Wall clock time and date at job start Mon Jan 13 2020 21:51:46 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 1.21912 * 1 3 3 O 1.21921 * 120.00133 * 2 1 4 4 C 1.50702 * 120.00391 * 180.02562 * 2 1 3 5 5 O 1.42902 * 109.46803 * 359.97438 * 4 2 1 6 6 C 1.35708 * 117.00081 * 180.02562 * 5 4 2 7 7 C 1.39003 * 119.91410 * 180.02562 * 6 5 4 8 8 C 1.37690 * 120.09388 * 180.02562 * 7 6 5 9 9 C 1.39757 * 119.90949 * 359.97438 * 8 7 6 10 10 C 1.47561 * 120.08855 * 179.97438 * 9 8 7 11 11 O 1.21593 * 120.00140 * 359.97438 * 10 9 8 12 12 N 1.34777 * 119.99795 * 180.02562 * 10 9 8 13 13 C 1.39586 * 120.00143 * 184.54933 * 12 10 9 14 14 C 1.37873 * 119.65484 * 144.78025 * 13 12 10 15 15 C 1.40275 * 119.56367 * 180.02562 * 14 13 12 16 16 C 1.40770 * 120.96097 * 180.02562 * 15 14 13 17 17 C 1.35728 * 119.99511 * 179.97438 * 16 15 14 18 18 C 1.40473 * 120.84130 * 359.97438 * 17 16 15 19 Xx 1.56993 * 119.71624 * 180.02562 * 18 17 16 20 19 O 1.42003 * 120.00450 * 0.02562 * 19 18 17 21 20 O 1.42003 * 119.99886 * 180.02562 * 19 18 17 22 21 C 1.38438 * 120.55946 * 359.78538 * 18 17 16 23 22 C 1.40165 * 119.50772 * 0.46818 * 22 18 17 24 23 C 1.40763 * 120.99821 * 179.78770 * 23 22 18 25 24 C 1.35851 * 119.91273 * 179.68848 * 24 23 22 26 25 C 1.39752 * 119.81786 * 0.25137 * 9 8 7 27 26 C 1.37698 * 119.90956 * 359.49326 * 26 9 8 28 27 H 1.09005 * 109.47034 * 239.99806 * 4 2 1 29 28 H 1.08999 * 109.47597 * 119.99408 * 4 2 1 30 29 H 1.08004 * 119.94889 * 359.97438 * 7 6 5 31 30 H 1.07994 * 120.04577 * 179.97438 * 8 7 6 32 31 H 0.97001 * 120.00076 * 4.54351 * 12 10 9 33 32 H 1.07999 * 120.21679 * 359.97438 * 14 13 12 34 33 H 1.08001 * 120.00573 * 359.94868 * 16 15 14 35 34 H 1.08000 * 119.57568 * 179.97438 * 17 16 15 36 35 H 0.96700 * 113.99913 * 180.02562 * 20 19 18 37 36 H 0.96700 * 114.00159 * 179.97438 * 21 19 18 38 37 H 1.08008 * 120.24453 * 179.97438 * 22 18 17 39 38 H 1.08005 * 120.04334 * 359.72560 * 24 23 22 40 39 H 1.07999 * 119.56418 * 180.02562 * 25 24 23 41 40 H 1.08003 * 120.04386 * 179.75498 * 26 9 8 42 41 H 1.08005 * 119.95228 * 180.23213 * 27 26 9 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 8 1.0441 -2.3912 -0.0005 6 6 1.5628 -3.6453 -0.0004 7 6 0.7144 -4.7464 -0.0008 8 6 1.2367 -6.0204 -0.0002 9 6 2.6219 -6.2056 0.0002 10 6 3.1859 -7.5692 0.0015 11 8 2.4452 -8.5335 0.0025 12 7 4.5221 -7.7458 0.0024 13 6 5.0562 -9.0319 -0.0923 14 6 6.2291 -9.2339 -0.7883 15 6 6.7639 -10.5272 -0.8827 16 6 7.9599 -10.7668 -1.5854 17 6 8.4601 -12.0261 -1.6640 18 6 7.7993 -13.1031 -1.0503 19 8 9.6101 -14.7635 -1.8718 20 8 7.7384 -15.6420 -0.5398 21 6 6.6239 -12.8996 -0.3478 22 6 6.0875 -11.6077 -0.2591 23 6 4.8919 -11.3658 0.4434 24 6 4.3950 -10.1038 0.5207 25 6 3.4714 -5.0960 0.0055 26 6 2.9411 -3.8252 -0.0005 27 1 2.5994 -1.3631 0.8894 28 1 2.5993 -1.3625 -0.8906 29 1 -0.3560 -4.6023 -0.0008 30 1 0.5768 -6.8753 -0.0002 31 1 5.1126 -6.9791 0.0689 32 1 6.7324 -8.4019 -1.2583 33 1 8.4792 -9.9488 -2.0624 34 1 9.3780 -12.2023 -2.2052 35 1 9.9019 -15.6854 -1.8829 36 1 8.1841 -16.4916 -0.6604 37 1 6.1198 -13.7314 0.1218 38 1 4.3706 -12.1824 0.9209 39 1 3.4775 -9.9246 1.0615 40 1 4.5425 -5.2349 0.0098 41 1 3.5970 -2.9672 -0.0003 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) 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 REAL300009850697.mol2 42 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 21:51:46 Heat of formation + Delta-G solvation = -50.483891 kcal Electronic energy + Delta-G solvation = -30062.091014 eV Core-core repulsion = 25299.368167 eV Total energy + Delta-G solvation = -4762.722847 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 353.117 amu Computer time = 1.56 seconds Orbital eigenvalues (eV) -42.25285 -41.47045 -40.81256 -39.58534 -38.28519 -37.65882 -35.67329 -35.08057 -34.01570 -33.15642 -32.58474 -32.34954 -31.71772 -31.13012 -29.82572 -28.87626 -25.16603 -24.87981 -24.01610 -23.46567 -23.26309 -21.71956 -20.51238 -19.68151 -19.13481 -18.90554 -18.00988 -17.50533 -17.28094 -17.25911 -16.66613 -16.36134 -16.12473 -15.97859 -15.81048 -15.72805 -15.56547 -15.36042 -15.19091 -15.14935 -15.08260 -14.73049 -14.53030 -14.42265 -13.98494 -13.87106 -13.51814 -13.40934 -13.40451 -13.09493 -12.33409 -12.02997 -11.93672 -11.70114 -11.35298 -11.23289 -11.19656 -11.10436 -10.57627 -10.45535 -10.21699 -10.14748 -9.83642 -9.80956 -9.36430 -9.05712 -6.60173 -2.85956 -1.11783 -0.65533 -0.20663 0.28668 0.55403 1.30475 1.70581 1.84092 2.18358 2.61642 2.76959 2.81176 2.86434 3.10336 3.28671 3.42256 3.49744 3.62406 3.66979 3.82004 3.89918 3.95178 4.04452 4.14152 4.22896 4.26670 4.33208 4.38473 4.38778 4.46845 4.54004 4.60082 4.74512 4.85892 4.91844 4.96655 5.03769 5.08581 5.16072 5.22160 5.22935 5.29090 5.61506 5.67020 6.24854 6.36606 6.39668 6.57857 6.94227 7.76035 8.10921 Molecular weight = 353.12amu Principal moments of inertia in cm(-1) A = 0.029721 B = 0.001595 C = 0.001525 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 941.859508 B =17550.498219 C =18353.925224 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.717 6.717 2 C 0.473 3.527 3 O -0.723 6.723 4 C 0.019 3.981 5 O -0.315 6.315 6 C 0.137 3.863 7 C -0.179 4.179 8 C -0.013 4.013 9 C -0.197 4.197 10 C 0.578 3.422 11 O -0.548 6.548 12 N -0.657 5.657 13 C 0.171 3.829 14 C -0.115 4.115 15 C -0.034 4.034 16 C -0.011 4.011 17 C -0.122 4.122 18 C 0.319 3.681 19 O -0.736 6.736 20 O -0.755 6.755 21 C -0.077 4.077 22 C -0.035 4.035 23 C -0.075 4.075 24 C -0.109 4.109 25 C -0.018 4.018 26 C -0.226 4.226 27 H 0.094 0.906 28 H 0.094 0.906 29 H 0.133 0.867 30 H 0.149 0.851 31 H 0.433 0.567 32 H 0.189 0.811 33 H 0.225 0.775 34 H 0.181 0.819 35 H 0.333 0.667 36 H 0.331 0.669 37 H 0.177 0.823 38 H 0.159 0.841 39 H 0.141 0.859 40 H 0.178 0.822 41 H 0.148 0.852 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.316 -24.305 -0.957 29.857 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 -0.633 6.633 2 C 0.311 3.689 3 O -0.642 6.642 4 C -0.058 4.058 5 O -0.227 6.227 6 C 0.090 3.910 7 C -0.197 4.197 8 C -0.032 4.032 9 C -0.200 4.200 10 C 0.369 3.631 11 O -0.426 6.426 12 N -0.303 5.303 13 C 0.076 3.924 14 C -0.136 4.136 15 C -0.035 4.035 16 C -0.028 4.028 17 C -0.139 4.139 18 C 0.313 3.687 19 O -0.568 6.568 20 O -0.587 6.587 21 C -0.094 4.094 22 C -0.036 4.036 23 C -0.093 4.093 24 C -0.129 4.129 25 C -0.036 4.036 26 C -0.245 4.245 27 H 0.111 0.889 28 H 0.112 0.888 29 H 0.151 0.849 30 H 0.167 0.833 31 H 0.274 0.726 32 H 0.206 0.794 33 H 0.242 0.758 34 H 0.198 0.802 35 H 0.168 0.832 36 H 0.166 0.834 37 H 0.194 0.806 38 H 0.176 0.824 39 H 0.158 0.842 40 H 0.195 0.805 41 H 0.166 0.834 Dipole moment (debyes) X Y Z Total from point charges 15.733 -23.041 -0.846 27.913 hybrid contribution 0.893 -2.098 0.059 2.281 sum 16.625 -25.139 -0.786 30.149 Atomic orbital electron populations 1.90631 1.19908 1.91210 1.61597 1.18919 0.86515 0.87612 0.75831 1.90664 1.74370 1.35028 1.64101 1.23698 0.92881 0.85945 1.03290 1.86246 1.36972 1.12716 1.86784 1.20115 0.93970 0.84854 0.92080 1.20547 1.00477 0.90250 1.08475 1.21085 0.94664 0.95834 0.91618 1.19598 0.94248 0.92296 1.13863 1.18187 0.81866 0.88574 0.74426 1.90783 1.59880 1.42350 1.49587 1.43251 1.06949 1.08012 1.72133 1.17997 0.94149 0.85013 0.95269 1.21222 0.96376 0.96706 0.99254 1.18300 0.95092 0.93226 0.96842 1.21554 0.93070 0.92288 0.95866 1.21399 1.04497 0.85778 1.02257 1.28653 0.91026 0.41878 1.07133 1.93442 1.55712 1.25342 1.82256 1.93442 1.53241 1.29613 1.82380 1.21859 0.92020 0.98037 0.97468 1.17676 0.96890 0.87058 1.01954 1.21054 0.93056 0.97995 0.97192 1.21243 1.00827 0.92036 0.98760 1.21378 1.01063 0.89416 0.91743 1.21500 0.92949 1.00355 1.09650 0.88857 0.88815 0.84939 0.83328 0.72582 0.79399 0.75850 0.80230 0.83183 0.83401 0.80626 0.82377 0.84158 0.80488 0.83426 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.72 -51.36 17.40 25.20 0.44 -50.92 16 2 C 0.47 30.16 8.13 71.24 0.58 30.74 16 3 O -0.72 -49.82 18.00 19.05 0.34 -49.48 16 4 C 0.02 0.84 5.29 71.24 0.38 1.22 16 5 O -0.31 -13.91 9.66 -71.31 -0.69 -14.60 16 6 C 0.14 4.38 6.70 22.64 0.15 4.54 16 7 C -0.18 -4.99 9.97 22.32 0.22 -4.76 16 8 C -0.01 -0.29 9.58 22.51 0.22 -0.07 16 9 C -0.20 -3.38 5.87 -20.08 -0.12 -3.50 16 10 C 0.58 8.59 7.60 86.70 0.66 9.25 16 11 O -0.55 -11.61 13.73 -4.01 -0.06 -11.66 16 12 N -0.66 -4.23 5.25 -306.39 -1.61 -5.84 16 13 C 0.17 1.12 6.28 38.26 0.24 1.36 16 14 C -0.12 -0.07 9.69 22.68 0.22 0.15 16 15 C -0.03 -0.09 5.74 -21.26 -0.12 -0.21 16 16 C -0.01 0.01 9.73 22.31 0.22 0.23 16 17 C -0.12 -0.85 9.65 22.23 0.21 -0.63 16 18 C 0.32 5.01 9.78 22.86 0.22 5.23 16 19 O -0.74 -23.80 17.20 -127.47 -2.19 -25.99 16 20 O -0.76 -25.56 17.19 -127.47 -2.19 -27.75 16 21 C -0.08 -0.87 9.49 22.79 0.22 -0.65 16 22 C -0.04 -0.25 5.74 -21.28 -0.12 -0.37 16 23 C -0.07 -0.56 9.74 22.33 0.22 -0.34 16 24 C -0.11 -1.08 8.58 22.16 0.19 -0.89 16 25 C -0.02 -0.25 9.53 22.51 0.21 -0.04 16 26 C -0.23 -5.15 9.01 22.32 0.20 -4.94 16 27 H 0.09 3.61 7.65 -2.38 -0.02 3.59 16 28 H 0.09 3.62 7.65 -2.39 -0.02 3.60 16 29 H 0.13 3.75 8.06 -2.91 -0.02 3.73 16 30 H 0.15 2.96 7.64 -2.91 -0.02 2.93 16 31 H 0.43 -0.31 6.85 -92.71 -0.63 -0.94 16 32 H 0.19 -1.37 8.06 -2.91 -0.02 -1.40 16 33 H 0.23 -2.33 8.06 -2.91 -0.02 -2.35 16 34 H 0.18 1.26 7.73 -2.91 -0.02 1.24 16 35 H 0.33 9.45 8.90 -74.06 -0.66 8.79 16 36 H 0.33 9.81 8.90 -74.06 -0.66 9.15 16 37 H 0.18 2.17 7.73 -2.91 -0.02 2.15 16 38 H 0.16 0.72 8.06 -2.91 -0.02 0.70 16 39 H 0.14 1.91 6.18 -2.91 -0.02 1.89 16 40 H 0.18 0.53 6.40 -2.91 -0.02 0.51 16 41 H 0.15 3.06 6.28 -2.91 -0.02 3.04 16 Total: -1.00 -109.14 368.70 -4.16 -113.30 By element: Atomic # 1 Polarization: 38.84 SS G_CDS: -2.21 Total: 36.64 kcal Atomic # 6 Polarization: 32.30 SS G_CDS: 4.00 Total: 36.30 kcal Atomic # 7 Polarization: -4.23 SS G_CDS: -1.61 Total: -5.84 kcal Atomic # 8 Polarization: -176.05 SS G_CDS: -4.35 Total: -180.40 kcal Total: -109.14 -4.16 -113.30 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. REAL300009850697.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 62.819 kcal (2) G-P(sol) polarization free energy of solvation -109.138 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -46.319 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.164 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -113.303 kcal (6) G-S(sol) free energy of system = (1) + (5) -50.484 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.56 seconds