Wall clock time and date at job start Wed Jan 15 2020 11:08:21 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 C 2 2 C 1.53000 * 1 3 3 N 1.46502 * 109.47278 * 2 1 4 4 C 1.34776 * 119.99707 * 275.00198 * 3 2 1 5 5 O 1.21589 * 120.00585 * 359.97438 * 4 3 2 6 6 C 1.47514 * 119.99560 * 179.97438 * 4 3 2 7 7 N 1.31168 * 122.58190 * 0.29310 * 6 4 3 8 8 S 1.56192 * 108.94060 * 179.97438 * 7 6 4 9 9 N 1.69347 * 97.39588 * 359.97438 * 8 7 6 10 10 C 1.30920 * 106.29759 * 359.75391 * 9 8 7 11 11 O 1.35790 * 123.73668 * 179.97438 * 10 9 8 12 12 C 1.52997 * 109.47125 * 120.00359 * 2 1 3 13 13 C 1.53944 * 113.74723 * 78.31758 * 12 2 1 14 14 N 1.47580 * 86.11872 * 137.95340 * 13 12 2 15 15 C 1.34773 * 134.49376 * 155.36449 * 14 13 12 16 16 O 1.21281 * 119.99737 * 359.97438 * 15 14 13 17 17 C 1.50696 * 120.00199 * 180.02562 * 15 14 13 18 Xx 1.80999 * 109.47394 * 180.02562 * 17 15 14 19 18 F 8.86823 * 125.30709 * 138.34016 * 2 1 3 20 19 F 1.60995 * 90.00501 * 134.99429 * 18 17 15 21 20 F 1.61003 * 89.99684 * 314.99564 * 18 17 15 22 21 F 1.60998 * 90.00110 * 224.99661 * 18 17 15 23 22 F 1.61002 * 90.00075 * 44.99388 * 18 17 15 24 23 C 1.47584 * 91.01514 * 335.36302 * 14 13 12 25 24 H 1.08997 * 109.46892 * 299.96236 * 1 2 3 26 25 H 1.09004 * 109.46950 * 59.96094 * 1 2 3 27 26 H 1.08992 * 109.46915 * 179.97438 * 1 2 3 28 27 H 1.09007 * 109.47339 * 239.99846 * 2 1 3 29 28 H 0.96998 * 120.00108 * 95.00151 * 3 2 1 30 29 H 1.09007 * 112.94231 * 306.58010 * 12 2 1 31 30 H 1.08993 * 113.76770 * 252.25488 * 13 12 2 32 31 H 1.09008 * 113.76381 * 23.65360 * 13 12 2 33 32 H 1.09007 * 109.46756 * 299.99106 * 17 15 14 34 33 H 1.09000 * 109.47620 * 59.98930 * 17 15 14 35 34 H 1.09008 * 113.76955 * 270.33819 * 24 14 13 36 35 H 1.08998 * 113.76869 * 138.94244 * 24 14 13 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 1.5300 0.0000 0.0000 3 7 2.0184 1.3812 0.0000 4 6 2.1471 2.0504 -1.1628 5 8 1.8583 1.5078 -2.2118 6 6 2.6383 3.4414 -1.1627 7 7 2.9694 4.0735 -0.0621 8 16 3.4435 5.5158 -0.4289 9 7 3.2371 5.3934 -2.1053 10 6 2.7929 4.1832 -2.3334 11 8 2.5051 3.7064 -3.5718 12 6 2.0400 -0.7213 1.2492 13 6 1.9776 -2.2561 1.1477 14 7 3.3098 -2.2521 1.7827 15 6 4.0082 -3.1394 2.5183 16 8 3.5279 -4.2220 2.7793 17 6 5.3855 -2.7861 3.0174 18 9 6.6555 -5.4068 4.8105 19 9 7.4669 -4.0116 3.2038 20 9 4.6490 -4.3352 4.7279 21 9 6.5572 -3.1520 5.1059 22 9 5.5586 -5.1947 2.8258 23 6 3.5701 -0.8860 1.2886 24 1 -0.3633 0.5132 0.8903 25 1 -0.3633 0.5145 -0.8897 26 1 -0.3633 -1.0276 -0.0005 27 1 1.8934 -0.5139 -0.8900 28 1 2.2491 1.8141 0.8368 29 1 1.6176 -0.3233 2.1719 30 1 1.1988 -2.7058 1.7635 31 1 1.9803 -2.6291 0.1234 32 1 6.0370 -2.5771 2.1688 33 1 5.3258 -1.9043 3.6554 34 1 4.0406 -0.8564 0.3057 35 1 4.0627 -0.2418 2.0169 RHF calculation, no. of doubly occupied orbitals= 66 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300030986181.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 11:08:21 Heat of formation + Delta-G solvation = 266.274741 kcal Electronic energy + Delta-G solvation = -32651.610192 eV Core-core repulsion = 26821.588629 eV Total energy + Delta-G solvation = -5830.021563 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 29.77 seconds Orbital eigenvalues (eV) -44.31724 -44.07489 -44.05448 -43.88642 -43.37742 -41.88844 -41.13482 -39.72932 -38.97439 -36.20441 -34.71924 -32.89912 -32.19047 -31.26238 -29.01802 -27.42849 -26.92702 -24.63080 -22.39565 -21.57252 -20.75315 -20.28221 -19.46266 -18.73928 -18.28272 -17.54314 -17.32268 -17.02994 -16.52114 -15.95537 -15.31952 -15.30705 -15.04172 -14.97148 -14.85489 -14.81337 -14.61671 -14.46399 -14.32532 -14.10217 -14.02728 -13.85677 -13.73183 -13.66186 -13.47903 -13.43418 -13.43131 -13.38840 -13.31439 -13.01738 -12.68667 -12.52032 -12.28786 -12.15259 -11.95852 -11.88150 -11.75701 -11.34807 -11.26376 -11.24743 -10.88948 -10.51170 -10.09948 -10.01985 -9.81360 -8.50874 -5.09676 -4.64804 -2.91237 -0.33861 0.83892 0.90644 1.03188 1.38123 1.66178 2.17006 2.35055 2.58436 3.00187 3.09995 3.28541 3.69130 3.76753 3.97082 4.15853 4.18610 4.21770 4.43574 4.48609 4.55808 4.57395 4.66881 4.72038 4.83331 5.04633 5.21281 5.39021 5.58085 6.14594 6.28312 6.45478 6.69495 7.16816 7.37029 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.015247 B = 0.002266 C = 0.002102 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1836.045728 B =12356.132287 C =13319.802479 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.164 4.164 2 C 0.152 3.848 3 N -0.694 5.694 4 C 0.607 3.393 5 O -0.553 6.553 6 C -0.081 4.081 7 N -0.463 5.463 8 S 0.506 5.494 9 N -0.649 5.649 10 C 0.352 3.648 11 O -0.734 6.734 12 C -0.113 4.113 13 C 0.128 3.872 14 N -0.628 5.628 15 C 0.481 3.519 16 O -0.514 6.514 17 C 0.374 3.626 18 F -0.222 7.222 19 F -0.184 7.184 20 F -0.129 7.129 21 F -0.178 7.178 22 F -0.136 7.136 23 C 0.087 3.913 24 H 0.074 0.926 25 H 0.026 0.974 26 H 0.090 0.910 27 H 0.078 0.922 28 H 0.418 0.582 29 H 0.144 0.856 30 H 0.101 0.899 31 H 0.102 0.898 32 H 0.236 0.764 33 H 0.243 0.757 34 H 0.106 0.894 35 H 0.139 0.861 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.159 -7.648 17.089 18.759 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 C -0.222 4.222 2 C 0.048 3.952 3 N -0.349 5.349 4 C 0.388 3.612 5 O -0.429 6.429 6 C -0.270 4.270 7 N -0.312 5.312 8 S 0.545 5.455 9 N -0.522 5.522 10 C 0.136 3.864 11 O -0.647 6.647 12 C -0.132 4.132 13 C 0.007 3.993 14 N -0.365 5.365 15 C 0.266 3.734 16 O -0.388 6.388 17 C 0.330 3.670 18 F -0.222 7.222 19 F -0.183 7.183 20 F -0.127 7.127 21 F -0.177 7.177 22 F -0.135 7.135 23 C -0.033 4.033 24 H 0.093 0.907 25 H 0.045 0.955 26 H 0.109 0.891 27 H 0.097 0.903 28 H 0.255 0.745 29 H 0.161 0.839 30 H 0.119 0.881 31 H 0.120 0.880 32 H 0.252 0.748 33 H 0.260 0.740 34 H 0.125 0.875 35 H 0.157 0.843 Dipole moment (debyes) X Y Z Total from point charges 1.273 -7.449 17.129 18.722 hybrid contribution -0.225 -1.567 -0.745 1.749 sum 1.048 -9.016 16.384 18.730 Atomic orbital electron populations 1.22181 0.94599 1.03559 1.01873 1.21015 0.94801 0.80820 0.98607 1.45591 1.67186 1.14367 1.07736 1.16842 0.77100 0.82860 0.84354 1.90801 1.50598 1.68063 1.33457 1.22612 1.15154 1.00317 0.88956 1.71955 1.14917 1.12518 1.31835 1.81078 1.54368 1.09599 1.00444 1.77096 1.40917 1.23453 1.10780 1.21261 0.85846 0.86297 0.93022 1.93857 1.70926 1.78649 1.21223 1.23369 0.96134 0.94342 0.99373 1.23512 0.82407 0.94180 0.99181 1.49945 1.19388 1.16790 1.50359 1.20126 0.86634 0.85192 0.81399 1.91090 1.69276 1.22146 1.56325 1.32766 0.91835 0.52637 0.89723 2.00000 1.87028 1.87932 1.47275 1.99920 1.80671 1.99426 1.38282 1.99909 1.65351 1.84529 1.62915 1.99918 1.93399 1.61638 1.62764 1.99911 1.98409 1.88641 1.26517 1.24059 0.97683 0.78872 1.02721 0.90660 0.95502 0.89079 0.90347 0.74480 0.83867 0.88057 0.88008 0.74754 0.74037 0.87548 0.84274 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 656. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 C -0.16 -2.60 9.44 71.98 0.68 -1.92 16 2 C 0.15 2.28 2.29 44.99 0.10 2.38 16 3 N -0.69 -15.68 4.94 -445.72 -2.20 -17.88 16 4 C 0.61 24.19 7.77 86.69 0.67 24.86 16 5 O -0.55 -27.72 15.38 13.49 0.21 -27.52 16 6 C -0.08 -3.71 6.69 41.98 0.28 -3.43 16 7 N -0.46 -16.68 10.83 -77.90 -0.84 -17.52 16 8 S 0.51 18.41 24.20 -56.49 -1.37 17.04 16 9 N -0.65 -34.56 12.18 -177.22 -2.16 -36.72 16 10 C 0.35 20.74 8.19 85.12 0.70 21.43 16 11 O -0.73 -52.87 17.64 -73.71 -1.30 -54.17 16 12 C -0.11 -0.45 3.36 -10.14 -0.03 -0.48 16 13 C 0.13 0.68 8.30 86.48 0.72 1.40 16 14 N -0.63 -2.58 3.61 -836.58 -3.02 -5.60 16 15 C 0.48 4.40 7.38 87.66 0.65 5.05 16 16 O -0.51 -11.23 13.19 -3.03 -0.04 -11.27 16 17 C 0.37 0.90 5.22 71.23 0.37 1.27 16 18 F -0.22 -8.10 16.66 44.97 0.75 -7.35 16 19 F -0.18 -4.21 15.88 44.97 0.71 -3.50 16 20 F -0.13 -3.49 13.71 44.97 0.62 -2.87 16 21 F -0.18 -3.88 15.87 44.97 0.71 -3.16 16 22 F -0.14 -3.86 13.71 44.97 0.62 -3.24 16 23 C 0.09 0.01 8.05 86.48 0.70 0.71 16 24 H 0.07 0.95 8.14 -2.39 -0.02 0.94 16 25 H 0.03 0.66 8.14 -2.39 -0.02 0.65 16 26 H 0.09 0.96 8.09 -2.39 -0.02 0.94 16 27 H 0.08 1.51 7.48 -2.38 -0.02 1.50 16 28 H 0.42 7.02 8.09 -92.71 -0.75 6.27 16 29 H 0.14 -0.01 8.14 -2.38 -0.02 -0.03 16 30 H 0.10 0.53 8.14 -2.39 -0.02 0.52 16 31 H 0.10 0.60 8.03 -2.38 -0.02 0.59 16 32 H 0.24 -1.88 7.65 -2.38 -0.02 -1.90 16 33 H 0.24 -2.40 7.65 -2.39 -0.02 -2.42 16 34 H 0.11 0.22 8.10 -2.38 -0.02 0.20 16 35 H 0.14 -1.06 8.14 -2.39 -0.02 -1.08 16 Total: -1.00 -112.90 340.27 -3.44 -116.33 By element: Atomic # 1 Polarization: 7.12 SS G_CDS: -0.96 Total: 6.16 kcal Atomic # 6 Polarization: 46.44 SS G_CDS: 4.83 Total: 51.27 kcal Atomic # 7 Polarization: -69.50 SS G_CDS: -8.22 Total: -77.72 kcal Atomic # 8 Polarization: -91.82 SS G_CDS: -1.13 Total: -92.96 kcal Atomic # 9 Polarization: -23.53 SS G_CDS: 3.41 Total: -20.12 kcal Atomic # 16 Polarization: 18.41 SS G_CDS: -1.37 Total: 17.04 kcal Total: -112.90 -3.44 -116.33 kcal The number of atoms in the molecule is 35 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300030986181.mol2 36 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 382.609 kcal (2) G-P(sol) polarization free energy of solvation -112.896 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 269.713 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.438 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -116.335 kcal (6) G-S(sol) free energy of system = (1) + (5) 266.275 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 29.77 seconds