0.41829163
  
A04H         0.1406261938   0.0387144784  -2.0399434954    1.0
   S          3
    33        33.8650000000     0.25506932
    34         5.0947900000     0.46010866
    35         1.1587900000     0.67832145
   S          1
    36         0.3258400000     0.30737135
   S          1
    37         0.1027410000     0.12933556
   S          1
    38         0.0360000000     0.05890294
   P          1
    39         1.5000000000     2.36621477
   P          1
    40         0.3750000000     0.41829163
  
A05H         0.7660203611   1.7333870137   0.7689421636    1.0
   S          3
    41        33.8650000000     0.25506932
    42         5.0947900000     0.46010866
    43         1.1587900000     0.67832145
   S          1
    44         0.3258400000     0.30737135
   S          1
    45         0.1027410000     0.12933556
   S          1
    46         0.0360000000     0.05890294
   P          1
    47         1.5000000000     2.36621477
   P          1
    48         0.3750000000     0.41829163
  
 STOP
 MULTIPLICITY    1
 STOP
 PROJECTION WAVEFUNCTION    4  85
 1  1 5.08703288E-02 9.00490559E-02-8.65834032E-02 1.30568662E-01-5.94896120E-02
 1  2-2.22622077E-01-1.28110647E-01 1.93192213E-01-8.80221848E-02-1.60807449E-01
 1  3-9.52486305E-02 1.43640744E-01-6.54540841E-02-8.75464209E-03-1.32258591E-03
 1  4 1.99562165E-03-9.11289925E-04 5.08322617E-03 2.30371325E-03 6.23552869E-03
 1  5 3.79928620E-03-1.73060838E-03 2.60961227E-03 1.19331519E-02-1.20129442E-03
 1  6 1.73808748E-02 1.79545178E-02-8.17786311E-03 1.23313082E-02 1.85318047E-02
 1  7 9.05893326E-03 2.24588857E-02 1.29486118E-02-5.89789923E-03 8.89342005E-03
 1  8-4.09662006E-04 4.06067791E-03 8.69626124E-04 2.81681463E-03-2.20556263E-03
 1  9-4.51249743E-03-3.37270448E-03-1.35740127E-03 1.41628260E-03 1.20273968E-03
 1 10-1.92974394E-01-2.73374878E-01-8.84942049E-02-1.54578053E-02 6.61622687E-03
 1 11-9.97625981E-03 4.54346527E-03 7.27953939E-03-1.09761399E-02 4.99831075E-03
 1 12 9.00804746E-03 2.52719039E-02 1.16477956E-02 7.40795896E-03-1.34028413E-03
 1 13 3.43937905E-03-1.77639172E-03-3.09693376E-03 6.90920878E-03-3.47906985E-03
 1 14 9.00599863E-03 2.52741087E-02 1.16577141E-02 7.40713941E-03-2.29067604E-03
 1 15 3.34124854E-03-6.09954701E-04-4.59722147E-03 6.75415342E-03-1.63521161E-03
 1 16 9.00756100E-03 2.52724331E-02 1.16501437E-02 7.40777491E-03-2.57318077E-03
 1 17 2.57584052E-03-1.87763477E-03-5.04325433E-03 5.54558021E-03-3.63909799E-03
 2  1-5.08717325E-02-9.00515487E-02-1.60863460E-01-1.46342852E-02 4.46371550E-02
 2  2 2.22628148E-01-2.38017131E-01-2.16532174E-02 6.60461867E-02 1.60819374E-01
 2  3-1.76964905E-01-1.60995489E-02 4.91131806E-02 8.75443046E-03-2.45822119E-03
 2  4-2.23738046E-04 6.84055472E-04 2.65845858E-04-7.20298371E-03-6.68557312E-03
 2  5 7.91085978E-04-2.41234757E-03-2.19447223E-04 1.33439979E-02-2.19506051E-02
 2  6-1.95070281E-02 3.73826546E-03-1.13986517E-02-1.03689899E-03-3.04551345E-04
 2  7-2.57575409E-02-2.39939784E-02 2.69592927E-03-8.22052721E-03-7.47800612E-04
 2  8-8.53238927E-03 9.25962080E-05-1.21474794E-03-1.17561847E-03 3.20369960E-03
 2  9 6.57579029E-04 1.73605741E-03-1.13652950E-03-3.36243116E-05 1.77979087E-04
 2 10-9.00898397E-03-2.52743499E-02-1.16471333E-02-7.40750638E-03-3.66042229E-03
 2 11-1.09642676E-03 1.47622871E-03-7.60105660E-03-1.89714972E-03 2.83705957E-03
 2 12 1.92974899E-01 2.73372454E-01 8.84912826E-02 1.54567241E-02 1.22914141E-02
 2 13 1.11808562E-03-3.40886948E-03 1.35223228E-02 1.23003036E-03-3.74974672E-03
 2 14-9.00733927E-03-2.52761219E-02-1.16550734E-02-7.40685140E-03-4.07443847E-03
 2 15-3.58968764E-04 2.27500847E-04-8.25462803E-03-7.32485985E-04 8.62914363E-04
 2 16-9.00889255E-03-2.52744654E-02-1.16475562E-02-7.40749744E-03-3.79179853E-03
 2 17 4.06724212E-04 1.49567944E-03-7.80848241E-03 4.76749091E-04 2.86780901E-03
 3  1 5.08700851E-02 9.00486288E-02-6.27634531E-02-1.42032204E-01-6.30200917E-02
 3  2-2.22621047E-01-9.28661308E-02-2.10153891E-01-9.32459503E-02-1.60805138E-01
 3  3-6.90444400E-02-1.56251391E-01-6.93383347E-02-8.75473075E-03-9.58612922E-04
 3  4-2.17062798E-03-9.65296747E-04 6.11861934E-03 1.39413564E-03 6.10968260E-03
 3  5-2.99592706E-03-1.32897678E-03-3.00724898E-03 1.68262716E-02-5.49989430E-03
 3  6 1.67862757E-02-1.41582127E-02-6.28005166E-03-1.42104264E-02 2.20602989E-02
 3  7 5.95839294E-03 2.20297095E-02-1.02107975E-02-4.52921196E-03-1.02486905E-02
 3  8 3.80843049E-04-5.54986485E-03 7.75175112E-04-1.23772660E-03-1.92336687E-03
 3  9-4.04216850E-03-3.78999851E-03-1.12223196E-03-1.84741097E-03-9.89015606E-04
 3 10 9.00738184E-03 2.52719520E-02 1.16503069E-02 7.40787027E-03-2.09173064E-03
 3 11-2.93394124E-03-1.94898746E-03-4.01331310E-03-6.24087710E-03-3.79171475E-03
 3 12 9.00777582E-03 2.52715367E-02 1.16483811E-02 7.40804525E-03-7.27631680E-04
 3 13-3.57291067E-03-1.86719490E-03-1.85989520E-03-7.24987910E-03-3.66243459E-03
 3 14 9.00575358E-03 2.52736897E-02 1.16581515E-02 7.40719859E-03-1.67794158E-03
 3 15-3.67107370E-03-7.00843069E-04-3.36003878E-03-7.40475916E-03-1.81875645E-03
 3 16-1.92974386E-01-2.73375297E-01-8.84945814E-02-1.54580228E-02 4.79613929E-03
 3 17 1.08523352E-02 4.81317271E-03 5.27707056E-03 1.19402081E-02 5.29509558E-03
 4  1-5.08646751E-02-9.00390336E-02 1.15201346E-02 3.17163900E-03-1.67158359E-01
 4  2 2.22597703E-01 1.70453975E-02 4.69281511E-03-2.47330747E-01 1.60758653E-01
 4  3 1.26722959E-02 3.48893950E-03-1.83907014E-01 8.75565255E-03 1.75662948E-04
 4  4 4.83859850E-05-2.55621520E-03-7.22608837E-03-7.26174908E-03 8.66310948E-04
 4  5 1.22832007E-05-6.47239609E-04-1.78185494E-04-2.20618768E-02-2.22307056E-02
 4  6 1.61832429E-02 5.80688666E-05-3.05926906E-03-8.42208328E-04-2.58298173E-02
 4  7-2.59512632E-02 1.75775000E-03 4.18764081E-05-2.20658204E-03-6.07475605E-04
 4  8-1.37139004E-03 3.42566310E-04-9.60290289E-03-4.82037572E-04 8.03354002E-05
 4  9 1.77685415E-03 4.05629615E-04 9.17312564E-04 2.57637217E-04-1.94157309E-05
 4 10-9.00217183E-03-2.52640741E-02-1.16605305E-02-7.40901303E-03 7.72865715E-04
 4 11-6.36957748E-04-3.97300211E-03 1.35032571E-03-9.69364735E-04-8.16676487E-03
 4 12-9.00257546E-03-2.52636405E-02-1.16585518E-02-7.40917753E-03-5.89154997E-04
 4 13 1.03689694E-06-4.05466665E-03-7.98836106E-04 3.76199905E-05-8.29581690E-03
 4 14 1.92972610E-01 2.73384637E-01 8.85055638E-02 1.54622491E-02-8.80583117E-04
 4 15-2.42414980E-04 1.27705244E-02-9.69260855E-04-2.66821742E-04 1.40546648E-02
 4 16-9.00210635E-03-2.52641368E-02-1.16608049E-02-7.40897689E-03 6.41762824E-04
 4 17 8.63202253E-04-3.95359305E-03 1.14344127E-03 1.39839648E-03-8.13608914E-03
 FOCK MATRIX ELEMENTS
   -0.6463995258    0.0997316475   -0.6464056147   -0.0997365487 >
    0.0997325881   -0.6463986437    0.0997522820   -0.0997482312 >
    0.0997529694   -0.6463755569
 LMO CENTROIDS
CT1   0.7163470858  -1.0802348878   0.4921339347
CT2  -1.3308878774  -0.1210727524   0.3692612869
CT3   0.5192739962   1.1750783964   0.5213408982
CT4   0.0953159952   0.0262412521  -1.3828958346
 STOP
 CANONVEC                      5                      85
 1  1-5.63173264E-01-4.67911386E-01-1.28042670E-08-1.18922519E-09 3.94748958E-08
 1  2 3.37930751E-03-8.36615990E-09-1.01871150E-08 3.60603329E-08-4.06005377E-04
 1  3-2.89254520E-08-8.03314525E-09 9.49740221E-08 1.39845886E-04-1.28941927E-09
 1  4-5.94515779E-10 4.48829296E-09-1.94097307E-03-1.94096692E-03-1.94094353E-03
 1  5-2.33324339E-10 5.35997253E-11-1.70995147E-10-2.66713731E-03-2.66709197E-03
 1  6-2.66691805E-03-1.12172034E-09 2.14584264E-10-3.06831979E-10-4.38952569E-04
 1  7-4.38940537E-04-4.38894714E-04-4.28751631E-10 9.47892548E-11-2.97309979E-10
 1  8 2.57331292E-04-5.01405075E-05 3.24714597E-04 8.43458002E-05-1.93178193E-04
 1  9-2.86352770E-04-2.42463853E-04-5.88983114E-05-1.70694047E-05 1.43720740E-06
 1 10-2.69646361E-04 4.89567919E-04 3.28166705E-04-5.77605166E-05 4.37346593E-05
 1 11-6.59484538E-05 3.00405411E-05-1.82432650E-04 2.75098230E-04-1.25318507E-04
 1 12-2.69643555E-04 4.89598590E-04 3.28170384E-04-5.77617826E-05-8.12480440E-05
 1 13-7.39103071E-06 2.25386125E-05 3.38945959E-04 3.08339842E-05-9.40319743E-05
 1 14-2.69660290E-04 4.89457360E-04 3.28155988E-04-5.77541380E-05 5.82110446E-06
 1 15 1.60253594E-06-8.44403374E-05-2.42725672E-05-6.68216170E-06 3.52119990E-04
 1 16-2.69647685E-04 4.89566731E-04 3.28167374E-04-5.77598853E-05 3.17035920E-05
 1 17 7.17401238E-05 3.18240038E-05-1.32244447E-04-2.99252160E-04-1.32756153E-04
 2  1 1.01738411E-01 1.80094133E-01-2.34194779E-06-6.51939332E-07 7.69124598E-06
 2  2-4.45234487E-01-3.37538383E-06-9.39552034E-07 1.10850076E-05-3.21595307E-01
 2  3-8.65123033E-07-2.42976118E-07 2.84320777E-06-1.75097279E-02 6.70891919E-07
 2  4 1.69750484E-07-2.18377527E-06 9.08108748E-03 9.08131229E-03 9.08217180E-03
 2  5-6.05170547E-09 1.28449133E-09-3.31817909E-09 1.87388566E-02 1.87401623E-02
 2  6 1.87451610E-02-1.94849085E-08 4.27544667E-09-1.17325553E-08 3.33633842E-02
 2  7 3.33631382E-02 3.33621904E-02 7.79751222E-10-3.10992994E-11-1.61930459E-09
 2  8 4.93745119E-03-9.62178832E-04 6.23130188E-03 1.61836553E-03-3.70645898E-03
 2  9-5.49454481E-03-4.65217605E-03-1.13021676E-03-3.27573749E-04 2.75799456E-05
 2 10-8.29774310E-02-9.87815158E-02-2.67678705E-02 3.38334849E-03 3.70598863E-03
 2 11-5.58837892E-03 2.54565979E-03 4.75841780E-03-7.17521538E-03 3.26823032E-03
 2 12-8.29772664E-02-9.87812316E-02-2.67677891E-02 3.38434020E-03-6.88501794E-03
 2 13-6.26324640E-04 1.91000130E-03-8.84007442E-03-8.04160609E-04 2.45209899E-03
 2 14-8.29785488E-02-9.87830045E-02-2.67681999E-02 3.37926754E-03 4.93198138E-04
 2 15 1.35777073E-04-7.15452098E-03 6.33299140E-04 1.74344473E-04-9.18588715E-03
 2 16-8.29776048E-02-9.87816748E-02-2.67678853E-02 3.38314814E-03 2.68647196E-03
 2 17 6.07909607E-03 2.69676537E-03 3.44938487E-03 7.80527939E-03 3.46222579E-03
 3  1-1.89627438E-06-3.36279677E-06-1.93487944E-01-2.84709548E-03 1.14443875E-04
 3  2 8.20375623E-06-2.86288983E-01-4.21262516E-03 1.69333399E-04 1.46077004E-05
 3  3-2.12853882E-01-3.13203475E-03 1.25894637E-04-2.14222921E-07-2.95634638E-03
 3  4-4.34970747E-05 1.74837297E-06 4.92878861E-03-4.08426602E-03-8.44873517E-04
 3  5 1.31577928E-03-3.17101637E-03-3.79782570E-05 2.32914368E-02-1.93004189E-02
 3  6-3.99216934E-03 6.21781607E-03-1.49837820E-02-1.79443585E-04 1.67949845E-02
 3  7-1.39212774E-02-2.88136845E-03 4.48415320E-03-1.08061627E-02-1.29409699E-04
 3  8-7.07182381E-03-2.66308426E-05 2.07435787E-04-1.32407571E-04 1.05352694E-03
 3  9-2.88664675E-03-1.32335012E-03-1.97081001E-03-4.29288367E-05 3.44029002E-04
 3 10-8.83233053E-02-1.30593448E-01-4.37875144E-02-9.99826350E-03-9.01174494E-04
 3 11-6.21931671E-03 2.80237757E-03-4.56991453E-03-8.41059891E-03 3.76973233E-03
 3 12 1.68142737E-01 2.48609431E-01 8.33627933E-02 1.90340472E-02 9.43788666E-03
 3 13 1.23805657E-03-3.99548406E-03 9.32786543E-03 1.61486168E-03-5.36940853E-03
 3 14-1.21749621E-02-1.80028096E-02-6.03479367E-03-1.37817493E-03-4.90235555E-03
 3 15-5.26479995E-05-1.08175932E-03-9.94880588E-03-1.20182602E-04-1.45291812E-03
 3 16-6.76470689E-02-1.00022164E-01-3.35366459E-02-7.65770313E-03-2.71412783E-03
 3 17 5.04745145E-03 2.27432100E-03-7.00713696E-03 6.73641884E-03 3.05981214E-03
 4  1-4.48021512E-07-7.90677758E-07 2.84686897E-03-1.93487359E-01-2.84682901E-04
 4  2 1.92414936E-06 4.21228797E-03-2.86288058E-01-4.21219934E-04 3.45290535E-06
 4  3 3.13190394E-03-2.12858221E-01-3.13192201E-04-7.49965396E-08 4.35139724E-05
 4  4-2.95713049E-03-4.35116322E-06 1.12319589E-03-9.01936076E-04-2.21337923E-04
 4  5-4.72271678E-03 6.56860852E-05-3.98204649E-03 5.30800004E-03-4.26234517E-03
 4  6-1.04587393E-03-2.23185738E-02 3.10400838E-04-1.88166297E-02 3.82753786E-03
 4  7-3.07449685E-03-7.54813398E-04-1.60959583E-02 2.23864176E-04-1.35707020E-02
 4  8 3.83285571E-05-6.81279375E-03 3.36897683E-05-2.88800903E-03 2.99093260E-04
 4  9 1.39069670E-04-3.65393656E-04 2.06095110E-05-2.31788609E-03-1.52892512E-03
 4 10 1.37509428E-01 2.03319080E-01 6.81789182E-02 1.55670248E-02-6.27228324E-03
 4 11 4.59116750E-03-4.36554864E-03-8.38255271E-03 2.81336338E-03-5.87415995E-03
 4 12 1.27347014E-02 1.88290475E-02 6.31431154E-03 1.44168052E-03 1.16494266E-03
 4 13-4.87788669E-03-3.10141775E-04 1.61535745E-03-9.91636904E-03-4.21876664E-04
 4 14-2.87650056E-03-4.25344843E-03-1.42588444E-03-3.25618469E-04 9.09014806E-05
 4 15-4.97236119E-03-2.63594645E-04 1.71630401E-04-1.00432101E-02-3.59461796E-04
 4 16-1.47368181E-01-2.17896596E-01-7.30662776E-02-1.66830894E-02 5.00292579E-03
 4 17 6.17768380E-03 4.94063793E-03 6.77505390E-03 4.94639513E-03 6.63753368E-03
 5  1 6.14840231E-06 1.08993274E-05-1.18608800E-04 2.82946493E-04-1.93506703E-01
 5  2-2.65844085E-05-1.75496282E-04 4.18656367E-04-2.86316439E-01-4.73726333E-05
 5  3-1.30498637E-04 3.11292955E-04-2.12898620E-01 7.17129112E-07-1.81484573E-06
 5  4 4.32854801E-06-2.96047097E-03-2.74645995E-03-3.44988877E-03 6.19748140E-03
 5  5 2.81692351E-05-9.69466368E-04-2.74578115E-04-1.29808158E-02-1.63051475E-02
 5  6 2.92896403E-02 1.33131850E-04-4.58200931E-03-1.29772943E-03-9.35520346E-03
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82 12 4.66724757E-02-5.97097615E-01 2.23182745E-02-2.09148152E-01 3.86400421E-02
82 13 3.49882907E-03 3.87934975E-02-3.14031083E-01-2.84811042E-02-1.79239584E-01
82 14-1.75147834E-01 2.24256566E+00-8.43011672E-02 7.84323553E-01 1.03955064E-02
82 15 2.84201456E-03-1.00974339E-01-8.45467115E-02-2.31694787E-02 9.58427124E-01
82 16 6.59823862E-02-8.44297009E-01 3.15989394E-02-2.95632022E-01-2.12797726E-02
82 17-4.82092305E-02 2.81209212E-02 1.73079003E-01 3.91969147E-01-9.24789732E-02
83  1-1.94116131E-06 1.02928454E-05 3.80421665E-02-3.98625711E+00-1.14321613E-03
83  2-5.99945967E-05-1.60183938E-01 1.67849303E+01 4.81383706E-03 2.10790203E-04
83  3 3.86192107E-03-4.04732025E-01-1.15135292E-04 2.76540099E-06-5.12533584E-03
83  4 5.37044736E-01 1.54271577E-04 4.42889155E-02-3.53153045E-02-8.94569439E-03
83  5-1.81277980E-01 1.93847098E-03-1.53033165E-01-9.32696053E-02 7.44424376E-02
83  6 1.88868855E-02 3.81920783E-01-4.08409485E-03 3.22423736E-01-4.81899825E-02
83  7 3.83721341E-02 9.69569010E-03 1.97124234E-01-2.10796581E-03 1.66394874E-01
83  8 7.73543502E-02-8.09912675E+00-2.37673702E-03-3.62220168E+00-1.35574886E-03
83  9 3.44717191E-02-6.49111978E-04 3.45875981E-02-3.62281722E+00 1.59304296E-03
83 10-1.37654038E-01 1.76203970E+00-6.61522641E-02 6.16296841E-01 6.08182975E-02
83 11-4.28923322E-02 4.20971475E-02-4.96017219E-01 4.85404041E-01-3.42501526E-01
83 12-1.37096513E-02 1.75463648E-01-6.58146083E-03 6.13880126E-02-1.18145788E-02
83 13 4.84980207E-02 3.15917667E-03 9.47800364E-02-2.57985162E-01-2.56615846E-02
83 14 3.15969461E-03-4.04758997E-02 1.52813462E-03-1.41376504E-02-6.59354283E-04
83 15 4.94398491E-02 2.72750384E-03 4.06567555E-03-2.65942008E-01-2.21785623E-02
83 16 1.48212561E-01-1.89726028E+00 7.12446525E-02-6.63552137E-01-4.83090243E-02
83 17-5.87164975E-02-4.79848836E-02 3.91678011E-01 6.14165364E-01 3.90507541E-01
84  1 7.12535837E-06-3.75370126E-05 3.98628522E+00 3.80428561E-02-1.64359051E-03
84  2 2.32059165E-04-1.67850615E+01-1.60187341E-01 6.92070363E-03-8.66414752E-04
84  3 4.04671505E-01 3.86252696E-03-1.66896128E-04-1.35873943E-05-5.37020728E-01
84  4-5.12488186E-03 2.21391519E-04-1.89239044E-01 1.56793071E-01 3.23439873E-02
84  5-5.15124753E-02 1.21883621E-01 6.70188316E-04 3.98554319E-01-3.30482765E-01
84  6-6.82889506E-02 1.08528973E-01-2.56796602E-01-1.41206118E-03 2.05893643E-01
84  7-1.70353540E-01-3.50352856E-02 5.60108483E-02-1.32516389E-01-7.28241683E-04
84  8 8.09891006E+00 7.73658993E-02-3.10123802E-03 3.44818885E-02-4.18126281E-04
84  9 3.62219951E+00-2.88847827E-03 3.62318861E+00 3.45635828E-02 3.65784685E-04
84 10-8.94016520E-02 1.14450244E+00-4.30035291E-02 4.00184729E-01-9.72535850E-03
84 11-6.04898098E-02 2.73505866E-02-5.74291406E-02 4.90830830E-01-2.22519366E-01
84 12 1.68715097E-01-2.15951785E+00 8.10532784E-02-7.55315380E-01 9.00335187E-02
84 13 1.22229216E-02-3.86819323E-02-8.68788613E-01-1.00722372E-01 3.14771538E-01
84 14-1.21832685E-02 1.56070615E-01-5.89115629E-03 5.45048956E-02-4.87774549E-02
84 15-2.73855907E-04-1.04415537E-02 2.60504708E-01 9.24793989E-04 8.51120269E-02
84 16-6.71666879E-02 8.59886192E-01-3.23180307E-02 3.00647160E-01-2.78509892E-02
84 17 4.85755542E-02 2.17714299E-02 9.00304356E-02-3.96527290E-01-1.77126795E-01
85  1 2.01553816E+00-1.59615644E+00 8.90761523E-08 4.28319394E-08-3.12461826E-07
85  2-3.95087337E+00 5.96411582E-07-6.08742498E-08-1.70610859E-06-5.50202689E-01
85  3-9.15501427E-07-3.48575455E-07 3.11039232E-06 2.88888862E-02 3.84022148E-06
85  4 9.77690480E-07-1.25066564E-05 1.09602741E+00 1.09602553E+00 1.09601830E+00
85  5 3.27937210E-08-5.74273562E-09 1.33788006E-09 1.09296173E+00 1.09297292E+00
85  6 1.09301590E+00-2.73018920E-07 5.10882511E-08-5.56141210E-08 1.34313427E-01
85  7 1.34314447E-01 1.34318343E-01-4.32878117E-08 8.94334493E-09-1.83283713E-08
85  8 4.58827331E-02-8.94085996E-03 5.78885854E-02 1.50387648E-02-3.44399498E-02
85  9-5.10574282E-02-4.32256222E-02-1.05007317E-02-3.04340986E-03 2.56186128E-04
85 10 2.70310035E-02 7.84092312E-02-5.03364665E-02-1.22113566E-03-2.64648268E-02
85 11 3.99061066E-02-1.81764663E-02-5.43507538E-03 8.19658068E-03-3.73528381E-03
85 12 2.70357863E-02 7.84127892E-02-5.03363662E-02-1.21662474E-03 4.91687613E-02
85 13 4.47273376E-03-1.36383406E-02 1.00997700E-02 9.18852596E-04-2.80325735E-03
85 14 2.70121189E-02 7.83958769E-02-5.03364497E-02-1.23986427E-03-3.52134774E-03
85 15-9.69420587E-04 5.10754122E-02-7.22615335E-04-1.98947337E-04 1.04879485E-02
85 16 2.70302936E-02 7.84089236E-02-5.03363522E-02-1.22210001E-03-1.91842156E-02
85 17-4.34099237E-02-1.92552017E-02-3.93973899E-03-8.91602020E-03-3.95688425E-03
 CANONFOK
  -11.2026320464   -0.9456219688   -0.5466731073   -0.5466624857 >
   -0.5466217794    0.0406737448    0.0769054279    0.0769063568 >
    0.0769099167    0.1500056985    0.1500091144    0.1500100100 >
    0.1823694334    0.3003889952    0.3003891546    0.3003897598 >
    0.3513016325    0.4088874053    0.4088874993    0.4658635875 >
    0.4658693691    0.4658709042    0.5967098020    0.7968525192 >
    0.7968552715    0.7968658276    0.8532846724    0.8571637397 >
    0.8572040680    0.8572145908    1.0631124771    1.0631469271 >
    1.0631558023    1.1665474278    1.1665476575    1.3396139565 >
    1.3396216668    1.3396513833    1.4866885639    1.5276273844 >
    1.5277097216    1.5277310703    1.7574681070    2.2220885062 >
    2.2220890570    2.2540830059    2.2541032834    2.2541806524 >
    2.9492980676    2.9493345358    2.9493440007    3.0390580911 >
    3.2737746510    3.2737901492    3.2737941331    3.5651659932 >
    3.5651730172    3.5651748911    3.6756029611    3.8962542670 >
    3.8962639030    3.8962667617    4.4275941270    4.5178118058 >
    4.5178187139    4.5178465602    4.5717940127    4.5717944440 >
    4.8100460812    4.8101217436    4.8104145774    6.1515370256 >
    6.1515845275    6.1517670709    6.2154767586    7.6555730868 >
    7.6555734699    8.1602231275    8.1602826122    8.1605106845 >
    9.4429825440   10.2291236892   10.2293800103   10.2294468098 >
   30.3081756528
 STOP
SCREEN2      (FROM VDWSCL=   0.700)
 A01C       1.000000000   2.333947244
 A02H       1.000000000   1.591507061
 A03H       1.000000000   1.605303805
 A04H       1.000000000   1.608049259
 A05H       1.000000000   1.608019809
 BO21       1.000000000   1.627103433
 BO31       1.000000000   1.585082179
 BO41       1.000000000   1.563858082
 BO51       1.000000000   1.569173436
STOP
SCREEN       (FROM VDWSCL=   0.700)
 A01C       1.000000000   0.793603210
 A02H       1.000000000  10.000739860
 A03H       1.000000000   0.790550897
 A04H       1.000000000   0.780291959
 A05H       1.000000000   0.808514137
 BO21       1.000000000   0.562879608
 BO31       1.000000000   1.074250247
 BO41       1.000000000   9.929737606
 BO51       1.000000000   1.011455733
STOP
 $END