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430 lines (234 loc) · 9.96 KB
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STO-3G FOR ATOMIC NUMBERS 2.00 AND 1.00
R ZETA1 ZETA2 S12 T11
1.463200 2.092500 1.240000 0.450770 2.164313
T12 T22 V11A V12A V22A
0.167013 0.760033 -4.139827 -1.102912 -1.265246
V11B V12B V22B V1111 V2111
-0.677230 -0.411305 -1.226615 1.307152 0.437279
V2121 V2211 V2221 V2222
0.177267 0.605703 0.311795 0.774608
THE S ARRAY
1 2
1 0.1000000000E+01 0.4507704116E+00
2 0.4507704116E+00 0.1000000000E+01
THE X ARRAY
1 2
1 0.5870642812E+00 0.9541310722E+00
2 0.5870642812E+00 -0.9541310722E+00
THE H ARRAY
1 2
1 -0.2652744703E+01 -0.1347205024E+01
2 -0.1347205024E+01 -0.1731828436E+01
( 1 1 1 1 ) 1.307152
( 1 1 1 2 ) 0.437279
( 1 1 2 1 ) 0.437279
( 1 1 2 2 ) 0.605703
( 1 2 1 1 ) 0.437279
( 1 2 1 2 ) 0.177267
( 1 2 2 1 ) 0.177267
( 1 2 2 2 ) 0.311795
( 2 1 1 1 ) 0.437279
( 2 1 1 2 ) 0.177267
( 2 1 2 1 ) 0.177267
( 2 1 2 2 ) 0.311795
( 2 2 1 1 ) 0.605703
( 2 2 1 2 ) 0.311795
( 2 2 2 1 ) 0.311795
( 2 2 2 2 ) 0.774608
THE P ARRAY
1 2
1 0.0000000000E+00 0.0000000000E+00
2 0.0000000000E+00 0.0000000000E+00
START OF ITERATION NUMBER = 1
THE G ARRAY
1 2
1 0.0000000000E+00 0.0000000000E+00
2 0.0000000000E+00 0.0000000000E+00
THE F ARRAY
1 2
1 -0.2652744703E+01 -0.1347205024E+01
2 -0.1347205024E+01 -0.1731828436E+01
ELECTRONIC ENERGY = 0.000000000000E+00
THE F' ARRAY
1 2
1 -0.2439732411E+01 -0.5158386047E+00
2 -0.5158386047E+00 -0.1538667186E+01
THE C' ARRAY
1 2
1 0.9104452570E+00 0.4136295856E+00
2 0.4136295856E+00 -0.9104452570E+00
THE E ARRAY
1 2
1 -0.2674085994E+01 0.0000000000E+00
2 0.0000000000E+00 -0.1304313603E+01
THE C ARRAY
1 2
1 0.9291467304E+00 -0.6258569539E+00
2 0.1398330503E+00 0.1111511265E+01
THE P ARRAY
1 2
1 0.1726627293E+01 0.2598508430E+00
2 0.2598508430E+00 0.3910656393E-01
DELTA(CONVERGENCE OF DENSITY MATRIX) = 0.882867
START OF ITERATION NUMBER = 2
THE G ARRAY
1 2
1 0.1262330044E+01 0.3740040563E+00
2 0.3740040563E+00 0.9889530699E+00
THE F ARRAY
1 2
1 -0.1390414659E+01 -0.9732009679E+00
2 -0.9732009679E+00 -0.7428753661E+00
ELECTRONIC ENERGY = -0.414186268681E+01
THE F' ARRAY
1 2
1 -0.1406043275E+01 -0.3627102456E+00
2 -0.3627102456E+00 -0.1701365815E+00
THE C' ARRAY
1 2
1 0.9649913726E+00 0.2622816249E+00
2 0.2622816249E+00 -0.9649913726E+00
THE E ARRAY
1 2
1 -0.1504626781E+01 0.0000000000E+00
2 0.0000000000E+00 -0.7155307568E-01
THE C ARRAY
1 2
1 0.8167630145E+00 -0.7667520795E+00
2 0.3162609186E+00 0.1074704427E+01
THE P ARRAY
1 2
1 0.1334203644E+01 0.5166204425E+00
2 0.5166204425E+00 0.2000419373E+00
DELTA(CONVERGENCE OF DENSITY MATRIX) = 0.279176
START OF ITERATION NUMBER = 3
THE G ARRAY
1 2
1 0.1201346300E+01 0.3038061741E+00
2 0.3038061741E+00 0.9284329600E+00
THE F ARRAY
1 2
1 -0.1451398403E+01 -0.1043398850E+01
2 -0.1043398850E+01 -0.8033954759E+00
ELECTRONIC ENERGY = -0.422649172562E+01
THE F' ARRAY
1 2
1 -0.1496305530E+01 -0.3629699437E+00
2 -0.3629699437E+00 -0.1529380263E+00
THE C' ARRAY
1 2
1 0.9694747516E+00 0.2451911622E+00
2 0.2451911622E+00 -0.9694747516E+00
THE E ARRAY
1 2
1 -0.1588104746E+01 0.0000000000E+00
2 0.0000000000E+00 -0.6113881008E-01
THE C ARRAY
1 2
1 0.8030885047E+00 -0.7810630108E+00
2 0.3351994916E+00 0.1068948958E+01
THE P ARRAY
1 2
1 0.1289902293E+01 0.5383897171E+00
2 0.5383897171E+00 0.2247173984E+00
DELTA(CONVERGENCE OF DENSITY MATRIX) = 0.029662
START OF ITERATION NUMBER = 4
THE G ARRAY
1 2
1 0.1194670199E+01 0.2971625826E+00
2 0.2971625826E+00 0.9218705199E+00
THE F ARRAY
1 2
1 -0.1458074504E+01 -0.1050042442E+01
2 -0.1050042442E+01 -0.8099579160E+00
ELECTRONIC ENERGY = -0.422752275334E+01
THE F' ARRAY
1 2
1 -0.1505447474E+01 -0.3630336096E+00
2 -0.3630336096E+00 -0.1528937446E+00
THE C' ARRAY
1 2
1 0.9698136474E+00 0.2438472663E+00
2 0.2438472663E+00 -0.9698136474E+00
THE E ARRAY
1 2
1 -0.1596727643E+01 0.0000000000E+00
2 0.0000000000E+00 -0.6161357601E-01
THE C ARRAY
1 2
1 0.8020052055E+00 -0.7821753152E+00
2 0.3366806982E+00 0.1068483355E+01
THE P ARRAY
1 2
1 0.1286424699E+01 0.5400393450E+00
2 0.5400393450E+00 0.2267077850E+00
DELTA(CONVERGENCE OF DENSITY MATRIX) = 0.002318
START OF ITERATION NUMBER = 5
THE G ARRAY
1 2
1 0.1194147845E+01 0.2966515832E+00
2 0.2966515832E+00 0.9213575914E+00
THE F ARRAY
1 2
1 -0.1458596858E+01 -0.1050553441E+01
2 -0.1050553441E+01 -0.8104708445E+00
ELECTRONIC ENERGY = -0.422752909612E+01
THE F' ARRAY
1 2
1 -0.1506156505E+01 -0.3630388891E+00
2 -0.3630388891E+00 -0.1529058377E+00
THE C' ARRAY
1 2
1 0.9698390734E+00 0.2437461212E+00
2 0.2437461212E+00 -0.9698390734E+00
THE E ARRAY
1 2
1 -0.1597397746E+01 0.0000000000E+00
2 0.0000000000E+00 -0.6166459619E-01
THE C ARRAY
1 2
1 0.8019236265E+00 -0.7822589536E+00
2 0.3367921305E+00 0.1068448236E+01
THE P ARRAY
1 2
1 0.1286163006E+01 0.5401631334E+00
2 0.5401631334E+00 0.2268578784E+00
DELTA(CONVERGENCE OF DENSITY MATRIX) = 0.000174
START OF ITERATION NUMBER = 6
THE G ARRAY
1 2
1 0.1194108547E+01 0.2966131916E+00
2 0.2966131916E+00 0.9213190058E+00
THE F ARRAY
1 2
1 -0.1458636156E+01 -0.1050591833E+01
2 -0.1050591833E+01 -0.8105094301E+00
ELECTRONIC ENERGY = -0.422752913203E+01
THE F' ARRAY
1 2
1 -0.1506209810E+01 -0.3630392881E+00
2 -0.3630392881E+00 -0.1529068392E+00
THE C' ARRAY
1 2
1 0.9698409800E+00 0.2437385353E+00
2 0.2437385353E+00 -0.9698409800E+00
THE E ARRAY
1 2
1 -0.1597448132E+01 0.0000000000E+00
2 0.0000000000E+00 -0.6166851652E-01
THE C ARRAY
1 2
1 0.8019175078E+00 -0.7822652261E+00
2 0.3368004878E+00 0.1068445602E+01
THE P ARRAY
1 2
1 0.1286143379E+01 0.5401724156E+00
2 0.5401724156E+00 0.2268691372E+00
DELTA(CONVERGENCE OF DENSITY MATRIX) = 0.000013
CALCULATION CONVERGED
ELECTRONIC ENERGY = -0.422752913203E+01
TOTAL ENERGY = -0.286066199152E+01
THE PS ARRAY
1 2
1 0.1529637121E+01 0.1119927796E+01
2 0.6424383099E+00 0.4703628793E+00