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test
|
|
ampac.arc.Z,
ampac.test,
bucky.xyz,
chemx.test,
complex2.out,
esp.test,
esp.txt,
gamess_uk.freq.Z,
gamess_uk.input,
gamess_uk.test1.Z,
gamess_uk.test2.Z,
gaussian.freq.Z,
gaussian.input,
gaussian.test.Z,
mopac.freq.Z,
mopac.test,
pdb.test,
reacpth.xyz,
vamp.test
|
|
|
*******************************************************************************
AM1 CALCULATION RESULTS
*******************************************************************************
* AMPAC Version 4.0
* Presented by:
*
* Semichem, Inc.
* 12715 West 66th Terrace
* Shawnee, KS 66216
* (913) 268-3271
* (913) 268-3445 (fax)
*
* STEP1 - 2-D GRID CALCULATION TO BE PERFORMED
* PRECISE - OPTIMIZATION CRITERIA TO BE INCREASED BY 10 TIMES,
* - S.C.F. CRITERIA BY 100 TIMES,
* - AND USE ACCURATE FINITE DIFFERENCE FORMULA IN HESSIAN
* NOINTER - INTERATOMIC DISTANCES NOT TO BE PRINTED
* T= - A TIME OF200000.0 SECONDS REQUESTED
*
* CHARGE ON SYSTEM = 0
*
* AM1 - THE AM1 HAMILTONIAN TO BE USED
*******************************************************************************
AM1 CHARGE=0 PRECISE T=200000 NOINTER STEP1=1.0 STEP2=1.0
symmetrisch hexaheliceen
1,16 dibroom, switch naar spiegelbeeld van dbrhexsym1 TS
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 C
2 C 1.44402 * 1
3 C 1.42016 * 116.70638 * 1 2
4 C 1.44415 * 124.45421 * 160.55038 * 1 2 3
5 C 1.45031 * 129.03122 * -33.00048 2 1 4
6 C 1.41447 * 116.74531 * -19.86550 * 2 1 3
7 C 1.41569 * 125.55119 * -58.36854 * 5 2 1
8 C 1.42183 * 117.49397 * 132.40296 * 5 2 1
9 Br 1.87271 * 119.92079 * -24.03611 * 7 5 2
10 C 1.38851 * 120.11518 * 168.99703 * 7 5 2
11 C 1.43573 * 118.32359 * 22.95918 * 8 5 2
12 C 1.41106 * 119.67980 * -166.45759 * 8 5 2
13 C 1.38162 * 119.86757 * -9.53025 * 12 8 5
14 H 1.10114 * 120.53779 * -176.68088 * 10 7 5
15 C 1.36065 * 119.24756 * 4.95499 * 11 8 5
16 H 1.09930 * 118.54704 * 179.45617 * 11 8 5
17 H 1.09945 * 120.79851 * 177.88804 * 13 12 8
18 H 1.09991 * 119.18417 * 172.79802 * 12 8 5
19 H 1.10014 * 121.56873 * 169.09990 * 15 11 8
20 C 1.42267 * 119.70162 * 30.68475 * 6 2 1
21 C 1.36483 * 119.12206 * -15.85773 * 20 6 2
22 H 1.09933 * 118.94960 * 165.05149 * 20 6 2
23 H 1.09948 * 121.80691 * 177.62582 * 21 20 6
24 C 1.42887 * 121.06519 * 162.33556 * 3 1 2
25 C 1.36541 * 119.02093 * -18.42767 * 24 3 1
26 H 1.09959 * 118.88609 * 168.65927 * 24 3 1
27 C 1.41377 * 116.82186 * -136.21677 * 4 1 2
28 H 1.09923 * 121.92950 * -168.73969 * 25 24 3
29 C 1.43526 * 119.17268 * 143.38422 * 27 4 1
30 C 1.44856 * 129.04971 * 33.00000 4 1 2
31 C 1.41655 * 124.49931 * 59.74777 * 30 4 1
32 C 1.42020 * 117.88555 * -132.92511 * 30 4 1
33 Br 1.87691 * 119.60963 * 22.65713 * 31 30 4
34 C 1.38799 * 119.95303 * -170.84109 * 31 30 4
35 C 1.43629 * 118.11629 * -21.71185 * 32 30 4
36 C 1.41118 * 119.45624 * 168.18095 * 32 30 4
37 C 1.38193 * 119.83481 * 9.73890 * 36 32 30
38 H 1.10108 * 120.60604 * 176.91816 * 34 31 30
39 H 1.09922 * 118.55626 * 179.57898 * 35 32 30
40 H 1.09954 * 120.71229 * -178.09540 * 37 36 32
41 H 1.09985 * 119.21370 * -172.73966 * 36 32 30
42 H 1.10013 * 117.85124 * -172.59841 * 29 27 4
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 6 0.0000 0.0000 0.0000
2 6 1.4440 0.0000 0.0000
3 6 -0.6382 1.2687 0.0000
4 6 -0.8170 -1.1229 -0.3965
5 6 2.3573 -1.0952 0.2640
6 6 2.0806 1.1880 -0.4292
7 6 2.4065 -1.8569 1.4563
8 6 3.4314 -1.2885 -0.6475
9 35 1.7655 -1.1276 3.0577
10 6 3.1624 -3.0204 1.5091
11 6 3.8601 -0.1719 -1.4416
12 6 4.1721 -2.4889 -0.6101
13 6 3.9847 -3.3809 0.4282
14 1 3.1625 -3.6469 2.4146
15 6 3.3008 1.0499 -1.2276
16 1 4.6961 -0.3148 -2.1410
17 1 4.5282 -4.3363 0.4546
18 1 4.9209 -2.6817 -1.3924
19 1 3.7166 1.9613 -1.6822
20 6 1.4488 2.4441 -0.2126
21 6 0.1205 2.4744 0.1000
22 1 2.0425 3.3634 -0.3169
23 1 -0.4031 3.4172 0.3140
24 6 -2.0114 1.4032 -0.3714
25 6 -2.6072 0.3999 -1.0806
26 1 -2.5220 2.3583 -0.1813
27 6 -1.9290 -0.8423 -1.2232
28 1 -3.5949 0.5246 -1.5465
29 6 -2.2905 -1.7769 -2.2507
30 6 -0.5554 -2.5397 -0.2471
31 6 -0.3487 -3.1910 0.9938
32 6 -0.7706 -3.3774 -1.3736
33 35 -1.0098 -2.4150 2.5698
34 6 0.0816 -4.5103 1.0208
35 6 -1.6518 -2.9092 -2.4067
36 6 -0.2953 -4.7059 -1.3514
37 6 0.1906 -5.2427 -0.1743
38 1 0.2942 -5.0111 1.9781
39 1 -1.8181 -3.5487 -3.2851
40 1 0.5932 -6.2655 -0.1477
41 1 -0.3561 -5.3131 -2.2664
42 1 -3.0782 -1.4820 -2.9598
SINGLET STATE CALCULATION
RHF CALCULATION, No. OF DOUBLY OCCUPIED LEVELS = 66
** REFERENCES TO PARAMETERS **
H (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
C (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
Br (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988).
FIRST VARIABLE SECOND VARIABLE FUNCTION
USE 2-POINT FORMULA IN INTEGRAL DERIVATIVES WITH STEP 0.00002000
STANDARD DEVIATION ON ENERGY (KCAL) 0.000001505
STANDARD DEVIATION ON GRADIENT (KCAL/A,RD,RD) 0.0000822 0.0002632 0.0002994
: -38.00048 28.00000 187.590545
: -38.00048 29.00000 187.638800
: -38.00048 30.00000 187.686856
: -38.00048 31.00000 187.734317
: -38.00048 32.00000 187.780770
: -38.00048 33.00000 187.825761
: -38.00048 34.00000 187.868985
: -38.00048 35.00000 187.910028
: -38.00048 36.00000 187.948671
: -38.00048 37.00000 187.984657
: -38.00048 38.00000 188.018061
: -37.00048 38.00000 187.984644
: -37.00048 37.00000 187.963317
: -37.00048 36.00000 187.939675
: -37.00048 35.00000 187.910981
: -37.00048 34.00000 187.880965
: -37.00048 33.00000 187.848381
: -37.00048 32.00000 187.813475
: -37.00048 31.00000 187.776558
: -37.00048 30.00000 187.738113
: -37.00048 29.00000 187.698521
: -37.00048 28.00000 187.658219
: -36.00048 28.00000 187.727444
: -36.00048 29.00000 187.758888
: -36.00048 30.00000 187.789440
: -36.00048 31.00000 187.818281
: -36.00048 32.00000 187.845022
: -36.00048 33.00000 187.869319
: -36.00048 34.00000 187.890906
: -36.00048 35.00000 187.909609
: -36.00048 36.00000 187.925393
: -36.00048 37.00000 187.938322
: -36.00048 38.00000 187.948631
: -35.00048 38.00000 187.909999
: -35.00048 37.00000 187.911013
: -35.00048 36.00000 187.909600
: -35.00048 35.00000 187.906697
: -35.00048 34.00000 187.898372
: -35.00048 33.00000 187.888122
: -35.00048 32.00000 187.874945
: -35.00048 31.00000 187.858824
: -35.00048 30.00000 187.840134
: -35.00048 29.00000 187.819192
: -35.00048 28.00000 187.796419
: -34.00048 28.00000 187.865649
: -34.00048 29.00000 187.878770
: -34.00048 30.00000 187.889493
: -34.00048 31.00000 187.897486
: -34.00048 32.00000 187.902474
: -34.00048 33.00000 187.904298
: -34.00048 34.00000 187.902892
: -34.00048 35.00000 187.898352
: -34.00048 36.00000 187.890929
: -34.00048 37.00000 187.880980
: -34.00048 38.00000 187.869084
: -33.00048 38.00000 187.825777
: -33.00048 37.00000 187.849458
: -33.00048 36.00000 187.869637
: -33.00048 35.00000 187.888142
: -33.00048 34.00000 187.906025
: -33.00048 33.00000 187.917646
: -33.00048 32.00000 187.928742
: -33.00048 31.00000 187.933847
: -33.00048 30.00000 187.936873
: -33.00048 29.00000 187.937022
: -33.00048 28.00000 187.934000
: -32.00048 28.00000 188.000794
: -32.00048 29.00000 187.992909
: -32.00048 30.00000 187.981745
: -32.00048 31.00000 187.967050
: -32.00048 32.00000 187.948870
: -32.00048 33.00000 187.927264
: -32.00048 34.00000 187.902498
: -32.00048 35.00000 187.874931
: -32.00048 36.00000 187.845157
: -32.00048 37.00000 187.813571
: -32.00048 38.00000 187.780802
: -31.00048 38.00000 187.734367
: -31.00048 37.00000 187.776575
: -31.00048 36.00000 187.819658
: -31.00048 35.00000 187.858823
: -31.00048 34.00000 187.897892
: -31.00048 33.00000 187.933759
: -31.00048 32.00000 187.968911
: -31.00048 31.00000 187.997096
: -31.00048 30.00000 188.023449
: -31.00048 29.00000 188.046214
: -31.00048 28.00000 188.065367
: -30.00048 28.00000 188.127154
: -30.00048 29.00000 188.096344
: -30.00048 30.00000 188.061764
: -30.00048 31.00000 188.023479
: -30.00048 32.00000 187.981735
: -30.00048 33.00000 187.937011
: -30.00048 34.00000 187.889636
: -30.00048 35.00000 187.840276
: -30.00048 36.00000 187.789596
: -30.00048 37.00000 187.738284
: -30.00048 38.00000 187.687023
: -29.00048 38.00000 187.638852
: -29.00048 37.00000 187.698562
: -29.00048 36.00000 187.758932
: -29.00048 35.00000 187.819219
: -29.00048 34.00000 187.879891
: -29.00048 33.00000 187.936948
: -29.00048 32.00000 187.992988
: -29.00048 31.00000 188.046298
: -29.00048 30.00000 188.096526
: -29.00048 29.00000 188.146091
: -29.00048 28.00000 188.185498
: -28.00048 28.00000 188.240101
: -28.00048 29.00000 188.185488
: -28.00048 30.00000 188.127123
: -28.00048 31.00000 188.065492
: -28.00048 32.00000 188.000941
: -28.00048 33.00000 187.934140
: -28.00048 34.00000 187.865692
: -28.00048 35.00000 187.796566
: -28.00048 36.00000 187.727220
: -28.00048 37.00000 187.658371
: -28.00048 38.00000 187.590751
HORIZONTAL: VARYING SECOND PARAMETER,
VERTICAL: VARYING FIRST PARAMETER
WHOLE OF GRID, SUITABLE FOR PLOTTING
187.59 187.66 187.73 187.80 187.87 187.93 188.00 188.07 188.13 188.19 188.24
187.64 187.70 187.76 187.82 187.88 187.94 187.99 188.05 188.10 188.15 188.19
187.69 187.74 187.79 187.84 187.89 187.94 187.98 188.02 188.06 188.10 188.13
187.73 187.78 187.82 187.86 187.90 187.93 187.97 188.00 188.02 188.05 188.07
187.78 187.81 187.85 187.87 187.90 187.93 187.95 187.97 187.98 187.99 188.00
187.83 187.85 187.87 187.89 187.90 187.92 187.93 187.93 187.94 187.94 187.93
187.87 187.88 187.89 187.90 187.90 187.91 187.90 187.90 187.89 187.88 187.87
187.91 187.91 187.91 187.91 187.90 187.89 187.87 187.86 187.84 187.82 187.80
187.95 187.94 187.93 187.91 187.89 187.87 187.85 187.82 187.79 187.76 187.73
187.98 187.96 187.94 187.91 187.88 187.85 187.81 187.78 187.74 187.70 187.66
188.02 187.98 187.95 187.91 187.87 187.83 187.78 187.73 187.69 187.64 187.59
FULL COMPUTATION TIME :154752.266 SECONDS
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