Wall clock time and date at job start Mon Jan 20 2020 11:42:47 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 1.50704 * 1 3 3 C 1.38304 * 119.86819 * 2 1 4 4 C 1.37979 * 120.17520 * 180.26316 * 3 2 1 5 5 C 1.39561 * 119.90263 * 359.43975 * 4 3 2 6 6 C 1.47848 * 120.13033 * 180.26082 * 5 4 3 7 7 O 1.21559 * 120.00082 * 0.02562 * 6 5 4 8 8 N 1.34781 * 120.00170 * 180.02562 * 6 5 4 9 9 S 1.65602 * 120.00108 * 180.02562 * 8 6 5 10 10 O 1.42104 * 104.27382 * 296.06851 * 9 8 6 11 11 O 1.42090 * 104.27699 * 63.92646 * 9 8 6 12 12 C 1.81401 * 104.44547 * 179.97438 * 9 8 6 13 13 C 1.52999 * 109.46656 * 179.97438 * 12 9 8 14 14 C 1.53001 * 109.46926 * 179.97438 * 13 12 9 15 15 C 1.47202 * 109.47364 * 180.02562 * 14 13 12 16 16 N 9.97772 * 151.52730 * 310.93199 * 5 1 2 17 17 C 1.39567 * 119.73763 * 0.27624 * 5 4 3 18 18 C 1.38171 * 119.82307 * 0.02562 * 17 5 4 19 19 F 1.35102 * 119.95224 * 180.02562 * 18 17 5 20 20 H 1.09005 * 109.46713 * 270.30070 * 1 2 3 21 21 H 1.08998 * 109.47089 * 30.29503 * 1 2 3 22 22 H 1.08996 * 109.47190 * 150.30384 * 1 2 3 23 23 H 1.08008 * 119.90983 * 359.97438 * 3 2 1 24 24 H 1.08002 * 120.05108 * 179.72191 * 4 3 2 25 25 H 1.08994 * 109.47289 * 299.99605 * 12 9 8 26 26 H 1.08998 * 109.47524 * 60.00026 * 12 9 8 27 27 H 1.08995 * 109.47769 * 299.99818 * 13 12 9 28 28 H 1.09007 * 109.47143 * 60.00462 * 13 12 9 29 29 H 1.08999 * 109.47718 * 300.00590 * 14 13 12 30 30 H 1.08998 * 109.47123 * 60.00514 * 14 13 12 31 31 H 1.08000 * 120.08685 * 179.97438 * 17 5 4 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 2.1958 1.1993 0.0000 4 6 3.5756 1.2067 -0.0055 5 6 4.2778 0.0007 0.0008 6 6 5.7563 0.0028 0.0008 7 8 6.3626 1.0564 -0.0042 8 7 6.4319 -1.1635 0.0063 9 16 8.0879 -1.1611 0.0070 10 8 8.4379 -0.5610 -1.2327 11 8 8.4370 -0.5498 1.2412 12 6 8.5429 -2.9171 0.0159 13 6 10.0672 -3.0488 0.0165 14 6 10.4511 -4.5299 0.0247 15 6 11.9176 -4.6567 0.0259 16 7 13.0485 -3.1143 3.5961 17 6 3.5789 -1.2074 0.0067 18 6 2.1972 -1.2019 0.0059 19 9 1.5180 -2.3697 0.0121 20 1 -0.3633 0.0054 1.0277 21 1 -0.3633 0.8873 -0.5184 22 1 -0.3633 -0.8927 -0.5091 23 1 1.6521 2.1326 -0.0004 24 1 4.1114 2.1445 -0.0100 25 1 8.1364 -3.3933 0.9081 26 1 8.1371 -3.4022 -0.8718 27 1 10.4735 -2.5728 -0.8759 28 1 10.4735 -2.5637 0.9041 29 1 10.0449 -5.0057 0.9172 30 1 10.0449 -5.0154 -0.8626 31 1 4.1167 -2.1439 0.0112 RHF calculation, no. of doubly occupied orbitals= 51 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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= 0.3685E+04 DELTAP= 0.8689E+00 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL250004812684.mol2 31 A FAILURE HAS OCCURRED, TREAT RESULTS WITH CAUTION!! ++++----**** FAILED TO ACHIEVE SCF. ****----++++ Wall clock time and date at job start Mon Jan 20 2020 11:42:47 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 1.50704 * 1 3 3 C 1.38304 * 119.86819 * 2 1 4 4 C 1.37979 * 120.17520 * 180.26316 * 3 2 1 5 5 C 1.39561 * 119.90263 * 359.43975 * 4 3 2 6 6 C 1.47848 * 120.13033 * 180.26082 * 5 4 3 7 7 O 1.21559 * 120.00082 * 0.02562 * 6 5 4 8 8 N 1.34781 * 120.00170 * 180.02562 * 6 5 4 9 9 S 1.65602 * 120.00108 * 180.02562 * 8 6 5 10 10 O 1.42104 * 104.27382 * 296.06851 * 9 8 6 11 11 O 1.42090 * 104.27699 * 63.92646 * 9 8 6 12 12 C 1.81401 * 104.44547 * 179.97438 * 9 8 6 13 13 C 1.52999 * 109.46656 * 179.97438 * 12 9 8 14 14 C 1.53001 * 109.46926 * 179.97438 * 13 12 9 15 15 C 1.47202 * 109.47364 * 180.02562 * 14 13 12 16 16 N 9.97772 * 151.52730 * 310.93199 * 5 1 2 17 17 C 1.39567 * 119.73763 * 0.27624 * 5 4 3 18 18 C 1.38171 * 119.82307 * 0.02562 * 17 5 4 19 19 F 1.35102 * 119.95224 * 180.02562 * 18 17 5 20 20 H 1.09005 * 109.46713 * 270.30070 * 1 2 3 21 21 H 1.08998 * 109.47089 * 30.29503 * 1 2 3 22 22 H 1.08996 * 109.47190 * 150.30384 * 1 2 3 23 23 H 1.08008 * 119.90983 * 359.97438 * 3 2 1 24 24 H 1.08002 * 120.05108 * 179.72191 * 4 3 2 25 25 H 1.08994 * 109.47289 * 299.99605 * 12 9 8 26 26 H 1.08998 * 109.47524 * 60.00026 * 12 9 8 27 27 H 1.08995 * 109.47769 * 299.99818 * 13 12 9 28 28 H 1.09007 * 109.47143 * 60.00462 * 13 12 9 29 29 H 1.08999 * 109.47718 * 300.00590 * 14 13 12 30 30 H 1.08998 * 109.47123 * 60.00514 * 14 13 12 31 31 H 1.08000 * 120.08685 * 179.97438 * 17 5 4 * * * *** WARNING *** * * * SCF NOT CONVERGED IN COMPFG COMPFG : HEAT OF FORMATION 3892.7381079480838 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.