Wall clock time and date at job start Mon Jan 13 2020 21:17:05 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.53006 * 1 3 3 H 1.09001 * 109.46998 * 2 1 4 4 N 1.46500 * 109.47249 * 240.00642 * 2 1 3 5 5 S 1.65601 * 120.00250 * 94.99822 * 4 2 1 6 6 O 1.42102 * 106.40176 * 178.54141 * 5 4 2 7 7 O 1.42098 * 106.40126 * 311.45877 * 5 4 2 8 8 C 1.76200 * 107.21823 * 64.99885 * 5 4 2 9 9 C 1.38234 * 119.99793 * 270.27566 * 8 5 4 10 10 C 1.38239 * 119.99834 * 179.97438 * 9 8 5 11 11 C 1.38236 * 119.99621 * 359.97438 * 10 9 8 12 Xx 1.81000 * 119.99484 * 179.97438 * 11 10 9 13 12 F 8.57701 * 145.97371 * 351.77404 * 2 1 3 14 13 F 1.61008 * 89.99624 * 135.00191 * 12 11 10 15 14 F 1.60996 * 90.00455 * 314.99939 * 12 11 10 16 15 F 1.60999 * 90.00200 * 224.99648 * 12 11 10 17 16 F 1.61000 * 89.99962 * 45.00240 * 12 11 10 18 17 C 1.38232 * 120.00215 * 359.95640 * 11 10 9 19 18 C 1.38234 * 119.99659 * 90.00056 * 8 5 4 20 19 C 1.50698 * 109.47184 * 119.99962 * 2 1 3 21 20 O 1.21927 * 119.99360 * 110.00260 * 20 2 1 22 21 O 1.21916 * 120.00497 * 290.00598 * 20 2 1 23 22 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 24 23 H 1.08993 * 109.46955 * 299.99880 * 1 2 3 25 24 H 1.09000 * 109.47050 * 59.99708 * 1 2 3 26 25 H 0.97002 * 119.99287 * 275.00133 * 4 2 1 27 26 H 1.08000 * 120.00101 * 359.97338 * 9 8 5 28 27 H 1.08000 * 119.99914 * 179.97438 * 10 9 8 29 28 H 1.08003 * 120.00141 * 180.02562 * 18 11 10 30 29 H 1.07995 * 120.00504 * 0.20323 * 19 8 5 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 1.5301 0.0000 0.0000 3 1 1.8934 1.0277 0.0000 4 7 2.0184 -0.6905 -1.1962 5 16 2.4123 0.1774 -2.5505 6 8 2.8777 -0.7632 -3.5086 7 8 1.3247 1.0595 -2.7921 8 6 3.7928 1.1913 -2.1371 9 6 3.5904 2.4598 -1.6265 10 6 4.6735 3.2550 -1.3016 11 6 5.9589 2.7814 -1.4870 12 9 8.6385 4.7501 -0.6867 13 9 8.0802 2.5694 -0.3366 14 9 6.6740 5.0763 -1.7880 15 9 8.0888 3.4192 -2.4488 16 9 6.6653 4.2264 0.3244 17 6 6.1612 1.5123 -1.9963 18 6 5.0782 0.7159 -2.3181 19 6 2.0324 -0.7104 1.2304 20 8 2.5761 -1.7969 1.1277 21 8 1.8951 -0.1988 2.3285 22 1 -0.3633 -1.0277 -0.0005 23 1 -0.3633 0.5138 0.8899 24 1 -0.3633 0.5139 -0.8900 25 1 2.1110 -1.6561 -1.1949 26 1 2.5861 2.8296 -1.4813 27 1 4.5154 4.2462 -0.9031 28 1 7.1655 1.1421 -2.1407 29 1 5.2363 -0.2756 -2.7159 RHF calculation, no. of doubly occupied orbitals= 58 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= 0.3199E+04 DELTAP= 0.6675E+00 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300007640941.mol2 30 A FAILURE HAS OCCURRED, TREAT RESULTS WITH CAUTION!! ++++----**** FAILED TO ACHIEVE SCF. ****----++++ Wall clock time and date at job start Mon Jan 13 2020 21:17:05 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 1.53006 * 1 3 3 H 1.09001 * 109.46998 * 2 1 4 4 N 1.46500 * 109.47249 * 240.00642 * 2 1 3 5 5 S 1.65601 * 120.00250 * 94.99822 * 4 2 1 6 6 O 1.42102 * 106.40176 * 178.54141 * 5 4 2 7 7 O 1.42098 * 106.40126 * 311.45877 * 5 4 2 8 8 C 1.76200 * 107.21823 * 64.99885 * 5 4 2 9 9 C 1.38234 * 119.99793 * 270.27566 * 8 5 4 10 10 C 1.38239 * 119.99834 * 179.97438 * 9 8 5 11 11 C 1.38236 * 119.99621 * 359.97438 * 10 9 8 12 Xx 1.81000 * 119.99484 * 179.97438 * 11 10 9 13 12 F 8.57701 * 145.97371 * 351.77404 * 2 1 3 14 13 F 1.61008 * 89.99624 * 135.00191 * 12 11 10 15 14 F 1.60996 * 90.00455 * 314.99939 * 12 11 10 16 15 F 1.60999 * 90.00200 * 224.99648 * 12 11 10 17 16 F 1.61000 * 89.99962 * 45.00240 * 12 11 10 18 17 C 1.38232 * 120.00215 * 359.95640 * 11 10 9 19 18 C 1.38234 * 119.99659 * 90.00056 * 8 5 4 20 19 C 1.50698 * 109.47184 * 119.99962 * 2 1 3 21 20 O 1.21927 * 119.99360 * 110.00260 * 20 2 1 22 21 O 1.21916 * 120.00497 * 290.00598 * 20 2 1 23 22 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 24 23 H 1.08993 * 109.46955 * 299.99880 * 1 2 3 25 24 H 1.09000 * 109.47050 * 59.99708 * 1 2 3 26 25 H 0.97002 * 119.99287 * 275.00133 * 4 2 1 27 26 H 1.08000 * 120.00101 * 359.97338 * 9 8 5 28 27 H 1.08000 * 119.99914 * 179.97438 * 10 9 8 29 28 H 1.08003 * 120.00141 * 180.02562 * 18 11 10 30 29 H 1.07995 * 120.00504 * 0.20323 * 19 8 5 * * * *** WARNING *** * * * SCF NOT CONVERGED IN COMPFG COMPFG : HEAT OF FORMATION 3269.3081547042675 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.