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FM Towns: Free Software Collection 4
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FM Towns Free Software Collection 4 - Disc 1.iso
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nicl2n2.ehm
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1991-10-18
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31KB
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423 lines
<<<<<< EXTENDED HUCKEL CALCULATION >>>>>>
OPTIONS USED IN THIS RUN
ZMATRIX WEIGHTED PRINTS PRINTH PARAMETER
******************************************************************************
* NiCl2(NH3)2 *
******************************************************************************
CHARGE OF MOLECULE = 0
MOLECULAR GEOMETRY IN Z-MATRIX (ANGSTROMS AND DEGREES)
CENTER ATOM N1 LENGTH N2 ALPHA N3 BETA
1 N1
2 NI1 N1 1.900000
3 N2 NI1 1.900000 N1 90.00000
4 H1 N1 1.040000 NI1 109.4711 N2 179.9999
5 H2 N1 1.039992 NI1 109.4713 N2 59.99621
6 H3 N1 1.039992 NI1 109.4713 N2 300.0037
7 CL1 NI1 2.140000 N1 89.99999 N2 179.9999
8 CL2 NI1 2.140000 N1 180.0000 N2 0.000000
9 H4 N2 1.040000 NI1 109.4712 N1 179.9999
10 H5 N2 1.039992 NI1 109.4713 N1 59.99621
11 H6 N2 1.039992 NI1 109.4713 N1 300.0037
MOLECULAR GEOMETRY IN CARTESIAN COORDINATE (ANGSTROM)
NUMBER ATOMIC ATOMIC X Y Z
OF ATOM SYMBOL NUMBER
1 N 7 .000000 .000000 .000000
2 NI 28 .000000 .000000 1.900000
3 N 7 1.900000 .000000 1.900000
4 H 1 -.980522 .000000 -.346665
5 H 1 .490313 -.849117 -.346665
6 H 1 .490311 .849118 -.346665
7 CL 17 -2.140000 .000000 1.900000
8 CL 17 .000000 .000000 4.040000
9 H 1 2.246666 .000000 2.880521
10 H 1 2.246665 .849117 1.409687
11 H 1 2.246665 -.849118 1.409689
INTERATOMIC DISTANCES (ANGSTROMS)
1 2 3 4 5 6 7 8 9 10
1 N .000
2 NI 1.900 .000
3 N 2.687 1.900 .000
4 H 1.040 2.451 3.653 .000
5 H 1.040 2.451 2.785 1.698 .000
6 H 1.040 2.451 2.785 1.698 1.698 .000
7 CL 2.862 2.140 4.040 2.528 3.562 3.562 .000
8 CL 4.040 2.140 2.862 4.495 4.495 4.495 3.026 .000
9 H 3.653 2.451 1.040 4.564 3.771 3.771 4.495 2.528 .000
10 H 2.785 2.451 1.040 3.771 3.009 2.484 4.495 3.562 1.698 .000
11 H 2.785 2.451 1.040 3.771 2.484 3.009 4.495 3.562 1.698 1.698
11
11 H .000
INPUT ATOMIC PARAMETERS
S ORBITAL P ORBITAL D ORBITAL
ATOM N EXP COUL N EXP COUL N EXP1 COUL EXP2 C1 C2
NI 4 2.1000 -9.1700 4 2.1000 -5.1500 3 5.7500 -13.4900 2.3000 .57980 .57820
OVERLAP MATRIX
1 2 3 4 5 6 7 8 9 10
1 1.000
2 .000 1.000
3 .000 .000 1.000
4 .000 .000 .000 1.000
5 .223 .000 .000 .216 1.000
6 .000 .106 .000 .000 .000 1.000
7 .000 .000 .106 .000 .000 .000 1.000
8 -.313 .000 .000 -.286 .000 .000 .000 1.000
9 .000 .000 .000 .000 .000 .000 .000 .000 1.000
10 .090 .000 .000 .105 .000 .000 .000 .000 .000 1.000
11 .000 .000 .000 .000 .000 .000 .000 .000 .000 .000
12 .000 -.053 .000 .000 .000 .000 .000 .000 .000 .000
13 .000 .000 -.053 .000 .000 .000 .000 .000 .000 .000
14 .019 .019 .000 .019 .223 .313 .000 .000 .078 -.045
15 -.019 -.016 .000 -.021 -.216 -.286 .000 .000 -.091 .052
16 .000 .000 .006 .000 .000 .000 .106 .000 .000 .000
17 -.019 -.021 .000 -.016 .000 .000 .000 .106 .000 .000
18 .465 -.408 .000 -.144 .096 -.053 .000 -.122 .004 .023
19 .465 .204 -.354 -.144 .096 .027 -.046 -.122 -.002 .023
20 .465 .204 .354 -.144 .096 .027 .046 -.122 -.002 .023
21 .023 -.024 .000 .021 .216 -.290 .000 .000 .064 -.037
22 .026 -.023 .000 .027 .249 -.319 .000 .000 .085 -.049
23 .000 .000 .007 .000 .000 .000 .104 .000 .000 .000
24 -.023 .027 .000 -.017 .000 .000 .000 .104 .000 .000
25 .001 .000 .000 .002 .216 .000 .000 .290 .000 .074
26 .000 .000 .000 .000 .000 .104 .000 .000 .000 .000
27 .000 .000 .000 .000 .000 .000 .104 .000 .000 .000
28 -.002 .000 .000 -.003 -.249 .000 .000 -.319 .000 -.098
29 .003 .002 .000 .003 .096 .122 .000 .053 .022 -.008
30 .020 .020 .008 .013 .096 .122 .046 -.027 .019 -.013
31 .020 .020 -.008 .013 .096 .122 -.046 -.027 .019 -.013
11 12 13 14 15 16 17 18 19 20
11 1.000
12 .000 1.000
13 .000 .000 1.000
14 .000 .000 .000 1.000
15 .000 .000 .000 .000 1.000
16 .053 .000 .000 .000 .000 1.000
17 .000 .053 .000 .000 .000 .000 1.000
18 .000 .019 .000 .003 -.003 .000 -.002 1.000
19 -.004 -.010 .016 .020 -.013 -.008 -.020 .169 1.000
20 .004 -.010 -.016 .020 -.013 .008 -.020 .169 .169 1.000
21 .000 .000 .000 .001 -.002 .000 .000 .056 .007 .007
22 .000 .000 .000 .002 -.003 .000 .000 .034 .007 .007
23 -.047 .000 .000 .000 .000 .000 .000 .000 -.002 .002
24 .000 -.047 .000 .000 .000 .000 .000 -.067 -.006 -.006
25 .000 .000 .000 .023 -.021 .000 .024 .000 .000 .000
26 .000 .047 .000 .023 -.017 .000 .027 .000 .000 .000
27 .000 .000 .047 .000 .000 .007 .000 .000 .000 .000
28 .000 .000 .000 -.026 .027 .000 -.023 -.001 -.001 -.001
29 .000 .019 .000 .465 .144 .000 .408 .000 .004 .004
30 .016 -.010 -.004 .465 .144 .354 -.204 .004 .016 .044
31 -.016 -.010 .004 .465 .144 -.354 -.204 .004 .044 .016
21 22 23 24 25 26 27 28 29 30
21 1.000
22 .000 1.000
23 .000 .000 1.000
24 .000 .000 .000 1.000
25 .029 .030 .000 .030 1.000
26 -.030 -.026 .000 -.035 .000 1.000
27 .000 .000 .009 .000 .000 .000 1.000
28 -.030 -.035 .000 -.026 .000 .000 .000 1.000
29 .000 .001 .000 .000 .056 .067 .000 -.034 1.000
30 .000 .001 .000 .000 .007 .006 .002 -.007 .169 1.000
31 .000 .001 .000 .000 .007 .006 -.002 -.007 .169 .169
31
31 1.000
HUCKEL MATRIX
1 2 3 4 5 6 7 8 9 10
1 -26.000
2 .000 -13.400
3 .000 .000 -13.400
4 .000 .000 .000 -13.400
5 -7.611 .000 .000 -4.356 -9.170
6 .000 -1.884 .000 .000 .000 -5.150
7 .000 .000 -1.884 .000 .000 .000 -5.150
8 9.995 .000 .000 5.087 .000 .000 .000 -5.150
9 .000 .000 .000 .000 .000 .000 .000 .000 -13.490
10 -3.262 .000 .000 -2.461 .000 .000 .000 .000 .000 -13.490
11 .000 .000 .000 .000 .000 .000 .000 .000 .000 .000
12 .000 1.244 .000 .000 .000 .000 .000 .000 .000 .000
13 .000 .000 1.244 .000 .000 .000 .000 .000 .000 .000
14 -.857 -.685 .000 -.685 -7.611 -9.995 .000 .000 -2.825 1.631
15 .685 .367 .000 .502 4.356 5.087 .000 .000 2.132 -1.231
16 .000 .000 -.135 .000 .000 .000 -1.884 .000 .000 .000
17 .685 .502 .000 .367 .000 .000 .000 -1.884 .000 .000
18 -16.960 9.645 .000 3.410 -1.953 .963 .000 2.207 -.098 -.540
19 -16.960 -4.823 8.353 3.410 -1.953 -.482 .834 2.207 .049 -.540
20 -16.960 -4.823 -8.353 3.410 -1.953 -.482 -.834 2.207 .049 -.540
21 -1.151 .965 .000 -.856 -8.365 10.504 .000 .000 -2.619 1.512
22 -.976 .571 .000 -.665 -5.423 6.248 .000 .000 -2.130 1.230
23 .000 .000 -.178 .000 .000 .000 -2.045 .000 .000 .000
24 .867 -.665 .000 .413 .000 .000 .000 -2.045 .000 .000
25 -.062 .000 .000 -.076 -8.365 .000 .000 -10.504 .000 -3.024
26 .000 -.007 .000 .000 .000 -2.045 .000 .000 .000 .000
27 .000 .000 -.007 .000 .000 .000 -2.045 .000 .000 .000
28 .073 .000 .000 .072 5.423 .000 .000 6.248 .000 2.459
29 -.111 -.057 .000 -.073 -1.953 -2.207 .000 -.963 -.517 .185
30 -.731 -.477 -.180 -.299 -1.953 -2.207 -.834 .482 -.443 .312
31 -.731 -.477 .180 -.299 -1.953 -2.207 .834 .482 -.443 .312
11 12 13 14 15 16 17 18 19 20
11 -13.490
12 .000 -13.490
13 .000 .000 -13.490
14 .000 .000 .000 -26.000
15 .000 .000 .000 .000 -13.400
16 -1.244 .000 .000 .000 .000 -13.400
17 .000 -1.244 .000 .000 .000 .000 -13.400
18 .000 -.451 .000 -.111 .073 .000 .057 -13.600
19 .085 .225 -.390 -.731 .299 .180 .477 -4.027 -13.600
20 -.085 .225 .390 -.731 .299 -.180 .477 -4.027 -4.028 -13.600
21 .000 .000 .000 -.062 .076 .000 .000 -2.308 -.285 -.285
22 .000 .000 .000 -.073 .072 .000 .000 -.861 -.179 -.179
23 1.168 .000 .000 .000 .000 -.007 .000 .000 .058 -.058
24 .000 1.168 .000 .000 .000 .000 -.007 1.668 .153 .153
25 .000 .000 .000 -1.151 .856 .000 -.965 -.037 -.037 -.037
26 .000 -1.168 .000 -.867 .413 .000 -.665 .007 -.003 -.003
27 .000 .000 -1.168 .000 .000 -.178 .000 .000 .006 -.006
28 .000 .000 .000 .976 -.665 .000 .571 .031 .031 .031
29 .000 -.451 .000 -16.960 -3.410 .000 -9.645 -.017 -.088 -.088
30 -.390 .225 .085 -16.960 -3.410 -8.353 4.823 -.088 -.390 -1.040
31 .390 .225 -.085 -16.960 -3.410 8.353 4.823 -.088 -1.040 -.390
21 22 23 24 25 26 27 28 29 30
21 -30.000
22 .000 -15.000
23 .000 .000 -15.000
24 .000 .000 .000 -15.000
25 -1.539 -1.244 .000 -1.244 -30.000
26 1.244 .670 .000 .911 .000 -15.000
27 .000 .000 -.241 .000 .000 .000 -15.000
28 1.244 .911 .000 .670 .000 .000 .000 -15.000
29 -.037 -.031 .000 -.007 -2.307 -1.668 .000 .861 -13.600
30 -.037 -.031 -.006 .003 -.285 -.153 -.058 .179 -4.027 -13.600
31 -.037 -.031 .006 .003 -.285 -.153 .058 .179 -4.027 -4.028
31
31 -13.600
RESULT OF CALCULATION
TOTAL ELECTRONIC ENERGY (SUM OF ONE-ELECTRON ENERGIES) = -714.234 EV.
MOLECULAR ORBITAL COEFFICIENTS
( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8) ( 9) ( 10)
EIGENVALUE -31.090 -29.699 -28.633 -28.138 -16.819 -16.655 -16.397 -16.377 -15.905 -15.440
1 N S .102 -.141 .508 -.504 .003 .000 .000 .008 -.014 .019
2 PX -.002 .004 .004 .001 -.404 .000 .000 .427 .024 -.094
3 PY .000 .000 .000 .000 .000 .435 -.452 .000 .000 .000
4 PZ .007 -.004 .013 -.010 -.018 .000 .000 -.037 -.179 .149
5 NI S .097 .000 .000 .000 -.016 .000 .000 .000 -.151 .000
6 PX -.041 .052 .017 -.018 .009 .000 .000 -.002 .000 .029
7 PY .000 .000 .000 .000 .000 .016 .000 .000 .000 .000
8 PZ .041 .052 -.017 -.018 -.009 .000 .000 -.002 .000 .029
9 DXY2 .025 -.026 .010 .031 .000 .000 .000 -.008 -.168 -.254
10 DZ2 .014 .045 .006 -.055 .000 .000 .000 .013 -.097 .440
11 DXY .000 .000 .000 .000 .000 .073 .082 .000 .000 .000
12 DXZ .000 .000 .000 .000 .167 .000 .000 .000 .036 .000
13 DYZ .000 .000 .000 .000 .000 -.073 .082 .000 .000 .000
14 N S .102 .141 .508 .504 .003 .000 .000 -.008 -.014 -.019
15 PX -.007 -.004 -.013 -.010 .018 .000 .000 -.037 .179 .149
16 PY .000 .000 .000 .000 .000 .435 .452 .000 .000 .000
17 PZ .002 .004 -.004 .001 .404 .000 .000 .427 -.024 -.094
18 H S .030 -.043 .104 -.113 .292 .000 .000 -.294 .029 .042
19 H S .014 -.023 .112 -.119 -.138 -.272 .268 .161 .046 -.052
20 H S .014 -.023 .112 -.119 -.138 .272 -.268 .161 .046 -.052
21 CL S .641 -.660 -.155 .206 -.022 .000 .000 .050 .101 .034
22 PX -.011 .028 .007 -.019 .030 .000 .000 -.139 -.568 -.520
23 PY .000 .000 .000 .000 .000 .009 -.046 .000 .000 .000
24 PZ .009 .013 -.009 .000 -.205 .000 .000 .145 -.130 .063
25 CL S .641 .660 -.155 -.206 -.022 .000 .000 -.050 .101 -.034
26 PX -.009 .013 .009 .000 .205 .000 .000 .145 .130 .063
27 PY .000 .000 .000 .000 .000 .009 .046 .000 .000 .000
28 PZ .011 .028 -.007 -.019 -.030 .000 .000 -.139 .568 -.520
29 H S .030 .043 .104 .113 .292 .000 .000 .294 .029 -.042
30 H S .014 .023 .112 .119 -.138 .272 .268 -.161 .046 .052
31 H S .014 .023 .112 .119 -.138 -.272 -.268 -.161 .046 .052
( 11) ( 12) ( 13) ( 14) ( 15) ( 16) ( 17) ( 18) ( 19) ( 20)
EIGENVALUE -15.380 -15.258 -15.018 -14.764 -14.431 -14.242 -13.254 -13.252 -13.204 -13.161
1 N S -.008 .000 .000 .044 .072 .050 .000 .000 .024 .011
2 PX -.155 .000 .000 .125 -.101 -.055 .000 .000 -.020 .034
3 PY .000 .004 .049 .000 .000 .000 .057 .047 .000 .000
4 PZ -.240 .000 .000 .396 .448 .267 .000 .000 .170 .041
5 NI S -.093 .000 .000 .000 .064 .000 .000 .000 .201 .023
6 PX -.038 .000 .000 -.093 .120 -.078 .000 .000 .032 .009
7 PY .000 .060 .000 .000 .000 .000 -.020 .000 .000 .000
8 PZ .038 .000 .000 -.093 -.120 -.078 .000 .000 -.032 -.009
9 DXY2 -.097 .000 .000 -.157 .189 -.064 .000 .000 -.810 -.077
10 DZ2 -.056 .000 .000 .272 .109 .112 .000 .000 -.468 -.044
11 DXY .000 -.170 .185 .000 .000 .000 -.684 .678 .000 .000
12 DXZ -.174 .000 .000 .000 -.120 .000 .000 .000 -.106 .959
13 DYZ .000 .170 .185 .000 .000 .000 .684 .678 .000 .000
14 N S -.008 .000 .000 -.044 .072 -.050 .000 .000 .024 .011
15 PX .240 .000 .000 .396 -.448 .267 .000 .000 -.170 -.041
16 PY .000 .004 -.049 .000 .000 .000 .057 -.047 .000 .000
17 PZ .155 .000 .000 .125 .101 -.055 .000 .000 .020 -.034
18 H S .133 .000 .000 -.133 .013 -.017 .000 .000 -.004 -.068
19 H S -.004 -.003 -.035 -.013 -.092 -.039 -.052 -.048 -.023 .028
20 H S -.004 .003 .035 -.013 -.092 -.039 .052 .048 -.023 .028
21 CL S -.015 .000 .000 -.011 -.007 .016 .000 .000 -.006 -.004
22 PX .004 .000 .000 .207 -.307 .238 .000 .000 .048 -.017
23 PY .000 .668 -.673 .000 .000 .000 -.198 .224 .000 .000
24 PZ .564 .000 .000 -.379 .250 .593 .000 .000 .000 .218
25 CL S -.015 .000 .000 .011 -.007 -.016 .000 .000 -.006 -.004
26 PX -.564 .000 .000 -.379 -.250 .593 .000 .000 .000 -.218
27 PY .000 .668 .673 .000 .000 .000 -.198 -.224 .000 .000
28 PZ -.004 .000 .000 .207 .307 .238 .000 .000 -.048 .017
29 H S .133 .000 .000 .133 .013 .017 .000 .000 -.004 -.068
30 H S -.004 .003 -.035 .013 -.092 .039 .052 -.048 -.023 .028
31 H S -.004 -.003 .035 .013 -.092 .039 -.052 .048 -.023 .028
( 21) ( 22) ( 23) ( 24) ( 25) ( 26) ( 27) ( 28) ( 29) ( 30)
EIGENVALUE -10.061 -4.444 .868 .931 1.260 1.704 1.904 6.936 10.616 24.670
1 N S -.098 .000 .000 -.021 -.017 .000 -.063 -.180 -.056 .916
2 PX .019 .000 .000 -.689 .693 .000 .149 -.196 .133 .023
3 PY .000 .008 .729 .000 .000 -.715 .000 .000 .000 .000
4 PZ -.457 .000 .000 .120 .099 .000 .577 .406 .107 -.045
5 NI S .000 .000 .000 -.070 .000 .000 -.930 .000 .732 -.347
6 PX -.015 .000 .000 -.153 .162 .000 -.396 .765 -.708 -.327
7 PY .000 1.009 -.155 .000 .000 .000 .000 .000 .000 .000
8 PZ -.015 .000 .000 .153 .162 .000 .396 .765 .708 .327
9 DXY2 -.410 .000 .000 .000 -.004 .000 -.131 -.034 .101 -.075
10 DZ2 .709 .000 .000 .000 .006 .000 -.076 .059 .058 -.043
11 DXY .000 -.008 -.025 .000 .000 -.037 .000 .000 .000 .000
12 DXZ .000 .000 .000 -.066 .000 .000 .013 .000 .008 -.002
13 DYZ .000 .008 .025 .000 .000 -.037 .000 .000 .000 .000
14 N S .098 .000 .000 -.021 .017 .000 -.063 .180 -.056 .916
15 PX -.457 .000 .000 -.120 .099 .000 -.577 .406 -.107 .045
16 PY .000 .008 .729 .000 .000 .715 .000 .000 .000 .000
17 PZ .019 .000 .000 .689 .693 .000 -.149 -.196 -.133 -.023
18 H S -.020 .000 .000 -.619 .718 .000 .349 .092 .171 -.437
19 H S -.023 .106 .574 .385 -.295 -.608 .180 .322 .026 -.414
20 H S -.023 -.106 -.574 .385 -.295 .607 .180 .322 .026 -.414
21 CL S .119 .000 .000 -.015 .034 .000 .077 .267 -.407 -.003
22 PX .310 .000 .000 -.037 .065 .000 .122 .314 -.462 -.017
23 PY .000 -.148 .015 .000 .000 .001 .000 .000 .000 .000
24 PZ .011 .000 .000 -.048 .029 .000 -.016 -.046 -.032 -.047
25 CL S -.119 .000 .000 -.015 -.034 .000 .077 -.267 -.407 -.003
26 PX .011 .000 .000 .048 .029 .000 .016 -.046 .032 .047
27 PY .000 -.148 .015 .000 .000 -.001 .000 .000 .000 .000
28 PZ .310 .000 .000 .037 .065 .000 -.122 .314 .462 .017
29 H S .020 .000 .000 -.619 -.718 .000 .349 -.092 .171 -.437
30 H S .023 -.106 -.574 .385 .295 -.608 .180 -.322 .026 -.414
31 H S .023 .106 .574 .385 .295 .607 .180 -.322 .026 -.414
( 31)
EIGENVALUE 25.000
1 N S -.880
2 PX .044
3 PY .000
4 PZ .104
5 NI S .000
6 PX -.420
7 PY .000
8 PZ -.420
9 DXY2 -.031
10 DZ2 .054
11 DXY .000
12 DXZ .000
13 DYZ .000
14 N S .880
15 PX .104
16 PY .000
17 PZ .044
18 H S .449
19 H S .437
20 H S .437
21 CL S -.152
22 PX -.149
23 PY .000
24 PZ .052
25 CL S .152
26 PX .052
27 PY .000
28 PZ -.149
29 H S -.449
30 H S -.437
31 H S -.437
REDUCED OVERLAP POPULATION MATRIX
1 2 3 4 5 6 7 8 9 10
1 N 3.876
2 NI .374 9.077
3 N .003 .374 3.876
4 H .718 -.024 .000 .482
5 H .715 -.018 -.002 -.043 .481
6 H .715 -.018 -.002 -.043 -.043 .481
7 CL -.011 .361 -.002 -.005 .000 .000 7.479
8 CL -.002 .361 -.011 .000 .000 .000 -.020 7.479
9 H .000 -.024 .718 .000 .000 .000 .000 -.005 .482
10 H -.002 -.018 .715 .000 .000 .000 .000 .000 -.043 .481
11 H -.002 -.018 .715 .000 .000 .000 .000 .000 -.043 -.043
11
11 H .481
GROSS ATOMIC POPULATIONS
ATOM CHARGE NET CHG. ATOMIC ORBITAL OCCUPATION
S PX PY PZ DX2-Y2 DZ2 DXY DXZ DYZ
1 N 5.130 -.130 1.445 1.158 1.149 1.377
2 NI 9.753 .247 .387 .229 .031 .229 1.702 1.182 1.998 1.996 1.998
3 N 5.130 -.130 1.445 1.377 1.149 1.158
4 H .784 .216 .784
5 H .785 .215 .785
6 H .785 .215 .785
7 CL 7.640 -.640 1.912 1.743 1.987 1.998
8 CL 7.640 -.640 1.912 1.998 1.987 1.743
9 H .784 .216 .784
10 H .785 .215 .785
11 H .785 .215 .785