1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
|
$DATA
water
C1 0
O 8.0 0.0000000000 0.0000000000 0.0000000000
N31 6
D 1
1 0.8000000000 1.00000000
H 1.0 0.9900000000 0.0000000000 0.0000000000
N31 6
P 1
1 1.1000000000 1.00000000
H 1.0 -0.2728810000 0.9516490000 0.0000000000
N31 6
P 1
1 1.1000000000 1.00000000
$END
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Aug 14 12:30:23 2017
water
E(RHF)= -76.0191614048, E(NUC)= 8.8870072224, 11 ITERS
$VEC
1 1 9.94703978E-01 2.10018269E-02 8.57511465E-04 1.13795641E-03 0.00000000E+00
1 2 4.10213046E-03-1.77418470E-04-2.35442070E-04 0.00000000E+00-3.84952221E-03
1 3-3.84737095E-03-3.85182157E-03 4.33092701E-06 0.00000000E+00 0.00000000E+00
1 4 1.52097448E-04-2.91139051E-04 3.08741745E-04-5.41909617E-06 0.00000000E+00
1 5 1.52097201E-04-2.91139173E-04-9.03100145E-05 2.95288126E-04 0.00000000E+00
2 1-2.11346508E-01 4.77200851E-01 4.61031622E-02 6.11809875E-02-0.00000000E+00
2 2 4.35551364E-01 2.02391962E-02 2.68583239E-02-0.00000000E+00 7.95892611E-03
2 3 8.23344446E-03 1.26345858E-03 5.52730697E-04-0.00000000E+00-0.00000000E+00
2 4 1.35166396E-01 1.46048166E-02-2.38302339E-02 1.99195030E-03-0.00000000E+00
2 5 1.35166423E-01 1.46048157E-02 8.48328957E-03-2.23580379E-02-0.00000000E+00
3 1-9.34297483E-09 2.08831382E-08 3.96611941E-01-2.98868571E-01-0.00000000E+00
3 2 4.59673478E-08 2.25599881E-01-1.70001721E-01-0.00000000E+00 2.77285711E-02
3 3-2.77285723E-02 5.97588632E-10 9.18107061E-03-0.00000000E+00-0.00000000E+00
3 4 2.36616656E-01 1.38337417E-01-2.04075077E-02-7.29255278E-03-0.00000000E+00
3 5-2.36616678E-01-1.38337412E-01 1.38497881E-03 2.16270560E-02-0.00000000E+00
4 1 7.08994311E-02-1.58078177E-01 3.32321835E-01 4.41005943E-01 0.00000000E+00
4 2-3.27468001E-01 2.36991370E-01 3.14498151E-01 0.00000000E+00 1.37158085E-02
4 3 2.35891010E-02-9.24006862E-03 1.98794770E-02 0.00000000E+00 0.00000000E+00
4 4 1.44884984E-01 1.00260538E-01-8.62926734E-03 1.31750481E-02 0.00000000E+00
4 5 1.44884956E-01 1.00260505E-01 1.50432183E-02-4.66344421E-03 0.00000000E+00
5 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.39574251E-01
5 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.00950100E-01 0.00000000E+00
5 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.60070661E-02 2.12420971E-02
5 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.95448873E-02
5 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.95448893E-02
6 1-9.98636983E-02 6.19186453E-02 1.36331880E-01 1.80918443E-01 0.00000000E+00
6 2 1.35249376E+00 3.06739922E-01 4.07057509E-01 0.00000000E+00-4.78782869E-02
6 3-4.46567540E-02-6.84483702E-02 6.48642723E-03 0.00000000E+00 0.00000000E+00
6 4-6.31726522E-02-1.01629277E+00 3.16219608E-03 4.80701944E-05 0.00000000E+00
6 5-6.31726262E-02-1.01629259E+00-8.25409511E-04 3.05294831E-03 0.00000000E+00
7 1 1.23700856E-08-1.16831258E-09 2.70272787E-01-2.03665162E-01-0.00000000E+00
7 2-2.44889789E-07 6.71857607E-01-5.06281073E-01-0.00000000E+00 2.72186950E-02
7 3-2.72186845E-02 1.29233313E-08 9.01224990E-03-0.00000000E+00-0.00000000E+00
7 4-5.86342720E-02-1.34136867E+00 1.38799185E-02-3.12266201E-03-0.00000000E+00
7 5 5.86342675E-02 1.34136898E+00 6.82752364E-03-1.24815181E-02-0.00000000E+00
8 1 1.30852196E-08-1.49418273E-07-1.47890705E-01 1.11443412E-01 0.00000000E+00
8 2 3.20464192E-07-1.99511250E-01 1.50342666E-01 0.00000000E+00 2.26584928E-01
8 3-2.26584862E-01-8.52406815E-08 7.50233665E-02 0.00000000E+00 0.00000000E+00
8 4 7.76958371E-01-6.91246724E-01 1.04017062E-01 5.17556691E-02 0.00000000E+00
8 5-7.76957760E-01 6.91246098E-01-2.10798223E-02-1.14253316E-01 0.00000000E+00
9 1 4.33180855E-02-2.68331826E-01-2.70703886E-01-3.59236279E-01-0.00000000E+00
9 2 4.60251437E-01 1.51284131E-01 2.00760495E-01-0.00000000E+00 1.59845025E-01
9 3 9.74361829E-02-1.88440268E-01-1.25658155E-01-0.00000000E+00-0.00000000E+00
9 4 6.96192787E-01-6.22950522E-01 1.72354348E-01-6.06095989E-02-0.00000000E+00
9 5 6.96193414E-01-6.22950959E-01-1.05768971E-01 1.48971472E-01-0.00000000E+00
10 1-1.63014843E-02-8.79171553E-01 3.99011712E-01 5.29506538E-01-0.00000000E+00
10 2 1.62983478E+00-4.90564359E-01-6.51001167E-01-0.00000000E+00-3.14576977E-01
10 3-3.27596841E-01-3.29187863E-01-2.62149185E-02-0.00000000E+00-0.00000000E+00
10 4 2.74634869E-01-2.77873773E-01-6.19935146E-02-1.76880214E-02-0.00000000E+00
10 5 2.74634946E-01-2.77873677E-01 8.49391808E-05-6.44674974E-02-0.00000000E+00
11 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-9.62853703E-01
11 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.03553939E+00 0.00000000E+00
11 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.76625267E-03 1.16332074E-02
11 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.46223393E-04
11 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.46198846E-04
12 1-1.43941053E-09 9.26385664E-08-7.09069775E-01 5.34322313E-01 0.00000000E+00
12 2-2.61162922E-07 1.39468947E+00-1.05097382E+00 0.00000000E+00 8.88519400E-02
12 3-8.88519362E-02 4.60468043E-08 2.94193475E-02 0.00000000E+00 0.00000000E+00
12 4-1.39312429E-01-8.83414582E-01 2.05095080E-01-2.04122060E-02 0.00000000E+00
12 5 1.39312391E-01 8.83414748E-01 7.61533508E-02-1.91523702E-01 0.00000000E+00
13 1-8.01981135E-02-1.35899741E+00-2.72020308E-01-3.60983123E-01-0.00000000E+00
13 2 3.39382717E+00 6.36727454E-01 8.44965956E-01-0.00000000E+00-5.04023349E-01
13 3-4.31656724E-01-2.98195807E-01 1.45707204E-01-0.00000000E+00-0.00000000E+00
13 4-3.29370867E-01-7.28279983E-01 6.76002416E-02 9.99990824E-02-0.00000000E+00
13 5-3.29370845E-01-7.28280139E-01 7.74921224E-02 9.25450027E-02-0.00000000E+00
14 1-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00 2.64823189E-08
14 2-0.00000000E+00-0.00000000E+00-0.00000000E+00-1.90996295E-08-0.00000000E+00
14 3-0.00000000E+00-0.00000000E+00-0.00000000E+00 5.36986280E-01-4.04648138E-01
14 4-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00 3.61629208E-01
14 5-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-3.61629175E-01
15 1-2.72638753E-02-2.94340597E-01-4.49968994E-02-5.97129036E-02-0.00000000E+00
15 2 8.14010167E-01 2.94789943E-01 3.91199516E-01-0.00000000E+00-1.26626769E-01
15 3-4.16108490E-01 2.63424002E-01-5.82859675E-01-0.00000000E+00-0.00000000E+00
15 4-2.29049667E-01-1.30034906E-01-1.29578865E-02-3.14716970E-01-0.00000000E+00
15 5-2.29049673E-01-1.30034950E-01-2.98953675E-01-9.92036772E-02-0.00000000E+00
16 1-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-8.26801111E-03
16 2-0.00000000E+00-0.00000000E+00-0.00000000E+00-2.02069037E-01-0.00000000E+00
16 3-0.00000000E+00-0.00000000E+00-0.00000000E+00 4.72118450E-01 6.26522398E-01
16 4-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00 3.09219492E-01
16 5-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00 3.09219501E-01
17 1-4.47203653E-02-5.28672706E-01-1.36679916E-01-1.81379660E-01 0.00000000E+00
17 2 1.24859582E+00 3.56003789E-01 4.72429954E-01 0.00000000E+00 3.24521558E-01
17 3 2.01415502E-01-1.04977910E+00-2.47868673E-01 0.00000000E+00 0.00000000E+00
17 4-5.82693052E-01-6.48649957E-02-2.34484458E-01-5.61015659E-02 0.00000000E+00
17 5-5.82691596E-01-6.48646806E-02 1.06996555E-02-2.40865320E-01 0.00000000E+00
18 1 1.48042226E-07 1.72840373E-06-7.96116333E-02 5.99926148E-02-0.00000000E+00
18 2-4.11788277E-06 4.37853489E-01-3.29948705E-01-0.00000000E+00-2.36974976E-02
18 3 2.36957816E-02 3.42084082E-06-7.84522220E-03-0.00000000E+00-0.00000000E+00
18 4-1.90960144E-01-7.58182915E-02-6.36210275E-02 7.42230378E-01-0.00000000E+00
18 5 1.90963963E-01 7.58187474E-02-7.31013971E-01-1.43428425E-01-0.00000000E+00
19 1-2.81549336E-08-1.90658626E-07 2.88823295E-01-2.17644018E-01-0.00000000E+00
19 2 5.55664168E-07-3.14158685E-01 2.36735836E-01-0.00000000E+00-6.45418886E-01
19 3 6.45419026E-01-3.57193881E-07-2.13701633E-01-0.00000000E+00-0.00000000E+00
19 4 4.87991365E-01-2.04433168E-01 4.03200722E-01 9.34121443E-02-0.00000000E+00
19 5-4.87991812E-01 2.04433052E-01 2.13436955E-02-4.13329367E-01-0.00000000E+00
20 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.61784021E-03
20 2 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.99445238E-01 0.00000000E+00
20 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.31305066E-01-5.72354551E-01
20 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.45172828E-01
20 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.45166485E-01
21 1-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-2.09436710E-08
21 2-0.00000000E+00-0.00000000E+00-0.00000000E+00-1.84840171E-06-0.00000000E+00
21 3-0.00000000E+00-0.00000000E+00-0.00000000E+00 6.97598077E-01-5.25681986E-01
21 4-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00-6.93733324E-01
21 5-0.00000000E+00-0.00000000E+00-0.00000000E+00-0.00000000E+00 6.93740219E-01
22 1 1.13014977E-02-1.40195221E-01-1.40811704E-02-1.86863752E-02 0.00000000E+00
22 2 1.89577028E-01 2.70624117E-01 3.59130309E-01 0.00000000E+00-1.35813889E-01
22 3 3.11783811E-01-4.43890168E-02 9.01219631E-01 0.00000000E+00 0.00000000E+00
22 4-8.74684169E-02-6.78367872E-02-1.48395959E-03-7.89216323E-01 0.00000000E+00
22 5-8.74684324E-02-6.78367716E-02-7.58234494E-01-2.18964053E-01 0.00000000E+00
23 1-2.29023787E-01 1.57098173E-01 2.51919663E-01 3.34308608E-01 0.00000000E+00
23 2 2.60457896E+00 4.73159075E-01 6.27902780E-01 0.00000000E+00-2.93988762E-02
23 3-1.54927769E-01-1.13116310E+00-2.52745958E-01 0.00000000E+00 0.00000000E+00
23 4-7.59476967E-01-5.23867743E-01 8.99680868E-01-5.97762959E-02 0.00000000E+00
23 5-7.59476518E-01-5.23867549E-01-3.05446252E-01 8.48351722E-01 0.00000000E+00
24 1 7.26207415E-08-1.83740025E-07 5.12164607E-01-3.85943923E-01-0.00000000E+00
24 2-8.16968566E-07 1.03408197E+00-7.79236892E-01-0.00000000E+00 1.20690281E+00
24 3-1.20690266E+00 3.37596110E-07 3.99611722E-01-0.00000000E+00-0.00000000E+00
24 4-1.11774723E+00-4.89859174E-01 1.03599729E+00 3.69697988E-02-0.00000000E+00
24 5 1.11774780E+00 4.89859472E-01 2.50022095E-01-1.00605517E+00-0.00000000E+00
25 1-4.06099701E-01 2.82672451E-01-2.36167785E-01-3.13405441E-01 0.00000000E+00
25 2 2.62256981E+00-4.38514140E-02-5.81929053E-02 0.00000000E+00-1.78270527E+00
25 3-1.67667700E+00-1.17411400E+00 2.13483991E-01 0.00000000E+00 0.00000000E+00
25 4 5.75993698E-01-2.86666974E-01-5.82084626E-01-4.51959656E-02 0.00000000E+00
25 5 5.75993976E-01-2.86666990E-01 1.16999170E-01-5.71993493E-01 0.00000000E+00
$END
POPULATION ANALYSIS
O 8.68678 -0.68678 8.47578 -0.47578
H 0.65661 0.34339 0.76245 0.23755
H 0.65661 0.34339 0.76177 0.23823
MOMENTS AT POINT 1 X,Y,Z= 0.075831 0.100631 0.000000
DIPOLE 1.314552 1.744469 0.000000
----- TOP OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----
water
GAUSSIAN 5 MOL ORBITALS 42 PRIMITIVES 3 NUCLEI
O 1 (CENTRE 1) 0.00000000 0.00000000 0.00000000 CHARGE = 8.0
H 2 (CENTRE 2) 1.87082873 0.00000000 0.00000000 CHARGE = 1.0
H 3 (CENTRE 3) -0.51567032 1.79835585 0.00000000 CHARGE = 1.0
CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3
CENTRE ASSIGNMENTS 3 3
TYPE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 1 2
TYPE ASSIGNMENTS 3 4 5 6 7 8 9 10 1 1 1 1 2 3 4 1 1 1 1 2
TYPE ASSIGNMENTS 3 4
EXPONENTS 5.4846717E+03 8.2523495E+02 1.8804696E+02 5.2964500E+01 1.6897570E+01
EXPONENTS 5.7996353E+00 1.5539616E+01 3.5999336E+00 1.0137618E+00 1.5539616E+01
EXPONENTS 3.5999336E+00 1.0137618E+00 1.5539616E+01 3.5999336E+00 1.0137618E+00
EXPONENTS 1.5539616E+01 3.5999336E+00 1.0137618E+00 2.7000582E-01 2.7000582E-01
EXPONENTS 2.7000582E-01 2.7000582E-01 8.0000000E-01 8.0000000E-01 8.0000000E-01
EXPONENTS 8.0000000E-01 8.0000000E-01 8.0000000E-01 1.8731137E+01 2.8253944E+00
EXPONENTS 6.4012169E-01 1.6127776E-01 1.1000000E+00 1.1000000E+00 1.1000000E+00
EXPONENTS 1.8731137E+01 2.8253944E+00 6.4012169E-01 1.6127776E-01 1.1000000E+00
EXPONENTS 1.1000000E+00 1.1000000E+00
MO 1 OCC NO = 2.00000000 ORB. ENERGY = -20.56547536
8.27318851E-01 1.52270833E+00 2.46402951E+00 3.23903576E+00 2.77810215E+00
9.49880307E-01 -1.29777421E-02 -5.79064323E-03 1.70998470E-02 2.67281545E-03
2.05926021E-03 9.04126150E-04 3.54694672E-03 2.73273124E-03 1.19981620E-03
0.00000000E+00 0.00000000E+00 0.00000000E+00 1.09508898E-03 -4.92215549E-05
-6.53191563E-05 0.00000000E+00 -4.28769380E-03 -4.28529767E-03 -4.29025488E-03
8.35523031E-06 0.00000000E+00 0.00000000E+00 3.26911333E-05 5.54503496E-05
6.31282631E-05 -5.28069901E-05 4.95765497E-04 -8.70177406E-06 0.00000000E+00
3.26910801E-05 5.54502594E-05 6.31281604E-05 -5.28070121E-05 -1.45016312E-04
4.74162199E-04 0.00000000E+00
MO 2 OCC NO = 2.00000000 ORB. ENERGY = -1.32288835
1.75781895E-01 3.23532524E-01 5.23536695E-01 6.88203640E-01 5.90268263E-01
2.01822744E-01 2.94878612E-01 1.31574262E-01 -3.88540558E-01 -1.43700987E-01
-1.10713864E-01 -4.86093496E-02 -1.90697728E-01 -1.46922319E-01 -6.45068118E-02
0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.16273118E-01 -5.61500000E-03
-7.45135762E-03 0.00000000E+00 -8.86485030E-03 -9.17061568E-03 -1.40727166E-03
-1.06632882E-03 0.00000000E+00 0.00000000E+00 -2.90520499E-02 -4.92777754E-02
-5.61010055E-02 -2.64903112E-03 3.82656636E-02 -3.19859639E-03 0.00000000E+00
-2.90520559E-02 -4.92777854E-02 -5.61010170E-02 -2.64903095E-03 -1.36221368E-02
3.59016685E-02 0.00000000E+00
MO 3 OCC NO = 2.00000000 ORB. ENERGY = -0.68874123
7.77077375E-09 1.43023719E-08 2.31439375E-08 3.04233537E-08 2.60939337E-08
8.92195910E-09 1.29043998E-08 5.75791804E-09 -1.70032091E-08 -1.23621732E+00
-9.52438800E-01 -4.18171934E-01 9.31556680E-01 7.17714202E-01 3.15115192E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.22712676E-08 -6.25886186E-02
4.71639118E-02 0.00000000E+00 -3.08847737E-02 3.08847751E-02 -6.65607989E-10
-1.77121340E-02 0.00000000E+00 0.00000000E+00 -5.08573072E-02 -8.62636188E-02
-9.82080810E-02 -2.50917306E-02 3.27695828E-02 1.17100979E-02 0.00000000E+00
5.08573118E-02 8.62636266E-02 9.82080899E-02 2.50917297E-02 -2.22394515E-03
-3.47278862E-02 0.00000000E+00
MO 4 OCC NO = 2.00000000 ORB. ENERGY = -0.55985709
5.89687356E-02 1.08533953E-01 1.75628422E-01 2.30868477E-01 1.98014551E-01
6.77045381E-02 9.76818738E-02 4.35854618E-02 -1.28708452E-01 1.03582864E+00
7.98050125E-01 3.50386990E-01 1.37459095E+00 1.05904822E+00 4.64979212E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00 -8.74195986E-02 6.57489818E-02
8.72518403E-02 0.00000000E+00 1.52770094E-02 2.62741287E-02 -1.02918188E-02
3.83515141E-02 0.00000000E+00 0.00000000E+00 3.11409190E-02 5.28208927E-02
6.01347193E-02 1.81853214E-02 -1.38565422E-02 2.11559803E-02 0.00000000E+00
3.11409130E-02 5.28208826E-02 6.01347078E-02 1.81853155E-02 2.41558154E-02
-7.48837750E-03 0.00000000E+00
MO 5 OCC NO = 2.00000000 ORB. ENERGY = -0.49432255
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 -0.00000000E+00 -0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.99351730E+00 1.53589761E+00 6.74341778E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.38979571E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 3.08808539E-02 4.09802827E-02 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.13844206E-02
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 3.13844237E-02
END DATA
RHF ENERGY = -76.2261736303 VIRIAL(-V/T) = 0.00000000
----- END OF INPUT FILE FOR BADER'S AIMPAC PROGRAM -----
|
