Wall clock time and date at job start Tue Jan 14 2020 12:11:26 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= -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 O 2 2 C 1.21921 * 1 3 3 O 1.21920 * 120.00156 * 2 1 4 4 C 1.50703 * 119.99954 * 179.73145 * 2 1 3 5 5 C 1.53007 * 112.84485 * 281.19429 * 4 2 1 6 6 N 1.46494 * 109.47318 * 50.33211 * 5 4 2 7 7 C 1.34772 * 119.99964 * 180.02562 * 6 5 4 8 8 O 1.21585 * 120.00057 * 359.97438 * 7 6 5 9 9 N 1.34780 * 120.00411 * 180.02562 * 7 6 5 10 10 C 1.39945 * 120.00490 * 175.37061 * 9 7 6 11 11 C 1.38867 * 120.07127 * 215.35874 * 10 9 7 12 12 C 1.38106 * 119.93089 * 179.97438 * 11 10 9 13 13 C 1.38285 * 120.06683 * 359.97438 * 12 11 10 14 Xx 1.81004 * 119.92554 * 180.02562 * 13 12 11 15 14 F 9.67585 * 144.75818 * 145.38151 * 6 1 2 16 15 F 1.60998 * 89.99753 * 135.00193 * 14 13 12 17 16 F 1.61002 * 90.00080 * 314.99909 * 14 13 12 18 17 F 1.61007 * 89.99780 * 225.00093 * 14 13 12 19 18 F 1.60999 * 90.00054 * 44.99959 * 14 13 12 20 19 C 1.38273 * 120.14459 * 359.97438 * 13 12 11 21 20 C 1.38114 * 120.06944 * 359.78743 * 20 13 12 22 21 C 1.53775 * 113.61461 * 52.49490 * 4 2 1 23 22 C 1.53782 * 87.08270 * 89.12008 * 22 4 2 24 23 C 1.53773 * 113.61656 * 149.99559 * 4 2 1 25 24 H 1.08995 * 109.46899 * 170.33535 * 5 4 2 26 25 H 1.09003 * 109.46376 * 290.33004 * 5 4 2 27 26 H 0.97006 * 119.99945 * 359.97438 * 6 5 4 28 27 H 0.96999 * 119.99374 * 355.37076 * 9 7 6 29 28 H 1.08002 * 120.03313 * 359.95251 * 11 10 9 30 29 H 1.07995 * 119.96736 * 179.97438 * 12 11 10 31 30 H 1.08000 * 119.97007 * 180.02562 * 20 13 12 32 31 H 1.08000 * 120.03889 * 180.02562 * 21 20 13 33 32 H 1.09004 * 113.61723 * 203.66393 * 22 4 2 34 33 H 1.09004 * 113.61588 * 334.57129 * 22 4 2 35 34 H 1.08997 * 113.61781 * 139.97352 * 23 22 4 36 35 H 1.09001 * 113.61348 * 270.88648 * 23 22 4 37 36 H 1.09005 * 113.61282 * 25.43341 * 24 4 2 38 37 H 1.09004 * 113.61745 * 156.33029 * 24 4 2 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3051 0.0061 5 6 2.0327 -1.9499 1.3924 6 7 0.6848 -2.0062 1.9635 7 6 0.4931 -2.5375 3.1872 8 8 1.4387 -2.9705 3.8169 9 7 -0.7470 -2.5898 3.7125 10 6 -0.9609 -3.2278 4.9395 11 6 -2.1375 -3.9309 5.1624 12 6 -2.3454 -4.5600 6.3742 13 6 -1.3831 -4.4906 7.3649 14 9 -1.9061 -6.0526 10.3621 15 9 -0.1577 -5.8966 8.9107 16 9 -3.1607 -4.7374 8.9920 17 9 -1.1325 -4.0071 9.7253 18 9 -2.1858 -6.6269 8.1774 19 6 -0.2100 -3.7922 7.1457 20 6 0.0061 -3.1651 5.9343 21 6 1.5378 -2.2727 -1.1071 22 6 2.5992 -1.6030 -1.9958 23 6 3.3374 -1.2319 -0.6988 24 1 2.4332 -2.9599 1.3062 25 1 2.6778 -1.3573 2.0410 26 1 -0.0696 -1.6604 1.4613 27 1 -1.4912 -2.1851 3.2400 28 1 -2.8894 -3.9855 4.3890 29 1 -3.2603 -5.1066 6.5483 30 1 0.5399 -3.7402 7.9213 31 1 0.9227 -2.6200 5.7635 32 1 1.7512 -3.3183 -0.8849 33 1 0.5159 -2.1120 -1.4508 34 1 3.1475 -2.3041 -2.6249 35 1 2.2255 -0.7404 -2.5476 36 1 3.7684 -0.2308 -0.7128 37 1 4.0428 -1.9928 -0.3648 RHF calculation, no. of doubly occupied orbitals= 65 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). 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