Wall clock time and date at job start Wed Jan 15 2020 11:16:27 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 * 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 1.38206 * 119.99793 * 2 1 4 4 C 1.38265 * 119.99732 * 180.02562 * 3 2 1 5 5 C 1.38211 * 120.00103 * 359.97438 * 4 3 2 6 6 C 1.38256 * 119.99959 * 359.97158 * 5 4 3 7 7 C 1.50697 * 120.00042 * 179.97438 * 6 5 4 8 8 C 1.50703 * 109.47207 * 280.00030 * 7 6 5 9 9 O 1.21920 * 119.99886 * 109.99892 * 8 7 6 10 10 O 1.21920 * 119.99775 * 290.00335 * 8 7 6 11 11 N 1.46894 * 109.47356 * 40.00125 * 7 6 5 12 12 H 1.00898 * 109.46966 * 300.00350 * 11 7 6 13 13 C 1.46902 * 109.47587 * 180.02562 * 11 7 6 14 14 C 1.46902 * 109.46951 * 59.99895 * 11 7 6 15 15 C 1.50700 * 109.47036 * 185.00187 * 14 11 7 16 16 C 1.38212 * 120.00174 * 270.27696 * 15 14 11 17 17 C 1.38258 * 120.00467 * 179.97438 * 16 15 14 18 18 C 1.38218 * 119.99571 * 359.97423 * 17 16 15 19 19 C 1.38256 * 120.00074 * 359.97438 * 18 17 16 20 Xx 1.80997 * 119.99878 * 179.97438 * 19 18 17 21 20 F 9.26460 * 145.55265 * 58.05106 * 2 1 3 22 21 F 1.60998 * 90.00132 * 314.99853 * 20 19 18 23 22 F 1.61007 * 89.99962 * 134.99488 * 20 19 18 24 23 F 1.61001 * 89.99975 * 44.99808 * 20 19 18 25 24 F 1.61001 * 90.00025 * 224.99808 * 20 19 18 26 25 C 1.38214 * 120.00000 * 359.81299 * 19 18 17 27 26 C 1.38220 * 120.00031 * 359.81809 * 6 5 4 28 27 H 1.09001 * 109.46953 * 270.26752 * 1 2 3 29 28 H 1.09000 * 109.47318 * 30.26350 * 1 2 3 30 29 H 1.09000 * 109.47161 * 150.26981 * 1 2 3 31 30 H 1.07998 * 120.00318 * 359.97438 * 3 2 1 32 31 H 1.08001 * 119.99531 * 179.97438 * 4 3 2 33 32 H 1.08001 * 120.00278 * 179.97438 * 5 4 3 34 33 H 1.09001 * 109.47203 * 160.00264 * 7 6 5 35 34 H 1.09004 * 109.46766 * 59.99913 * 13 11 7 36 35 H 1.08992 * 109.47234 * 179.97438 * 13 11 7 37 36 H 1.09001 * 109.46986 * 300.00148 * 13 11 7 38 37 H 1.08992 * 109.47268 * 305.00081 * 14 11 7 39 38 H 1.08996 * 109.47286 * 65.00691 * 14 11 7 40 39 H 1.08004 * 119.99961 * 359.97361 * 16 15 14 41 40 H 1.07998 * 120.00094 * 179.97438 * 17 16 15 42 41 H 1.07998 * 119.99752 * 179.97438 * 18 17 16 43 42 H 1.07998 * 119.99743 * 180.02562 * 26 19 18 44 43 H 1.07997 * 120.00349 * 180.02562 * 27 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 2.1981 1.1969 0.0000 4 6 3.5807 1.1969 -0.0005 5 6 4.2718 0.0000 -0.0005 6 6 3.5805 -1.1974 0.0006 7 6 4.3340 -2.5024 0.0000 8 6 4.7971 -2.8145 -1.3997 9 8 5.9832 -2.7574 -1.6763 10 8 3.9858 -3.1240 -2.2555 11 7 5.4986 -2.3959 0.8888 12 1 6.1042 -1.6577 0.5626 13 6 6.2335 -3.6679 0.8878 14 6 5.0471 -2.0917 2.2532 15 6 6.2444 -1.8612 3.1389 16 6 6.8229 -2.9226 3.8090 17 6 7.9217 -2.7113 4.6212 18 6 8.4420 -1.4386 4.7624 19 6 7.8640 -0.3771 4.0912 20 9 9.1471 2.7731 4.4467 21 9 8.6506 1.0693 5.8681 22 9 8.4394 1.5099 2.6854 23 9 10.0329 0.7017 4.0966 24 9 7.0570 1.8775 4.4570 25 6 6.7683 -0.5891 3.2759 26 6 2.1983 -1.1974 0.0055 27 1 -0.3633 0.0048 1.0277 28 1 -0.3634 0.8876 -0.5179 29 1 -0.3633 -0.8924 -0.5096 30 1 1.6581 2.1322 -0.0004 31 1 4.1206 2.1323 -0.0010 32 1 5.3518 -0.0001 -0.0014 33 1 3.6797 -3.2999 0.3524 34 1 6.5685 -3.8931 -0.1247 35 1 7.0979 -3.5886 1.5469 36 1 5.5795 -4.4656 1.2400 37 1 4.4274 -1.1952 2.2395 38 1 4.4660 -2.9293 2.6388 39 1 6.4166 -3.9172 3.6983 40 1 8.3734 -3.5406 5.1451 41 1 9.3000 -1.2734 5.3971 42 1 6.3171 0.2401 2.7513 43 1 1.6583 -2.1326 0.0068 RHF calculation, no. of doubly occupied orbitals= 69 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