Wall clock time and date at job start Mon Jan 13 2020 21:19:43 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 N 1.46492 * 1 3 3 C 1.46498 * 120.00351 * 2 1 4 4 C 1.50701 * 109.47525 * 89.99270 * 3 2 1 5 5 C 1.38208 * 120.00121 * 270.27647 * 4 3 2 6 6 C 1.38252 * 120.00258 * 179.97438 * 5 4 3 7 7 C 1.38217 * 119.99893 * 359.97438 * 6 5 4 8 8 C 1.38260 * 119.99584 * 359.97438 * 7 6 5 9 Xx 1.80999 * 119.99512 * 179.97438 * 8 7 6 10 9 F 7.25616 * 136.05679 * 81.64394 * 2 1 3 11 10 F 1.61000 * 90.00385 * 314.99759 * 9 8 7 12 11 F 1.60998 * 89.99916 * 134.99943 * 9 8 7 13 12 F 1.61000 * 90.00110 * 45.00183 * 9 8 7 14 13 F 1.60998 * 89.99975 * 224.99841 * 9 8 7 15 14 C 1.38211 * 120.00041 * 359.81214 * 8 7 6 16 15 C 1.34778 * 120.00034 * 179.97438 * 2 1 3 17 16 O 1.21526 * 120.00131 * 185.84001 * 16 2 1 18 17 C 1.48066 * 120.00024 * 5.84089 * 16 2 1 19 18 C 1.39774 * 120.45572 * 35.06935 * 18 16 2 20 19 C 1.38566 * 118.35797 * 179.97438 * 19 18 16 21 20 C 1.39308 * 119.17739 * 359.97438 * 20 19 18 22 21 C 1.48165 * 119.57530 * 179.97438 * 21 20 19 23 22 O 1.22211 * 120.00021 * 0.02562 * 22 21 20 24 23 O 1.22213 * 119.99865 * 180.02562 * 22 21 20 25 24 N 1.32802 * 120.84579 * 359.97438 * 21 20 19 26 25 C 1.31347 * 121.79585 * 359.76479 * 25 21 20 27 26 H 1.09003 * 109.46951 * 85.23874 * 1 2 3 28 27 H 1.09000 * 109.47216 * 205.23288 * 1 2 3 29 28 H 1.09002 * 109.47185 * 325.23577 * 1 2 3 30 29 H 1.09001 * 109.47318 * 209.99651 * 3 2 1 31 30 H 1.09008 * 109.46488 * 329.99248 * 3 2 1 32 31 H 1.08000 * 119.99753 * 359.97438 * 5 4 3 33 32 H 1.08007 * 120.00506 * 179.97438 * 6 5 4 34 33 H 1.07996 * 120.00190 * 179.97438 * 7 6 5 35 34 H 1.08002 * 119.99602 * 180.02562 * 15 8 7 36 35 H 1.07996 * 120.81839 * 359.95363 * 19 18 16 37 36 H 1.07995 * 120.40400 * 179.97438 * 20 19 18 38 37 H 1.07998 * 119.62682 * 179.97438 * 26 25 21 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 7 1.4649 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4486 1.7039 1.4208 5 6 1.5245 2.4972 2.0741 6 6 1.7546 2.8960 3.3777 7 6 2.9085 2.5009 4.0278 8 6 3.8324 1.7064 3.3746 9 9 6.6896 0.7318 4.9819 10 9 5.5469 2.6889 4.7759 11 9 5.1409 -0.3099 3.6756 12 9 4.4817 0.8255 5.5358 13 9 6.2060 1.5534 2.9157 14 6 3.6002 1.3041 2.0729 15 6 2.1388 -1.1672 0.0005 16 8 3.3494 -1.1699 0.1076 17 6 1.4043 -2.4462 -0.1294 18 6 0.2620 -2.5290 -0.9307 19 6 -0.3914 -3.7476 -1.0215 20 6 0.1087 -4.8405 -0.3171 21 6 -0.5833 -6.1475 -0.4074 22 8 -1.5858 -6.2618 -1.0970 23 8 -0.1515 -7.1113 0.2077 24 7 1.1977 -4.7258 0.4343 25 6 1.8478 -3.5896 0.5420 26 1 -0.3633 0.0853 -1.0241 27 1 -0.3634 -0.9296 0.4381 28 1 -0.3633 0.8442 0.5860 29 1 3.1499 1.1383 -0.5138 30 1 1.6084 2.0283 -0.5140 31 1 0.6226 2.8056 1.5662 32 1 1.0326 3.5164 3.8881 33 1 3.0885 2.8128 5.0460 34 1 4.3218 0.6831 1.5628 35 1 -0.1025 -1.6645 -1.4655 36 1 -1.2773 -3.8487 -1.6308 37 1 2.7295 -3.5357 1.1633 RHF calculation, no. of doubly occupied orbitals= 68 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