Wall clock time and date at job start Thu Jan 16 2020 21:02:01 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 C 2 2 C 1.52995 * 1 3 3 C 1.52997 * 109.46948 * 2 1 4 4 H 1.09004 * 109.47138 * 54.65655 * 3 2 1 5 5 C 1.53001 * 109.47352 * 174.65415 * 3 2 1 6 6 C 1.50698 * 109.47634 * 184.99861 * 5 3 2 7 7 O 1.21928 * 119.99561 * 0.02562 * 6 5 3 8 8 O 1.21922 * 120.00406 * 179.97438 * 6 5 3 9 9 N 1.46500 * 109.47180 * 294.65463 * 3 2 1 10 10 S 1.65595 * 120.00020 * 100.16039 * 9 3 2 11 11 O 1.42106 * 106.40217 * 179.31958 * 10 9 3 12 12 O 1.42099 * 106.40450 * 312.24380 * 10 9 3 13 13 C 1.76204 * 107.22039 * 65.78317 * 10 9 3 14 14 C 1.38217 * 119.99835 * 270.27490 * 13 10 9 15 15 C 1.38251 * 119.99903 * 180.02562 * 14 13 10 16 16 C 1.38214 * 120.00411 * 359.97312 * 15 14 13 17 17 C 1.38254 * 119.99557 * 359.97438 * 16 15 14 18 Xx 1.81007 * 120.00068 * 179.97438 * 17 16 15 19 18 F 9.69347 * 99.55650 * 351.23548 * 2 1 3 20 19 F 1.60999 * 89.99522 * 314.99865 * 18 17 16 21 20 F 1.61000 * 90.00050 * 134.99603 * 18 17 16 22 21 F 1.61001 * 89.99808 * 44.99574 * 18 17 16 23 22 F 1.61000 * 89.99891 * 224.99975 * 18 17 16 24 23 C 1.38214 * 120.00471 * 359.81130 * 17 16 15 25 24 H 1.09006 * 109.47103 * 187.39006 * 1 2 3 26 25 H 1.08998 * 109.47237 * 307.38663 * 1 2 3 27 26 H 1.09000 * 109.47598 * 67.38937 * 1 2 3 28 27 H 1.09005 * 109.47198 * 119.99821 * 2 1 3 29 28 H 1.08994 * 109.47570 * 240.00039 * 2 1 3 30 29 H 1.09001 * 109.46847 * 305.00148 * 5 3 2 31 30 H 1.08999 * 109.46857 * 64.99838 * 5 3 2 32 31 H 0.96998 * 120.00088 * 280.15419 * 9 3 2 33 32 H 1.08002 * 119.99713 * 359.97438 * 14 13 10 34 33 H 1.08006 * 119.99741 * 179.97438 * 15 14 13 35 34 H 1.07993 * 120.00234 * 179.97438 * 16 15 14 36 35 H 1.07996 * 120.00611 * 179.97438 * 24 17 16 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 1.5299 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 1 1.6005 1.9832 0.8383 5 6 3.5640 1.4447 0.1344 6 6 4.0555 2.8639 0.2578 7 8 3.2603 3.7880 0.2404 8 8 5.2481 3.0880 0.3760 9 7 1.6594 2.0949 -1.2553 10 16 0.3475 3.1044 -1.2993 11 8 0.2539 3.5829 -2.6341 12 8 -0.7097 2.4174 -0.6439 13 6 0.7304 4.5014 -0.2959 14 6 0.4242 4.4888 1.0519 15 6 0.7241 5.5851 1.8391 16 6 1.3306 6.6934 1.2785 17 6 1.6377 6.7054 -0.0694 18 9 3.1393 9.4473 -1.4565 19 9 1.4041 9.1160 -0.0181 20 9 3.4585 7.1981 -1.5895 21 9 3.4505 8.2294 0.4404 22 9 1.4120 8.0848 -2.0480 23 6 1.3420 5.6078 -0.8556 24 1 -0.3633 -1.0192 0.1322 25 1 -0.3633 0.6240 0.8165 26 1 -0.3634 0.3951 -0.9487 27 1 1.8933 -0.5138 0.8900 28 1 1.8933 -0.5138 -0.8899 29 1 3.8512 0.8821 1.0228 30 1 4.0071 0.9822 -0.7475 31 1 2.1760 1.9357 -2.0607 32 1 -0.0500 3.6230 1.4899 33 1 0.4845 5.5754 2.8922 34 1 1.5644 7.5498 1.8934 35 1 1.5816 5.6174 -1.9086 RHF calculation, no. of doubly occupied orbitals= 64 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). 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