Wall clock time and date at job start Thu Jan 16 2020 20:34:55 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 1.50706 * 1 3 3 C 1.37993 * 120.08457 * 2 1 4 4 Br 1.89099 * 119.93212 * 0.02562 * 3 2 1 5 5 C 1.38492 * 120.13510 * 179.97438 * 3 2 1 6 6 C 1.38346 * 120.31204 * 0.02562 * 5 3 2 7 7 S 1.76204 * 119.91618 * 179.97438 * 6 5 3 8 8 O 1.42092 * 106.40398 * 203.54414 * 7 6 5 9 9 O 1.42102 * 106.39940 * 336.46085 * 7 6 5 10 10 N 1.65597 * 107.21737 * 89.99712 * 7 6 5 11 11 C 1.46502 * 119.99613 * 65.00495 * 10 7 6 12 12 C 1.53000 * 109.46928 * 164.99831 * 11 10 7 13 13 C 1.53007 * 109.46967 * 179.97438 * 12 11 10 14 14 S 1.81000 * 109.46910 * 179.97438 * 13 12 11 15 15 C 1.81003 * 99.99629 * 180.02562 * 14 13 12 16 16 N 9.17302 * 106.79481 * 271.10002 * 6 1 2 17 17 C 1.37943 * 120.17199 * 0.25338 * 6 5 3 18 18 C 1.39708 * 119.85634 * 359.49665 * 17 6 5 19 19 C 1.47538 * 120.15567 * 180.25192 * 18 17 6 20 20 O 1.22299 * 120.00010 * 53.91924 * 19 18 17 21 21 O 1.22287 * 120.00570 * 233.92634 * 19 18 17 22 22 H 1.08999 * 109.47225 * 85.57717 * 1 2 3 23 23 H 1.08994 * 109.46944 * 205.58318 * 1 2 3 24 24 H 1.09006 * 109.46667 * 325.57563 * 1 2 3 25 25 H 1.07995 * 119.84251 * 180.02562 * 5 3 2 26 26 H 0.96997 * 120.00319 * 245.00219 * 10 7 6 27 27 H 1.09004 * 109.47074 * 284.99443 * 11 10 7 28 28 H 1.08998 * 109.47507 * 44.99775 * 11 10 7 29 29 H 1.09002 * 109.47385 * 299.99457 * 12 11 10 30 30 H 1.09000 * 109.47471 * 60.00035 * 12 11 10 31 31 H 1.09004 * 109.47145 * 299.99679 * 13 12 11 32 32 H 1.09000 * 109.46906 * 59.99800 * 13 12 11 33 33 H 1.07996 * 120.07352 * 179.74018 * 17 6 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 1.5071 0.0000 0.0000 3 6 2.1988 1.1940 0.0000 4 35 1.2538 2.8320 0.0007 5 6 3.5837 1.1953 0.0005 6 6 4.2830 0.0015 0.0005 7 16 6.0450 0.0153 0.0005 8 8 6.4560 -1.2312 -0.5439 9 8 6.4364 1.2681 -0.5439 10 7 6.5351 0.0192 1.5823 11 6 6.2488 -1.1330 2.4407 12 6 7.1070 -1.0530 3.7048 13 6 6.8075 -2.2560 4.6015 14 16 7.8233 -2.1616 6.0966 15 6 7.2765 -3.6650 6.9434 16 7 6.9325 -0.1661 8.7810 17 6 3.6045 -1.1995 -0.0053 18 6 2.2074 -1.2090 -0.0005 19 6 1.4750 -2.4898 -0.0011 20 8 1.7159 -3.3323 0.8521 21 8 0.6272 -2.7091 -0.8546 22 1 -0.3633 0.0792 -1.0246 23 1 -0.3633 -0.9269 0.4437 24 1 -0.3633 0.8478 0.5810 25 1 4.1203 2.1325 0.0010 26 1 7.0118 0.7842 1.9405 27 1 5.1943 -1.1274 2.7165 28 1 6.4789 -2.0528 1.9030 29 1 8.1616 -1.0586 3.4290 30 1 6.8769 -0.1332 4.2425 31 1 5.7530 -2.2500 4.8774 32 1 7.0373 -3.1759 4.0640 33 1 4.1520 -2.1303 -0.0095 RHF calculation, no. of doubly occupied orbitals= 57 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) 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