Wall clock time and date at job start Wed Jan 15 2020 13:21:15 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 O 2 2 C 1.21595 * 1 3 3 N 1.34769 * 120.00000 * 2 1 4 4 C 1.46496 * 120.00212 * 0.02562 * 3 2 1 5 5 C 1.53000 * 109.47383 * 180.02562 * 4 3 2 6 6 N 1.46496 * 109.47383 * 180.02562 * 5 4 3 7 7 C 1.34782 * 120.00440 * 99.21535 * 6 5 4 8 8 O 1.21549 * 120.00313 * 187.16384 * 7 6 5 9 9 C 1.47859 * 119.99313 * 7.16273 * 7 6 5 10 10 C 1.39718 * 120.12796 * 329.82542 * 9 7 6 11 11 C 1.38067 * 120.22728 * 179.71059 * 10 9 7 12 12 C 1.38135 * 120.27142 * 0.57821 * 11 10 9 13 13 C 1.39607 * 119.89195 * 359.70130 * 12 11 10 14 14 C 1.38838 * 120.25683 * 0.02562 * 13 12 11 15 Xx 1.57054 * 106.89689 * 179.97438 * 13 12 11 16 15 O 1.42001 * 126.47319 * 180.02562 * 15 13 12 17 16 O 1.42083 * 107.05097 * 0.02562 * 15 13 12 18 17 C 1.42642 * 108.82115 * 0.02562 * 17 15 13 19 18 C 1.46506 * 120.00034 * 279.21871 * 6 5 4 20 19 C 1.53003 * 117.50015 * 196.43184 * 19 6 5 21 20 C 1.52997 * 117.50113 * 127.76882 * 19 6 5 22 21 C 1.47513 * 119.99584 * 180.27817 * 2 1 3 23 22 N 1.31173 * 122.57570 * 179.70989 * 22 2 1 24 23 S 1.56196 * 108.93520 * 179.88842 * 23 22 2 25 24 N 1.69339 * 97.40025 * 0.32414 * 24 23 22 26 25 C 1.30925 * 106.29308 * 359.81064 * 25 24 23 27 26 O 1.35793 * 123.73273 * 179.97438 * 26 25 24 28 27 H 0.97000 * 119.99894 * 180.02562 * 3 2 1 29 28 H 1.09004 * 109.47117 * 299.99942 * 4 3 2 30 29 H 1.09002 * 109.47299 * 59.99792 * 4 3 2 31 30 H 1.09003 * 109.47403 * 299.99930 * 5 4 3 32 31 H 1.08994 * 109.47156 * 59.99951 * 5 4 3 33 32 H 1.07999 * 119.88537 * 359.97438 * 10 9 7 34 33 H 1.08007 * 119.86018 * 180.25758 * 11 10 9 35 34 H 1.08003 * 120.20143 * 180.02562 * 14 13 12 36 35 H 0.96708 * 114.00024 * 180.02562 * 16 15 13 37 36 H 1.09004 * 109.50107 * 240.01154 * 18 17 15 38 37 H 1.08997 * 109.46960 * 119.97080 * 18 17 15 39 38 H 1.08997 * 115.54692 * 342.10149 * 19 6 5 40 39 H 1.09000 * 117.49681 * 359.97438 * 20 19 6 41 40 H 1.08996 * 117.49767 * 145.02393 * 20 19 6 42 41 H 1.09003 * 117.50295 * 214.97871 * 21 19 6 43 42 H 1.09003 * 117.50069 * 359.97438 * 21 19 6 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2159 0.0000 0.0000 3 7 1.8898 1.1671 0.0000 4 6 1.1574 2.4359 0.0006 5 6 2.1516 3.5988 -0.0002 6 7 1.4192 4.8675 0.0010 7 6 1.2453 5.5443 1.1535 8 8 0.5296 6.5264 1.1796 9 6 1.9254 5.0921 2.3860 10 6 2.2039 3.7362 2.5762 11 6 2.8442 3.3124 3.7236 12 6 3.2037 4.2237 4.6975 13 6 2.9242 5.5797 4.5186 14 6 2.2857 6.0162 3.3656 15 8 3.3853 7.7233 6.0440 16 8 4.0218 5.3433 6.6478 17 6 3.8920 4.0655 6.0273 18 6 0.8755 5.4006 -1.2506 19 6 0.4688 6.8755 -1.2727 20 6 -0.6053 5.7848 -1.2707 21 6 1.9534 -1.2775 -0.0062 22 7 3.2638 -1.3366 -0.0121 23 16 3.7037 -2.8353 -0.0146 24 7 2.1537 -3.5175 -0.0174 25 6 1.3113 -2.5153 -0.0121 26 8 -0.0384 -2.6647 -0.0129 27 1 2.8598 1.1671 -0.0004 28 1 0.5303 2.4938 -0.8892 29 1 0.5310 2.4934 0.8908 30 1 2.7790 3.5411 0.8893 31 1 2.7775 3.5410 -0.8906 32 1 1.9211 3.0177 1.8211 33 1 3.0603 2.2633 3.8626 34 1 2.0703 7.0656 3.2279 35 1 3.7708 7.9911 6.8895 36 1 3.3009 3.4092 6.6661 37 1 4.8809 3.6325 5.8769 38 1 1.2991 4.9817 -2.1633 39 1 0.6054 7.4490 -0.3559 40 1 0.6245 7.4266 -2.2001 41 1 -1.1559 5.6191 -2.1968 42 1 -1.1753 5.6406 -0.3528 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 No. of singly occupied orbitals= 1 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300032117228.mol2 43 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 13:21:15 Heat of formation + Delta-G solvation = 93.748570 kcal Electronic energy + Delta-G solvation = -33637.733747 eV Core-core repulsion = 28754.435278 eV Total energy + Delta-G solvation = -4883.298469 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 27.16 seconds Orbital eigenvalues (eV) -42.56473 -41.20610 -40.61251 -39.42867 -37.97823 -37.32864 -36.34422 -35.17760 -34.42267 -33.02229 -32.22037 -32.18806 -31.76944 -30.26269 -27.80726 -27.11485 -24.89017 -24.48212 -23.71634 -23.35383 -23.00660 -22.25054 -20.97875 -20.60080 -19.48243 -18.65821 -18.17006 -18.06947 -17.82986 -17.07407 -16.74784 -16.63069 -16.34746 -16.20478 -16.04305 -15.97641 -15.52897 -15.37401 -15.20008 -14.90275 -14.80565 -14.74119 -14.44294 -14.16257 -14.04299 -13.71640 -13.56422 -13.35641 -13.23015 -12.58321 -12.49007 -12.36348 -12.27835 -12.11677 -11.53692 -11.37225 -11.26282 -11.08874 -10.94266 -10.89389 -10.65839 -10.49109 -10.14497 -10.12785 -9.81570 -9.71331 -9.44370 -8.48448 -6.71428 -3.04301 -1.08884 -0.70662 -0.32181 0.85313 1.06543 1.29736 1.42544 1.65611 1.81465 2.18686 2.55502 2.58759 2.64206 2.85625 2.93277 3.12917 3.20985 3.50556 3.63132 3.69060 3.87511 3.97541 4.02421 4.09172 4.12607 4.12686 4.18113 4.18964 4.23849 4.28597 4.29244 4.42966 4.47532 4.64621 4.73099 4.83517 4.84269 4.90576 4.91582 5.02826 5.27238 5.34450 5.50536 5.92803 6.28905 6.64285 6.67109 7.14842 7.19868 7.31540 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.007686 B = 0.002976 C = 0.002279 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3642.340082 B = 9406.401669 C =12283.858623 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.552 6.552 2 C 0.609 3.391 3 N -0.696 5.696 4 C 0.093 3.907 5 C 0.068 3.932 6 N -0.560 5.560 7 C 0.557 3.443 8 O -0.538 6.538 9 C -0.072 4.072 10 C -0.096 4.096 11 C -0.019 4.019 12 C -0.080 4.080 13 C 0.274 3.726 14 C -0.080 4.080 15 O -0.990 6.990 16 O -0.402 6.402 17 C 0.078 3.922 18 C 0.073 3.927 19 C -0.193 4.193 20 C -0.192 4.192 21 C -0.081 4.081 22 N -0.460 5.460 23 S 0.513 5.487 24 N -0.650 5.650 25 C 0.353 3.647 26 O -0.735 6.735 27 H 0.423 0.577 28 H 0.073 0.927 29 H 0.071 0.929 30 H 0.138 0.862 31 H 0.133 0.867 32 H 0.199 0.801 33 H 0.239 0.761 34 H 0.157 0.843 35 H 0.281 0.719 36 H 0.240 0.760 37 H 0.248 0.752 38 H 0.170 0.830 39 H 0.107 0.893 40 H 0.113 0.887 41 H 0.114 0.886 42 H 0.074 0.926 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.800 7.969 -1.803 15.185 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 O -0.427 6.427 2 C 0.390 3.610 3 N -0.353 5.353 4 C -0.032 4.032 5 C -0.053 4.053 6 N -0.288 5.288 7 C 0.345 3.655 8 O -0.417 6.417 9 C -0.076 4.076 10 C -0.113 4.113 11 C -0.035 4.035 12 C -0.082 4.082 13 C 0.262 3.738 14 C -0.099 4.099 15 O -0.805 6.805 16 O -0.344 6.344 17 C -0.004 4.004 18 C -0.030 4.030 19 C -0.231 4.231 20 C -0.231 4.231 21 C -0.270 4.270 22 N -0.310 5.310 23 S 0.553 5.447 24 N -0.524 5.524 25 C 0.136 3.864 26 O -0.648 6.648 27 H 0.262 0.738 28 H 0.091 0.909 29 H 0.089 0.911 30 H 0.155 0.845 31 H 0.151 0.849 32 H 0.215 0.785 33 H 0.255 0.745 34 H 0.174 0.826 35 H 0.110 0.890 36 H 0.253 0.747 37 H 0.261 0.739 38 H 0.188 0.812 39 H 0.125 0.875 40 H 0.131 0.869 41 H 0.132 0.868 42 H 0.092 0.908 Dipole moment (debyes) X Y Z Total from point charges 12.458 7.736 -2.348 14.851 hybrid contribution -1.343 2.065 1.176 2.730 sum 11.115 9.801 -1.173 14.865 Atomic orbital electron populations 1.90833 1.15025 1.86917 1.49973 1.16816 0.85588 0.82391 0.76156 1.45281 1.11095 1.03029 1.75915 1.21867 0.95729 0.81887 1.03672 1.22840 0.93727 0.79356 1.09417 1.46995 1.54335 1.21619 1.05893 1.18164 0.81031 0.83103 0.83157 1.90771 1.38526 1.27919 1.84454 1.19728 1.01795 0.92738 0.93303 1.23058 0.94536 0.94267 0.99455 1.21604 0.93510 1.01164 0.87265 1.22956 0.99462 0.84166 1.01567 1.29325 1.02422 0.71686 0.70374 1.21424 0.95589 1.04116 0.88757 1.93457 1.85464 1.65827 1.35800 1.95375 1.40736 1.32021 1.66258 1.23151 0.97917 0.92167 0.87186 1.22174 0.96170 0.97557 0.87064 1.23719 1.02469 0.91928 1.04936 1.23286 0.92226 1.04207 1.03366 1.22448 0.88573 0.97646 1.18286 1.71943 1.15166 1.27839 1.16016 1.81106 1.15502 0.88519 1.59593 1.77109 1.01976 1.28918 1.44365 1.21248 0.92583 0.86959 0.85573 1.93867 1.06304 1.91908 1.72681 0.73805 0.90912 0.91110 0.84474 0.84936 0.78493 0.74500 0.82602 0.89020 0.74727 0.73903 0.81244 0.87518 0.86903 0.86763 0.90751 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 308. 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 O -0.55 -26.87 15.72 13.47 0.21 -26.65 16 2 C 0.61 22.82 7.81 86.69 0.68 23.50 16 3 N -0.70 -13.87 5.55 -466.30 -2.59 -16.46 16 4 C 0.09 1.37 4.91 86.38 0.42 1.79 16 5 C 0.07 0.41 5.02 86.38 0.43 0.84 16 6 N -0.56 -6.63 2.85 -801.20 -2.28 -8.92 16 7 C 0.56 9.47 7.26 86.79 0.63 10.10 16 8 O -0.54 -13.36 12.45 -3.87 -0.05 -13.41 16 9 C -0.07 -0.91 5.59 -20.09 -0.11 -1.02 16 10 C -0.10 -0.46 7.49 22.59 0.17 -0.29 16 11 C -0.02 0.02 10.02 22.20 0.22 0.24 16 12 C -0.08 -0.47 6.31 -19.60 -0.12 -0.59 16 13 C 0.27 5.50 10.26 22.74 0.23 5.74 16 14 C -0.08 -1.51 9.64 22.70 0.22 -1.29 16 15 O -0.99 -54.29 18.54 -128.57 -2.38 -56.67 16 16 O -0.40 -10.51 15.05 -128.57 -1.93 -12.44 16 17 C 0.08 0.31 7.74 71.20 0.55 0.86 16 18 C 0.07 0.91 6.61 44.99 0.30 1.20 16 19 C -0.19 -3.09 9.63 30.62 0.29 -2.79 16 20 C -0.19 -3.20 9.87 30.62 0.30 -2.90 16 21 C -0.08 -3.46 6.69 41.98 0.28 -3.18 16 22 N -0.46 -15.10 10.83 -77.91 -0.84 -15.94 16 23 S 0.51 17.28 24.20 -56.49 -1.37 15.91 16 24 N -0.65 -33.11 12.18 -177.25 -2.16 -35.27 16 25 C 0.35 19.94 8.19 85.12 0.70 20.64 16 26 O -0.74 -51.62 17.64 -73.74 -1.30 -52.92 16 27 H 0.42 5.45 7.96 -92.71 -0.74 4.71 16 28 H 0.07 1.35 8.14 -2.38 -0.02 1.33 16 29 H 0.07 1.16 7.15 -2.39 -0.02 1.14 16 30 H 0.14 0.15 3.90 -3.18 -0.01 0.14 16 31 H 0.13 0.14 8.13 -2.39 -0.02 0.12 16 32 H 0.20 0.83 2.68 -2.91 -0.01 0.82 16 33 H 0.24 -2.45 8.06 -2.91 -0.02 -2.47 16 34 H 0.16 3.80 7.93 -2.91 -0.02 3.78 16 35 H 0.28 14.93 9.30 -74.05 -0.69 14.25 16 36 H 0.24 -1.21 8.14 -2.39 -0.02 -1.23 16 37 H 0.25 -1.64 8.14 -2.39 -0.02 -1.66 16 38 H 0.17 1.06 8.14 -2.39 -0.02 1.04 16 39 H 0.11 2.36 5.26 -3.65 -0.02 2.34 16 40 H 0.11 1.36 8.14 -2.39 -0.02 1.34 16 41 H 0.11 1.56 8.14 -2.39 -0.02 1.54 16 42 H 0.07 1.63 7.56 -2.39 -0.02 1.62 16 Total: -1.00 -129.95 374.84 -11.18 -141.14 By element: Atomic # 1 Polarization: 30.49 SS G_CDS: -1.68 Total: 28.80 kcal Atomic # 6 Polarization: 47.64 SS G_CDS: 5.20 Total: 52.83 kcal Atomic # 7 Polarization: -68.71 SS G_CDS: -7.87 Total: -76.59 kcal Atomic # 8 Polarization: -156.64 SS G_CDS: -5.46 Total: -162.10 kcal Atomic # 16 Polarization: 17.28 SS G_CDS: -1.37 Total: 15.91 kcal Total: -129.95 -11.18 -141.14 kcal The number of atoms in the molecule is 42 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. REAL300032117228.mol2 43 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 234.884 kcal (2) G-P(sol) polarization free energy of solvation -129.953 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 104.932 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.183 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -141.136 kcal (6) G-S(sol) free energy of system = (1) + (5) 93.749 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 27.17 seconds