Wall clock time and date at job start Mon Jan 13 2020 22:26:23 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 1.21921 * 1 3 3 O 1.21924 * 119.99745 * 2 1 4 4 C 1.50706 * 120.00202 * 180.02562 * 2 1 3 5 5 C 1.50701 * 110.90994 * 0.69902 * 4 2 1 6 6 O 1.21282 * 120.00010 * 236.03170 * 5 4 2 7 7 N 1.34778 * 119.99896 * 56.04179 * 5 4 2 8 8 C 1.46888 * 120.47418 * 179.97438 * 7 5 4 9 9 C 1.53326 * 108.76759 * 124.53331 * 8 7 5 10 10 C 1.52750 * 109.10028 * 52.53921 * 9 8 7 11 11 C 1.53414 * 113.48221 * 73.23355 * 10 9 8 12 12 C 1.53840 * 86.97186 * 89.37753 * 11 10 9 13 13 C 1.53005 * 113.60750 * 139.72512 * 12 11 10 14 Xx 1.56998 * 109.47175 * 174.99916 * 13 12 11 15 14 O 1.41999 * 119.99932 * 359.97438 * 14 13 12 16 15 O 1.42000 * 120.00133 * 179.97438 * 14 13 12 17 16 C 1.53390 * 113.52752 * 171.07321 * 10 9 8 18 17 C 1.52763 * 113.00387 * 302.21517 * 10 9 8 19 18 C 1.46879 * 120.47682 * 0.02562 * 7 5 4 20 19 C 1.54626 * 111.06911 * 124.69097 * 4 2 1 21 20 C 1.51109 * 104.72409 * 142.68153 * 20 4 2 22 21 C 1.30527 * 111.10299 * 343.56200 * 21 20 4 23 22 C 1.51108 * 111.10573 * 0.02562 * 22 21 20 24 23 H 1.09002 * 109.58999 * 4.74935 * 8 7 5 25 24 H 1.08999 * 109.58982 * 244.31968 * 8 7 5 26 25 H 1.09002 * 109.53377 * 292.64907 * 9 8 7 27 26 H 1.09000 * 109.53347 * 172.42671 * 9 8 7 28 27 H 1.09001 * 113.63323 * 334.85784 * 11 10 9 29 28 H 1.09005 * 113.71635 * 203.90786 * 11 10 9 30 29 H 1.09006 * 113.60447 * 270.50974 * 12 11 10 31 30 H 1.08992 * 109.47222 * 54.99842 * 13 12 11 32 31 H 1.08997 * 109.46633 * 294.99773 * 13 12 11 33 32 H 0.96700 * 114.00257 * 0.02562 * 15 14 13 34 33 H 0.96690 * 114.00247 * 180.02562 * 16 14 13 35 34 H 1.09007 * 113.63242 * 156.14850 * 17 10 9 36 35 H 1.08997 * 113.63601 * 25.19403 * 17 10 9 37 36 H 1.08998 * 109.53358 * 177.66471 * 18 10 9 38 37 H 1.08992 * 109.53179 * 297.89105 * 18 10 9 39 38 H 1.09002 * 109.58897 * 355.25540 * 19 7 5 40 39 H 1.09006 * 109.58619 * 115.67657 * 19 7 5 41 40 H 1.08998 * 110.38898 * 261.49174 * 20 4 2 42 41 H 1.08999 * 110.39126 * 23.87153 * 20 4 2 43 42 H 1.07999 * 124.44574 * 163.58431 * 21 20 4 44 43 H 1.07994 * 124.44804 * 179.97438 * 22 21 20 45 44 H 1.08997 * 110.38492 * 257.62600 * 23 22 21 46 45 H 1.08998 * 110.48508 * 135.29452 * 23 22 21 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 6 1.0227 -2.4748 -0.0183 6 8 1.0867 -3.3212 0.8480 7 7 0.1020 -2.5803 -0.9969 8 6 -0.8288 -3.7163 -1.0246 9 6 -2.2640 -3.1774 -1.0540 10 6 -2.3975 -2.1732 -2.1972 11 6 -2.4183 -2.8263 -3.5852 12 6 -3.9455 -2.9223 -3.4274 13 6 -4.7154 -2.6036 -4.7107 14 8 -6.7086 -3.3084 -3.2138 15 8 -7.1726 -2.6254 -5.5305 16 6 -3.8430 -1.7316 -2.4586 17 6 -1.4146 -1.0090 -2.0870 18 6 0.0158 -1.5618 -2.0516 19 6 2.9619 -1.3753 -1.1870 20 6 4.1749 -2.0871 -0.6342 21 6 4.1607 -2.0953 0.6710 22 6 2.9356 -1.3910 1.2063 23 1 -0.6861 -4.3275 -0.1334 24 1 -0.6458 -4.3171 -1.9154 25 1 -2.4876 -2.6845 -0.1078 26 1 -2.9597 -4.0019 -1.2100 27 1 -1.9208 -3.7955 -3.6196 28 1 -2.1030 -2.1598 -4.3881 29 1 -4.2781 -3.8455 -2.9528 30 1 -4.3607 -3.2464 -5.5163 31 1 -4.5546 -1.5600 -4.9810 32 1 -6.0064 -3.4347 -2.5611 33 1 -8.0921 -2.8063 -5.2924 34 1 -3.9216 -0.7613 -2.9490 35 1 -4.4915 -1.8204 -1.5870 36 1 -1.5299 -0.3519 -2.9490 37 1 -1.6125 -0.4503 -1.1724 38 1 0.7150 -0.7535 -1.8372 39 1 0.2582 -2.0115 -3.0146 40 1 2.5291 -1.9454 -2.0090 41 1 3.2289 -0.3720 -1.5188 42 1 4.9517 -2.5303 -1.2395 43 1 4.9238 -2.5469 1.2874 44 1 3.1946 -0.3919 1.5564 45 1 2.4844 -1.9699 2.0121 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300009850798.mol2 46 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 22:26:23 Heat of formation + Delta-G solvation = -70.041035 kcal Electronic energy + Delta-G solvation = -29813.320964 eV Core-core repulsion = 25643.864755 eV Total energy + Delta-G solvation = -4169.456209 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.181 amu Computer time = 0.83 seconds Orbital eigenvalues (eV) -42.28757 -41.24041 -39.23326 -38.13796 -36.92428 -34.82493 -33.15268 -32.66839 -32.44715 -32.10873 -30.49648 -29.22246 -28.56886 -26.91748 -24.96445 -24.59759 -23.17613 -21.96922 -21.10140 -20.09951 -19.56198 -18.78259 -17.67792 -17.38163 -16.96868 -16.72120 -16.07054 -15.89621 -15.71850 -15.50380 -15.39688 -15.23869 -15.05311 -14.80938 -14.50195 -14.12869 -13.96469 -13.77573 -13.60133 -13.54713 -13.42218 -13.19988 -12.92536 -12.83492 -12.30791 -12.25621 -12.11347 -12.06542 -11.93984 -11.39163 -11.29158 -11.16264 -11.09178 -10.85014 -10.71281 -10.20890 -10.00738 -9.84040 -9.81722 -9.51803 -9.39181 -6.56364 -1.82659 1.34467 1.68104 2.22211 2.88432 2.92157 3.10633 3.26022 3.51742 3.57576 3.64802 3.70453 3.81031 3.91230 3.94303 4.02767 4.18272 4.25929 4.28951 4.34145 4.45190 4.49014 4.60367 4.64009 4.67218 4.69807 4.71890 4.79011 4.81631 4.83917 4.91265 4.92844 4.95001 5.02315 5.13810 5.14973 5.19362 5.29259 5.40811 5.49675 5.73499 5.83154 6.04753 6.42766 6.47495 6.88292 7.27918 8.03994 8.40609 Molecular weight = 309.18amu Principal moments of inertia in cm(-1) A = 0.027034 B = 0.003792 C = 0.003666 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1035.495840 B = 7381.922886 C = 7635.258771 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.692 6.692 2 C 0.503 3.497 3 O -0.726 6.726 4 C -0.160 4.160 5 C 0.549 3.451 6 O -0.594 6.594 7 N -0.589 5.589 8 C 0.108 3.892 9 C -0.105 4.105 10 C -0.077 4.077 11 C -0.075 4.075 12 C -0.166 4.166 13 C 0.364 3.636 14 O -0.784 6.784 15 O -0.718 6.718 16 C -0.134 4.134 17 C -0.112 4.112 18 C 0.117 3.883 19 C -0.068 4.068 20 C -0.166 4.166 21 C -0.161 4.161 22 C -0.078 4.078 23 H 0.064 0.936 24 H 0.106 0.894 25 H 0.032 0.968 26 H 0.108 0.892 27 H 0.119 0.881 28 H 0.132 0.868 29 H 0.143 0.857 30 H 0.192 0.808 31 H 0.175 0.825 32 H 0.309 0.691 33 H 0.334 0.666 34 H 0.106 0.894 35 H 0.063 0.937 36 H 0.088 0.912 37 H 0.048 0.952 38 H 0.056 0.944 39 H 0.094 0.906 40 H 0.085 0.915 41 H 0.071 0.929 42 H 0.166 0.834 43 H 0.153 0.847 44 H 0.057 0.943 45 H 0.060 0.940 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.242 -9.995 -13.363 16.837 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 -0.609 6.609 2 C 0.340 3.660 3 O -0.644 6.644 4 C -0.166 4.166 5 C 0.338 3.662 6 O -0.476 6.476 7 N -0.320 5.320 8 C -0.013 4.013 9 C -0.143 4.143 10 C -0.077 4.077 11 C -0.111 4.111 12 C -0.184 4.184 13 C 0.324 3.676 14 O -0.612 6.612 15 O -0.550 6.550 16 C -0.171 4.171 17 C -0.150 4.150 18 C -0.005 4.005 19 C -0.105 4.105 20 C -0.183 4.183 21 C -0.179 4.179 22 C -0.116 4.116 23 H 0.083 0.917 24 H 0.124 0.876 25 H 0.051 0.949 26 H 0.126 0.874 27 H 0.137 0.863 28 H 0.150 0.850 29 H 0.161 0.839 30 H 0.209 0.791 31 H 0.192 0.808 32 H 0.142 0.858 33 H 0.168 0.832 34 H 0.124 0.876 35 H 0.082 0.918 36 H 0.106 0.894 37 H 0.067 0.933 38 H 0.074 0.926 39 H 0.112 0.888 40 H 0.104 0.896 41 H 0.089 0.911 42 H 0.183 0.817 43 H 0.171 0.829 44 H 0.076 0.924 45 H 0.078 0.922 Dipole moment (debyes) X Y Z Total from point charges 2.227 -9.821 -13.643 16.957 hybrid contribution -0.780 0.316 1.777 1.966 sum 1.446 -9.505 -11.866 15.273 Atomic orbital electron populations 1.90600 1.17858 1.90699 1.61704 1.18109 0.86159 0.86191 0.75508 1.90621 1.74512 1.35533 1.63721 1.22816 0.97058 0.97025 0.99661 1.20070 0.81002 0.84826 0.80304 1.90502 1.73931 1.44111 1.39071 1.47768 1.32669 1.25064 1.26474 1.21761 0.88324 0.87817 1.03412 1.21666 0.96230 0.98997 0.97451 1.21396 0.95261 0.95530 0.95510 1.23337 0.85959 1.04897 0.96936 1.24186 0.94729 1.03317 0.96162 1.33072 0.27191 1.08053 0.99268 1.94112 1.34865 1.93508 1.38758 1.93255 1.25534 1.93300 1.42961 1.23343 0.95568 0.98203 0.99996 1.21791 0.93276 0.97053 1.02830 1.21857 0.98988 0.90355 0.89278 1.21226 0.92961 1.00677 0.95626 1.23495 0.98886 0.99748 0.96167 1.23358 0.97849 0.99571 0.97096 1.21107 0.94231 0.99398 0.96838 0.91704 0.87592 0.94896 0.87392 0.86288 0.84988 0.83936 0.79067 0.80786 0.85822 0.83155 0.87573 0.91795 0.89385 0.93283 0.92575 0.88777 0.89626 0.91074 0.81651 0.82936 0.92412 0.92188 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.69 -42.35 12.45 19.05 0.24 -42.11 16 2 C 0.50 29.74 5.06 71.24 0.36 30.10 16 3 O -0.73 -48.14 17.04 19.04 0.32 -47.82 16 4 C -0.16 -7.65 0.51 -52.57 -0.03 -7.68 16 5 C 0.55 24.90 6.08 87.66 0.53 25.44 16 6 O -0.59 -29.33 14.92 -3.04 -0.05 -29.37 16 7 N -0.59 -20.92 2.75 -818.46 -2.25 -23.17 16 8 C 0.11 2.83 6.29 86.41 0.54 3.38 16 9 C -0.11 -2.33 5.20 30.62 0.16 -2.17 16 10 C -0.08 -1.32 0.75 -52.07 -0.04 -1.36 16 11 C -0.07 -0.30 6.41 31.02 0.20 -0.10 16 12 C -0.17 -0.98 2.50 -10.22 -0.03 -1.01 16 13 C 0.36 1.62 9.53 71.98 0.69 2.31 16 14 O -0.78 -28.22 17.75 -127.47 -2.26 -30.48 16 15 O -0.72 -25.00 17.78 -127.47 -2.27 -27.27 16 16 C -0.13 -1.89 6.63 31.01 0.21 -1.69 16 17 C -0.11 -3.11 4.90 30.65 0.15 -2.96 16 18 C 0.12 3.69 4.05 86.44 0.35 4.04 16 19 C -0.07 -2.60 4.90 30.53 0.15 -2.45 16 20 C -0.17 -5.34 10.78 26.26 0.28 -5.06 16 21 C -0.16 -5.72 10.78 26.26 0.28 -5.43 16 22 C -0.08 -3.60 5.69 30.53 0.17 -3.43 16 23 H 0.06 2.04 6.98 -2.39 -0.02 2.02 16 24 H 0.11 1.79 7.41 -2.39 -0.02 1.77 16 25 H 0.03 1.02 8.14 -2.39 -0.02 1.00 16 26 H 0.11 1.58 7.31 -2.39 -0.02 1.56 16 27 H 0.12 0.11 7.32 -2.39 -0.02 0.09 16 28 H 0.13 -0.24 8.04 -2.38 -0.02 -0.26 16 29 H 0.14 0.99 6.35 -2.38 -0.02 0.98 16 30 H 0.19 -1.05 8.14 -2.39 -0.02 -1.07 16 31 H 0.17 -0.35 7.84 -2.39 -0.02 -0.37 16 32 H 0.31 8.48 6.29 -74.06 -0.47 8.01 16 33 H 0.33 11.72 9.20 -74.06 -0.68 11.04 16 34 H 0.11 1.27 7.85 -2.38 -0.02 1.26 16 35 H 0.06 1.24 8.09 -2.39 -0.02 1.22 16 36 H 0.09 1.92 8.12 -2.39 -0.02 1.90 16 37 H 0.05 2.04 5.92 -2.39 -0.01 2.02 16 38 H 0.06 2.33 3.61 -2.39 -0.01 2.32 16 39 H 0.09 1.97 8.05 -2.38 -0.02 1.95 16 40 H 0.09 2.79 6.76 -2.39 -0.02 2.77 16 41 H 0.07 3.00 7.53 -2.39 -0.02 2.98 16 42 H 0.17 3.82 8.06 -2.91 -0.02 3.79 16 43 H 0.15 4.30 8.06 -2.91 -0.02 4.27 16 44 H 0.06 2.89 7.57 -2.39 -0.02 2.87 16 45 H 0.06 2.88 7.01 -2.39 -0.02 2.86 16 Total: -1.00 -109.49 342.40 -3.80 -113.30 By element: Atomic # 1 Polarization: 56.53 SS G_CDS: -1.52 Total: 55.00 kcal Atomic # 6 Polarization: 27.93 SS G_CDS: 3.98 Total: 31.92 kcal Atomic # 7 Polarization: -20.92 SS G_CDS: -2.25 Total: -23.17 kcal Atomic # 8 Polarization: -173.03 SS G_CDS: -4.01 Total: -177.05 kcal Total: -109.49 -3.80 -113.30 kcal The number of atoms in the molecule is 45 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. REAL300009850798.mol2 46 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 43.255 kcal (2) G-P(sol) polarization free energy of solvation -109.494 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -66.239 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.802 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -113.296 kcal (6) G-S(sol) free energy of system = (1) + (5) -70.041 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.83 seconds