Wall clock time and date at job start Mon Jan 20 2020 12:38:26 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= 0 * 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 1.17398 * 1 3 3 C 1.47205 * 179.97438 * 2 1 4 4 N 1.46893 * 109.47141 * 295.46802 * 3 2 1 5 5 H 1.00899 * 109.47406 * 59.99907 * 4 3 2 6 6 H 1.00903 * 109.47493 * 299.99912 * 4 3 2 7 7 C 1.46905 * 109.46976 * 180.02562 * 4 3 2 8 8 C 1.50700 * 109.46944 * 179.97438 * 7 4 3 9 9 O 1.21283 * 120.00085 * 359.97438 * 8 7 4 10 10 N 1.34777 * 119.99957 * 179.97438 * 8 7 4 11 11 S 1.65596 * 120.00043 * 180.02562 * 10 8 7 12 12 O 1.42105 * 104.27786 * 63.93289 * 11 10 8 13 13 O 1.42104 * 104.28086 * 296.07461 * 11 10 8 14 14 C 1.81403 * 104.45068 * 180.02562 * 11 10 8 15 15 C 1.52997 * 109.47189 * 180.02562 * 14 11 10 16 16 C 1.47199 * 112.91002 * 48.74478 * 15 14 11 17 17 N 9.57033 * 126.99420 * 129.13637 * 3 1 2 18 18 C 1.53784 * 113.61270 * 277.49489 * 15 14 11 19 19 C 1.53779 * 87.08045 * 220.02125 * 18 15 14 20 20 C 1.53779 * 87.08402 * 25.43458 * 19 18 15 21 21 H 4.40885 * 5.52228 * 179.97438 * 4 1 2 22 22 H 1.09001 * 109.46774 * 175.46763 * 3 2 1 23 23 H 1.09001 * 109.47062 * 55.47067 * 3 2 1 24 24 H 1.08993 * 109.47295 * 60.00152 * 7 4 3 25 25 H 1.09000 * 109.46872 * 299.99481 * 7 4 3 26 26 H 1.08999 * 109.46936 * 59.99748 * 14 11 10 27 27 H 1.09003 * 109.46669 * 300.00181 * 14 11 10 28 28 H 1.09002 * 113.61478 * 334.57090 * 18 15 14 29 29 H 1.09004 * 113.61162 * 105.47268 * 18 15 14 30 30 H 1.09006 * 113.61307 * 270.88660 * 19 18 15 31 31 H 1.09007 * 113.61642 * 139.98417 * 19 18 15 32 32 H 1.08997 * 113.61646 * 220.02209 * 20 19 18 33 33 H 1.09000 * 113.61527 * 89.11480 * 20 19 18 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 1.1740 0.0000 0.0000 3 6 2.6460 0.0007 0.0000 4 7 3.1359 -0.5946 1.2503 5 1 2.8000 -1.5431 1.3256 6 1 2.7994 -0.0556 2.0341 7 6 4.6050 -0.5934 1.2506 8 6 5.1076 -1.2036 2.5336 9 8 4.3196 -1.6000 3.3660 10 7 6.4327 -1.3088 2.7560 11 16 6.9850 -1.9798 4.1655 12 8 6.5320 -3.3258 4.1140 13 8 6.5307 -1.0922 5.1780 14 6 8.7921 -1.9099 4.0226 15 6 9.4266 -2.5088 5.2794 16 6 8.8516 -3.8134 5.6456 17 7 8.4036 4.8266 -5.9289 18 6 9.5137 -1.5219 6.4556 19 6 10.9034 -2.1127 6.7461 20 6 10.9643 -2.4972 5.2584 21 1 -1.0499 0.0001 0.0003 22 1 3.0088 1.0253 -0.0812 23 1 3.0096 -0.5817 -0.8466 24 1 4.9675 0.4313 1.1696 25 1 4.9689 -1.1756 0.4040 26 1 9.1081 -0.8723 3.9146 27 1 9.1097 -2.4792 3.1490 28 1 9.5392 -0.4766 6.1476 29 1 8.7841 -1.7148 7.2422 30 1 10.8813 -2.9706 7.4182 31 1 11.6436 -1.3664 7.0348 32 1 11.4058 -3.4774 5.0784 33 1 11.3865 -1.7186 4.6231 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) 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= 0.3346E+04 DELTAP= 0.9330E+00 CHARGE=0 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 REAL250005005899.mol2 33 A FAILURE HAS OCCURRED, TREAT RESULTS WITH CAUTION!! ++++----**** FAILED TO ACHIEVE SCF. ****----++++ Wall clock time and date at job start Mon Jan 20 2020 12:38:26 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 1.17398 * 1 3 3 C 1.47205 * 179.97438 * 2 1 4 4 N 1.46893 * 109.47141 * 295.46802 * 3 2 1 5 5 H 1.00899 * 109.47406 * 59.99907 * 4 3 2 6 6 H 1.00903 * 109.47493 * 299.99912 * 4 3 2 7 7 C 1.46905 * 109.46976 * 180.02562 * 4 3 2 8 8 C 1.50700 * 109.46944 * 179.97438 * 7 4 3 9 9 O 1.21283 * 120.00085 * 359.97438 * 8 7 4 10 10 N 1.34777 * 119.99957 * 179.97438 * 8 7 4 11 11 S 1.65596 * 120.00043 * 180.02562 * 10 8 7 12 12 O 1.42105 * 104.27786 * 63.93289 * 11 10 8 13 13 O 1.42104 * 104.28086 * 296.07461 * 11 10 8 14 14 C 1.81403 * 104.45068 * 180.02562 * 11 10 8 15 15 C 1.52997 * 109.47189 * 180.02562 * 14 11 10 16 16 C 1.47199 * 112.91002 * 48.74478 * 15 14 11 17 17 N 9.57033 * 126.99420 * 129.13637 * 3 1 2 18 18 C 1.53784 * 113.61270 * 277.49489 * 15 14 11 19 19 C 1.53779 * 87.08045 * 220.02125 * 18 15 14 20 20 C 1.53779 * 87.08402 * 25.43458 * 19 18 15 21 21 H 4.40885 * 5.52228 * 179.97438 * 4 1 2 22 22 H 1.09001 * 109.46774 * 175.46763 * 3 2 1 23 23 H 1.09001 * 109.47062 * 55.47067 * 3 2 1 24 24 H 1.08993 * 109.47295 * 60.00152 * 7 4 3 25 25 H 1.09000 * 109.46872 * 299.99481 * 7 4 3 26 26 H 1.08999 * 109.46936 * 59.99748 * 14 11 10 27 27 H 1.09003 * 109.46669 * 300.00181 * 14 11 10 28 28 H 1.09002 * 113.61478 * 334.57090 * 18 15 14 29 29 H 1.09004 * 113.61162 * 105.47268 * 18 15 14 30 30 H 1.09006 * 113.61307 * 270.88660 * 19 18 15 31 31 H 1.09007 * 113.61642 * 139.98417 * 19 18 15 32 32 H 1.08997 * 113.61646 * 220.02209 * 20 19 18 33 33 H 1.09000 * 113.61527 * 89.11480 * 20 19 18 * * * *** WARNING *** * * * SCF NOT CONVERGED IN COMPFG COMPFG : HEAT OF FORMATION 3777.3616391484538 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.