Wall clock time and date at job start Tue Jan 14 2020 12:04:24 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 N 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.52998 * 109.47337 * 89.99861 * 3 2 1 5 5 N 1.46505 * 109.47341 * 180.02562 * 4 3 2 6 6 C 1.34773 * 119.99908 * 180.02562 * 5 4 3 7 7 O 1.21278 * 120.00502 * 0.02562 * 6 5 4 8 8 C 1.50706 * 119.99648 * 179.97438 * 6 5 4 9 9 S 1.80993 * 109.47074 * 179.97438 * 8 6 5 10 10 C 1.76201 * 100.00218 * 180.02562 * 9 8 6 11 11 N 1.30189 * 125.67609 * 0.31232 * 10 9 8 12 12 N 1.40169 * 108.03124 * 179.97438 * 11 10 9 13 13 C 1.34900 * 107.41244 * 359.97438 * 12 11 10 14 14 O 1.21832 * 126.21300 * 179.97438 * 13 12 11 15 15 N 1.34799 * 107.57503 * 359.73441 * 13 12 11 16 16 C 1.34771 * 120.00084 * 179.97438 * 2 1 3 17 17 O 1.21283 * 120.00062 * 180.02562 * 16 2 1 18 18 C 1.50700 * 120.00216 * 0.02562 * 16 2 1 19 Xx 1.80999 * 109.47142 * 180.02562 * 18 16 2 20 19 F 5.50580 * 112.90537 * 179.97438 * 2 1 3 21 20 F 1.61001 * 89.99917 * 135.00038 * 19 18 16 22 21 F 1.60996 * 89.99853 * 314.99843 * 19 18 16 23 22 F 1.61003 * 89.99913 * 225.00031 * 19 18 16 24 23 F 1.60997 * 89.99857 * 45.00220 * 19 18 16 25 24 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 26 25 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 27 26 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 28 27 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 29 28 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 30 29 H 1.08998 * 109.47036 * 299.99480 * 4 3 2 31 30 H 1.08992 * 109.47282 * 59.99942 * 4 3 2 32 31 H 0.97006 * 119.99601 * 359.97438 * 5 4 3 33 32 H 1.09001 * 109.47418 * 300.00485 * 8 6 5 34 33 H 1.09009 * 109.46767 * 59.99951 * 8 6 5 35 34 H 0.97003 * 126.28871 * 179.97438 * 12 11 10 36 35 H 1.09000 * 109.47357 * 300.00116 * 18 16 2 37 36 H 1.08998 * 109.46869 * 60.00030 * 18 16 2 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 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4525 1.7105 1.4425 5 7 3.1844 2.9796 1.4425 6 6 3.5216 3.5630 2.6096 7 8 3.2196 3.0372 3.6600 8 6 4.2751 4.8682 2.6096 9 16 4.5766 5.3908 4.3160 10 6 5.4448 6.8964 4.0260 11 7 5.7269 7.3973 2.8580 12 7 6.4216 8.5984 3.0572 13 6 6.5354 8.7827 4.3887 14 8 7.0810 9.7215 4.9413 15 7 5.9312 7.7424 4.9968 16 6 2.1389 -1.1671 0.0005 17 8 3.3518 -1.1671 0.0010 18 6 1.3855 -2.4723 0.0005 19 9 3.6080 -5.0717 0.0023 20 9 1.6956 -4.5873 1.1402 21 9 3.4278 -3.1086 -1.1361 22 9 1.6973 -4.5883 -1.1368 23 9 3.4261 -3.1076 1.1409 24 1 -0.3633 -0.0001 -1.0277 25 1 -0.3633 -0.8900 0.5139 26 1 -0.3634 0.8900 0.5138 27 1 3.1499 1.1384 -0.5139 28 1 1.6084 2.0284 -0.5139 29 1 1.5000 1.8409 1.9562 30 1 3.0415 0.9509 1.9563 31 1 3.4269 3.3996 0.6023 32 1 5.2273 4.7381 2.0953 33 1 3.6857 5.6279 2.0960 34 1 6.7585 9.1884 2.3649 35 1 0.7585 -2.5299 0.8903 36 1 0.7592 -2.5302 -0.8897 RHF calculation, no. of doubly occupied orbitals= 67 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300024793362.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:04:24 Heat of formation + Delta-G solvation = 250.888816 kcal Electronic energy + Delta-G solvation = -32126.642623 eV Core-core repulsion = 26203.216487 eV Total energy + Delta-G solvation = -5923.426136 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.080 amu Computer time = 26.18 seconds Orbital eigenvalues (eV) -44.26053 -44.09777 -43.89957 -43.81520 -43.20542 -41.60860 -41.55069 -40.69239 -37.55987 -37.34566 -35.88588 -32.66438 -32.31688 -31.29450 -30.08386 -29.10322 -27.54532 -24.21937 -23.35099 -22.05414 -21.56925 -20.63810 -18.90071 -18.76383 -18.11144 -17.98521 -17.35607 -17.20039 -16.91264 -16.56754 -16.35391 -15.81314 -15.48790 -15.27718 -14.99233 -14.96531 -14.87846 -14.58392 -14.51650 -14.33857 -14.20528 -14.01722 -13.98637 -13.85486 -13.77916 -13.67038 -13.58640 -13.43505 -13.35168 -13.34208 -13.24326 -13.07648 -13.02854 -12.44941 -12.17035 -11.65677 -11.61231 -11.55069 -11.23979 -11.05047 -10.86244 -10.72000 -10.24448 -10.23025 -10.14086 -8.95308 -8.39011 -5.01747 -4.54733 -2.83703 0.30953 0.78773 1.01501 1.22201 1.43841 1.51727 2.07720 2.54320 2.65489 2.85703 2.97377 3.08565 3.65378 3.76547 3.88944 4.07309 4.09914 4.39242 4.39322 4.63594 4.65794 4.76162 4.81252 4.93462 5.09141 5.29861 5.33737 5.71888 5.93752 6.33229 6.38022 6.38911 7.06572 7.71151 7.90022 Molecular weight = 366.08amu Principal moments of inertia in cm(-1) A = 0.022949 B = 0.001633 C = 0.001606 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1219.812460 B =17138.921249 C =17435.812584 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.033 3.967 2 N -0.580 5.580 3 C 0.111 3.889 4 C 0.103 3.897 5 N -0.705 5.705 6 C 0.543 3.457 7 O -0.561 6.561 8 C -0.142 4.142 9 S 0.053 5.947 10 C 0.192 3.808 11 N -0.375 5.375 12 N -0.574 5.574 13 C 0.555 3.445 14 O -0.687 6.687 15 N -0.692 5.692 16 C 0.455 3.545 17 O -0.509 6.509 18 C 0.376 3.624 19 F -0.242 7.242 20 F -0.189 7.189 21 F -0.131 7.131 22 F -0.187 7.187 23 F -0.136 7.136 24 H 0.110 0.890 25 H 0.109 0.891 26 H 0.107 0.893 27 H 0.086 0.914 28 H 0.143 0.857 29 H 0.086 0.914 30 H 0.043 0.957 31 H 0.423 0.577 32 H 0.129 0.871 33 H 0.138 0.862 34 H 0.420 0.580 35 H 0.243 0.757 36 H 0.251 0.749 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -26.668 -23.037 -21.346 41.201 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 -0.106 4.106 2 N -0.314 5.314 3 C -0.012 4.012 4 C -0.022 4.022 5 N -0.360 5.360 6 C 0.328 3.672 7 O -0.439 6.439 8 C -0.294 4.294 9 S 0.277 5.723 10 C -0.200 4.200 11 N -0.218 5.218 12 N -0.324 5.324 13 C 0.246 3.754 14 O -0.574 6.574 15 N -0.466 5.466 16 C 0.240 3.760 17 O -0.385 6.385 18 C 0.334 3.666 19 F -0.242 7.242 20 F -0.188 7.188 21 F -0.130 7.130 22 F -0.185 7.185 23 F -0.135 7.135 24 H 0.128 0.872 25 H 0.128 0.872 26 H 0.125 0.875 27 H 0.104 0.896 28 H 0.161 0.839 29 H 0.104 0.896 30 H 0.061 0.939 31 H 0.261 0.739 32 H 0.147 0.853 33 H 0.156 0.844 34 H 0.264 0.736 35 H 0.259 0.741 36 H 0.268 0.732 Dipole moment (debyes) X Y Z Total from point charges -26.405 -23.533 -19.407 40.344 hybrid contribution 2.067 1.253 -1.529 2.860 sum -24.338 -22.280 -20.935 39.077 Atomic orbital electron populations 1.22888 0.73786 1.07396 1.06555 1.47770 1.09655 1.02598 1.71327 1.21825 1.00006 0.84572 0.94759 1.21745 0.97181 0.84513 0.98712 1.45423 1.58276 1.23992 1.08273 1.19593 0.78562 0.84814 0.84262 1.90753 1.55360 1.65213 1.32592 1.23595 1.06456 0.99362 0.99958 1.85797 1.66616 1.12515 1.07334 1.26779 1.00794 1.01240 0.91208 1.76828 1.24346 1.00258 1.20331 1.48406 1.54116 1.21596 1.08279 1.19713 0.85407 0.88258 0.82015 1.90639 1.57576 1.37948 1.71244 1.74242 1.34389 1.09821 1.28136 1.20833 0.89322 0.86201 0.79622 1.91086 1.14935 1.85305 1.47142 1.32729 0.61117 0.55476 1.17322 1.99999 1.62715 1.61501 1.99995 1.99918 1.39660 1.83707 1.95490 1.99921 1.76213 1.39358 1.97525 1.99918 1.39875 1.83331 1.95409 1.99921 1.76496 1.39625 1.97413 0.87186 0.87247 0.87465 0.89567 0.83906 0.89592 0.93894 0.73942 0.85258 0.84368 0.73601 0.74060 0.73233 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 542. 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 0.03 -0.51 10.24 127.77 1.31 0.80 16 2 N -0.58 2.57 2.87 -846.75 -2.43 0.14 16 3 C 0.11 -0.03 5.52 86.38 0.48 0.44 16 4 C 0.10 0.86 6.00 86.38 0.52 1.38 16 5 N -0.71 -8.39 5.56 -463.07 -2.57 -10.96 16 6 C 0.54 12.53 7.85 87.66 0.69 13.22 16 7 O -0.56 -17.77 15.86 -3.02 -0.05 -17.82 16 8 C -0.14 -3.74 5.67 71.24 0.40 -3.34 16 9 S 0.05 2.11 21.45 -56.49 -1.21 0.90 16 10 C 0.19 9.93 8.33 179.50 1.49 11.42 16 11 N -0.38 -18.43 11.98 -56.74 -0.68 -19.11 16 12 N -0.57 -30.56 7.39 -184.36 -1.36 -31.93 16 13 C 0.55 35.54 9.41 179.01 1.68 37.23 16 14 O -0.69 -48.04 18.06 -4.77 -0.09 -48.13 16 15 N -0.69 -43.38 11.63 -323.74 -3.77 -47.14 16 16 C 0.45 1.39 7.00 87.66 0.61 2.00 16 17 O -0.51 -8.94 12.04 -3.04 -0.04 -8.97 16 18 C 0.38 -1.45 4.02 71.24 0.29 -1.16 16 19 F -0.24 -8.68 16.66 44.97 0.75 -7.93 16 20 F -0.19 -3.74 15.88 44.97 0.71 -3.03 16 21 F -0.13 -3.24 13.71 44.97 0.62 -2.63 16 22 F -0.19 -3.45 15.87 44.97 0.71 -2.73 16 23 F -0.14 -3.62 13.71 44.97 0.62 -3.01 16 24 H 0.11 -2.14 8.14 -2.39 -0.02 -2.16 16 25 H 0.11 -2.42 6.44 -2.38 -0.02 -2.43 16 26 H 0.11 -1.59 8.07 -2.39 -0.02 -1.61 16 27 H 0.09 0.37 7.42 -2.39 -0.02 0.35 16 28 H 0.14 -1.09 8.07 -2.39 -0.02 -1.11 16 29 H 0.09 0.57 8.14 -2.39 -0.02 0.55 16 30 H 0.04 0.69 8.14 -2.39 -0.02 0.67 16 31 H 0.42 2.15 8.47 -92.70 -0.79 1.36 16 32 H 0.13 3.21 8.14 -2.39 -0.02 3.19 16 33 H 0.14 3.15 8.14 -2.39 -0.02 3.13 16 34 H 0.42 19.14 8.96 -213.27 -1.91 17.22 16 35 H 0.24 -3.78 6.90 -2.39 -0.02 -3.80 16 36 H 0.25 -4.33 7.61 -2.39 -0.02 -4.35 16 Total: -1.00 -125.14 349.38 -4.21 -129.35 By element: Atomic # 1 Polarization: 13.91 SS G_CDS: -2.90 Total: 11.01 kcal Atomic # 6 Polarization: 54.52 SS G_CDS: 7.47 Total: 61.99 kcal Atomic # 7 Polarization: -98.19 SS G_CDS: -10.81 Total: -109.00 kcal Atomic # 8 Polarization: -74.75 SS G_CDS: -0.17 Total: -74.92 kcal Atomic # 9 Polarization: -22.73 SS G_CDS: 3.41 Total: -19.32 kcal Atomic # 16 Polarization: 2.11 SS G_CDS: -1.21 Total: 0.90 kcal Total: -125.14 -4.21 -129.35 kcal The number of atoms in the molecule is 36 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. REAL300024793362.mol2 37 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 380.236 kcal (2) G-P(sol) polarization free energy of solvation -125.135 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 255.101 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.212 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -129.347 kcal (6) G-S(sol) free energy of system = (1) + (5) 250.889 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 26.18 seconds