Wall clock time and date at job start Wed Jan 15 2020 15:22:24 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 C 1.52999 * 1 3 3 H 1.08997 * 109.46828 * 2 1 4 4 C 1.53006 * 109.46811 * 240.00037 * 2 1 3 5 5 N 1.46500 * 109.46998 * 184.99974 * 4 2 1 6 6 C 1.34769 * 120.00237 * 180.02562 * 5 4 2 7 7 O 1.21282 * 119.99854 * 359.97438 * 6 5 4 8 8 C 1.50702 * 120.00461 * 180.02562 * 6 5 4 9 9 C 1.52996 * 109.47592 * 179.97438 * 8 6 5 10 10 O 1.42660 * 109.50259 * 294.22709 * 9 8 6 11 Xx 1.42025 * 108.83051 * 239.99727 * 10 9 8 12 11 O 1.41999 * 126.48879 * 180.02562 * 11 10 9 13 12 C 1.57025 * 107.02921 * 0.03574 * 11 10 9 14 13 C 1.39093 * 132.97045 * 179.97438 * 13 11 10 15 14 C 1.38063 * 119.71432 * 180.02562 * 14 13 11 16 15 C 1.38398 * 120.05260 * 359.97438 * 15 14 13 17 16 C 1.38367 * 120.38237 * 359.97438 * 16 15 14 18 17 C 1.37975 * 120.07674 * 0.03602 * 17 16 15 19 18 N 1.46493 * 109.47168 * 120.00117 * 2 1 3 20 19 C 1.34775 * 120.00149 * 275.00045 * 19 2 1 21 20 O 1.21592 * 119.99680 * 359.97438 * 20 19 2 22 21 C 1.47511 * 120.00308 * 180.02562 * 20 19 2 23 22 N 1.31172 * 122.57678 * 0.02562 * 22 20 19 24 23 S 1.56195 * 108.93508 * 180.02562 * 23 22 20 25 24 N 1.69337 * 97.40063 * 359.97438 * 24 23 22 26 25 C 1.30927 * 106.29988 * 359.73102 * 25 24 23 27 26 O 1.35784 * 123.74297 * 180.21627 * 26 25 24 28 27 H 1.09002 * 109.46911 * 299.99883 * 1 2 3 29 28 H 1.09009 * 109.47170 * 60.00031 * 1 2 3 30 29 H 1.09001 * 109.47273 * 179.97438 * 1 2 3 31 30 H 1.08993 * 109.46955 * 305.00200 * 4 2 1 32 31 H 1.09000 * 109.47050 * 65.00029 * 4 2 1 33 32 H 0.97010 * 119.99909 * 359.97438 * 5 4 2 34 33 H 1.08996 * 109.47077 * 300.00146 * 8 6 5 35 34 H 1.09004 * 109.46818 * 59.99313 * 8 6 5 36 35 H 1.08998 * 109.49523 * 54.29692 * 9 8 6 37 36 H 0.96702 * 114.00380 * 0.02562 * 12 11 10 38 37 H 1.08004 * 120.14388 * 0.04119 * 14 13 11 39 38 H 1.07989 * 119.97740 * 179.97438 * 15 14 13 40 39 H 1.07997 * 119.80980 * 180.02562 * 16 15 14 41 40 H 1.08003 * 119.96394 * 180.02562 * 17 16 15 42 41 H 0.97003 * 120.00120 * 95.00139 * 19 2 1 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 1 1.8933 1.0277 0.0000 4 6 2.0399 -0.7213 -1.2493 5 7 3.5000 -0.8264 -1.1907 6 6 4.1730 -1.4283 -2.1912 7 8 3.5699 -1.8833 -3.1400 8 6 5.6749 -1.5370 -2.1307 9 6 6.1849 -2.2581 -3.3800 10 8 5.7241 -3.6082 -3.3720 11 8 6.8189 -5.8959 -3.3703 12 6 8.1298 -3.5689 -3.3857 13 6 9.4917 -3.8518 -3.3920 14 6 10.4055 -2.8169 -3.4002 15 6 9.9664 -1.5045 -3.4027 16 6 8.6123 -1.2196 -3.3976 17 6 7.6899 -2.2456 -3.3891 18 7 2.0183 -0.6906 1.1961 19 6 2.1470 -0.0183 2.3571 20 8 1.8583 1.1616 2.4116 21 6 2.6393 -0.7135 3.5614 22 7 2.9665 -1.9838 3.5594 23 16 3.4419 -2.3869 4.9916 24 7 3.2415 -0.8725 5.7223 25 6 2.7985 -0.0694 4.7879 26 8 2.5198 1.2437 4.9919 27 1 -0.3633 0.5138 0.8900 28 1 -0.3634 0.5139 -0.8901 29 1 -0.3634 -1.0277 -0.0005 30 1 1.6053 -1.7197 -1.2952 31 1 1.7515 -0.1583 -2.1370 32 1 3.9824 -0.4622 -0.4320 33 1 6.1098 -0.5387 -2.0840 34 1 5.9628 -2.1005 -1.2432 35 1 5.8119 -1.7516 -4.2701 36 1 5.9276 -6.2709 -3.3643 37 1 9.8328 -4.8765 -3.3907 38 1 11.4638 -3.0317 -3.4047 39 1 10.6846 -0.6980 -3.4096 40 1 8.2771 -0.1929 -3.4000 41 1 2.2490 -1.6318 1.1525 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300033129728.mol2 42 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 15:22:24 Heat of formation + Delta-G solvation = 7.349240 kcal Electronic energy + Delta-G solvation = -31346.310441 eV Core-core repulsion = 26587.491557 eV Total energy + Delta-G solvation = -4758.818884 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 364.107 amu Computer time = 14.24 seconds Orbital eigenvalues (eV) -41.50531 -41.18531 -40.55948 -39.56665 -37.53370 -36.69059 -35.09102 -34.54676 -32.80694 -32.65229 -32.53103 -31.86855 -31.78290 -30.93941 -27.51323 -27.25076 -25.26676 -23.60546 -23.28714 -22.16764 -21.77515 -21.19834 -20.86835 -19.58536 -18.75571 -18.27303 -17.60881 -17.32477 -17.13044 -17.02914 -16.61418 -16.39835 -15.97263 -15.67723 -15.41286 -15.39142 -15.22690 -15.16958 -14.87381 -14.60847 -14.38958 -14.06676 -13.91579 -13.76090 -13.66026 -13.51773 -13.45499 -12.97367 -12.83048 -12.59158 -12.44261 -12.36909 -12.09334 -11.33896 -11.15674 -11.05771 -11.00765 -10.99757 -10.66532 -10.58594 -10.32203 -10.22723 -10.17320 -9.86967 -9.81399 -8.57735 -6.83329 -2.84780 -0.56341 -0.43116 -0.30274 0.75800 1.30482 1.56384 1.60074 1.98181 2.09784 2.21321 2.49708 2.82135 2.90225 3.39079 3.51557 3.65116 3.74347 3.83194 3.85835 3.91281 4.02588 4.07317 4.09707 4.22717 4.26092 4.35107 4.52945 4.53746 4.64710 4.65760 4.69608 4.74203 4.75996 4.91776 4.95042 5.01803 5.18352 5.29945 5.35471 5.42703 5.44576 6.17827 6.42466 6.48198 6.52115 7.09728 7.17487 7.21155 Molecular weight = 364.11amu Principal moments of inertia in cm(-1) A = 0.009519 B = 0.002473 C = 0.002234 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2940.764063 B =11319.141153 C =12532.522873 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.158 4.158 2 C 0.136 3.864 3 H 0.089 0.911 4 C 0.123 3.877 5 N -0.724 5.724 6 C 0.515 3.485 7 O -0.575 6.575 8 C -0.156 4.156 9 C 0.117 3.883 10 O -0.458 6.458 11 O -0.775 6.775 12 C 0.260 3.740 13 C -0.120 4.120 14 C -0.046 4.046 15 C -0.071 4.071 16 C -0.064 4.064 17 C -0.079 4.079 18 N -0.703 5.703 19 C 0.609 3.391 20 O -0.546 6.546 21 C -0.081 4.081 22 N -0.475 5.475 23 S 0.507 5.493 24 N -0.641 5.641 25 C 0.357 3.643 26 O -0.728 6.728 27 H 0.041 0.959 28 H 0.096 0.904 29 H 0.068 0.932 30 H 0.070 0.930 31 H 0.098 0.902 32 H 0.409 0.591 33 H 0.148 0.852 34 H 0.100 0.900 35 H 0.110 0.890 36 H 0.326 0.674 37 H 0.178 0.822 38 H 0.216 0.784 39 H 0.211 0.789 40 H 0.206 0.794 41 H 0.411 0.589 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 21.109 -1.708 -22.553 30.937 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 -0.216 4.216 2 C 0.031 3.969 3 H 0.107 0.893 4 C -0.001 4.001 5 N -0.377 5.377 6 C 0.302 3.698 7 O -0.454 6.454 8 C -0.196 4.196 9 C 0.053 3.947 10 O -0.404 6.404 11 O -0.604 6.604 12 C 0.252 3.748 13 C -0.138 4.138 14 C -0.063 4.063 15 C -0.088 4.088 16 C -0.081 4.081 17 C -0.080 4.080 18 N -0.357 5.357 19 C 0.391 3.609 20 O -0.422 6.422 21 C -0.270 4.270 22 N -0.324 5.324 23 S 0.546 5.454 24 N -0.515 5.515 25 C 0.140 3.860 26 O -0.641 6.641 27 H 0.060 0.940 28 H 0.115 0.885 29 H 0.087 0.913 30 H 0.088 0.912 31 H 0.116 0.884 32 H 0.245 0.755 33 H 0.166 0.834 34 H 0.118 0.882 35 H 0.126 0.874 36 H 0.158 0.842 37 H 0.195 0.805 38 H 0.232 0.768 39 H 0.228 0.772 40 H 0.223 0.777 41 H 0.248 0.752 Dipole moment (debyes) X Y Z Total from point charges 21.567 -2.246 -22.340 31.133 hybrid contribution -2.254 -0.283 0.130 2.276 sum 19.313 -2.529 -22.211 29.542 Atomic orbital electron populations 1.22094 0.93238 1.03205 1.03106 1.21312 0.95813 0.97356 0.82370 0.89291 1.21608 0.80186 1.01303 0.96990 1.45997 1.07799 1.59923 1.23960 1.20926 0.91009 0.76258 0.81570 1.90718 1.71262 1.48303 1.35115 1.22356 0.91247 1.05146 1.00806 1.20398 0.87492 0.89403 0.97358 1.95145 1.37059 1.15931 1.92276 1.93387 1.25658 1.41405 1.99957 1.30180 0.69737 0.62095 1.12826 1.22299 0.85029 1.05764 1.00659 1.22049 0.99982 0.88356 0.95943 1.22329 0.95374 0.98688 0.92365 1.21728 0.91101 0.98549 0.96683 1.22427 0.96152 0.86692 1.02687 1.45804 1.67389 1.14396 1.08134 1.16852 0.77081 0.85172 0.81845 1.90783 1.50468 1.16535 1.84392 1.22628 1.15169 0.90084 0.99162 1.71994 1.15125 1.16333 1.28948 1.81048 1.54310 1.18219 0.91790 1.77098 1.40889 1.04059 1.29411 1.21153 0.85806 0.92330 0.86682 1.93849 1.71045 1.09363 1.89809 0.93967 0.88495 0.91264 0.91210 0.88418 0.75486 0.83437 0.88214 0.87360 0.84156 0.80475 0.76766 0.77244 0.77678 0.75249 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 166. 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 -3.99 9.48 71.98 0.68 -3.30 16 2 C 0.14 3.68 2.73 44.99 0.12 3.81 16 3 H 0.09 2.60 7.58 -2.39 -0.02 2.59 16 4 C 0.12 2.89 5.23 86.38 0.45 3.34 16 5 N -0.72 -16.94 5.39 -463.06 -2.49 -19.44 16 6 C 0.51 13.62 7.71 87.66 0.68 14.29 16 7 O -0.57 -20.39 15.44 10.00 0.15 -20.23 16 8 C -0.16 -2.90 5.39 29.85 0.16 -2.74 16 9 C 0.12 2.62 3.12 29.79 0.09 2.71 16 10 O -0.46 -17.24 13.97 -122.15 -1.71 -18.95 16 11 O -0.78 -34.29 18.54 -128.57 -2.38 -36.68 16 12 C 0.26 4.60 10.27 22.77 0.23 4.84 16 13 C -0.12 -0.78 10.09 22.43 0.23 -0.55 16 14 C -0.05 0.21 10.04 22.27 0.22 0.43 16 15 C -0.07 0.48 10.04 22.34 0.22 0.70 16 16 C -0.06 0.07 10.04 22.24 0.22 0.29 16 17 C -0.08 -0.92 5.57 -19.69 -0.11 -1.03 16 18 N -0.70 -23.89 4.51 -445.73 -2.01 -25.91 16 19 C 0.61 28.77 7.77 86.69 0.67 29.44 16 20 O -0.55 -30.30 15.38 13.48 0.21 -30.10 16 21 C -0.08 -4.23 6.69 41.98 0.28 -3.95 16 22 N -0.47 -20.85 10.83 -77.91 -0.84 -21.70 16 23 S 0.51 21.34 24.20 -56.49 -1.37 19.97 16 24 N -0.64 -36.59 12.18 -177.22 -2.16 -38.75 16 25 C 0.36 22.49 8.19 85.12 0.70 23.19 16 26 O -0.73 -54.57 17.64 -73.64 -1.30 -55.87 16 27 H 0.04 1.33 8.14 -2.39 -0.02 1.31 16 28 H 0.10 1.86 8.14 -2.38 -0.02 1.84 16 29 H 0.07 1.61 8.14 -2.39 -0.02 1.59 16 30 H 0.07 1.74 8.14 -2.39 -0.02 1.73 16 31 H 0.10 2.05 8.14 -2.39 -0.02 2.04 16 32 H 0.41 8.90 8.14 -92.70 -0.75 8.14 16 33 H 0.15 1.17 8.14 -2.39 -0.02 1.15 16 34 H 0.10 1.96 8.14 -2.39 -0.02 1.94 16 35 H 0.11 2.40 7.93 -2.39 -0.02 2.38 16 36 H 0.33 13.91 9.30 -74.06 -0.69 13.22 16 37 H 0.18 1.06 8.06 -2.91 -0.02 1.04 16 38 H 0.22 -2.74 8.06 -2.92 -0.02 -2.77 16 39 H 0.21 -3.17 8.06 -2.91 -0.02 -3.19 16 40 H 0.21 -1.60 8.06 -2.91 -0.02 -1.62 16 41 H 0.41 13.04 8.09 -92.71 -0.75 12.29 16 Total: -1.00 -121.00 380.71 -11.50 -132.50 By element: Atomic # 1 Polarization: 46.13 SS G_CDS: -2.46 Total: 43.67 kcal Atomic # 6 Polarization: 66.61 SS G_CDS: 4.86 Total: 71.47 kcal Atomic # 7 Polarization: -98.28 SS G_CDS: -7.51 Total: -105.79 kcal Atomic # 8 Polarization: -156.79 SS G_CDS: -5.03 Total: -161.82 kcal Atomic # 16 Polarization: 21.34 SS G_CDS: -1.37 Total: 19.97 kcal Total: -121.00 -11.50 -132.50 kcal The number of atoms in the molecule is 41 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. REAL300033129728.mol2 42 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 139.848 kcal (2) G-P(sol) polarization free energy of solvation -120.997 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 18.851 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.501 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -132.498 kcal (6) G-S(sol) free energy of system = (1) + (5) 7.349 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.24 seconds