!
! I2-Molekuel
!
$CONTRL SCFTYP=RHF MULT=1 RUNTYP=OPTIMIZE COORD=UNIQUE $END
$SYSTEM TIMLIM=1000 MEMORY=100000 $END
$BASIS GBASIS=N21 NGAUSS=3 $END
$GUESS GUESS=HUCKEL $END
$DATA
I2-Molekuel
DNH 2
I 53.0 0.00000 0.00000 1.40000
$END
Output
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS
I
9 S 1 14351.186000 57.006676 ( 0.061003)
9 S 2 2173.074100 83.167876 ( 0.366640)
9 S 3 477.872050 50.344722 ( 0.691131)
10 L 4 648.188700 -10.332144 ( -0.112851) 718.472897 ( 0.154114)
10 L 5 140.306400 2.418184 ( 0.083228) 426.384541 ( 0.619462)
10 L 6 45.698800 12.147844 ( 0.969752) 64.994835 ( 0.383758)
11 L 7 56.694690 -4.030289 ( -0.273697) -33.777680 ( -0.152322)
11 L 8 27.488750 0.397856 ( 0.046500) 48.786304 ( 0.543769)
11 L 9 8.209096 3.772989 ( 1.091576) 12.996434 ( 0.656168)
12 D 10 128.090260 930.057241 ( 0.115864)
12 D 11 35.982378 419.428828 ( 0.482049)
12 D 12 11.551116 70.217363 ( 0.589445)
13 L 13 8.191679 -1.555788 ( -0.450828) 0.234478 ( 0.011870)
13 L 14 3.244596 0.798101 ( 0.463209) 3.268207 ( 0.526525)
13 L 15 1.300489 0.727886 ( 0.838636) 1.042463 ( 0.526608)
14 D 16 6.146152 10.589962 ( 0.268182)
14 D 17 2.220937 3.857641 ( 0.580061)
14 D 18 0.809912 0.371274 ( 0.326226)
15 L 19 1.451380 -0.627514 ( -0.665852) 0.062539 ( 0.027541)
15 L 20 0.328103 0.410494 ( 1.328584) 0.348698 ( 0.985137)
16 L 21 0.115076 0.140815 ( 1.000000) 0.095537 ( 1.000000)
TOTAL NUMBER OF SHELLS = 16
TOTAL NUMBER OF BASIS FUNCTIONS = 66
NUMBER OF ELECTRONS = 106
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 53
NUMBER OF OCCUPIED ORBITALS (BETA ) = 53
TOTAL NUMBER OF ATOMS = 2
THE NUCLEAR REPULSION ENERGY IS 530.8781761126
-------------------
RHF SCF CALCULATION
-------------------
NUCLEAR ENERGY = 530.8781761126
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY CONV= 1.00E-05
SOSCF WILL OPTIMIZE 689 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF STEP= 41669 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 0-13774.423158538-13774.423158538 0.450385008 0.000000000
---------------START SECOND ORDER SCF---------------
2 1 0-13775.681150670 -1.257992132 0.030145939 0.079023213
3 2 0-13775.684267516 -0.003116846 0.010922852 0.005659831
4 3 0-13775.684437699 -0.000170183 0.000606440 0.000667385
5 4 0-13775.684438309 -0.000000610 0.000174316 0.000079571
6 5 0-13775.684438338 -0.000000029 0.000007318 0.000006394
7 6 0-13775.684438338 0.000000000 0.000002988 0.000001137
8 7 0-13775.684438338 0.000000000 0.000000147 0.000000094
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -13775.6844383381 AFTER 8 ITERATIONS
------------
------------
EIGENVECTORS
------------
1 2 3 4 5
-1170.4008 -1170.4004 -180.1050 -180.1049 -168.3443
B1U AG B1U AG B1U
1 I 1 S 0.687594 0.687591 -0.243278 -0.243276 0.000120
2 I 1 S 0.080378 0.080371 0.731893 0.731921 -0.000329
3 I 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
4 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
5 I 1 Z -0.000004 0.000000 0.000334 0.000333 0.689736
6 I 1 S 0.172559 0.172663 0.103610 0.103563 -0.000131
7 I 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
9 I 1 Z 0.000021 0.000005 0.000006 0.000030 0.044252
10 I 1 XX -0.091122 -0.091181 -0.032889 -0.032853 0.000063
11 I 1 YY -0.091122 -0.091181 -0.032889 -0.032853 0.000063
12 I 1 ZZ -0.091106 -0.091184 -0.032897 -0.032835 0.000126
13 I 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 I 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 I 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 I 1 S 0.026562 0.025539 -0.043065 -0.041619 0.001735
17 I 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
18 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
19 I 1 Z -0.000054 -0.000016 0.000068 0.000011 -0.013243
20 I 1 XX -0.011934 -0.011503 0.017897 0.017289 -0.000726
21 I 1 YY -0.011934 -0.011503 0.017897 0.017289 -0.000726
22 I 1 ZZ -0.011985 -0.011493 0.017968 0.017273 -0.000839
23 I 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
24 I 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
25 I 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
26 I 1 S 0.008403 0.007713 -0.011976 -0.010985 0.001180
27 I 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
28 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
29 I 1 Z 0.000187 0.000098 -0.000268 -0.000128 0.006028
30 I 1 S -0.003213 -0.002177 0.004541 0.003056 -0.001855
31 I 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
32 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
33 I 1 Z -0.000665 -0.000038 0.000956 0.000046 -0.003833
34 I 2 S -0.687594 0.687591 0.243278 -0.243276 -0.000120
35 I 2 S -0.080378 0.080371 -0.731893 0.731921 0.000329
36 I 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
37 I 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
38 I 2 Z -0.000004 0.000000 0.000334 -0.000333 0.689736
39 I 2 S -0.172559 0.172663 -0.103610 0.103563 0.000131
40 I 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
41 I 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
42 I 2 Z 0.000021 -0.000005 0.000006 -0.000030 0.044252
43 I 2 XX 0.091122 -0.091181 0.032889 -0.032853 -0.000063
44 I 2 YY 0.091122 -0.091181 0.032889 -0.032853 -0.000063
45 I 2 ZZ 0.091106 -0.091184 0.032897 -0.032835 -0.000126
46 I 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
47 I 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
48 I 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
49 I 2 S -0.026562 0.025539 0.043065 -0.041619 -0.001735
50 I 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
51 I 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
52 I 2 Z -0.000054 0.000016 0.000068 -0.000011 -0.013243
53 I 2 XX 0.011934 -0.011503 -0.017897 0.017289 0.000726
54 I 2 YY 0.011934 -0.011503 -0.017897 0.017289 0.000726
55 I 2 ZZ 0.011985 -0.011493 -0.017968 0.017273 0.000839
56 I 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
57 I 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
58 I 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
59 I 2 S -0.008403 0.007713 0.011976 -0.010985 -0.001180
60 I 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
61 I 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
62 I 2 Z 0.000187 -0.000098 -0.000268 0.000128 0.006028
63 I 2 S 0.003213 -0.002177 -0.004541 0.003056 0.001855
64 I 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 I 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
66 I 2 Z -0.000665 0.000038 0.000956 -0.000046 -0.003833
6 7 8 9 10
-168.3443 -168.3431 -168.3431 -168.3430 -168.3430
AG B3G B2G B2U B3U
1 I 1 S 0.000121 0.000000 0.000000 0.000000 0.000000
2 I 1 S -0.000354 0.000000 0.000000 0.000000 0.000000
3 I 1 X 0.000000 0.000000 0.689748 0.000000 0.689753
4 I 1 Y 0.000000 0.689748 0.000000 0.689753 0.000000
5 I 1 Z 0.689737 0.000000 0.000000 0.000000 0.000000
6 I 1 S -0.000056 0.000000 0.000000 0.000000 0.000000
7 I 1 X 0.000000 0.000000 0.044216 0.000000 0.044196
8 I 1 Y 0.000000 0.044216 0.000000 0.044196 0.000000
9 I 1 Z 0.044253 0.000000 0.000000 0.000000 0.000000
10 I 1 XX 0.000030 0.000000 0.000000 0.000000 0.000000
11 I 1 YY 0.000030 0.000000 0.000000 0.000000 0.000000
12 I 1 ZZ 0.000052 0.000000 0.000000 0.000000 0.000000
13 I 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 I 1 XZ 0.000000 0.000000 0.000027 0.000000 0.000012
15 I 1 YZ 0.000000 0.000027 0.000000 0.000012 0.000000
16 I 1 S 0.000683 0.000000 0.000000 0.000000 0.000000
17 I 1 X 0.000000 0.000000 -0.013194 0.000000 -0.013139
18 I 1 Y 0.000000 -0.013194 0.000000 -0.013139 0.000000
19 I 1 Z -0.013263 0.000000 0.000000 0.000000 0.000000
20 I 1 XX -0.000332 0.000000 0.000000 0.000000 0.000000
21 I 1 YY -0.000332 0.000000 0.000000 0.000000 0.000000
22 I 1 ZZ -0.000306 0.000000 0.000000 0.000000 0.000000
23 I 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
24 I 1 XZ 0.000000 0.000000 -0.000033 0.000000 0.000018
25 I 1 YZ 0.000000 -0.000033 0.000000 0.000018 0.000000
26 I 1 S 0.000534 0.000000 0.000000 0.000000 0.000000
27 I 1 X 0.000000 0.000000 0.005968 0.000000 0.005738
28 I 1 Y 0.000000 0.005968 0.000000 0.005738 0.000000
29 I 1 Z 0.006312 0.000000 0.000000 0.000000 0.000000
30 I 1 S 0.000077 0.000000 0.000000 0.000000 0.000000
31 I 1 X 0.000000 0.000000 -0.003024 0.000000 -0.002393
32 I 1 Y 0.000000 -0.003024 0.000000 -0.002393 0.000000
33 I 1 Z -0.002944 0.000000 0.000000 0.000000 0.000000
34 I 2 S 0.000121 0.000000 0.000000 0.000000 0.000000
35 I 2 S -0.000354 0.000000 0.000000 0.000000 0.000000
36 I 2 X 0.000000 0.000000 -0.689748 0.000000 0.689753
37 I 2 Y 0.000000 -0.689748 0.000000 0.689753 0.000000
38 I 2 Z -0.689737 0.000000 0.000000 0.000000 0.000000
39 I 2 S -0.000056 0.000000 0.000000 0.000000 0.000000
40 I 2 X 0.000000 0.000000 -0.044216 0.000000 0.044196
41 I 2 Y 0.000000 -0.044216 0.000000 0.044196 0.000000
42 I 2 Z -0.044253 0.000000 0.000000 0.000000 0.000000
43 I 2 XX 0.000030 0.000000 0.000000 0.000000 0.000000
44 I 2 YY 0.000030 0.000000 0.000000 0.000000 0.000000
45 I 2 ZZ 0.000052 0.000000 0.000000 0.000000 0.000000
46 I 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
47 I 2 XZ 0.000000 0.000000 0.000027 0.000000 -0.000012
48 I 2 YZ 0.000000 0.000027 0.000000 -0.000012 0.000000
49 I 2 S 0.000683 0.000000 0.000000 0.000000 0.000000
50 I 2 X 0.000000 0.000000 0.013194 0.000000 -0.013139
51 I 2 Y 0.000000 0.013194 0.000000 -0.013139 0.000000
52 I 2 Z 0.013263 0.000000 0.000000 0.000000 0.000000
53 I 2 XX -0.000332 0.000000 0.000000 0.000000 0.000000
54 I 2 YY -0.000332 0.000000 0.000000 0.000000 0.000000
55 I 2 ZZ -0.000306 0.000000 0.000000 0.000000 0.000000
56 I 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
57 I 2 XZ 0.000000 0.000000 -0.000033 0.000000 -0.000018
58 I 2 YZ 0.000000 -0.000033 0.000000 -0.000018 0.000000
59 I 2 S 0.000534 0.000000 0.000000 0.000000 0.000000
60 I 2 X 0.000000 0.000000 -0.005968 0.000000 0.005738
61 I 2 Y 0.000000 -0.005968 0.000000 0.005738 0.000000
62 I 2 Z -0.006312 0.000000 0.000000 0.000000 0.000000
63 I 2 S 0.000077 0.000000 0.000000 0.000000 0.000000
64 I 2 X 0.000000 0.000000 0.003024 0.000000 -0.002393
65 I 2 Y 0.000000 0.003024 0.000000 -0.002393 0.000000
66 I 2 Z 0.002944 0.000000 0.000000 0.000000 0.000000
11 12 13 14 15
-37.8595 -37.8595 -32.7548 -32.7548 -32.7491
AG B1U B1U AG B3G
1 I 1 S 0.107328 0.107327 -0.000268 -0.000270 0.000000
2 I 1 S -0.386933 -0.386930 0.000944 0.000974 0.000000
3 I 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
4 I 1 Y 0.000000 0.000000 0.000000 0.000000 -0.331958
5 I 1 Z -0.000806 -0.000810 -0.331935 -0.331938 0.000000
6 I 1 S 0.777614 0.777601 -0.001923 -0.001929 0.000000
7 I 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.753260
9 I 1 Z 0.001796 0.001811 0.753140 0.753148 0.000000
10 I 1 XX -0.004861 -0.004856 -0.000438 -0.000436 0.000000
11 I 1 YY -0.004861 -0.004856 -0.000438 -0.000436 0.000000
12 I 1 ZZ -0.004482 -0.004482 0.000772 0.000795 0.000000
13 I 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 I 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 I 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000706
16 I 1 S 0.073906 0.074135 -0.001137 -0.000189 0.000000
17 I 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
18 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.026213
19 I 1 Z 0.000164 0.000126 0.026428 0.026422 0.000000
20 I 1 XX -0.019100 -0.019230 0.000407 0.000033 0.000000
21 I 1 YY -0.019100 -0.019230 0.000407 0.000033 0.000000
22 I 1 ZZ -0.019012 -0.019124 0.000670 0.000190 0.000000
23 I 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
24 I 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
25 I 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000131
26 I 1 S 0.006506 0.006575 -0.000862 -0.000297 0.000000
27 I 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
28 I 1 Y 0.000000 0.000000 0.000000 0.000000 -0.005545
29 I 1 Z -0.000059 -0.000030 -0.005664 -0.005861 0.000000
30 I 1 S -0.000820 -0.000819 0.001477 -0.000110 0.000000
31 I 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
32 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.002557
33 I 1 Z 0.000011 0.000056 0.003238 0.002506 0.000000
34 I 2 S 0.107328 -0.107327 0.000268 -0.000270 0.000000
35 I 2 S -0.386933 0.386930 -0.000944 0.000974 0.000000
36 I 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
37 I 2 Y 0.000000 0.000000 0.000000 0.000000 0.331958
38 I 2 Z 0.000806 -0.000810 -0.331935 0.331938 0.000000
39 I 2 S 0.777614 -0.777601 0.001923 -0.001929 0.000000
40 I 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
41 I 2 Y 0.000000 0.000000 0.000000 0.000000 -0.753260
42 I 2 Z -0.001796 0.001811 0.753140 -0.753148 0.000000
43 I 2 XX -0.004861 0.004856 0.000438 -0.000436 0.000000
44 I 2 YY -0.004861 0.004856 0.000438 -0.000436 0.000000
45 I 2 ZZ -0.004482 0.004482 -0.000772 0.000795 0.000000
46 I 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
47 I 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
48 I 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000706
49 I 2 S 0.073906 -0.074135 0.001137 -0.000189 0.000000
50 I 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
51 I 2 Y 0.000000 0.000000 0.000000 0.000000 -0.026213
52 I 2 Z -0.000164 0.000126 0.026428 -0.026422 0.000000
53 I 2 XX -0.019100 0.019230 -0.000407 0.000033 0.000000
54 I 2 YY -0.019100 0.019230 -0.000407 0.000033 0.000000
55 I 2 ZZ -0.019012 0.019124 -0.000670 0.000190 0.000000
56 I 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
57 I 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
58 I 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000131
59 I 2 S 0.006506 -0.006575 0.000862 -0.000297 0.000000
60 I 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
61 I 2 Y 0.000000 0.000000 0.000000 0.000000 0.005545
62 I 2 Z 0.000059 -0.000030 -0.005664 0.005861 0.000000
63 I 2 S -0.000820 0.000819 -0.001477 -0.000110 0.000000
64 I 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 I 2 Y 0.000000 0.000000 0.000000 0.000000 -0.002557
66 I 2 Z -0.000011 0.000056 0.003238 -0.002506 0.000000
16 17 18 19 20
-32.7491 -32.7491 -32.7491 -24.2032 -24.2029
B2G B2U B3U B1U AG
1 I 1 S 0.000000 0.000000 0.000000 -0.000045 -0.000045
2 I 1 S 0.000000 0.000000 0.000000 -0.000065 0.000217
3 I 1 X -0.331958 0.000000 -0.331962 0.000000 0.000000
4 I 1 Y 0.000000 -0.331962 0.000000 0.000000 0.000000
5 I 1 Z 0.000000 0.000000 0.000000 0.000448 0.000385
6 I 1 S 0.000000 0.000000 0.000000 -0.000691 -0.000213
7 I 1 X 0.753260 0.000000 0.753277 0.000000 0.000000
8 I 1 Y 0.000000 0.753277 0.000000 0.000000 0.000000
9 I 1 Z 0.000000 0.000000 0.000000 -0.001148 -0.000911
10 I 1 XX 0.000000 0.000000 0.000000 -0.345542 -0.345585
11 I 1 YY 0.000000 0.000000 0.000000 -0.345542 -0.345585
12 I 1 ZZ 0.000000 0.000000 0.000000 0.691032 0.691091
13 I 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 I 1 XZ 0.000706 0.000000 0.000714 0.000000 0.000000
15 I 1 YZ 0.000000 0.000714 0.000000 0.000000 0.000000
16 I 1 S 0.000000 0.000000 0.000000 -0.007434 0.001788
17 I 1 X 0.026213 0.000000 0.026168 0.000000 0.000000
18 I 1 Y 0.000000 0.026168 0.000000 0.000000 0.000000
19 I 1 Z 0.000000 0.000000 0.000000 0.000529 -0.000107
20 I 1 XX 0.000000 0.000000 0.000000 -0.019260 -0.023206
21 I 1 YY 0.000000 0.000000 0.000000 -0.019260 -0.023206
22 I 1 ZZ 0.000000 0.000000 0.000000 0.048290 0.044039
23 I 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
24 I 1 XZ 0.000131 0.000000 0.000089 0.000000 0.000000
25 I 1 YZ 0.000000 0.000089 0.000000 0.000000 0.000000
26 I 1 S 0.000000 0.000000 0.000000 -0.006069 0.001355
27 I 1 X -0.005545 0.000000 -0.005360 0.000000 0.000000
28 I 1 Y 0.000000 -0.005360 0.000000 0.000000 0.000000
29 I 1 Z 0.000000 0.000000 0.000000 -0.002236 0.000690
30 I 1 S 0.000000 0.000000 0.000000 0.007530 -0.000910
31 I 1 X 0.002557 0.000000 0.002041 0.000000 0.000000
32 I 1 Y 0.000000 0.002041 0.000000 0.000000 0.000000
33 I 1 Z 0.000000 0.000000 0.000000 0.006050 -0.000922
34 I 2 S 0.000000 0.000000 0.000000 0.000045 -0.000045
35 I 2 S 0.000000 0.000000 0.000000 0.000065 0.000217
36 I 2 X 0.331958 0.000000 -0.331962 0.000000 0.000000
37 I 2 Y 0.000000 -0.331962 0.000000 0.000000 0.000000
38 I 2 Z 0.000000 0.000000 0.000000 0.000448 -0.000385
39 I 2 S 0.000000 0.000000 0.000000 0.000691 -0.000213
40 I 2 X -0.753260 0.000000 0.753277 0.000000 0.000000
41 I 2 Y 0.000000 0.753277 0.000000 0.000000 0.000000
42 I 2 Z 0.000000 0.000000 0.000000 -0.001148 0.000911
43 I 2 XX 0.000000 0.000000 0.000000 0.345542 -0.345585
44 I 2 YY 0.000000 0.000000 0.000000 0.345542 -0.345585
45 I 2 ZZ 0.000000 0.000000 0.000000 -0.691032 0.691091
46 I 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
47 I 2 XZ 0.000706 0.000000 -0.000714 0.000000 0.000000
48 I 2 YZ 0.000000 -0.000714 0.000000 0.000000 0.000000
49 I 2 S 0.000000 0.000000 0.000000 0.007434 0.001788
50 I 2 X -0.026213 0.000000 0.026168 0.000000 0.000000
51 I 2 Y 0.000000 0.026168 0.000000 0.000000 0.000000
52 I 2 Z 0.000000 0.000000 0.000000 0.000529 0.000107
53 I 2 XX 0.000000 0.000000 0.000000 0.019260 -0.023206
54 I 2 YY 0.000000 0.000000 0.000000 0.019260 -0.023206
55 I 2 ZZ 0.000000 0.000000 0.000000 -0.048290 0.044039
56 I 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
57 I 2 XZ 0.000131 0.000000 -0.000089 0.000000 0.000000
58 I 2 YZ 0.000000 -0.000089 0.000000 0.000000 0.000000
59 I 2 S 0.000000 0.000000 0.000000 0.006069 0.001355
60 I 2 X 0.005545 0.000000 -0.005360 0.000000 0.000000
61 I 2 Y 0.000000 -0.005360 0.000000 0.000000 0.000000
62 I 2 Z 0.000000 0.000000 0.000000 -0.002236 -0.000690
63 I 2 S 0.000000 0.000000 0.000000 -0.007530 -0.000910
64 I 2 X -0.002557 0.000000 0.002041 0.000000 0.000000
65 I 2 Y 0.000000 0.002041 0.000000 0.000000 0.000000
66 I 2 Z 0.000000 0.000000 0.000000 0.006050 0.000922
21 22 23 24 25
-24.2012 -24.2012 -24.2012 -24.2012 -24.1957
B3G B2G B2U B3U AU
1 I 1 S 0.000000 0.000000 0.000000 0.000000 0.000000
2 I 1 S 0.000000 0.000000 0.000000 0.000000 0.000000
3 I 1 X 0.000000 0.000369 0.000000 0.000330 0.000000
4 I 1 Y 0.000369 0.000000 0.000330 0.000000 0.000000
5 I 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 I 1 S 0.000000 0.000000 0.000000 0.000000 0.000000
7 I 1 X 0.000000 -0.000920 0.000000 -0.000778 0.000000
8 I 1 Y -0.000920 0.000000 -0.000778 0.000000 0.000000
9 I 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 I 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000
11 I 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000
12 I 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000
13 I 1 XY 0.000000 0.000000 0.000000 0.000000 0.691160
14 I 1 XZ 0.000000 0.691130 0.000000 0.691132 0.000000
15 I 1 YZ 0.691130 0.000000 0.691132 0.000000 0.000000
16 I 1 S 0.000000 0.000000 0.000000 0.000000 0.000000
17 I 1 X 0.000000 0.000239 0.000000 -0.000115 0.000000
18 I 1 Y 0.000239 0.000000 -0.000115 0.000000 0.000000
19 I 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
20 I 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000
21 I 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000
22 I 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000
23 I 1 XY 0.000000 0.000000 0.000000 0.000000 0.044717
24 I 1 XZ 0.000000 0.044795 0.000000 0.044789 0.000000
25 I 1 YZ 0.044795 0.000000 0.044789 0.000000 0.000000
26 I 1 S 0.000000 0.000000 0.000000 0.000000 0.000000
27 I 1 X 0.000000 -0.000674 0.000000 0.000498 0.000000
28 I 1 Y -0.000674 0.000000 0.000498 0.000000 0.000000
29 I 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
30 I 1 S 0.000000 0.000000 0.000000 0.000000 0.000000
31 I 1 X 0.000000 0.000978 0.000000 -0.000609 0.000000
32 I 1 Y 0.000978 0.000000 -0.000609 0.000000 0.000000
33 I 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
34 I 2 S 0.000000 0.000000 0.000000 0.000000 0.000000
35 I 2 S 0.000000 0.000000 0.000000 0.000000 0.000000
36 I 2 X 0.000000 -0.000369 0.000000 0.000330 0.000000
37 I 2 Y -0.000369 0.000000 0.000330 0.000000 0.000000
38 I 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
39 I 2 S 0.000000 0.000000 0.000000 0.000000 0.000000
40 I 2 X 0.000000 0.000920 0.000000 -0.000778 0.000000
41 I 2 Y 0.000920 0.000000 -0.000778 0.000000 0.000000
42 I 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
43 I 2 XX 0.000000 0.000000 0.000000 0.000000 0.000000
44 I 2 YY 0.000000 0.000000 0.000000 0.000000 0.000000
45 I 2 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000
46 I 2 XY 0.000000 0.000000 0.000000 0.000000 -0.691160
47 I 2 XZ 0.000000 0.691130 0.000000 -0.691132 0.000000
48 I 2 YZ 0.691130 0.000000 -0.691132 0.000000 0.000000
49 I 2 S 0.000000 0.000000 0.000000 0.000000 0.000000
50 I 2 X 0.000000 -0.000239 0.000000 -0.000115 0.000000
51 I 2 Y -0.000239 0.000000 -0.000115 0.000000 0.000000
52 I 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
53 I 2 XX 0.000000 0.000000 0.000000 0.000000 0.000000
54 I 2 YY 0.000000 0.000000 0.000000 0.000000 0.000000
55 I 2 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000
56 I 2 XY 0.000000 0.000000 0.000000 0.000000 -0.044717
57 I 2 XZ 0.000000 0.044795 0.000000 -0.044789 0.000000
58 I 2 YZ 0.044795 0.000000 -0.044789 0.000000 0.000000
59 I 2 S 0.000000 0.000000 0.000000 0.000000 0.000000
60 I 2 X 0.000000 0.000674 0.000000 0.000498 0.000000
61 I 2 Y 0.000674 0.000000 0.000498 0.000000 0.000000
62 I 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
63 I 2 S 0.000000 0.000000 0.000000 0.000000 0.000000
64 I 2 X 0.000000 -0.000978 0.000000 -0.000609 0.000000
65 I 2 Y -0.000978 0.000000 -0.000609 0.000000 0.000000
66 I 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
26 27 28 29 30
-24.1957 -24.1957 -24.1957 -7.2844 -7.2844
B1U AG B1G AG B1U
1 I 1 S 0.000000 0.000000 0.000000 -0.048126 -0.048129
2 I 1 S 0.000000 0.000000 0.000000 0.182815 0.182787
3 I 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
4 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
5 I 1 Z 0.000000 0.000000 0.000000 0.001718 0.001721
6 I 1 S 0.000000 0.000000 0.000000 -0.487993 -0.488103
7 I 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
9 I 1 Z 0.000000 0.000000 0.000000 -0.005828 -0.005840
10 I 1 XX 0.598562 0.598562 0.000000 0.008491 0.008514
11 I 1 YY -0.598562 -0.598562 0.000000 0.008491 0.008514
12 I 1 ZZ 0.000000 0.000000 0.000000 0.006940 0.006920
13 I 1 XY 0.000000 0.000000 0.691160 0.000000 0.000000
14 I 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 I 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 I 1 S 0.000000 0.000000 0.000000 0.805751 0.805122
17 I 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
18 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
19 I 1 Z 0.000000 0.000000 0.000000 0.009481 0.009516
20 I 1 XX 0.038726 0.038726 0.000000 -0.000888 -0.000718
21 I 1 YY -0.038726 -0.038726 0.000000 -0.000888 -0.000718
22 I 1 ZZ 0.000000 0.000000 0.000000 0.002829 0.003112
23 I 1 XY 0.000000 0.000000 0.044717 0.000000 0.000000
24 I 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
25 I 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
26 I 1 S 0.000000 0.000000 0.000000 0.009102 0.008249
27 I 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
28 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
29 I 1 Z 0.000000 0.000000 0.000000 0.000526 0.000276
30 I 1 S 0.000000 0.000000 0.000000 0.001254 0.002833
31 I 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
32 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
33 I 1 Z 0.000000 0.000000 0.000000 -0.000162 0.000987
34 I 2 S 0.000000 0.000000 0.000000 -0.048126 0.048129
35 I 2 S 0.000000 0.000000 0.000000 0.182815 -0.182787
36 I 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
37 I 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
38 I 2 Z 0.000000 0.000000 0.000000 -0.001718 0.001721
39 I 2 S 0.000000 0.000000 0.000000 -0.487993 0.488103
40 I 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
41 I 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
42 I 2 Z 0.000000 0.000000 0.000000 0.005828 -0.005840
43 I 2 XX -0.598562 0.598562 0.000000 0.008491 -0.008514
44 I 2 YY 0.598562 -0.598562 0.000000 0.008491 -0.008514
45 I 2 ZZ 0.000000 0.000000 0.000000 0.006940 -0.006920
46 I 2 XY 0.000000 0.000000 0.691160 0.000000 0.000000
47 I 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
48 I 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
49 I 2 S 0.000000 0.000000 0.000000 0.805751 -0.805122
50 I 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
51 I 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
52 I 2 Z 0.000000 0.000000 0.000000 -0.009481 0.009516
53 I 2 XX -0.038726 0.038726 0.000000 -0.000888 0.000718
54 I 2 YY 0.038726 -0.038726 0.000000 -0.000888 0.000718
55 I 2 ZZ 0.000000 0.000000 0.000000 0.002829 -0.003112
56 I 2 XY 0.000000 0.000000 0.044717 0.000000 0.000000
57 I 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
58 I 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
59 I 2 S 0.000000 0.000000 0.000000 0.009102 -0.008249
60 I 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
61 I 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
62 I 2 Z 0.000000 0.000000 0.000000 -0.000526 0.000276
63 I 2 S 0.000000 0.000000 0.000000 0.001254 -0.002833
64 I 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 I 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
66 I 2 Z 0.000000 0.000000 0.000000 0.000162 0.000987
31 32 33 34 35
-5.4215 -5.4213 -5.4046 -5.4046 -5.4046
AG B1U B3U B2U B2G
1 I 1 S 0.000619 0.000612 0.000000 0.000000 0.000000
2 I 1 S -0.002388 -0.002335 0.000000 0.000000 0.000000
3 I 1 X 0.000000 0.000000 0.145061 0.000000 0.145060
4 I 1 Y 0.000000 0.000000 0.000000 0.145061 0.000000
5 I 1 Z 0.144936 0.144935 0.000000 0.000000 0.000000
6 I 1 S 0.006192 0.006165 0.000000 0.000000 0.000000
7 I 1 X 0.000000 0.000000 -0.496678 0.000000 -0.496673
8 I 1 Y 0.000000 0.000000 0.000000 -0.496678 0.000000
9 I 1 Z -0.496122 -0.496114 0.000000 0.000000 0.000000
10 I 1 XX 0.001014 0.001014 0.000000 0.000000 0.000000
11 I 1 YY 0.001014 0.001014 0.000000 0.000000 0.000000
12 I 1 ZZ -0.002204 -0.002204 0.000000 0.000000 0.000000
13 I 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 I 1 XZ 0.000000 0.000000 -0.001825 0.000000 -0.001810
15 I 1 YZ 0.000000 0.000000 0.000000 -0.001825 0.000000
16 I 1 S -0.015714 -0.014087 0.000000 0.000000 0.000000
17 I 1 X 0.000000 0.000000 0.823767 0.000000 0.823752
18 I 1 Y 0.000000 0.000000 0.000000 0.823767 0.000000
19 I 1 Z 0.822197 0.822151 0.000000 0.000000 0.000000
20 I 1 XX 0.000176 -0.000591 0.000000 0.000000 0.000000
21 I 1 YY 0.000176 -0.000591 0.000000 0.000000 0.000000
22 I 1 ZZ 0.008300 0.007526 0.000000 0.000000 0.000000
23 I 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
24 I 1 XZ 0.000000 0.000000 0.004596 0.000000 0.004556
25 I 1 YZ 0.000000 0.000000 0.000000 0.004596 0.000000
26 I 1 S -0.000746 0.000053 0.000000 0.000000 0.000000
27 I 1 X 0.000000 0.000000 0.021095 0.000000 0.021158
28 I 1 Y 0.000000 0.000000 0.000000 0.021095 0.000000
29 I 1 Z 0.024089 0.024124 0.000000 0.000000 0.000000
30 I 1 S 0.000294 -0.001151 0.000000 0.000000 0.000000
31 I 1 X 0.000000 0.000000 -0.002119 0.000000 -0.002372
32 I 1 Y 0.000000 0.000000 0.000000 -0.002119 0.000000
33 I 1 Z -0.003325 -0.003959 0.000000 0.000000 0.000000
34 I 2 S 0.000619 -0.000612 0.000000 0.000000 0.000000
35 I 2 S -0.002388 0.002335 0.000000 0.000000 0.000000
36 I 2 X 0.000000 0.000000 0.145061 0.000000 -0.145060
37 I 2 Y 0.000000 0.000000 0.000000 0.145061 0.000000
38 I 2 Z -0.144936 0.144935 0.000000 0.000000 0.000000
39 I 2 S 0.006192 -0.006165 0.000000 0.000000 0.000000
40 I 2 X 0.000000 0.000000 -0.496678 0.000000 0.496673
41 I 2 Y 0.000000 0.000000 0.000000 -0.496678 0.000000
42 I 2 Z 0.496122 -0.496114 0.000000 0.000000 0.000000
43 I 2 XX 0.001014 -0.001014 0.000000 0.000000 0.000000
44 I 2 YY 0.001014 -0.001014 0.000000 0.000000 0.000000
45 I 2 ZZ -0.002204 0.002204 0.000000 0.000000 0.000000
46 I 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
47 I 2 XZ 0.000000 0.000000 0.001825 0.000000 -0.001810
48 I 2 YZ 0.000000 0.000000 0.000000 0.001825 0.000000
49 I 2 S -0.015714 0.014087 0.000000 0.000000 0.000000
50 I 2 X 0.000000 0.000000 0.823767 0.000000 -0.823752
51 I 2 Y 0.000000 0.000000 0.000000 0.823767 0.000000
52 I 2 Z -0.822197 0.822151 0.000000 0.000000 0.000000
53 I 2 XX 0.000176 0.000591 0.000000 0.000000 0.000000
54 I 2 YY 0.000176 0.000591 0.000000 0.000000 0.000000
55 I 2 ZZ 0.008300 -0.007526 0.000000 0.000000 0.000000
56 I 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
57 I 2 XZ 0.000000 0.000000 -0.004596 0.000000 0.004556
58 I 2 YZ 0.000000 0.000000 0.000000 -0.004596 0.000000
59 I 2 S -0.000746 -0.000053 0.000000 0.000000 0.000000
60 I 2 X 0.000000 0.000000 0.021095 0.000000 -0.021158
61 I 2 Y 0.000000 0.000000 0.000000 0.021095 0.000000
62 I 2 Z -0.024089 0.024124 0.000000 0.000000 0.000000
63 I 2 S 0.000294 0.001151 0.000000 0.000000 0.000000
64 I 2 X 0.000000 0.000000 -0.002119 0.000000 0.002372
65 I 2 Y 0.000000 0.000000 0.000000 -0.002119 0.000000
66 I 2 Z 0.003325 -0.003959 0.000000 0.000000 0.000000
36 37 38 39 40
-5.4046 -2.4649 -2.4625 -2.4575 -2.4575
B3G AG B1U B3U B2U
1 I 1 S 0.000000 0.000354 0.000287 0.000000 0.000000
2 I 1 S 0.000000 -0.001245 -0.000684 0.000000 0.000000
3 I 1 X 0.000000 0.000000 0.000000 -0.001018 0.000000
4 I 1 Y 0.145060 0.000000 0.000000 0.000000 -0.001018
5 I 1 Z 0.000000 -0.001567 -0.000999 0.000000 0.000000
6 I 1 S 0.000000 0.003904 0.003882 0.000000 0.000000
7 I 1 X 0.000000 0.000000 0.000000 0.003569 0.000000
8 I 1 Y -0.496673 0.000000 0.000000 0.000000 0.003569
9 I 1 Z 0.000000 0.005554 0.003489 0.000000 0.000000
10 I 1 XX 0.000000 0.143760 0.143645 0.000000 0.000000
11 I 1 YY 0.000000 0.143760 0.143645 0.000000 0.000000
12 I 1 ZZ 0.000000 -0.287681 -0.287630 0.000000 0.000000
13 I 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 I 1 XZ 0.000000 0.000000 0.000000 -0.287671 0.000000
15 I 1 YZ -0.001810 0.000000 0.000000 0.000000 -0.287671
16 I 1 S 0.000000 -0.008366 -0.006496 0.000000 0.000000
17 I 1 X 0.000000 0.000000 0.000000 -0.006347 0.000000
18 I 1 Y 0.823752 0.000000 0.000000 0.000000 -0.006347
19 I 1 Z 0.000000 -0.010541 -0.006092 0.000000 0.000000
20 I 1 XX 0.000000 -0.372152 -0.370492 0.000000 0.000000
21 I 1 YY 0.000000 -0.372152 -0.370492 0.000000 0.000000
22 I 1 ZZ 0.000000 0.748408 0.749605 0.000000 0.000000
23 I 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
24 I 1 XZ 0.000000 0.000000 0.000000 0.747228 0.000000
25 I 1 YZ 0.004556 0.000000 0.000000 0.000000 0.747228
26 I 1 S 0.000000 0.005669 0.009450 0.000000 0.000000
27 I 1 X 0.000000 0.000000 0.000000 0.001370 0.000000
28 I 1 Y 0.021158 0.000000 0.000000 0.000000 0.001370
29 I 1 Z 0.000000 0.007111 0.003648 0.000000 0.000000
30 I 1 S 0.000000 0.000269 -0.018528 0.000000 0.000000
31 I 1 X 0.000000 0.000000 0.000000 0.001570 0.000000
32 I 1 Y -0.002372 0.000000 0.000000 0.000000 0.001570
33 I 1 Z 0.000000 -0.000273 -0.014707 0.000000 0.000000
34 I 2 S 0.000000 0.000354 -0.000287 0.000000 0.000000
35 I 2 S 0.000000 -0.001245 0.000684 0.000000 0.000000
36 I 2 X 0.000000 0.000000 0.000000 -0.001018 0.000000
37 I 2 Y -0.145060 0.000000 0.000000 0.000000 -0.001018
38 I 2 Z 0.000000 0.001567 -0.000999 0.000000 0.000000
39 I 2 S 0.000000 0.003904 -0.003882 0.000000 0.000000
40 I 2 X 0.000000 0.000000 0.000000 0.003569 0.000000
41 I 2 Y 0.496673 0.000000 0.000000 0.000000 0.003569
42 I 2 Z 0.000000 -0.005554 0.003489 0.000000 0.000000
43 I 2 XX 0.000000 0.143760 -0.143645 0.000000 0.000000
44 I 2 YY 0.000000 0.143760 -0.143645 0.000000 0.000000
45 I 2 ZZ 0.000000 -0.287681 0.287630 0.000000 0.000000
46 I 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
47 I 2 XZ 0.000000 0.000000 0.000000 0.287671 0.000000
48 I 2 YZ -0.001810 0.000000 0.000000 0.000000 0.287671
49 I 2 S 0.000000 -0.008366 0.006496 0.000000 0.000000
50 I 2 X 0.000000 0.000000 0.000000 -0.006347 0.000000
51 I 2 Y -0.823752 0.000000 0.000000 0.000000 -0.006347
52 I 2 Z 0.000000 0.010541 -0.006092 0.000000 0.000000
53 I 2 XX 0.000000 -0.372152 0.370492 0.000000 0.000000
54 I 2 YY 0.000000 -0.372152 0.370492 0.000000 0.000000
55 I 2 ZZ 0.000000 0.748408 -0.749605 0.000000 0.000000
56 I 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
57 I 2 XZ 0.000000 0.000000 0.000000 -0.747228 0.000000
58 I 2 YZ 0.004556 0.000000 0.000000 0.000000 -0.747228
59 I 2 S 0.000000 0.005669 -0.009450 0.000000 0.000000
60 I 2 X 0.000000 0.000000 0.000000 0.001370 0.000000
61 I 2 Y -0.021158 0.000000 0.000000 0.000000 0.001370
62 I 2 Z 0.000000 -0.007111 0.003648 0.000000 0.000000
63 I 2 S 0.000000 0.000269 0.018528 0.000000 0.000000
64 I 2 X 0.000000 0.000000 0.000000 0.001570 0.000000
65 I 2 Y 0.002372 0.000000 0.000000 0.000000 0.001570
66 I 2 Z 0.000000 0.000273 -0.014707 0.000000 0.000000
41 42 43 44 45
-2.4569 -2.4569 -2.4391 -2.4391 -2.4391
B2G B3G B1G B1U AG
1 I 1 S 0.000000 0.000000 0.000000 0.000000 0.000000
2 I 1 S 0.000000 0.000000 0.000000 0.000000 0.000000
3 I 1 X -0.001013 0.000000 0.000000 0.000000 0.000000
4 I 1 Y 0.000000 -0.001013 0.000000 0.000000 0.000000
5 I 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 I 1 S 0.000000 0.000000 0.000000 0.000000 0.000000
7 I 1 X 0.003566 0.000000 0.000000 0.000000 0.000000
8 I 1 Y 0.000000 0.003566 0.000000 0.000000 0.000000
9 I 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 I 1 XX 0.000000 0.000000 0.000000 0.249095 -0.249095
11 I 1 YY 0.000000 0.000000 0.000000 -0.249095 0.249095
12 I 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000
13 I 1 XY 0.000000 0.000000 -0.287630 0.000000 0.000000
14 I 1 XZ -0.287671 0.000000 0.000000 0.000000 0.000000
15 I 1 YZ 0.000000 -0.287671 0.000000 0.000000 0.000000
16 I 1 S 0.000000 0.000000 0.000000 0.000000 0.000000
17 I 1 X -0.006501 0.000000 0.000000 0.000000 0.000000
18 I 1 Y 0.000000 -0.006501 0.000000 0.000000 0.000000
19 I 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
20 I 1 XX 0.000000 0.000000 0.000000 -0.647167 0.647167
21 I 1 YY 0.000000 0.000000 0.000000 0.647167 -0.647167
22 I 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000
23 I 1 XY 0.000000 0.000000 0.747284 0.000000 0.000000
24 I 1 XZ 0.747227 0.000000 0.000000 0.000000 0.000000
25 I 1 YZ 0.000000 0.747227 0.000000 0.000000 0.000000
26 I 1 S 0.000000 0.000000 0.000000 0.000000 0.000000
27 I 1 X 0.003794 0.000000 0.000000 0.000000 0.000000
28 I 1 Y 0.000000 0.003794 0.000000 0.000000 0.000000
29 I 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
30 I 1 S 0.000000 0.000000 0.000000 0.000000 0.000000
31 I 1 X -0.004181 0.000000 0.000000 0.000000 0.000000
32 I 1 Y 0.000000 -0.004181 0.000000 0.000000 0.000000
33 I 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
34 I 2 S 0.000000 0.000000 0.000000 0.000000 0.000000
35 I 2 S 0.000000 0.000000 0.000000 0.000000 0.000000
36 I 2 X 0.001013 0.000000 0.000000 0.000000 0.000000
37 I 2 Y 0.000000 0.001013 0.000000 0.000000 0.000000
38 I 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
39 I 2 S 0.000000 0.000000 0.000000 0.000000 0.000000
40 I 2 X -0.003566 0.000000 0.000000 0.000000 0.000000
41 I 2 Y 0.000000 -0.003566 0.000000 0.000000 0.000000
42 I 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
43 I 2 XX 0.000000 0.000000 0.000000 -0.249095 -0.249095
44 I 2 YY 0.000000 0.000000 0.000000 0.249095 0.249095
45 I 2 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000
46 I 2 XY 0.000000 0.000000 -0.287630 0.000000 0.000000
47 I 2 XZ -0.287671 0.000000 0.000000 0.000000 0.000000
48 I 2 YZ 0.000000 -0.287671 0.000000 0.000000 0.000000
49 I 2 S 0.000000 0.000000 0.000000 0.000000 0.000000
50 I 2 X 0.006501 0.000000 0.000000 0.000000 0.000000
51 I 2 Y 0.000000 0.006501 0.000000 0.000000 0.000000
52 I 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
53 I 2 XX 0.000000 0.000000 0.000000 0.647167 0.647167
54 I 2 YY 0.000000 0.000000 0.000000 -0.647167 -0.647167
55 I 2 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000
56 I 2 XY 0.000000 0.000000 0.747284 0.000000 0.000000
57 I 2 XZ 0.747227 0.000000 0.000000 0.000000 0.000000
58 I 2 YZ 0.000000 0.747227 0.000000 0.000000 0.000000
59 I 2 S 0.000000 0.000000 0.000000 0.000000 0.000000
60 I 2 X -0.003794 0.000000 0.000000 0.000000 0.000000
61 I 2 Y 0.000000 -0.003794 0.000000 0.000000 0.000000
62 I 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
63 I 2 S 0.000000 0.000000 0.000000 0.000000 0.000000
64 I 2 X 0.004181 0.000000 0.000000 0.000000 0.000000
65 I 2 Y 0.000000 0.004181 0.000000 0.000000 0.000000
66 I 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
46 47 48 49 50
-2.4391 -0.9163 -0.8041 -0.4465 -0.4327
AU AG B1U AG B3U
1 I 1 S 0.000000 0.015485 0.016797 -0.004436 0.000000
2 I 1 S 0.000000 -0.056346 -0.061814 0.015923 0.000000
3 I 1 X 0.000000 0.000000 0.000000 0.000000 -0.040867
4 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
5 I 1 Z 0.000000 -0.008709 0.004312 -0.040928 0.000000
6 I 1 S 0.000000 0.172442 0.185706 -0.050072 0.000000
7 I 1 X 0.000000 0.000000 0.000000 0.000000 0.150226
8 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
9 I 1 Z 0.000000 0.031839 -0.015818 0.150256 0.000000
10 I 1 XX 0.000000 -0.006078 -0.002146 -0.001748 0.000000
11 I 1 YY 0.000000 -0.006078 -0.002146 -0.001748 0.000000
12 I 1 ZZ 0.000000 0.002400 -0.005856 0.006394 0.000000
13 I 1 XY -0.287630 0.000000 0.000000 0.000000 0.000000
14 I 1 XZ 0.000000 0.000000 0.000000 0.000000 0.002939
15 I 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 I 1 S 0.000000 -0.283516 -0.337784 0.108486 0.000000
17 I 1 X 0.000000 0.000000 0.000000 0.000000 -0.336456
18 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
19 I 1 Z 0.000000 -0.069897 0.035072 -0.334963 0.000000
20 I 1 XX 0.000000 -0.016827 -0.015810 -0.003130 0.000000
21 I 1 YY 0.000000 -0.016827 -0.015810 -0.003130 0.000000
22 I 1 ZZ 0.000000 -0.039570 -0.005564 -0.025324 0.000000
23 I 1 XY 0.747285 0.000000 0.000000 0.000000 0.000000
24 I 1 XZ 0.000000 0.000000 0.000000 0.000000 -0.007975
25 I 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
26 I 1 S 0.000000 0.384388 0.404383 -0.113335 0.000000
27 I 1 X 0.000000 0.000000 0.000000 0.000000 0.412858
28 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
29 I 1 Z 0.000000 0.080645 -0.043877 0.402785 0.000000
30 I 1 S 0.000000 0.358170 0.453086 -0.132415 0.000000
31 I 1 X 0.000000 0.000000 0.000000 0.000000 0.369733
32 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
33 I 1 Z 0.000000 0.039217 0.005468 0.323784 0.000000
34 I 2 S 0.000000 0.015485 -0.016797 -0.004436 0.000000
35 I 2 S 0.000000 -0.056346 0.061814 0.015923 0.000000
36 I 2 X 0.000000 0.000000 0.000000 0.000000 -0.040867
37 I 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
38 I 2 Z 0.000000 0.008709 0.004312 0.040928 0.000000
39 I 2 S 0.000000 0.172442 -0.185706 -0.050072 0.000000
40 I 2 X 0.000000 0.000000 0.000000 0.000000 0.150226
41 I 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
42 I 2 Z 0.000000 -0.031839 -0.015818 -0.150256 0.000000
43 I 2 XX 0.000000 -0.006078 0.002146 -0.001748 0.000000
44 I 2 YY 0.000000 -0.006078 0.002146 -0.001748 0.000000
45 I 2 ZZ 0.000000 0.002400 0.005856 0.006394 0.000000
46 I 2 XY 0.287630 0.000000 0.000000 0.000000 0.000000
47 I 2 XZ 0.000000 0.000000 0.000000 0.000000 -0.002939
48 I 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
49 I 2 S 0.000000 -0.283516 0.337784 0.108486 0.000000
50 I 2 X 0.000000 0.000000 0.000000 0.000000 -0.336456
51 I 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
52 I 2 Z 0.000000 0.069897 0.035072 0.334963 0.000000
53 I 2 XX 0.000000 -0.016827 0.015810 -0.003130 0.000000
54 I 2 YY 0.000000 -0.016827 0.015810 -0.003130 0.000000
55 I 2 ZZ 0.000000 -0.039570 0.005564 -0.025324 0.000000
56 I 2 XY -0.747285 0.000000 0.000000 0.000000 0.000000
57 I 2 XZ 0.000000 0.000000 0.000000 0.000000 0.007975
58 I 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
59 I 2 S 0.000000 0.384388 -0.404383 -0.113335 0.000000
60 I 2 X 0.000000 0.000000 0.000000 0.000000 0.412858
61 I 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
62 I 2 Z 0.000000 -0.080645 -0.043877 -0.402785 0.000000
63 I 2 S 0.000000 0.358170 -0.453086 -0.132415 0.000000
64 I 2 X 0.000000 0.000000 0.000000 0.000000 0.369733
65 I 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
66 I 2 Z 0.000000 -0.039217 0.005468 -0.323784 0.000000
51 52 53 54 55
-0.4327 -0.3660 -0.3660 -0.0430 0.4749
B2U B2G B3G B1U AG
1 I 1 S 0.000000 0.000000 0.000000 0.004099 0.016296
2 I 1 S 0.000000 0.000000 0.000000 -0.016032 -0.012109
3 I 1 X 0.000000 -0.043516 0.000000 0.000000 0.000000
4 I 1 Y -0.040867 0.000000 -0.043516 0.000000 0.000000
5 I 1 Z 0.000000 0.000000 0.000000 -0.042391 0.008722
6 I 1 S 0.000000 0.000000 0.000000 0.043443 0.286723
7 I 1 X 0.000000 0.160083 0.000000 0.000000 0.000000
8 I 1 Y 0.150226 0.000000 0.160083 0.000000 0.000000
9 I 1 Z 0.000000 0.000000 0.000000 0.155842 -0.032721
10 I 1 XX 0.000000 0.000000 0.000000 0.004664 -0.012571
11 I 1 YY 0.000000 0.000000 0.000000 0.004664 -0.012571
12 I 1 ZZ 0.000000 0.000000 0.000000 -0.011243 -0.015255
13 I 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 I 1 XZ 0.000000 -0.002151 0.000000 0.000000 0.000000
15 I 1 YZ 0.002939 0.000000 -0.002151 0.000000 0.000000
16 I 1 S 0.000000 0.000000 0.000000 -0.093456 0.365630
17 I 1 X 0.000000 -0.359691 0.000000 0.000000 0.000000
18 I 1 Y -0.336456 0.000000 -0.359691 0.000000 0.000000
19 I 1 Z 0.000000 0.000000 0.000000 -0.348900 0.080738
20 I 1 XX 0.000000 0.000000 0.000000 -0.017554 -0.175758
21 I 1 YY 0.000000 0.000000 0.000000 -0.017554 -0.175758
22 I 1 ZZ 0.000000 0.000000 0.000000 0.026492 -0.168044
23 I 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
24 I 1 XZ 0.000000 0.005959 0.000000 0.000000 0.000000
25 I 1 YZ -0.007975 0.000000 0.005959 0.000000 0.000000
26 I 1 S 0.000000 0.000000 0.000000 0.092939 1.428256
27 I 1 X 0.000000 0.449245 0.000000 0.000000 0.000000
28 I 1 Y 0.412858 0.000000 0.449245 0.000000 0.000000
29 I 1 Z 0.000000 0.000000 0.000000 0.396795 -0.218055
30 I 1 S 0.000000 0.000000 0.000000 0.274433 -1.288508
31 I 1 X 0.000000 0.419585 0.000000 0.000000 0.000000
32 I 1 Y 0.369733 0.000000 0.419585 0.000000 0.000000
33 I 1 Z 0.000000 0.000000 0.000000 0.699747 0.270714
34 I 2 S 0.000000 0.000000 0.000000 -0.004099 0.016296
35 I 2 S 0.000000 0.000000 0.000000 0.016032 -0.012109
36 I 2 X 0.000000 0.043516 0.000000 0.000000 0.000000
37 I 2 Y -0.040867 0.000000 0.043516 0.000000 0.000000
38 I 2 Z 0.000000 0.000000 0.000000 -0.042391 -0.008722
39 I 2 S 0.000000 0.000000 0.000000 -0.043443 0.286723
40 I 2 X 0.000000 -0.160083 0.000000 0.000000 0.000000
41 I 2 Y 0.150226 0.000000 -0.160083 0.000000 0.000000
42 I 2 Z 0.000000 0.000000 0.000000 0.155842 0.032721
43 I 2 XX 0.000000 0.000000 0.000000 -0.004664 -0.012571
44 I 2 YY 0.000000 0.000000 0.000000 -0.004664 -0.012571
45 I 2 ZZ 0.000000 0.000000 0.000000 0.011243 -0.015255
46 I 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
47 I 2 XZ 0.000000 -0.002151 0.000000 0.000000 0.000000
48 I 2 YZ -0.002939 0.000000 -0.002151 0.000000 0.000000
49 I 2 S 0.000000 0.000000 0.000000 0.093456 0.365630
50 I 2 X 0.000000 0.359691 0.000000 0.000000 0.000000
51 I 2 Y -0.336456 0.000000 0.359691 0.000000 0.000000
52 I 2 Z 0.000000 0.000000 0.000000 -0.348900 -0.080738
53 I 2 XX 0.000000 0.000000 0.000000 0.017554 -0.175758
54 I 2 YY 0.000000 0.000000 0.000000 0.017554 -0.175758
55 I 2 ZZ 0.000000 0.000000 0.000000 -0.026492 -0.168044
56 I 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
57 I 2 XZ 0.000000 0.005959 0.000000 0.000000 0.000000
58 I 2 YZ 0.007975 0.000000 0.005959 0.000000 0.000000
59 I 2 S 0.000000 0.000000 0.000000 -0.092939 1.428256
60 I 2 X 0.000000 -0.449245 0.000000 0.000000 0.000000
61 I 2 Y 0.412858 0.000000 -0.449245 0.000000 0.000000
62 I 2 Z 0.000000 0.000000 0.000000 0.396795 0.218055
63 I 2 S 0.000000 0.000000 0.000000 -0.274433 -1.288508
64 I 2 X 0.000000 -0.419585 0.000000 0.000000 0.000000
65 I 2 Y 0.369733 0.000000 -0.419585 0.000000 0.000000
66 I 2 Z 0.000000 0.000000 0.000000 0.699747 -0.270714
56 57 58 59 60
0.5203 0.5417 0.5417 0.5898 0.5898
B1U B3U B2U B2G B3G
1 I 1 S 0.008917 0.000000 0.000000 0.000000 0.000000
2 I 1 S -0.007718 0.000000 0.000000 0.000000 0.000000
3 I 1 X 0.000000 -0.050523 0.000000 -0.048960 0.000000
4 I 1 Y 0.000000 0.000000 -0.050523 0.000000 -0.048960
5 I 1 Z 0.044150 0.000000 0.000000 0.000000 0.000000
6 I 1 S 0.154510 0.000000 0.000000 0.000000 0.000000
7 I 1 X 0.000000 0.189065 0.000000 0.183498 0.000000
8 I 1 Y 0.000000 0.000000 0.189065 0.000000 0.183498
9 I 1 Z -0.164988 0.000000 0.000000 0.000000 0.000000
10 I 1 XX -0.004914 0.000000 0.000000 0.000000 0.000000
11 I 1 YY -0.004914 0.000000 0.000000 0.000000 0.000000
12 I 1 ZZ -0.011551 0.000000 0.000000 0.000000 0.000000
13 I 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 I 1 XZ 0.000000 -0.003355 0.000000 0.005417 0.000000
15 I 1 YZ 0.000000 0.000000 -0.003355 0.000000 0.005417
16 I 1 S 0.199175 0.000000 0.000000 0.000000 0.000000
17 I 1 X 0.000000 -0.460665 0.000000 -0.450468 0.000000
18 I 1 Y 0.000000 0.000000 -0.460665 0.000000 -0.450468
19 I 1 Z 0.399919 0.000000 0.000000 0.000000 0.000000
20 I 1 XX -0.107465 0.000000 0.000000 0.000000 0.000000
21 I 1 YY -0.107465 0.000000 0.000000 0.000000 0.000000
22 I 1 ZZ -0.088300 0.000000 0.000000 0.000000 0.000000
23 I 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
24 I 1 XZ 0.000000 0.009437 0.000000 -0.015022 0.000000
25 I 1 YZ 0.000000 0.000000 0.009437 0.000000 -0.015022
26 I 1 S 0.770101 0.000000 0.000000 0.000000 0.000000
27 I 1 X 0.000000 1.110514 0.000000 1.148898 0.000000
28 I 1 Y 0.000000 0.000000 1.110514 0.000000 1.148898
29 I 1 Z -0.954286 0.000000 0.000000 0.000000 0.000000
30 I 1 S -0.535564 0.000000 0.000000 0.000000 0.000000
31 I 1 X 0.000000 -0.884747 0.000000 -1.135980 0.000000
32 I 1 Y 0.000000 0.000000 -0.884747 0.000000 -1.135980
33 I 1 Z 0.963406 0.000000 0.000000 0.000000 0.000000
34 I 2 S -0.008917 0.000000 0.000000 0.000000 0.000000
35 I 2 S 0.007718 0.000000 0.000000 0.000000 0.000000
36 I 2 X 0.000000 -0.050523 0.000000 0.048960 0.000000
37 I 2 Y 0.000000 0.000000 -0.050523 0.000000 0.048960
38 I 2 Z 0.044150 0.000000 0.000000 0.000000 0.000000
39 I 2 S -0.154510 0.000000 0.000000 0.000000 0.000000
40 I 2 X 0.000000 0.189065 0.000000 -0.183498 0.000000
41 I 2 Y 0.000000 0.000000 0.189065 0.000000 -0.183498
42 I 2 Z -0.164988 0.000000 0.000000 0.000000 0.000000
43 I 2 XX 0.004914 0.000000 0.000000 0.000000 0.000000
44 I 2 YY 0.004914 0.000000 0.000000 0.000000 0.000000
45 I 2 ZZ 0.011551 0.000000 0.000000 0.000000 0.000000
46 I 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
47 I 2 XZ 0.000000 0.003355 0.000000 0.005417 0.000000
48 I 2 YZ 0.000000 0.000000 0.003355 0.000000 0.005417
49 I 2 S -0.199175 0.000000 0.000000 0.000000 0.000000
50 I 2 X 0.000000 -0.460665 0.000000 0.450468 0.000000
51 I 2 Y 0.000000 0.000000 -0.460665 0.000000 0.450468
52 I 2 Z 0.399919 0.000000 0.000000 0.000000 0.000000
53 I 2 XX 0.107465 0.000000 0.000000 0.000000 0.000000
54 I 2 YY 0.107465 0.000000 0.000000 0.000000 0.000000
55 I 2 ZZ 0.088300 0.000000 0.000000 0.000000 0.000000
56 I 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
57 I 2 XZ 0.000000 -0.009437 0.000000 -0.015022 0.000000
58 I 2 YZ 0.000000 0.000000 -0.009437 0.000000 -0.015022
59 I 2 S -0.770101 0.000000 0.000000 0.000000 0.000000
60 I 2 X 0.000000 1.110514 0.000000 -1.148898 0.000000
61 I 2 Y 0.000000 0.000000 1.110514 0.000000 -1.148898
62 I 2 Z -0.954286 0.000000 0.000000 0.000000 0.000000
63 I 2 S 0.535564 0.000000 0.000000 0.000000 0.000000
64 I 2 X 0.000000 -0.884747 0.000000 1.135980 0.000000
65 I 2 Y 0.000000 0.000000 -0.884747 0.000000 1.135980
66 I 2 Z 0.963406 0.000000 0.000000 0.000000 0.000000
61 62 63 64 65
0.6218 0.6364 4.4257 4.6417 228.9409
B1U AG AG B1U AG
1 I 1 S -0.013921 0.004137 -0.035174 -0.035000 -0.483375
2 I 1 S -0.005849 -0.003280 0.236820 0.245923 2.774880
3 I 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
4 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
5 I 1 Z 0.025246 -0.050758 -0.000331 -0.002515 0.000040
6 I 1 S -0.280880 0.072481 -0.144007 -0.118627 14.726298
7 I 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
9 I 1 Z -0.094776 0.190359 0.001479 0.009536 -0.000161
10 I 1 XX 0.025351 -0.001266 -0.023987 -0.030210 -7.151309
11 I 1 YY 0.025351 -0.001266 -0.023987 -0.030210 -7.151309
12 I 1 ZZ -0.005659 -0.007702 -0.026108 -0.022699 -7.151205
13 I 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 I 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 I 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 I 1 S -0.450118 0.114539 7.848089 8.082806 -1.454169
17 I 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
18 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
19 I 1 Z 0.235490 -0.469011 -0.006106 -0.024284 0.000557
20 I 1 XX 0.109544 -0.066062 -3.838314 -3.922416 0.591164
21 I 1 YY 0.109544 -0.066062 -3.838314 -3.922416 0.591164
22 I 1 ZZ 0.196602 -0.046905 -3.831942 -3.944561 0.590781
23 I 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
24 I 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
25 I 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
26 I 1 S -1.504622 0.376501 3.066014 3.291586 -0.359904
27 I 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
28 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
29 I 1 Z -0.696676 1.208187 0.045189 0.084031 -0.003937
30 I 1 S 2.088576 -0.150222 -0.951980 -1.386912 0.095263
31 I 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
32 I 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
33 I 1 Z 1.340627 -0.940535 -0.021125 -0.294270 0.001573
34 I 2 S 0.013921 0.004137 -0.035174 0.035000 -0.483375
35 I 2 S 0.005849 -0.003280 0.236820 -0.245923 2.774880
36 I 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
37 I 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
38 I 2 Z 0.025246 0.050758 0.000331 -0.002515 -0.000040
39 I 2 S 0.280880 0.072481 -0.144007 0.118627 14.726298
40 I 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
41 I 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
42 I 2 Z -0.094776 -0.190359 -0.001479 0.009536 0.000161
43 I 2 XX -0.025351 -0.001266 -0.023987 0.030210 -7.151309
44 I 2 YY -0.025351 -0.001266 -0.023987 0.030210 -7.151309
45 I 2 ZZ 0.005659 -0.007702 -0.026108 0.022699 -7.151205
46 I 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
47 I 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
48 I 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
49 I 2 S 0.450118 0.114539 7.848089 -8.082806 -1.454169
50 I 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
51 I 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
52 I 2 Z 0.235490 0.469011 0.006106 -0.024284 -0.000557
53 I 2 XX -0.109544 -0.066062 -3.838314 3.922416 0.591164
54 I 2 YY -0.109544 -0.066062 -3.838314 3.922416 0.591164
55 I 2 ZZ -0.196602 -0.046905 -3.831942 3.944561 0.590781
56 I 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
57 I 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
58 I 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
59 I 2 S 1.504622 0.376501 3.066014 -3.291586 -0.359904
60 I 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
61 I 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
62 I 2 Z -0.696676 -1.208187 -0.045189 0.084031 0.003937
63 I 2 S -2.088576 -0.150222 -0.951980 1.386912 0.095263
64 I 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 I 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
66 I 2 Z 1.340627 0.940535 0.021125 -0.294270 -0.001573
66
229.0610
B1U
1 I 1 S -0.483421
2 I 1 S 2.774098
3 I 1 X 0.000000
4 I 1 Y 0.000000
5 I 1 Z 0.000245
6 I 1 S 14.728396
7 I 1 X 0.000000
8 I 1 Y 0.000000
9 I 1 Z -0.000953
10 I 1 XX -7.152651
11 I 1 YY -7.152651
12 I 1 ZZ -7.153300
13 I 1 XY 0.000000
14 I 1 XZ 0.000000
15 I 1 YZ 0.000000
16 I 1 S -1.499602
17 I 1 X 0.000000
18 I 1 Y 0.000000
19 I 1 Z 0.002411
20 I 1 XX 0.610582
21 I 1 YY 0.610582
22 I 1 ZZ 0.612664
23 I 1 XY 0.000000
24 I 1 XZ 0.000000
25 I 1 YZ 0.000000
26 I 1 S -0.389864
27 I 1 X 0.000000
28 I 1 Y 0.000000
29 I 1 Z -0.007974
30 I 1 S 0.139007
31 I 1 X 0.000000
32 I 1 Y 0.000000
33 I 1 Z 0.027793
34 I 2 S 0.483421
35 I 2 S -2.774098
36 I 2 X 0.000000
37 I 2 Y 0.000000
38 I 2 Z 0.000245
39 I 2 S -14.728396
40 I 2 X 0.000000
41 I 2 Y 0.000000
42 I 2 Z -0.000953
43 I 2 XX 7.152651
44 I 2 YY 7.152651
45 I 2 ZZ 7.153300
46 I 2 XY 0.000000
47 I 2 XZ 0.000000
48 I 2 YZ 0.000000
49 I 2 S 1.499602
50 I 2 X 0.000000
51 I 2 Y 0.000000
52 I 2 Z 0.002411
53 I 2 XX -0.610582
54 I 2 YY -0.610582
55 I 2 ZZ -0.612664
56 I 2 XY 0.000000
57 I 2 XZ 0.000000
58 I 2 YZ 0.000000
59 I 2 S 0.389864
60 I 2 X 0.000000
61 I 2 Y 0.000000
62 I 2 Z -0.007974
63 I 2 S -0.139007
64 I 2 X 0.000000
65 I 2 Y 0.000000
66 I 2 Z 0.027793
...... END OF RHF CALCULATION ......
NSERCH= 3 ENERGY= -13775.6852205
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 I 53.0 0.0000000 0.0000000 0.0000142
2 I 53.0 0.0000000 0.0000000 -0.0000142
MAXIMUM GRADIENT = 0.0000142 RMS GRADIENT = 0.0000082
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
I2-Molekuel
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
I 53.0 0.0000000000 0.0000000000 1.4323763167
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
I 53.0 0.0000000000 0.0000000000 -1.4323763167
I 53.0 0.0000000000 0.0000000000 1.4323763167
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
I I
1 I 0.0000000 2.8647526 *
2 I 2.8647526 * 0.0000000
* ... LESS THAN 3.000
NUCLEAR ENERGY = 518.8786200189
ELECTRONIC ENERGY = -14294.5638404883
TOTAL ENERGY = -13775.6852204694
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -19987.9075590303
TWO ELECTRON ENERGY = 5693.3437185420
NUCLEAR REPULSION ENERGY = 518.8786200189
------------------
TOTAL ENERGY = -13775.6852204694
ELECTRON-ELECTRON POTENTIAL ENERGY = 5693.3437185420
NUCLEUS-ELECTRON POTENTIAL ENERGY = -33726.4785938489
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 518.8786200189
------------------
TOTAL POTENTIAL ENERGY = -27514.2562552879
TOTAL KINETIC ENERGY = 13738.5710348186
VIRIAL RATIO (V/T) = 2.0027014589
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -8601.2201375816
BARE H ENERGY= -19987.9075590303
ELECTRONIC ENERGY = -14294.5638483059
KINETIC ENERGY= 13738.5710348186
N-N REPULSION= 518.8786200189
TOTAL ENERGY= -13775.6852282870
SIGMA PART(1+2)= -9985.2278251716
(K,V1,2)= 9737.9178378927 -22975.6062532142 3252.4605901499
PI PART(1+2)= -4309.3360231344
(K,V1,2)= 4000.6531969259 -10750.8723406347 2440.8831205744
SIGMA SKELETON, ERROR= -9466.3492051527 0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 1.000000 1.000000 1.000000 1.000000 1.000000
2 1.000000 1.000000 1.000000 1.000000 1.000000
6 7 8 9 10
2.000000 2.000000 2.000000 2.000000 2.000000
1 1.000000 1.000000 1.000000 1.000000 1.000000
2 1.000000 1.000000 1.000000 1.000000 1.000000
11 12 13 14 15
2.000000 2.000000 2.000000 2.000000 2.000000
1 1.000000 1.000000 1.000000 1.000000 1.000000
2 1.000000 1.000000 1.000000 1.000000 1.000000
16 17 18 19 20
2.000000 2.000000 2.000000 2.000000 2.000000
1 1.000000 1.000000 1.000000 1.000000 1.000000
2 1.000000 1.000000 1.000000 1.000000 1.000000
21 22 23 24 25
2.000000 2.000000 2.000000 2.000000 2.000000
1 1.000000 1.000000 1.000000 1.000000 1.000000
2 1.000000 1.000000 1.000000 1.000000 1.000000
26 27 28 29 30
2.000000 2.000000 2.000000 2.000000 2.000000
1 1.000000 1.000000 1.000000 1.000000 1.000000
2 1.000000 1.000000 1.000000 1.000000 1.000000
31 32 33 34 35
2.000000 2.000000 2.000000 2.000000 2.000000
1 1.000000 1.000000 1.000000 1.000000 1.000000
2 1.000000 1.000000 1.000000 1.000000 1.000000
36 37 38 39 40
2.000000 2.000000 2.000000 2.000000 2.000000
1 1.000000 1.000000 1.000000 1.000000 1.000000
2 1.000000 1.000000 1.000000 1.000000 1.000000
41 42 43 44 45
2.000000 2.000000 2.000000 2.000000 2.000000
1 1.000000 1.000000 1.000000 1.000000 1.000000
2 1.000000 1.000000 1.000000 1.000000 1.000000
46 47 48 49 50
2.000000 2.000000 2.000000 2.000000 2.000000
1 1.000000 1.000000 1.000000 1.000000 1.000000
2 1.000000 1.000000 1.000000 1.000000 1.000000
51 52 53
2.000000 2.000000 2.000000
1 1.000000 1.000000 1.000000
2 1.000000 1.000000 1.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 I 1 S 1.98230 1.99705
2 I 1 S 2.06564 1.95726
3 I 1 X 1.99940 1.99944
4 I 1 Y 1.99940 1.99944
5 I 1 Z 1.99914 1.99913
6 I 1 S 2.12868 0.91710
7 I 1 X 1.99911 1.99307
8 I 1 Y 1.99911 1.99307
9 I 1 Z 1.99858 1.98837
10 I 1 XX 1.27214 1.70586
11 I 1 YY 1.27214 1.70586
12 I 1 ZZ 1.27196 1.70564
13 I 1 XY 2.00000 2.00000
14 I 1 XZ 1.99999 1.99999
15 I 1 YZ 1.99999 1.99999
16 I 1 S 2.04890 0.99865
17 I 1 X 1.99073 1.93118
18 I 1 Y 1.99073 1.93118
19 I 1 Z 1.98019 1.87485
20 I 1 XX 1.30868 1.67723
21 I 1 YY 1.30868 1.67723
22 I 1 ZZ 1.31806 1.68150
23 I 1 XY 2.00000 2.00000
24 I 1 XZ 1.99995 1.99992
25 I 1 YZ 1.99995 1.99992
26 I 1 S 1.01178 0.99998
27 I 1 X 1.00031 1.00638
28 I 1 Y 1.00031 1.00638
29 I 1 Z 0.52009 0.56819
30 I 1 S 1.00803 0.93502
31 I 1 X 1.01052 1.07002
32 I 1 Y 1.01052 1.07002
33 I 1 Z 0.50504 0.61108
34 I 2 S 1.98230 1.99705
35 I 2 S 2.06564 1.95726
36 I 2 X 1.99940 1.99944
37 I 2 Y 1.99940 1.99944
38 I 2 Z 1.99914 1.99913
39 I 2 S 2.12868 0.91710
40 I 2 X 1.99911 1.99307
41 I 2 Y 1.99911 1.99307
42 I 2 Z 1.99858 1.98837
43 I 2 XX 1.27214 1.70586
44 I 2 YY 1.27214 1.70586
45 I 2 ZZ 1.27196 1.70564
46 I 2 XY 2.00000 2.00000
47 I 2 XZ 1.99999 1.99999
48 I 2 YZ 1.99999 1.99999
49 I 2 S 2.04890 0.99865
50 I 2 X 1.99073 1.93118
51 I 2 Y 1.99073 1.93118
52 I 2 Z 1.98019 1.87485
53 I 2 XX 1.30868 1.67723
54 I 2 YY 1.30868 1.67723
55 I 2 ZZ 1.31806 1.68150
56 I 2 XY 2.00000 2.00000
57 I 2 XZ 1.99995 1.99992
58 I 2 YZ 1.99995 1.99992
59 I 2 S 1.01178 0.99998
60 I 2 X 1.00031 1.00638
61 I 2 Y 1.00031 1.00638
62 I 2 Z 0.52009 0.56819
63 I 2 S 1.00803 0.93502
64 I 2 X 1.01052 1.07002
65 I 2 Y 1.01052 1.07002
66 I 2 Z 0.50504 0.61108
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2
1 52.8945618
2 0.1054382 52.8945618
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 I 53.000000 0.000000 53.000000 0.000000
2 I 53.000000 0.000000 53.000000 0.000000
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 2.865 0.957
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 I 0.957 0.957 0.000
2 I 0.957 0.957 0.000
Input
!
! I2-Molekuel
!
$CONTRL ECP=SBK SCFTYP=RHF MULT=1 RUNTYP=OPTIMIZE COORD=UNIQUE $END
$SYSTEM TIMLIM=1000 MEMORY=100000 $END
$BASIS GBASIS=N21 NGAUSS=3 $END
$GUESS GUESS=HUCKEL $END
$DATA
I2-Molekuel
DNH 2
I 53.0 0.00000 0.00000 1.40000
$END
Output
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN
MPLEVL= 0 LOCAL =NONE UNITS =ANGS
MULT = 1 ICHARG= 0 MAXIT = 30
NPRINT= 7 IREST = 0 COORD =UNIQUE
ECP =SBKJC NORMF = 0 NORMP = 0
ITOL = 20 ICUT = 9 NZVAR = 0
NOSYM = 0 INTTYP=POPLE GEOM =INPUT
PLTORB= F MOLPLT= F RPAC = F
AIMPAC= F FRIEND= CITYP =NONE
--------------
ECP POTENTIALS
--------------
PARAMETERS FOR "SBKJC-53" ON ATOM 1 WITH ZCORE 46 AND LMAX 3 ARE
FOR L= 3 COEFF N ZETA
1 -3.69639 1 0.97628
2 -14.00305 1 4.33343
FOR L= 0 COEFF N ZETA
1 12.11123 0 4.13071
2 -41.09206 2 1.33375
3 70.73761 2 1.49121
FOR L= 1 COEFF N ZETA
1 10.59271 0 3.04692
2 -46.02273 2 1.06339
3 65.05047 2 1.14405
FOR L= 2 COEFF N ZETA
1 9.73089 0 3.93063
2 13.98880 2 1.06920
PARAMETERS FOR "SBKJC-53" ON ATOM 2 ARE THE SAME AS ATOM 1
THE ECP RUN REMOVES 92 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS.
THE ADJUSTED NUCLEAR REPULSION ENERGY= 9.2606018617
ECP ANGULAR INTS......... 0.00 SECONDS
-------------------
RHF SCF CALCULATION
-------------------
NUCLEAR ENERGY = 9.2606018617
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY CONV= 1.00E-05
SOSCF WILL OPTIMIZE 413 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF STEP= 40565 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 0 -20.019871894 -20.019871894 0.692825521 0.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -22.315706601 -2.295834707 0.049467747 0.030108242
3 2 0 -22.319015750 -0.003309149 0.009029138 0.005248663
4 3 0 -22.319143557 -0.000127807 0.000630099 0.000371123
5 4 0 -22.319144272 -0.000000716 0.000136035 0.000079547
6 5 0 -22.319144301 -0.000000029 0.000009962 0.000004393
7 6 0 -22.319144301 0.000000000 0.000002109 0.000001019
8 7 0 -22.319144301 0.000000000 0.000000246 0.000000057
-----------------
DENSITY CONVERGED
-----------------
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -55.3077372341
TWO ELECTRON ENERGY = 23.7279910712
NUCLEAR REPULSION ENERGY = 9.2606018617
------------------
TOTAL ENERGY = -22.3191443012
ELECTRON-ELECTRON POTENTIAL ENERGY = 23.7279910712
NUCLEUS-ELECTRON POTENTIAL ENERGY = -61.5377057892
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.2606018617
------------------
TOTAL POTENTIAL ENERGY = -28.5491128563
TOTAL KINETIC ENERGY = 6.2299685551
VIRIAL RATIO (V/T) = 4.5825452575
NSERCH= 3 ENERGY= -22.3198262
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 I 53.0 0.0000000 0.0000000 0.0000125
2 I 53.0 0.0000000 0.0000000 -0.0000125
MAXIMUM GRADIENT = 0.0000125 RMS GRADIENT = 0.0000072
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
I2-Molekuel
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
I 53.0 0.0000000000 0.0000000000 1.4306157890
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
I 53.0 0.0000000000 0.0000000000 -1.4306157890
I 53.0 0.0000000000 0.0000000000 1.4306157890
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
I I
1 I 0.0000000 2.8612316 *
2 I 2.8612316 * 0.0000000
* ... LESS THAN 3.000
NUCLEAR ENERGY = 9.0624210258
ELECTRONIC ENERGY = -31.3822472641
TOTAL ENERGY = -22.3198262383
------------------
MOLECULAR ORBITALS
------------------
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -54.9457436319
TWO ELECTRON ENERGY = 23.5634963677
NUCLEAR REPULSION ENERGY = 9.0624210258
------------------
TOTAL ENERGY = -22.3198262383
ELECTRON-ELECTRON POTENTIAL ENERGY = 23.5634963677
NUCLEUS-ELECTRON POTENTIAL ENERGY = -61.1541457326
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.0624210258
------------------
TOTAL POTENTIAL ENERGY = -28.5282283391
TOTAL KINETIC ENERGY = 6.2084021007
VIRIAL RATIO (V/T) = 4.5950999752
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -7.8187514009
BARE H ENERGY= -54.9457436319
ELECTRONIC ENERGY = -31.3822475164
KINETIC ENERGY= 6.2084021007
N-N REPULSION= 9.0624210258
TOTAL ENERGY= -22.3198264906
SIGMA PART(1+2)= -14.9282992069
(K,V1,2)= 2.4096361881 -27.6983712850 10.3604358901
PI PART(1+2)= -16.4539483096
(K,V1,2)= 3.7987659127 -33.4557744476 13.2030602254
SIGMA SKELETON, ERROR= -5.8658781810 0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 1.000000 1.000000 1.000000 1.000000 1.000000
2 1.000000 1.000000 1.000000 1.000000 1.000000
6 7
2.000000 2.000000
1 1.000000 1.000000
2 1.000000 1.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 I 1 S 0.00000 0.00000
2 I 1 S 0.00001 0.00002
3 I 1 X 0.00000 0.00000
4 I 1 Y 0.00000 0.00000
5 I 1 Z 0.00000 0.00000
6 I 1 S 0.00185 0.00000
7 I 1 X 0.00016 0.00032
8 I 1 Y 0.00016 0.00032
9 I 1 Z 0.00007 0.00014
10 I 1 XX -0.00021 0.00002
11 I 1 YY -0.00021 0.00002
12 I 1 ZZ -0.00021 0.00002
13 I 1 XY 0.00000 0.00000
14 I 1 XZ 0.00000 0.00000
15 I 1 YZ 0.00000 0.00000
16 I 1 S 0.27751 0.01036
17 I 1 X -0.04240 0.00872
18 I 1 Y -0.04240 0.00872
19 I 1 Z -0.01948 0.00331
20 I 1 XX -0.19715 0.03183
21 I 1 YY -0.19715 0.03183
22 I 1 ZZ -0.19662 0.03076
23 I 1 XY 0.00000 0.00000
24 I 1 XZ 0.00001 0.00002
25 I 1 YZ 0.00001 0.00002
26 I 1 S 1.40788 0.95522
27 I 1 X 0.91677 0.88912
28 I 1 Y 0.91677 0.88912
29 I 1 Z 0.44130 0.40653
30 I 1 S 0.90272 0.90669
31 I 1 X 1.12547 1.10182
32 I 1 Y 1.12547 1.10182
33 I 1 Z 0.57969 0.62327
34 I 2 S 0.00000 0.00000
35 I 2 S 0.00001 0.00002
36 I 2 X 0.00000 0.00000
37 I 2 Y 0.00000 0.00000
38 I 2 Z 0.00000 0.00000
39 I 2 S 0.00185 0.00000
40 I 2 X 0.00016 0.00032
41 I 2 Y 0.00016 0.00032
42 I 2 Z 0.00007 0.00014
43 I 2 XX -0.00021 0.00002
44 I 2 YY -0.00021 0.00002
45 I 2 ZZ -0.00021 0.00002
46 I 2 XY 0.00000 0.00000
47 I 2 XZ 0.00000 0.00000
48 I 2 YZ 0.00000 0.00000
49 I 2 S 0.27751 0.01036
50 I 2 X -0.04240 0.00872
51 I 2 Y -0.04240 0.00872
52 I 2 Z -0.01948 0.00331
53 I 2 XX -0.19715 0.03183
54 I 2 YY -0.19715 0.03183
55 I 2 ZZ -0.19662 0.03076
56 I 2 XY 0.00000 0.00000
57 I 2 XZ 0.00001 0.00002
58 I 2 YZ 0.00001 0.00002
59 I 2 S 1.40788 0.95522
60 I 2 X 0.91677 0.88912
61 I 2 Y 0.91677 0.88912
62 I 2 Z 0.44130 0.40653
63 I 2 S 0.90272 0.90669
64 I 2 X 1.12547 1.10182
65 I 2 Y 1.12547 1.10182
66 I 2 Z 0.57969 0.62327
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2
1 6.8805146
2 0.1194854 6.8805146
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 I 7.000000 0.000000 7.000000 0.000000
2 I 7.000000 0.000000 7.000000 0.000000
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 2.861 0.961
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 I 0.961 0.961 0.000
2 I 0.961 0.961 0.000