Wall clock time and date at job start Mon Jan 20 2020 12:26:52 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. ******************************************************************************* * 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 ******************************************************************************* 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 C 2 2 C 1.50703 * 1 3 3 C 1.38600 * 120.44863 * 2 1 4 4 C 1.38596 * 118.39645 * 179.97438 * 3 2 1 5 5 C 1.50700 * 120.44662 * 179.97438 * 4 3 2 6 6 N 1.32337 * 119.10655 * 359.97438 * 4 3 2 7 7 C 1.31792 * 120.81739 * 0.02562 * 6 4 3 8 8 S 1.76202 * 119.12170 * 179.97438 * 7 6 4 9 9 O 1.42106 * 106.39957 * 336.45334 * 8 7 6 10 10 O 1.42097 * 106.40045 * 203.53864 * 8 7 6 11 11 N 1.65595 * 107.22062 * 89.99178 * 8 7 6 12 12 C 1.34777 * 119.99670 * 179.97438 * 11 8 7 13 13 O 1.21283 * 120.00463 * 0.02562 * 12 11 8 14 14 C 1.50700 * 119.99675 * 179.72791 * 12 11 8 15 15 H 1.09000 * 115.55362 * 34.60723 * 14 12 11 16 16 C 1.53005 * 117.49752 * 248.90055 * 14 12 11 17 17 C 1.53000 * 59.99996 * 252.50802 * 16 14 12 18 18 H 1.09007 * 117.51571 * 107.48041 * 17 16 14 19 19 C 1.47196 * 117.50279 * 252.51142 * 17 16 14 20 20 N 9.34894 * 97.85113 * 144.04461 * 6 1 2 21 21 N 1.31795 * 121.75700 * 0.26173 * 7 6 4 22 22 H 1.09003 * 109.46637 * 90.00586 * 1 2 3 23 23 H 1.08998 * 109.47203 * 209.99994 * 1 2 3 24 24 H 1.08991 * 109.46989 * 330.00523 * 1 2 3 25 25 H 1.07993 * 120.79717 * 359.95317 * 3 2 1 26 26 H 1.08998 * 109.46798 * 270.02388 * 5 4 3 27 27 H 1.09008 * 109.46873 * 30.01570 * 5 4 3 28 28 H 1.08997 * 109.47462 * 150.01875 * 5 4 3 29 29 H 1.08994 * 117.50050 * 359.97438 * 16 14 12 30 30 H 1.09004 * 117.49949 * 145.02287 * 16 14 12 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5070 0.0000 0.0000 3 6 2.2094 1.1949 0.0000 4 6 3.5945 1.1452 0.0005 5 6 4.4042 2.4162 0.0000 6 7 4.1964 -0.0333 0.0016 7 6 3.4955 -1.1494 0.0015 8 16 4.3430 -2.6942 0.0022 9 8 5.6319 -2.4450 -0.5419 10 8 3.4405 -3.6472 -0.5423 11 7 4.5784 -3.1236 1.5841 12 6 5.2101 -4.2761 1.8827 13 8 5.6065 -4.9986 0.9929 14 6 5.4297 -4.6639 3.3223 15 1 4.6383 -4.3738 4.0134 16 6 6.8670 -4.6481 3.8468 17 6 6.1588 -5.9809 3.5959 18 1 6.4792 -6.5672 2.7346 19 6 5.7379 -6.7590 4.7724 20 7 5.5350 7.4530 -5.4358 21 7 2.1776 -1.1409 -0.0046 22 1 -0.3633 -0.0001 -1.0277 23 1 -0.3633 -0.8900 0.5138 24 1 -0.3633 0.8900 0.5137 25 1 1.6899 2.1416 -0.0008 26 1 4.5994 2.7222 -1.0278 27 1 3.8486 3.2011 0.5134 28 1 5.3499 2.2448 0.5140 29 1 7.6537 -4.3577 3.1505 30 1 7.0214 -4.3475 4.8831 RHF calculation, no. of doubly occupied orbitals= 50 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= 0.1266E+04 DELTAP= 0.2470E+00 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL250004928703.mol2 30 A FAILURE HAS OCCURRED, TREAT RESULTS WITH CAUTION!! ++++----**** FAILED TO ACHIEVE SCF. ****----++++ Wall clock time and date at job start Mon Jan 20 2020 12:26:52 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 C 2 2 C 1.50703 * 1 3 3 C 1.38600 * 120.44863 * 2 1 4 4 C 1.38596 * 118.39645 * 179.97438 * 3 2 1 5 5 C 1.50700 * 120.44662 * 179.97438 * 4 3 2 6 6 N 1.32337 * 119.10655 * 359.97438 * 4 3 2 7 7 C 1.31792 * 120.81739 * 0.02562 * 6 4 3 8 8 S 1.76202 * 119.12170 * 179.97438 * 7 6 4 9 9 O 1.42106 * 106.39957 * 336.45334 * 8 7 6 10 10 O 1.42097 * 106.40045 * 203.53864 * 8 7 6 11 11 N 1.65595 * 107.22062 * 89.99178 * 8 7 6 12 12 C 1.34777 * 119.99670 * 179.97438 * 11 8 7 13 13 O 1.21283 * 120.00463 * 0.02562 * 12 11 8 14 14 C 1.50700 * 119.99675 * 179.72791 * 12 11 8 15 15 H 1.09000 * 115.55362 * 34.60723 * 14 12 11 16 16 C 1.53005 * 117.49752 * 248.90055 * 14 12 11 17 17 C 1.53000 * 59.99996 * 252.50802 * 16 14 12 18 18 H 1.09007 * 117.51571 * 107.48041 * 17 16 14 19 19 C 1.47196 * 117.50279 * 252.51142 * 17 16 14 20 20 N 9.34894 * 97.85113 * 144.04461 * 6 1 2 21 21 N 1.31795 * 121.75700 * 0.26173 * 7 6 4 22 22 H 1.09003 * 109.46637 * 90.00586 * 1 2 3 23 23 H 1.08998 * 109.47203 * 209.99994 * 1 2 3 24 24 H 1.08991 * 109.46989 * 330.00523 * 1 2 3 25 25 H 1.07993 * 120.79717 * 359.95317 * 3 2 1 26 26 H 1.08998 * 109.46798 * 270.02388 * 5 4 3 27 27 H 1.09008 * 109.46873 * 30.01570 * 5 4 3 28 28 H 1.08997 * 109.47462 * 150.01875 * 5 4 3 29 29 H 1.08994 * 117.50050 * 359.97438 * 16 14 12 30 30 H 1.09004 * 117.49949 * 145.02287 * 16 14 12 * * * *** WARNING *** * * * SCF NOT CONVERGED IN COMPFG COMPFG : HEAT OF FORMATION 1488.2205789177096 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.