Wall clock time and date at job start Mon Jan 13 2020 22:25:43 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 1.21920 * 120.00126 * 2 1 4 4 C 1.50701 * 120.00060 * 179.97438 * 2 1 3 5 5 O 1.42905 * 109.47080 * 0.02562 * 4 2 1 6 6 C 1.42891 * 114.00195 * 179.97438 * 5 4 2 7 7 C 1.50692 * 109.47556 * 180.02562 * 6 5 4 8 8 C 1.36093 * 126.52774 * 89.99656 * 7 6 5 9 9 C 1.47418 * 126.44599 * 359.95074 * 8 7 6 10 10 O 1.21612 * 120.00259 * 353.52382 * 9 8 7 11 11 N 1.34780 * 120.00128 * 173.52185 * 9 8 7 12 12 C 1.46889 * 120.47245 * 172.66245 * 11 9 8 13 13 C 1.53326 * 108.76478 * 124.54645 * 12 11 9 14 14 C 1.52759 * 109.10243 * 52.53406 * 13 12 11 15 15 C 1.53417 * 113.47688 * 73.23566 * 14 13 12 16 16 C 1.53838 * 86.96972 * 89.37459 * 15 14 13 17 17 C 1.53009 * 113.60329 * 139.72069 * 16 15 14 18 Xx 1.56998 * 109.47105 * 174.99871 * 17 16 15 19 18 O 1.42001 * 120.00389 * 239.99740 * 18 17 16 20 19 O 1.42005 * 119.99882 * 59.99909 * 18 17 16 21 20 C 1.53394 * 113.52640 * 171.07538 * 14 13 12 22 21 C 1.52756 * 113.00222 * 302.22134 * 14 13 12 23 22 C 1.46873 * 120.47501 * 352.68902 * 11 9 8 24 23 N 1.36067 * 107.10489 * 180.20897 * 8 7 6 25 24 C 1.29928 * 108.47478 * 359.60353 * 24 8 7 26 25 O 1.34049 * 109.24675 * 0.40605 * 25 24 8 27 26 H 1.08999 * 109.47306 * 240.00267 * 4 2 1 28 27 H 1.09006 * 109.47095 * 119.99853 * 4 2 1 29 28 H 1.09005 * 109.46727 * 59.99860 * 6 5 4 30 29 H 1.09007 * 109.47370 * 300.00269 * 6 5 4 31 30 H 1.09000 * 109.59389 * 4.75645 * 12 11 9 32 31 H 1.09009 * 109.70484 * 244.39908 * 12 11 9 33 32 H 1.08998 * 109.53147 * 292.64669 * 13 12 11 34 33 H 1.09000 * 109.53138 * 172.42503 * 13 12 11 35 34 H 1.08999 * 113.63264 * 334.85737 * 15 14 13 36 35 H 1.09003 * 113.62822 * 203.89258 * 15 14 13 37 36 H 1.08996 * 113.60850 * 270.50611 * 16 15 14 38 37 H 1.08994 * 109.47407 * 54.99872 * 17 16 15 39 38 H 1.09006 * 109.46783 * 294.99876 * 17 16 15 40 39 H 0.96691 * 114.00313 * 179.97438 * 19 18 17 41 40 H 0.96696 * 114.00203 * 359.97438 * 20 18 17 42 41 H 1.08999 * 113.63256 * 156.14861 * 21 14 13 43 42 H 1.08996 * 113.62818 * 25.18845 * 21 14 13 44 43 H 1.09001 * 109.53147 * 177.67002 * 22 14 13 45 44 H 1.08997 * 109.53044 * 297.89030 * 22 14 13 46 45 H 1.09004 * 109.58543 * 355.23589 * 23 11 9 47 46 H 1.09005 * 109.58902 * 115.66513 * 23 11 9 48 47 H 1.08003 * 125.37735 * 180.11959 * 25 24 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 8 1.0440 -2.3913 0.0005 6 6 1.6585 -3.6813 0.0004 7 6 0.5919 -4.7459 -0.0003 8 6 0.0190 -5.3178 -1.0944 9 6 0.3244 -5.0117 -2.5037 10 8 1.0741 -4.0943 -2.7781 11 7 -0.2272 -5.7486 -3.4882 12 6 -0.0609 -5.3572 -4.8942 13 6 0.5453 -6.5353 -5.6658 14 6 -0.2963 -7.7848 -5.4126 15 6 -1.6488 -7.7677 -6.1366 16 6 -0.9302 -8.4337 -7.3226 17 6 -1.7550 -9.5285 -8.0023 18 8 -1.5850 -9.9452 -10.5535 19 8 0.3009 -10.6290 -9.1304 20 6 0.0883 -8.9729 -6.3033 21 6 -0.4034 -8.1423 -3.9313 22 6 -1.0037 -6.9542 -3.1705 23 7 -0.8927 -6.2211 -0.6425 24 6 -0.8740 -6.2104 0.6566 25 8 0.0263 -5.3111 1.0781 26 1 2.5993 -1.3625 0.8906 27 1 2.5993 -1.3632 -0.8894 28 1 2.2786 -3.7884 0.8905 29 1 2.2788 -3.7884 -0.8896 30 1 0.6055 -4.4970 -4.9578 31 1 -1.0304 -5.1006 -5.3214 32 1 1.5659 -6.7080 -5.3244 33 1 0.5499 -6.3089 -6.7320 34 1 -2.0149 -6.7645 -6.3550 35 1 -2.4022 -8.4024 -5.6699 36 1 -0.5058 -7.7224 -8.0310 37 1 -2.7203 -9.1219 -8.3037 38 1 -1.9094 -10.3525 -7.3056 39 1 -1.0379 -10.2928 -11.2709 40 1 0.6235 -10.6571 -8.2193 41 1 -0.1849 -9.9407 -5.8827 42 1 1.1191 -8.9389 -6.6558 43 1 -1.0470 -9.0139 -3.8125 44 1 0.5884 -8.3638 -3.5373 45 1 -0.9582 -7.1461 -2.0985 46 1 -2.0407 -6.8117 -3.4747 47 1 -1.4901 -6.8253 1.2959 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 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 REAL300009850796.mol2 48 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 22:25:43 Heat of formation + Delta-G solvation = -112.667121 kcal Electronic energy + Delta-G solvation = -34324.222199 eV Core-core repulsion = 29321.901149 eV Total energy + Delta-G solvation = -5002.321050 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 354.175 amu Computer time = 1.94 seconds Orbital eigenvalues (eV) -44.58454 -41.93421 -40.42522 -40.00236 -38.44860 -37.23992 -36.03317 -35.03379 -33.06364 -32.77361 -32.64738 -32.45125 -32.18210 -29.30117 -28.69086 -27.13127 -26.92195 -25.44670 -24.75987 -23.84880 -22.90894 -21.77450 -20.90112 -20.55998 -19.36556 -18.46309 -18.24740 -17.72824 -17.31484 -17.29069 -17.16291 -16.72231 -16.60481 -16.19556 -15.88097 -15.69471 -15.53943 -15.45135 -15.42121 -15.32187 -15.05175 -14.88367 -14.65100 -14.51924 -14.25206 -14.01806 -13.64410 -13.43468 -13.17762 -13.00665 -12.85033 -12.53832 -12.38168 -12.28396 -12.16444 -11.85657 -11.47518 -11.45041 -11.23563 -11.17986 -10.87718 -10.77845 -10.57620 -10.54831 -10.43181 -10.30977 -9.87927 -9.76176 -9.60390 -6.58238 -1.82384 -0.19430 0.96272 1.37992 1.90225 2.06617 2.83180 2.83384 2.88779 2.96203 3.13538 3.22389 3.43654 3.50120 3.53816 3.58792 3.75856 3.87438 3.94279 3.98425 4.04423 4.12908 4.20846 4.28273 4.34038 4.35227 4.43332 4.46637 4.49755 4.58669 4.64757 4.67880 4.70448 4.75650 4.84236 4.89937 4.96865 5.05656 5.14103 5.14657 5.32076 5.37845 5.42783 5.76125 6.01484 6.15539 6.39706 6.40621 6.90730 6.99074 7.77545 8.16434 Molecular weight = 354.17amu Principal moments of inertia in cm(-1) A = 0.016542 B = 0.002274 C = 0.002098 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1692.271395 B =12309.423151 C =13341.394727 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.718 6.718 2 C 0.475 3.525 3 O -0.730 6.730 4 C 0.025 3.975 5 O -0.382 6.382 6 C 0.128 3.872 7 C 0.022 3.978 8 C -0.057 4.057 9 C 0.585 3.415 10 O -0.569 6.569 11 N -0.589 5.589 12 C 0.105 3.895 13 C -0.106 4.106 14 C -0.079 4.079 15 C -0.080 4.080 16 C -0.174 4.174 17 C 0.356 3.644 18 O -0.720 6.720 19 O -0.777 6.777 20 C -0.126 4.126 21 C -0.107 4.107 22 C 0.069 3.931 23 N -0.472 5.472 24 C 0.212 3.788 25 O -0.195 6.195 26 H 0.083 0.917 27 H 0.069 0.931 28 H 0.092 0.908 29 H 0.093 0.907 30 H 0.062 0.938 31 H 0.090 0.910 32 H 0.056 0.944 33 H 0.091 0.909 34 H 0.098 0.902 35 H 0.141 0.859 36 H 0.122 0.878 37 H 0.174 0.826 38 H 0.190 0.810 39 H 0.334 0.666 40 H 0.311 0.689 41 H 0.127 0.873 42 H 0.068 0.932 43 H 0.118 0.882 44 H 0.054 0.946 45 H 0.134 0.866 46 H 0.082 0.918 47 H 0.317 0.683 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.034 -31.943 -4.210 33.462 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 -0.635 6.635 2 C 0.313 3.687 3 O -0.649 6.649 4 C -0.053 4.053 5 O -0.302 6.302 6 C 0.052 3.948 7 C -0.035 4.035 8 C -0.176 4.176 9 C 0.372 3.628 10 O -0.448 6.448 11 N -0.320 5.320 12 C -0.016 4.016 13 C -0.144 4.144 14 C -0.079 4.079 15 C -0.117 4.117 16 C -0.192 4.192 17 C 0.316 3.684 18 O -0.552 6.552 19 O -0.605 6.605 20 C -0.163 4.163 21 C -0.145 4.145 22 C -0.052 4.052 23 N -0.201 5.201 24 C -0.015 4.015 25 O -0.082 6.082 26 H 0.101 0.899 27 H 0.087 0.913 28 H 0.110 0.890 29 H 0.111 0.889 30 H 0.080 0.920 31 H 0.108 0.892 32 H 0.074 0.926 33 H 0.109 0.891 34 H 0.116 0.884 35 H 0.159 0.841 36 H 0.140 0.860 37 H 0.191 0.809 38 H 0.207 0.793 39 H 0.168 0.832 40 H 0.143 0.857 41 H 0.145 0.855 42 H 0.087 0.913 43 H 0.136 0.864 44 H 0.073 0.927 45 H 0.151 0.849 46 H 0.101 0.899 47 H 0.332 0.668 Dipole moment (debyes) X Y Z Total from point charges -10.147 -31.160 -4.867 33.130 hybrid contribution 2.021 0.545 -0.163 2.099 sum -8.126 -30.615 -5.030 32.072 Atomic orbital electron populations 1.90581 1.19909 1.91314 1.61656 1.18965 0.86497 0.87692 0.75524 1.90621 1.74458 1.35490 1.64359 1.23247 0.92873 0.87497 1.01666 1.88063 1.33526 1.13004 1.95591 1.20942 0.90151 0.79915 1.03840 1.23116 0.98647 0.97255 0.84443 1.21400 1.00166 1.01209 0.94834 1.17171 0.80093 0.81730 0.83791 1.90841 1.38054 1.32481 1.83453 1.47911 1.51739 1.26946 1.05435 1.21752 1.02166 0.98231 0.79489 1.21669 0.98857 0.93318 1.00556 1.21410 0.96162 0.94987 0.95314 1.23351 0.97123 1.02475 0.88753 1.24045 1.00967 0.98062 0.96120 1.33023 0.84885 0.96773 0.53741 1.93257 1.44071 1.86628 1.31290 1.94127 1.52579 1.89565 1.24211 1.23385 0.99807 0.99115 0.93974 1.21866 1.02141 0.98010 0.92446 1.22932 0.94589 0.82076 1.05648 1.70485 1.19151 1.19777 1.10698 1.29659 0.89857 0.90459 0.91489 1.84405 1.44121 1.44136 1.35510 0.89938 0.91327 0.88976 0.88909 0.91986 0.89208 0.92565 0.89094 0.88354 0.84136 0.86005 0.80885 0.79299 0.83229 0.85737 0.85452 0.91343 0.86387 0.92710 0.84905 0.89950 0.66819 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -55.90 17.40 25.19 0.44 -55.46 16 2 C 0.47 33.66 8.13 71.24 0.58 34.24 16 3 O -0.73 -55.20 18.00 19.06 0.34 -54.86 16 4 C 0.03 1.37 6.50 71.24 0.46 1.83 16 5 O -0.38 -19.65 9.86 -130.00 -1.28 -20.94 16 6 C 0.13 4.73 5.86 71.23 0.42 5.15 16 7 C 0.02 0.71 7.07 25.18 0.18 0.89 16 8 C -0.06 -1.68 6.67 40.41 0.27 -1.42 16 9 C 0.58 18.62 7.67 86.66 0.66 19.29 16 10 O -0.57 -23.39 14.30 -4.07 -0.06 -23.44 16 11 N -0.59 -12.42 2.94 -822.47 -2.42 -14.84 16 12 C 0.11 1.86 6.29 86.41 0.54 2.40 16 13 C -0.11 -1.11 5.20 30.62 0.16 -0.95 16 14 C -0.08 -0.20 0.76 -52.07 -0.04 -0.24 16 15 C -0.08 0.35 6.41 31.02 0.20 0.55 16 16 C -0.17 0.23 3.81 -10.22 -0.04 0.19 16 17 C 0.36 -0.69 8.89 71.99 0.64 -0.05 16 18 O -0.72 -22.20 17.78 -127.47 -2.27 -24.47 16 19 O -0.78 -23.08 17.73 -127.47 -2.26 -25.34 16 20 C -0.13 -0.02 5.54 31.01 0.17 0.15 16 21 C -0.11 -0.44 5.25 30.62 0.16 -0.28 16 22 C 0.07 0.79 6.00 86.42 0.52 1.31 16 23 N -0.47 -9.50 7.81 -305.16 -2.38 -11.88 16 24 C 0.21 3.15 13.19 130.52 1.72 4.88 16 25 O -0.20 -4.85 10.73 0.38 0.00 -4.85 16 26 H 0.08 3.83 8.14 -2.39 -0.02 3.81 16 27 H 0.07 3.44 8.14 -2.38 -0.02 3.42 16 28 H 0.09 2.77 8.14 -2.38 -0.02 2.75 16 29 H 0.09 3.42 6.64 -2.38 -0.02 3.40 16 30 H 0.06 1.57 6.98 -2.39 -0.02 1.55 16 31 H 0.09 1.19 7.42 -2.38 -0.02 1.18 16 32 H 0.06 0.84 8.14 -2.39 -0.02 0.82 16 33 H 0.09 0.75 7.31 -2.39 -0.02 0.73 16 34 H 0.10 -0.29 7.32 -2.39 -0.02 -0.31 16 35 H 0.14 -1.65 8.03 -2.39 -0.02 -1.67 16 36 H 0.12 0.45 7.61 -2.39 -0.02 0.43 16 37 H 0.17 -1.39 8.14 -2.39 -0.02 -1.41 16 38 H 0.19 -2.34 7.84 -2.38 -0.02 -2.36 16 39 H 0.33 10.47 9.20 -74.06 -0.68 9.79 16 40 H 0.31 6.15 7.65 -74.06 -0.57 5.59 16 41 H 0.13 -0.70 7.85 -2.39 -0.02 -0.72 16 42 H 0.07 0.39 8.09 -2.39 -0.02 0.37 16 43 H 0.12 -0.38 8.12 -2.39 -0.02 -0.40 16 44 H 0.05 0.46 8.14 -2.39 -0.02 0.44 16 45 H 0.13 1.87 4.01 -26.32 -0.11 1.77 16 46 H 0.08 0.66 8.05 -2.38 -0.02 0.64 16 47 H 0.32 0.01 8.06 -2.91 -0.02 -0.02 16 Total: -1.00 -133.33 388.81 -4.99 -138.32 By element: Atomic # 1 Polarization: 31.52 SS G_CDS: -1.71 Total: 29.81 kcal Atomic # 6 Polarization: 61.33 SS G_CDS: 6.61 Total: 67.94 kcal Atomic # 7 Polarization: -21.91 SS G_CDS: -4.80 Total: -26.72 kcal Atomic # 8 Polarization: -204.27 SS G_CDS: -5.08 Total: -209.35 kcal Total: -133.33 -4.99 -138.32 kcal The number of atoms in the molecule is 47 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. REAL300009850796.mol2 48 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 25.650 kcal (2) G-P(sol) polarization free energy of solvation -133.331 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -107.681 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.986 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -138.317 kcal (6) G-S(sol) free energy of system = (1) + (5) -112.667 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.94 seconds