Wall clock time and date at job start Fri Jan 17 2020 01:41:47 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 * 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 N 2 2 C 1.13597 * 1 3 3 C 1.47199 * 179.97438 * 2 1 4 4 C 1.52995 * 109.47250 * 332.73617 * 3 2 1 5 5 N 1.46905 * 109.46935 * 185.18480 * 4 3 2 6 6 C 1.46905 * 110.99819 * 160.32232 * 5 4 3 7 7 C 1.50703 * 109.46555 * 287.87560 * 6 5 4 8 8 O 1.21920 * 120.00219 * 354.80354 * 7 6 5 9 9 O 1.21926 * 119.99633 * 174.79782 * 7 6 5 10 10 C 1.46897 * 110.99791 * 284.26913 * 5 4 3 11 11 C 1.50702 * 109.46976 * 170.00102 * 10 5 4 12 12 N 1.31545 * 119.55275 * 90.00186 * 11 10 5 13 13 C 1.32820 * 121.63285 * 179.97438 * 12 11 10 14 14 C 1.43203 * 119.72946 * 179.97438 * 13 12 11 15 15 N 8.70758 * 153.57445 * 169.64701 * 3 1 2 16 16 C 1.39443 * 120.54718 * 0.26253 * 13 12 11 17 17 C 1.38491 * 119.06607 * 359.48266 * 16 13 12 18 18 C 1.38620 * 119.55415 * 269.97634 * 11 10 5 19 19 Br 1.89109 * 120.31924 * 0.04683 * 18 11 10 20 20 H 1.09003 * 109.47345 * 212.73364 * 3 2 1 21 21 H 1.09002 * 109.47276 * 92.73799 * 3 2 1 22 22 H 1.08999 * 109.47196 * 65.18419 * 4 3 2 23 23 H 1.09000 * 109.47410 * 305.17674 * 4 3 2 24 24 H 1.08992 * 109.47438 * 47.87902 * 6 5 4 25 25 H 1.08999 * 109.47043 * 167.88220 * 6 5 4 26 26 H 1.08999 * 109.47687 * 50.00322 * 10 5 4 27 27 H 1.09002 * 109.47679 * 290.00208 * 10 5 4 28 28 H 1.08002 * 120.46722 * 179.74663 * 16 13 12 29 29 H 1.08000 * 120.75414 * 180.24558 * 17 16 13 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 1.1360 0.0000 0.0000 3 6 2.6080 0.0007 0.0000 4 6 3.1185 -1.2813 0.6608 5 7 4.5822 -1.2249 0.7729 6 6 5.0695 -2.1716 1.7850 7 6 4.7167 -1.6635 3.1591 8 8 4.2001 -0.5668 3.2895 9 8 4.9477 -2.3491 4.1405 10 6 5.2196 -1.4704 -0.5277 11 6 6.6922 -1.1653 -0.4309 12 7 7.5308 -2.1177 -0.0845 13 6 8.8365 -1.8947 0.0131 14 6 9.7126 -2.9614 0.3942 15 7 10.4048 3.8147 -0.6964 16 6 9.3607 -0.6289 -0.2467 17 6 8.5016 0.3916 -0.6190 18 6 7.1448 0.1152 -0.7088 19 35 5.9248 1.4723 -1.2048 20 1 2.9710 0.8653 0.5557 21 1 2.9713 0.0499 -1.0265 22 1 2.8334 -2.1410 0.0544 23 1 2.6816 -1.3767 1.6548 24 1 4.6040 -3.1444 1.6266 25 1 6.1519 -2.2687 1.7004 26 1 4.7645 -0.8290 -1.2823 27 1 5.0826 -2.5148 -0.8081 28 1 10.4221 -0.4480 -0.1631 29 1 8.8787 1.3813 -0.8304 RHF calculation, no. of doubly occupied orbitals= 49 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) Br: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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= 0.2761E+03 DELTAP= 0.1681E+01 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 REAL300019187124.mol2 29 A FAILURE HAS OCCURRED, TREAT RESULTS WITH CAUTION!! ++++----**** FAILED TO ACHIEVE SCF. ****----++++ Wall clock time and date at job start Fri Jan 17 2020 01:41:47 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 N 2 2 C 1.13597 * 1 3 3 C 1.47199 * 179.97438 * 2 1 4 4 C 1.52995 * 109.47250 * 332.73617 * 3 2 1 5 5 N 1.46905 * 109.46935 * 185.18480 * 4 3 2 6 6 C 1.46905 * 110.99819 * 160.32232 * 5 4 3 7 7 C 1.50703 * 109.46555 * 287.87560 * 6 5 4 8 8 O 1.21920 * 120.00219 * 354.80354 * 7 6 5 9 9 O 1.21926 * 119.99633 * 174.79782 * 7 6 5 10 10 C 1.46897 * 110.99791 * 284.26913 * 5 4 3 11 11 C 1.50702 * 109.46976 * 170.00102 * 10 5 4 12 12 N 1.31545 * 119.55275 * 90.00186 * 11 10 5 13 13 C 1.32820 * 121.63285 * 179.97438 * 12 11 10 14 14 C 1.43203 * 119.72946 * 179.97438 * 13 12 11 15 15 N 8.70758 * 153.57445 * 169.64701 * 3 1 2 16 16 C 1.39443 * 120.54718 * 0.26253 * 13 12 11 17 17 C 1.38491 * 119.06607 * 359.48266 * 16 13 12 18 18 C 1.38620 * 119.55415 * 269.97634 * 11 10 5 19 19 Br 1.89109 * 120.31924 * 0.04683 * 18 11 10 20 20 H 1.09003 * 109.47345 * 212.73364 * 3 2 1 21 21 H 1.09002 * 109.47276 * 92.73799 * 3 2 1 22 22 H 1.08999 * 109.47196 * 65.18419 * 4 3 2 23 23 H 1.09000 * 109.47410 * 305.17674 * 4 3 2 24 24 H 1.08992 * 109.47438 * 47.87902 * 6 5 4 25 25 H 1.08999 * 109.47043 * 167.88220 * 6 5 4 26 26 H 1.08999 * 109.47687 * 50.00322 * 10 5 4 27 27 H 1.09002 * 109.47679 * 290.00208 * 10 5 4 28 28 H 1.08002 * 120.46722 * 179.74663 * 16 13 12 29 29 H 1.08000 * 120.75414 * 180.24558 * 17 16 13 * * * *** WARNING *** * * * SCF NOT CONVERGED IN COMPFG COMPFG : HEAT OF FORMATION 509.10549200676905 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.