Wall clock time and date at job start Tue Jan 14 2020 11:28:31 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 1.21915 * 1 3 3 O 1.21926 * 120.00289 * 2 1 4 4 C 1.50702 * 120.00312 * 180.02562 * 2 1 3 5 5 H 1.08994 * 109.46995 * 20.00017 * 4 2 1 6 6 C 1.53001 * 109.47218 * 259.99966 * 4 2 1 7 7 C 1.53001 * 109.47149 * 179.97438 * 6 4 2 8 8 C 1.52994 * 109.47019 * 60.00196 * 7 6 4 9 9 C 1.53003 * 109.47312 * 299.99701 * 8 7 6 10 10 H 1.09003 * 109.46896 * 300.00349 * 9 8 7 11 11 N 1.46493 * 109.47126 * 180.02562 * 9 8 7 12 12 C 1.34776 * 120.00060 * 84.72959 * 11 9 8 13 13 O 1.21582 * 119.99849 * 0.27074 * 12 11 9 14 14 N 1.34777 * 120.00205 * 180.27489 * 12 11 9 15 15 C 1.39181 * 120.00150 * 175.45577 * 14 12 11 16 16 C 1.35167 * 120.01038 * 34.99791 * 15 14 12 17 17 C 1.40127 * 122.27815 * 179.71415 * 16 15 14 18 18 C 1.34671 * 122.50890 * 0.57389 * 17 16 15 19 19 C 1.47647 * 120.34952 * 359.72708 * 18 17 16 20 20 C 1.48118 * 117.50263 * 359.97438 * 19 18 17 21 21 N 1.32245 * 116.67587 * 179.97438 * 20 19 18 22 Xx 1.67120 * 100.50087 * 359.97438 * 21 20 19 23 22 N 1.32730 * 125.96779 * 179.97438 * 19 18 17 24 23 C 1.53001 * 109.46834 * 60.00185 * 9 8 7 25 24 H 1.09003 * 109.46894 * 299.99970 * 6 4 2 26 25 H 1.09003 * 109.47032 * 59.99882 * 6 4 2 27 26 H 1.09006 * 109.47190 * 180.02562 * 7 6 4 28 27 H 1.09003 * 109.47245 * 299.99812 * 7 6 4 29 28 H 1.09004 * 109.46832 * 180.02562 * 8 7 6 30 29 H 1.08994 * 109.47309 * 60.00004 * 8 7 6 31 30 H 0.96999 * 120.00365 * 264.99733 * 11 9 8 32 31 H 0.97000 * 119.99770 * 355.45072 * 14 12 11 33 32 H 1.07998 * 118.85986 * 359.97438 * 16 15 14 34 33 H 1.08001 * 118.74472 * 180.30104 * 17 16 15 35 34 H 1.07998 * 119.82992 * 179.75176 * 18 17 16 36 35 H 1.08994 * 109.47076 * 60.00132 * 24 9 8 37 36 H 1.08994 * 109.46856 * 180.02562 * 24 9 8 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 1.2191 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 1 1.3181 -2.1024 -0.3524 6 6 2.4447 -1.6221 1.4199 7 6 3.2092 -2.9474 1.4194 8 6 4.4211 -2.8367 0.4921 9 6 3.9492 -2.5197 -0.9284 10 1 3.2942 -3.3169 -1.2800 11 7 5.1096 -2.4143 -1.8163 12 6 5.6360 -3.5237 -2.3719 13 8 5.1448 -4.6114 -2.1400 14 7 6.7070 -3.4273 -3.1844 15 6 7.3086 -4.5793 -3.6824 16 6 6.5537 -5.6579 -3.9887 17 6 7.1087 -6.8394 -4.4983 18 6 8.4309 -6.9866 -4.7073 19 6 9.3616 -5.8808 -4.4053 20 6 8.7828 -4.6259 -3.8724 21 7 9.6310 -3.6466 -3.6072 22 7 10.6788 -5.9043 -4.5673 23 6 3.1847 -1.1944 -0.9279 24 1 3.0993 -0.8247 1.7717 25 1 1.5812 -1.7014 2.0804 26 1 3.5451 -3.1736 2.4314 27 1 2.5542 -3.7446 1.0677 28 1 4.9655 -3.7811 0.4914 29 1 5.0760 -2.0396 0.8438 30 1 5.5015 -1.5465 -2.0014 31 1 7.0585 -2.5550 -3.4221 32 1 5.4854 -5.6058 -3.8395 33 1 6.4514 -7.6650 -4.7281 34 1 8.8126 -7.9182 -5.0982 35 1 3.8396 -0.3973 -0.5762 36 1 2.8481 -0.9688 -1.9397 RHF calculation, no. of doubly occupied orbitals= 55 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) 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 REAL300013458641.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 11:28:31 Heat of formation + Delta-G solvation = -2.259151 kcal Electronic energy + Delta-G solvation = -23905.849371 eV Core-core repulsion = 20120.471612 eV Total energy + Delta-G solvation = -3785.377759 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 287.128 amu Computer time = 2.95 seconds Orbital eigenvalues (eV) -41.97035 -40.53407 -39.62055 -38.36979 -36.23450 -35.44918 -34.98233 -34.88484 -32.91798 -31.74853 -30.61340 -29.16567 -26.55285 -24.65658 -24.00173 -22.75398 -22.06181 -21.39682 -21.04222 -19.97127 -19.37590 -18.28776 -17.10953 -16.97493 -16.55996 -16.36679 -16.21857 -15.95414 -15.65723 -15.38879 -15.19043 -14.93193 -14.86886 -14.72295 -14.19393 -14.03375 -13.46341 -13.30825 -13.20859 -12.96927 -12.48463 -12.30723 -12.11381 -11.85648 -11.66985 -11.65263 -11.41789 -11.26882 -11.02247 -10.37221 -10.27500 -10.20942 -9.40731 -9.21005 -8.92700 -2.79815 -1.30074 0.54846 0.93785 1.25946 1.87034 2.43442 2.61243 2.94726 3.08549 3.36510 3.57599 3.64335 3.81877 3.97371 4.11190 4.19334 4.25348 4.26787 4.42378 4.47929 4.55987 4.57815 4.61240 4.74832 4.80622 4.98151 5.05334 5.08198 5.13535 5.19568 5.23156 5.24879 5.30821 5.34742 5.39753 5.44257 5.51575 5.70479 5.82979 6.72231 7.25845 8.02712 8.34964 Molecular weight = 287.13amu Principal moments of inertia in cm(-1) A = 0.033646 B = 0.003418 C = 0.003355 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 831.982939 B = 8188.966238 C = 8343.775284 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.749 6.749 2 C 0.473 3.527 3 O -0.732 6.732 4 C -0.135 4.135 5 H 0.068 0.932 6 C -0.098 4.098 7 C -0.101 4.101 8 C -0.120 4.120 9 C 0.177 3.823 10 H 0.088 0.912 11 N -0.721 5.721 12 C 0.709 3.291 13 O -0.584 6.584 14 N -0.662 5.662 15 C 0.201 3.799 16 C -0.112 4.112 17 C 0.001 3.999 18 C -0.102 4.102 19 C 0.192 3.808 20 C 0.159 3.841 21 N -0.445 5.445 22 N -0.331 5.331 23 C -0.090 4.090 24 H 0.051 0.949 25 H 0.048 0.952 26 H 0.087 0.913 27 H 0.072 0.928 28 H 0.076 0.924 29 H 0.065 0.935 30 H 0.410 0.590 31 H 0.420 0.580 32 H 0.164 0.836 33 H 0.202 0.798 34 H 0.203 0.797 35 H 0.063 0.937 36 H 0.052 0.948 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.911 -21.228 -10.041 27.817 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 -0.669 6.669 2 C 0.313 3.687 3 O -0.651 6.651 4 C -0.156 4.156 5 H 0.087 0.913 6 C -0.136 4.136 7 C -0.139 4.139 8 C -0.158 4.158 9 C 0.072 3.928 10 H 0.106 0.894 11 N -0.374 5.374 12 C 0.410 3.590 13 O -0.462 6.462 14 N -0.308 5.308 15 C 0.097 3.903 16 C -0.139 4.139 17 C -0.022 4.022 18 C -0.128 4.128 19 C -0.037 4.037 20 C -0.076 4.076 21 N -0.201 5.201 22 N -0.087 5.087 23 C -0.128 4.128 24 H 0.070 0.930 25 H 0.067 0.933 26 H 0.105 0.895 27 H 0.090 0.910 28 H 0.094 0.906 29 H 0.084 0.916 30 H 0.246 0.754 31 H 0.258 0.742 32 H 0.181 0.819 33 H 0.219 0.781 34 H 0.220 0.780 35 H 0.082 0.918 36 H 0.071 0.929 Dipole moment (debyes) X Y Z Total from point charges 16.785 -20.608 -9.633 28.271 hybrid contribution -0.360 1.293 -0.035 1.342 sum 16.425 -19.316 -9.668 27.136 Atomic orbital electron populations 1.90571 1.20802 1.91771 1.63725 1.19298 0.85854 0.88889 0.74664 1.90550 1.74236 1.37311 1.62958 1.21854 0.97399 0.98447 0.97950 0.91310 1.21322 0.99385 0.98670 0.94185 1.21439 0.96313 0.95551 1.00595 1.21863 0.98064 1.02223 0.93685 1.20779 0.85293 0.97162 0.89552 0.89416 1.45147 1.33631 1.08645 1.50004 1.15785 0.80091 0.84905 0.78206 1.90903 1.62907 1.26332 1.66080 1.42295 1.30525 1.08772 1.49231 1.17585 0.82473 0.89806 1.00464 1.21250 1.02310 0.92812 0.97494 1.21389 0.94776 0.97078 0.88945 1.22353 0.90765 0.90998 1.08647 1.27431 0.94843 0.90161 0.91275 1.25178 0.92275 0.89126 1.01041 1.87867 1.25377 1.12958 0.93888 1.87983 1.10451 1.03203 1.07086 1.21386 0.95935 0.96803 0.98701 0.93049 0.93349 0.89462 0.90962 0.90551 0.91586 0.75407 0.74243 0.81891 0.78102 0.78022 0.91792 0.92927 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 72. 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 -0.75 -55.27 18.00 19.07 0.34 -54.93 16 2 C 0.47 31.03 6.99 71.24 0.50 31.53 16 3 O -0.73 -51.99 17.29 19.04 0.33 -51.66 16 4 C -0.14 -6.41 2.58 -11.54 -0.03 -6.44 16 5 H 0.07 3.17 8.14 -2.39 -0.02 3.15 16 6 C -0.10 -3.89 5.19 30.59 0.16 -3.74 16 7 C -0.10 -2.88 5.92 30.59 0.18 -2.70 16 8 C -0.12 -3.20 5.49 30.59 0.17 -3.04 16 9 C 0.18 5.09 2.45 44.99 0.11 5.20 16 10 H 0.09 2.64 7.58 -2.39 -0.02 2.62 16 11 N -0.72 -16.53 5.08 -457.82 -2.33 -18.85 16 12 C 0.71 15.93 8.34 179.05 1.49 17.42 16 13 O -0.58 -15.36 13.40 -3.97 -0.05 -15.42 16 14 N -0.66 -12.02 5.34 -312.14 -1.67 -13.68 16 15 C 0.20 3.46 6.51 40.07 0.26 3.72 16 16 C -0.11 -1.33 8.55 22.02 0.19 -1.14 16 17 C 0.00 0.01 9.83 21.91 0.22 0.22 16 18 C -0.10 -0.61 10.27 23.94 0.25 -0.36 16 19 C 0.19 3.31 7.36 44.12 0.32 3.63 16 20 C 0.16 3.33 7.34 44.51 0.33 3.65 16 21 N -0.44 -12.20 19.00 -42.73 -0.81 -13.01 16 22 N -0.33 -7.59 19.05 -43.27 -0.82 -8.42 16 23 C -0.09 -3.45 4.39 30.60 0.13 -3.31 16 24 H 0.05 2.13 8.14 -2.39 -0.02 2.11 16 25 H 0.05 2.00 8.14 -2.39 -0.02 1.98 16 26 H 0.09 2.08 8.14 -2.38 -0.02 2.06 16 27 H 0.07 1.96 8.14 -2.39 -0.02 1.94 16 28 H 0.08 1.91 8.14 -2.38 -0.02 1.89 16 29 H 0.07 1.75 8.14 -2.39 -0.02 1.73 16 30 H 0.41 7.87 8.62 -92.71 -0.80 7.07 16 31 H 0.42 6.49 8.84 -92.71 -0.82 5.67 16 32 H 0.16 2.28 6.03 -2.91 -0.02 2.26 16 33 H 0.20 -0.95 8.06 -2.91 -0.02 -0.98 16 34 H 0.20 -0.23 8.06 -2.91 -0.02 -0.25 16 35 H 0.06 2.58 7.87 -2.39 -0.02 2.56 16 36 H 0.05 2.07 8.14 -2.39 -0.02 2.05 16 Total: -1.00 -92.85 308.57 -2.61 -95.46 By element: Atomic # 1 Polarization: 37.74 SS G_CDS: -1.88 Total: 35.86 kcal Atomic # 6 Polarization: 40.37 SS G_CDS: 4.28 Total: 44.65 kcal Atomic # 7 Polarization: -48.34 SS G_CDS: -5.63 Total: -53.97 kcal Atomic # 8 Polarization: -122.62 SS G_CDS: 0.62 Total: -122.00 kcal Total: -92.85 -2.61 -95.46 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. REAL300013458641.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 93.197 kcal (2) G-P(sol) polarization free energy of solvation -92.846 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 0.351 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.610 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -95.456 kcal (6) G-S(sol) free energy of system = (1) + (5) -2.259 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.95 seconds