Wall clock time and date at job start Mon Jan 20 2020 11:33:32
AMSOL-version 7.1
by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers,
I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget,
B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar
Copyright 2004 by Regents of the University of Minnesota.
All rights reserved.
Notice: recipients of this code are asked to comply
with the user agreement in Section 1 of the documentation file.
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* 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION
* - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT)
* GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK
* TLIMIT= - A TIME OF 15. SECONDS REQUESTED
* CHARGE - CHARGE ON SYSTEM= -1
* AM1 - THE AM1 HAMILTONIAN TO BE USED
* SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED
* - CHARGE MODEL 2 WILL BE USED (CM2A)
* - THE SOLVENT IS WATER
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Atom NO. Chemical Bond length Bond angle Dihedral angle
number (k) symbol (angstroms) (degrees) (degrees)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 1 N
2 2 C 1.13606 * 1
3 3 C 1.43195 * 179.97438 * 2 1
4 4 C 1.39610 * 120.15132 * 139.19311 * 3 2 1
5 5 C 1.37971 * 119.84718 * 179.97438 * 4 3 2
6 6 C 1.38343 * 120.14846 * 0.02562 * 5 4 3
7 7 C 1.38382 * 120.30562 * 359.97438 * 6 5 4
8 8 S 1.76200 * 119.92255 * 179.97438 * 7 6 5
9 9 O 1.42106 * 106.40367 * 336.45666 * 8 7 6
10 10 O 1.42097 * 106.40365 * 203.53692 * 8 7 6
11 11 N 1.65600 * 107.21977 * 89.99600 * 8 7 6
12 12 C 1.34782 * 120.00202 * 180.02562 * 11 8 7
13 13 O 1.21286 * 119.99883 * 359.97438 * 12 11 8
14 14 C 1.50697 * 119.99988 * 179.97438 * 12 11 8
15 15 H 1.08990 * 115.56356 * 34.29916 * 14 12 11
16 16 C 1.53006 * 117.49778 * 248.60456 * 14 12 11
17 17 C 1.52997 * 59.99924 * 252.51540 * 16 14 12
18 18 H 1.09002 * 117.49884 * 107.49654 * 17 16 14
19 19 C 1.47205 * 117.49927 * 252.51014 * 17 16 14
20 20 N 9.39823 * 98.39664 * 75.29600 * 6 1 2
21 21 C 1.37921 * 120.15222 * 0.24816 * 7 6 5
22 22 H 1.07998 * 120.07404 * 359.97438 * 4 3 2
23 23 H 1.08000 * 119.92498 * 179.97438 * 5 4 3
24 24 H 1.07998 * 119.84284 * 179.97438 * 6 5 4
25 25 H 1.08999 * 117.49661 * 0.02562 * 16 14 12
26 26 H 1.08999 * 117.49552 * 144.99862 * 16 14 12
27 27 H 1.08005 * 120.07289 * 179.72820 * 21 7 6
Note: An asterisk (*) indicates this parameter was or will be optimized.
Cartesian coordinates (angstroms)
NO. Atom X Y Z
1 7 0.0000 0.0000 0.0000
2 6 1.1361 0.0000 0.0000
3 6 2.5680 0.0006 0.0000
4 6 3.2688 0.9147 -0.7889
5 6 4.6485 0.9101 -0.7837
6 6 5.3374 0.0022 0.0005
7 6 4.6490 -0.9066 0.7848
8 16 5.5366 -2.0590 1.7792
9 8 6.8183 -2.2007 1.1821
10 8 4.6591 -3.1536 2.0049
11 7 5.7838 -1.3462 3.2534
12 6 6.4464 -2.0108 4.2207
13 8 6.8612 -3.1312 4.0117
14 6 6.6718 -1.3618 5.5620
15 1 5.8727 -0.7061 5.9074
16 6 8.1072 -0.9808 5.9301
17 6 7.4304 -2.1680 6.6182
18 1 7.7665 -3.1677 6.3429
19 6 7.0251 -1.9986 8.0232
20 7 6.7115 -2.3572 -8.9924
21 6 3.2699 -0.9161 0.7857
22 1 2.7322 1.6237 -1.4019
23 1 5.1920 1.6164 -1.3939
24 1 6.4174 0.0027 0.0004
25 1 8.8884 -1.1992 5.2020
26 1 8.2523 -0.0741 6.5174
27 1 2.7339 -1.6289 1.3950
RHF calculation, no. of doubly occupied orbitals= 48
REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN:
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)
N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990)
REFERENCE FOR CHARGE MODEL 2:
J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885.
REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL:
J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and
D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63
P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted.
SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE
SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE
SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE
SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE
ALL CONVERGERS ARE NOW FORCED ON
SHIFT=1000, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
""""""ITER : UNABLE TO ACHIEVE SELF-CONSISTENCE
DELTAE= 0.1073E+04 DELTAP= 0.1890E+00
CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R
& SOLVNT=WATER
REAL250004741307.mol2 27
A FAILURE HAS OCCURRED, TREAT RESULTS WITH CAUTION!!
++++----**** FAILED TO ACHIEVE SCF. ****----++++
Wall clock time and date at job start Mon Jan 20 2020 11:33:32
FOR SOME REASON THE SCF CALCULATION FAILED.
THE RESULTS WOULD BE MEANINGLESS, SO WILL NOT BE PRINTED.
TRY TO FIND THE REASON FOR THE FAILURE BY USING "PL".
CHECK YOUR GEOMETRY AND ALSO TRY USING SHIFT OR PULAY.
Atom NO. Chemical Bond length Bond angle Dihedral angle
number (k) symbol (angstroms) (degrees) (degrees)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 1 N
2 2 C 1.13606 * 1
3 3 C 1.43195 * 179.97438 * 2 1
4 4 C 1.39610 * 120.15132 * 139.19311 * 3 2 1
5 5 C 1.37971 * 119.84718 * 179.97438 * 4 3 2
6 6 C 1.38343 * 120.14846 * 0.02562 * 5 4 3
7 7 C 1.38382 * 120.30562 * 359.97438 * 6 5 4
8 8 S 1.76200 * 119.92255 * 179.97438 * 7 6 5
9 9 O 1.42106 * 106.40367 * 336.45666 * 8 7 6
10 10 O 1.42097 * 106.40365 * 203.53692 * 8 7 6
11 11 N 1.65600 * 107.21977 * 89.99600 * 8 7 6
12 12 C 1.34782 * 120.00202 * 180.02562 * 11 8 7
13 13 O 1.21286 * 119.99883 * 359.97438 * 12 11 8
14 14 C 1.50697 * 119.99988 * 179.97438 * 12 11 8
15 15 H 1.08990 * 115.56356 * 34.29916 * 14 12 11
16 16 C 1.53006 * 117.49778 * 248.60456 * 14 12 11
17 17 C 1.52997 * 59.99924 * 252.51540 * 16 14 12
18 18 H 1.09002 * 117.49884 * 107.49654 * 17 16 14
19 19 C 1.47205 * 117.49927 * 252.51014 * 17 16 14
20 20 N 9.39823 * 98.39664 * 75.29600 * 6 1 2
21 21 C 1.37921 * 120.15222 * 0.24816 * 7 6 5
22 22 H 1.07998 * 120.07404 * 359.97438 * 4 3 2
23 23 H 1.08000 * 119.92498 * 179.97438 * 5 4 3
24 24 H 1.07998 * 119.84284 * 179.97438 * 6 5 4
25 25 H 1.08999 * 117.49661 * 0.02562 * 16 14 12
26 26 H 1.08999 * 117.49552 * 144.99862 * 16 14 12
27 27 H 1.08005 * 120.07289 * 179.72820 * 21 7 6
* * * *** WARNING *** * * * SCF NOT CONVERGED IN COMPFG
COMPFG : HEAT OF FORMATION 1326.2287506209686
PARAMETERS
The submitted job was not completed successfully.
The terminate signal was sent right after IWHERE was set equal to 161
in the source code.