$CONTRL runtyp=energy ecp=read scftyp=MCSCF mplevl=2 inttyp=hondo $END
$SYSTEM TIMLIM=60000 MEMORY=20000000 $END
$guess guess=moread norb=84 $end
$drt group=C1 fors=.true. nmcc=20 ndoc=4 nval=6 $end
$mrmp mrpt=mcqdpt rdvecs=.t. $end
$mcqdpt kstate(1)=1,1 NMOFZC=4 NMODOC=16 NMOACT=10
edshft=0.02 thrgen=1d-12 $end
$DATA
120.0 MCSCF singlet state 2 start at state 1 opt geom Si3(CH3)4 using HWDZ ECP
C1
SI 14.0 -0.1882958564 0.5454345205 -0.8238116167
S 2
1 1.222000000 -0.5707339000
2 0.2595000000 1.282382600
S 1
1 0.9310000000E-01 1.000000000
P 2
1 2.580000000 -0.7772500000E-01
2 0.2984000000 1.019787000
P 1
1 0.8850000000E-01 1.000000000
SI 14.0 -2.3991895208 0.5048273110 -0.1689985285
S 2
1 1.222000000 -0.5707339000
2 0.2595000000 1.282382600
S 1
1 0.9310000000E-01 1.000000000
P 2
1 2.580000000 -0.7772500000E-01
2 0.2984000000 1.019787000
P 1
1 0.8850000000E-01 1.000000000
SI 14.0 1.4584708557 1.6762858793 0.5435191844
S 2
1 1.222000000 -0.5707339000
2 0.2595000000 1.282382600
S 1
1 0.9310000000E-01 1.000000000
P 2
1 2.580000000 -0.7772500000E-01
2 0.2984000000 1.019787000
P 1
1 0.8850000000E-01 1.000000000
C 6.0 -3.7078662029 1.4933945525 0.7906903894
S 7
1 4233.000000 0.1220000000E-02
2 634.9000000 0.9342000000E-02
3 146.1000000 0.4545200000E-01
4 42.50000000 0.1546570000
5 14.19000000 0.3588660000
6 5.148000000 0.4386320000
7 1.967000000 0.1459180000
S 2
1 5.148000000 -0.1683670000
2 0.4962000000 1.060091000
S 1
1 0.1533000000 1.000000000
P 4
1 18.16000000 0.1853900000E-01
2 3.986000000 0.1154360000
3 1.143000000 0.3861880000
4 0.3594000000 0.6401140000
P 1
1 0.1146000000 1.000000000
C 6.0 -3.1963774017 -1.1849965494 -0.5420854656
S 7
1 4233.000000 0.1220000000E-02
2 634.9000000 0.9342000000E-02
3 146.1000000 0.4545200000E-01
4 42.50000000 0.1546570000
5 14.19000000 0.3588660000
6 5.148000000 0.4386320000
7 1.967000000 0.1459180000
S 2
1 5.148000000 -0.1683670000
2 0.4962000000 1.060091000
S 1
1 0.1533000000 1.000000000
P 4
1 18.16000000 0.1853900000E-01
2 3.986000000 0.1154360000
3 1.143000000 0.3861880000
4 0.3594000000 0.6401140000
P 1
1 0.1146000000 1.000000000
C 6.0 0.9210458445 3.4702770308 1.1228621233
S 7
1 4233.000000 0.1220000000E-02
2 634.9000000 0.9342000000E-02
3 146.1000000 0.4545200000E-01
4 42.50000000 0.1546570000
5 14.19000000 0.3588660000
6 5.148000000 0.4386320000
7 1.967000000 0.1459180000
S 2
1 5.148000000 -0.1683670000
2 0.4962000000 1.060091000
S 1
1 0.1533000000 1.000000000
P 4
1 18.16000000 0.1853900000E-01
2 3.986000000 0.1154360000
3 1.143000000 0.3861880000
4 0.3594000000 0.6401140000
P 1
1 0.1146000000 1.000000000
C 6.0 3.0121885787 1.8826228795 -0.5522748384
S 7
1 4233.000000 0.1220000000E-02
2 634.9000000 0.9342000000E-02
3 146.1000000 0.4545200000E-01
4 42.50000000 0.1546570000
5 14.19000000 0.3588660000
6 5.148000000 0.4386320000
7 1.967000000 0.1459180000
S 2
1 5.148000000 -0.1683670000
2 0.4962000000 1.060091000
S 1
1 0.1533000000 1.000000000
P 4
1 18.16000000 0.1853900000E-01
2 3.986000000 0.1154360000
3 1.143000000 0.3861880000
4 0.3594000000 0.6401140000
P 1
1 0.1146000000 1.000000000
H 1.0 -3.5519842066 1.2072775216 1.8300397212
S 3
1 19.23840000 0.3282800000E-01
2 2.898700000 0.2312040000
3 0.6535000000 0.8172260000
S 1
1 0.1776000000 1.000000000
H 1.0 -3.5850467306 2.5684170417 0.7427343689
S 3
1 19.23840000 0.3282800000E-01
2 2.898700000 0.2312040000
3 0.6535000000 0.8172260000
S 1
1 0.1776000000 1.000000000
H 1.0 -4.7236830437 1.2375615205 0.5148508301
S 3
1 19.23840000 0.3282800000E-01
2 2.898700000 0.2312040000
3 0.6535000000 0.8172260000
S 1
1 0.1776000000 1.000000000
H 1.0 -4.2510008383 -1.1104512832 -0.7866275281
S 3
1 19.23840000 0.3282800000E-01
2 2.898700000 0.2312040000
3 0.6535000000 0.8172260000
S 1
1 0.1776000000 1.000000000
H 1.0 -2.6869446616 -1.7047144080 -1.3420209776
S 3
1 19.23840000 0.3282800000E-01
2 2.898700000 0.2312040000
3 0.6535000000 0.8172260000
S 1
1 0.1776000000 1.000000000
H 1.0 -3.1095353841 -1.7974335116 0.3526974889
S 3
1 19.23840000 0.3282800000E-01
2 2.898700000 0.2312040000
3 0.6535000000 0.8172260000
S 1
1 0.1776000000 1.000000000
H 1.0 3.1444149454 1.0357591783 -1.2176578673
S 3
1 19.23840000 0.3282800000E-01
2 2.898700000 0.2312040000
3 0.6535000000 0.8172260000
S 1
1 0.1776000000 1.000000000
H 1.0 2.8933051887 2.7792286558 -1.1511310962
S 3
1 19.23840000 0.3282800000E-01
2 2.898700000 0.2312040000
3 0.6535000000 0.8172260000
S 1
1 0.1776000000 1.000000000
H 1.0 3.9232593111 1.9853418123 0.0287985119
S 3
1 19.23840000 0.3282800000E-01
2 2.898700000 0.2312040000
3 0.6535000000 0.8172260000
S 1
1 0.1776000000 1.000000000
H 1.0 1.5167701750 3.8367289852 1.9525158068
S 3
1 19.23840000 0.3282800000E-01
2 2.898700000 0.2312040000
3 0.6535000000 0.8172260000
S 1
1 0.1776000000 1.000000000
H 1.0 1.0239075815 4.1247753918 0.2658063635
S 3
1 19.23840000 0.3282800000E-01
2 2.898700000 0.2312040000
3 0.6535000000 0.8172260000
S 1
1 0.1776000000 1.000000000
H 1.0 -0.1116249384 3.4742945198 1.4528337302
S 3
1 19.23840000 0.3282800000E-01
2 2.898700000 0.2312040000
3 0.6535000000 0.8172260000
S 1
1 0.1776000000 1.000000000
$END
$ECP
SI-ECP GEN 10 2
5 ----- d potential -----
-10.00000000 1 505.31376930
-84.92360870 2 103.22210260
-30.32994100 2 23.45692480
-12.10490460 2 6.75056930
-1.89454080 2 2.16031400
5 ----- s-d potential -----
3.00000000 0 689.49107190
60.52068330 1 114.17285100
201.30861370 2 35.74243360
65.93997450 2 9.45295860
19.03007890 2 2.25435900
6 ----- p-d potential -----
5.00000000 0 88.93793550
6.64138170 1 76.77735380
247.59724160 2 56.14809870
129.37153800 2 21.18740140
47.46171070 2 6.82772760
11.73765740 2 2.10011920
SI-ECP
SI-ECP
C-ECP NONE
C-ECP NONE
C-ECP NONE
C-ECP NONE
H-ECP NONE
H-ECP NONE
H-ECP NONE
H-ECP NONE
H-ECP NONE
H-ECP NONE
H-ECP NONE
H-ECP NONE
H-ECP NONE
H-ECP NONE
H-ECP NONE
H-ECP NONE
$END
$ZMAT IZMAT(1)=
1, 2, 1,
1, 3, 1,
2, 3, 1, 2,
1, 4, 2,
2, 4, 2, 1,
3, 4, 2, 1, 3,
1, 5, 2,
2, 5, 2, 1,
3, 5, 2, 1, 4,
1, 6, 3,
2, 6, 3, 1,
3, 6, 3, 1, 2,
1, 7, 3,
2, 7, 3, 1,
3, 7, 3, 1, 6,
1, 8, 4,
2, 8, 4, 2,
3, 8, 4, 2, 1,
1, 9, 4,
2, 9, 4, 2,
3, 9, 4, 2, 8,
1, 10, 4,
2, 10, 4, 2,
3, 10, 4, 2, 8,
1, 11, 5,
2, 11, 5, 2,
3, 11, 5, 2, 1,
1, 12, 5,
2, 12, 5, 2,
3, 12, 5, 2, 11,
1, 13, 5,
2, 13, 5, 2,
3, 13, 5, 2, 11,
1, 14, 7,
2, 14, 7, 3,
3, 14, 7, 3, 1,
1, 15, 7,
2, 15, 7, 3,
3, 15, 7, 3, 14,
1, 16, 7,
2, 16, 7, 3,
3, 16, 7, 3, 14,
1, 17, 6,
2, 17, 6, 3,
3, 17, 6, 3, 1,
1, 18, 6,
2, 18, 6, 3,
3, 18, 6, 3, 17,
1, 19, 6,
2, 19, 6, 3,
3, 19, 6, 3, 17,
$END
--- NATURAL ORBITALS OF MCSCF --- GENERATED AT 0:53:13 LT 12-OCT-2003
120.0 MCSCF singlet state 2 start at state 1 opt geom Si3(CH3)4 using HWDZ ECP
E(MCSCF)= -169.6315396392, 2 ITERS, E(NUC)= 171.9211726550
$VEC
1 1 3.58142717E-06 9.91732298E-05-5.28770957E-05-4.09609632E-06 1.13057773E-05
1 2-1.37347733E-04-5.05003190E-05-1.10895481E-05 1.69270555E-04 3.54435839E-04
1 3-9.84029425E-05 1.45342311E-04 9.24358390E-05-3.31013281E-04 1.07120198E-04
1 4 1.90048293E-04-2.34146432E-05 3.53285714E-05 1.29694168E-05 9.90686611E-06
1 5 1.15957188E-05 2.10663086E-05-8.90992438E-06-2.56046917E-05 9.98828704E-01
1 6 4.88530036E-03-1.08839955E-03 1.37372296E-05-2.90958260E-05 1.35190251E-04
1 7-1.13995265E-04 1.57296482E-04 2.02365000E-05-4.59390648E-04-2.12385773E-05
1 8-5.11164045E-05-4.15802672E-06-4.00418930E-05-1.62292003E-05 3.77542223E-05
1 9-5.99422010E-05 1.67826811E-05-6.18104272E-05-1.42406273E-06-1.68478365E-06
1 10-1.17507471E-06 2.42191947E-06-3.17512802E-07-5.50794741E-06-8.38692452E-06
1 11 7.66679689E-06 7.39624611E-06 7.50316260E-06-1.31119860E-05-7.16557128E-06
1 12-2.23638730E-06 6.18019238E-06-1.81206973E-05 3.77179366E-06-1.50978233E-05
1 13 3.93570357E-04 1.46438855E-04 4.40929302E-04 7.03336761E-05 4.41118693E-04
1 14 1.20083040E-04 2.67352993E-06 1.25774946E-05-7.91514561E-06 1.29117313E-05
1 15 1.24349632E-05-7.14938786E-05 5.16696287E-07 3.53642500E-06 1.89782753E-06
1 16-1.41280358E-05-4.35564819E-06 1.36365799E-05-1.75437756E-06 2.23596770E-06
1 17-7.55989344E-07 1.02401817E-05 3.86096303E-07 6.04814891E-08
2 1 2.71253811E-04 2.25023863E-04 1.04158052E-05-3.13173208E-05 5.78250033E-05
2 2 1.47239972E-04 3.69313193E-06 9.32292647E-05 6.45063374E-05 9.98291619E-05
2 3 1.02153249E-04 3.67015325E-06 2.23021614E-05 1.14303986E-04-2.01299080E-05
2 4-2.86278280E-05-4.52268299E-04 3.35857211E-06 2.03388352E-04-4.69302848E-04
2 5-3.05785677E-04-1.04572892E-05-3.83624992E-06-5.58628505E-05 6.52747384E-05
2 6-1.08890595E-05 7.01588087E-06-1.21542892E-05 2.31826567E-06 6.36918197E-06
2 7-1.15998640E-05-2.12926861E-05-9.74692530E-06-3.08985197E-04-9.42897434E-06
2 8-4.43076443E-05-1.69733262E-05-2.08989274E-05-3.22700343E-06-2.90781028E-05
2 9-6.21403959E-06 1.78418635E-05 9.99077462E-01 4.37151249E-03-1.89389340E-03
2 10-4.20301115E-04 1.44965834E-03 3.80035160E-04-1.54370733E-04 5.91990519E-04
2 11 1.69290211E-04-2.43081148E-04 7.31587485E-05 2.02944068E-04-1.75376665E-04
2 12 1.71078763E-05 1.38899287E-04-8.08626812E-05 2.06064534E-05 1.71762559E-04
2 13-4.21879834E-06 1.35867648E-05-4.41010766E-06 2.06860768E-05 5.83212118E-06
2 14 8.07152613E-06 6.72962466E-06 1.29198750E-05-3.55511438E-06 2.13301803E-05
2 15-1.78723177E-06-3.00687878E-06-7.47099943E-05-5.51099974E-05 2.39030581E-05
2 16 3.88314699E-05 1.46967433E-05-8.62124520E-05 5.18417239E-04 3.80201368E-04
2 17 5.27071040E-04 4.15724013E-04 5.18439906E-04 4.16328583E-04
3 1-1.46563325E-05 1.55036716E-05-2.83461373E-05-2.44040098E-06-5.40144167E-06
3 2-1.05810175E-05 9.55867141E-06 1.78922697E-05 1.58089594E-04 3.82192223E-04
3 3-6.02203354E-05-2.13502640E-04-7.19479651E-05-1.03229490E-04-1.32689557E-04
3 4-2.17221814E-05-2.44805263E-05-4.73329262E-05 2.77944854E-05 7.85134433E-06
3 5 9.93121365E-06 1.37296360E-05 1.90921790E-05 2.41067605E-05 4.72413288E-04
3 6-9.80813370E-06-8.32767540E-05-1.93792683E-05 3.17652050E-05 1.99557688E-05
3 7 1.88816036E-05-9.18200557E-06 7.06612428E-05 9.98826153E-01 4.87533495E-03
3 8-1.04047094E-03-4.07199773E-05-9.17235549E-05 6.24469565E-05-2.10882396E-05
3 9-6.67796922E-05-7.27264291E-05 3.16271527E-04-4.15381009E-07-8.18674773E-06
3 10-1.33148543E-06 7.10629035E-06 2.04261397E-06-1.21573444E-05-1.16721582E-06
3 11-1.27527644E-05 1.76963441E-04 3.21541829E-06 2.54296386E-05-1.25415946E-05
3 12-2.48426024E-06 5.73313974E-06-9.87274639E-06-8.88331543E-06 9.71134316E-06
3 13 1.42224856E-05-7.73323535E-05-7.92963063E-06 4.27535876E-05-2.77348941E-06
3 14 3.97375805E-05 4.17968139E-04 1.64223187E-04 4.30069320E-04 1.30854963E-04
3 15 3.89180177E-04 1.82109921E-04 1.03927315E-07 1.11284232E-06-1.33072073E-06
3 16 4.69069913E-06-2.56345756E-06-1.02542913E-05-2.25671173E-06 9.92522366E-06
3 17 1.81357351E-06-4.58274293E-06 1.62219147E-06 2.59646062E-06
4 1-3.05515574E-05-1.01121730E-04-3.18107681E-06-9.94839052E-06-6.16610881E-06
4 2-5.96714656E-06-3.08281033E-05-1.25758071E-05-2.20577458E-05-1.14007665E-05
4 3-3.06864410E-05-7.92865387E-06 4.79270812E-06 3.12266386E-05 2.43775278E-05
4 4 2.17691030E-05 1.42266438E-04 4.57393502E-04 1.92958026E-04 2.97779527E-05
4 5-1.11588256E-04 6.53690210E-05 6.41892014E-05-1.41352634E-04-1.04250267E-05
4 6 4.55315087E-06-2.12217658E-06 5.09130443E-06-1.24131790E-06-2.45376334E-06
4 7-1.57110439E-05-9.34546998E-06-1.20027328E-05-1.81637258E-04-1.28805313E-06
4 8 2.43680894E-05 5.41752612E-06 5.64998058E-06 7.34849689E-07-5.08840759E-06
4 9 1.95180968E-05-8.94564419E-06 1.97925400E-04 2.26702323E-05-8.22586996E-05
4 10-8.36455628E-06-2.20375871E-05-4.91368875E-07 3.88674141E-05 1.81693256E-05
4 11 6.82023100E-05 9.98832096E-01 4.85200540E-03-1.04122920E-03 7.40079660E-05
4 12 3.85058019E-05-3.39284040E-05 9.11608689E-05-2.91553194E-05-3.32953590E-05
4 13-6.55583125E-07 6.19704808E-06 1.26847590E-06 6.27519080E-06-4.24610566E-07
4 14-1.25171179E-05-2.03537485E-06-6.89443284E-06 4.81855744E-07 3.45459313E-06
4 15-2.86204229E-06 1.31736003E-05 4.26389602E-04 1.50454660E-04 4.09585571E-04
4 16 1.81376389E-04 4.11221011E-04 1.48934944E-04 1.07734698E-05-7.32347275E-05
4 17-1.01728179E-06 1.36484581E-05-7.90647137E-06 3.37020027E-05
5 1 1.25739144E-02-1.01793639E-03 1.90877509E-03 3.06699344E-03 4.06485131E-03
5 2 9.63038476E-03 4.17061732E-03-6.87791389E-04 1.23497813E-01 5.07296286E-03
5 3-5.96067564E-02-7.80227707E-03 2.02456750E-02 1.98339964E-02-3.14036203E-03
5 4-7.76648335E-03 1.09729949E-02 7.61197466E-03-4.26939363E-03-3.06636787E-03
5 5-4.90359414E-03-2.74267695E-03-1.97376540E-03-3.27922108E-03-1.60918609E-01
5 6 3.08472065E-01 3.46282777E-01-4.26357066E-03-5.81187476E-03 1.38181536E-02
5 7 9.42118744E-03-7.99268390E-03-5.52021943E-03-1.16937745E-01 2.25470019E-01
5 8 2.45006247E-01-2.95652465E-03 2.07743459E-03 7.88020401E-03 5.68814799E-04
5 9 8.94942986E-03 1.70979036E-03-4.14981199E-03 8.30357219E-03 6.25449442E-03
5 10-9.07231298E-04 2.15207793E-03 2.74256132E-04 4.01070342E-04 1.51697902E-03
5 11 1.25428824E-03-5.99909307E-03 1.19382474E-02 1.05552664E-02 7.92601106E-04
5 12 3.54243396E-04-8.42123706E-04 2.28459904E-03 9.09782599E-04-8.13191216E-05
5 13 1.08311774E-01 1.75889487E-02 1.02828557E-01 1.19026241E-02 1.06326004E-01
5 14 1.56106614E-02 7.65545417E-02 1.02651714E-02 7.32943358E-02 6.07104370E-03
5 15 7.71766836E-02 1.23570588E-02 3.99517810E-03-3.06768734E-04 4.28817525E-03
5 16 3.13769736E-04 4.47391569E-03 4.48387573E-04 3.30043438E-03 6.20156815E-04
5 17 3.18429454E-03 1.09349259E-03 3.04251485E-03 1.28908607E-03
6 1 2.41534742E-02 1.92353017E-02 2.49971115E-03 5.13472349E-03 3.83717211E-03
6 2 3.08569049E-03 2.24174253E-03-3.28466817E-04 4.41330626E-03 8.70560262E-03
6 3 1.06962939E-02 4.16789106E-05-3.28445623E-03 1.12307107E-03-2.09585237E-03
6 4-4.48728349E-03 8.60811681E-02-3.64527334E-03 5.39419724E-02 1.28349399E-05
6 5-4.50513873E-02-1.29084419E-02-4.14712879E-03 5.03093604E-03 1.02795421E-02
6 6-2.02309187E-02-2.11620246E-02 9.56218380E-04-4.82217446E-04-1.28162580E-03
6 7 7.15710919E-04 5.22719795E-04 8.66413436E-04 5.08277774E-04-7.04161520E-04
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$END