Wall clock time and date at job start Mon Jan 20 2020 12:31:02 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 N 2 2 C 1.13603 * 1 3 3 C 1.47192 * 179.97438 * 2 1 4 4 C 1.53002 * 109.47473 * 251.60917 * 3 2 1 5 5 C 1.52990 * 109.47437 * 180.02562 * 4 3 2 6 6 S 1.81403 * 109.47099 * 180.02562 * 5 4 3 7 7 O 1.42100 * 110.53958 * 68.37799 * 6 5 4 8 8 O 1.42096 * 110.54615 * 291.62601 * 6 5 4 9 9 N 1.65604 * 104.44752 * 179.97438 * 6 5 4 10 10 C 1.34783 * 119.99842 * 179.97438 * 9 6 5 11 11 O 1.21616 * 119.99505 * 0.02562 * 10 9 6 12 12 C 1.43199 * 119.99753 * 180.02562 * 10 9 6 13 13 C 9.92683 * 156.97357 * 251.62367 * 2 1 3 14 14 C 9.87201 * 157.64757 * 71.61161 * 3 1 2 15 15 C 1.53141 * 109.53306 * 143.93381 * 14 13 12 16 16 C 1.53188 * 109.16279 * 176.81931 * 15 14 13 17 17 N 1.46782 * 109.66377 * 300.07740 * 16 15 14 18 18 H 1.00905 * 109.41140 * 303.03513 * 17 16 15 19 19 H 1.00899 * 109.35128 * 183.22202 * 17 16 15 20 20 C 1.46777 * 109.83260 * 63.14457 * 17 16 15 21 21 C 1.53023 * 109.62481 * 296.86101 * 20 17 16 22 22 H 1.09009 * 109.46994 * 131.61219 * 3 2 1 23 23 H 1.09000 * 109.47772 * 11.61282 * 3 2 1 24 24 H 1.09001 * 109.46918 * 59.99877 * 4 3 2 25 25 H 1.09000 * 109.46919 * 300.00887 * 4 3 2 26 26 H 1.09001 * 109.47395 * 59.99890 * 5 4 3 27 27 H 1.09000 * 109.47563 * 300.00214 * 5 4 3 28 28 H 1.09002 * 109.53616 * 23.77447 * 14 13 12 29 29 H 1.09004 * 109.50733 * 296.82581 * 15 14 13 30 30 H 1.08997 * 109.50734 * 56.95919 * 15 14 13 31 31 H 1.09004 * 109.42422 * 180.02562 * 16 15 14 32 32 H 1.08993 * 109.40871 * 60.12946 * 16 15 14 33 33 H 1.09000 * 109.44774 * 176.81367 * 20 17 16 34 34 H 1.09007 * 109.42288 * 56.89069 * 20 17 16 35 35 H 1.08999 * 109.50567 * 300.03075 * 21 20 17 36 36 H 1.08997 * 109.50594 * 179.90060 * 21 20 17 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 7 0.0000 0.0000 0.0000 2 6 1.1360 0.0000 0.0000 3 6 2.6079 0.0007 0.0000 4 6 3.1178 0.4560 1.3688 5 6 4.6477 0.4573 1.3686 6 16 5.2522 0.9964 2.9918 7 8 4.9570 0.0216 3.9826 8 8 4.9549 2.3697 3.2037 9 7 6.9019 0.9515 2.8541 10 6 7.6752 1.3001 3.9015 11 8 7.1614 1.6472 4.9478 12 6 9.1017 1.2617 3.7823 13 6 10.2719 1.2241 3.6849 14 6 11.7385 -1.1814 -3.5627 15 6 12.9845 -0.4687 -4.0964 16 6 13.3118 -1.0065 -5.4930 17 7 13.5643 -2.4506 -5.4195 18 1 14.3109 -2.6276 -4.7642 19 1 13.8310 -2.7901 -6.3314 20 6 12.3505 -3.1463 -4.9756 21 6 11.9865 -2.6925 -3.5603 22 1 2.9710 0.6833 -0.7684 23 1 2.9719 -1.0058 -0.2069 24 1 2.7548 -0.2266 2.1372 25 1 2.7539 1.4624 1.5757 26 1 5.0104 1.1401 0.6003 27 1 5.0120 -0.5490 1.1616 28 1 10.8858 -0.9529 -4.2021 29 1 12.7948 0.6032 -4.1523 30 1 13.8251 -0.6559 -3.4283 31 1 14.1987 -0.5022 -5.8769 32 1 12.4704 -0.8186 -6.1598 33 1 12.5275 -4.2219 -4.9776 34 1 11.5300 -2.9124 -5.6540 35 1 12.8064 -2.9258 -2.8811 36 1 11.0840 -3.2090 -3.2333 RHF calculation, no. of doubly occupied orbitals= 52 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