Wall clock time and date at job start Fri Jan 17 2020 01:03:28 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= 0 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.52998 * 1 3 3 C 1.52998 * 109.47129 * 2 1 4 4 C 1.53000 * 109.47008 * 239.99917 * 2 1 3 5 5 O 1.42896 * 109.47089 * 120.00132 * 2 1 3 6 6 C 1.42905 * 114.00431 * 60.00181 * 5 2 1 7 7 H 1.08996 * 112.90444 * 21.74061 * 6 5 2 8 8 C 1.53783 * 113.61122 * 250.49830 * 6 5 2 9 9 C 1.53780 * 87.16746 * 220.05425 * 8 6 5 10 10 H 1.08995 * 113.61984 * 270.84037 * 9 8 6 11 11 N 1.46908 * 113.61355 * 139.93841 * 9 8 6 12 12 H 1.00895 * 109.46968 * 204.50565 * 11 9 8 13 13 H 1.00899 * 109.46718 * 324.50588 * 11 9 8 14 14 C 1.46899 * 109.47231 * 84.50005 * 11 9 8 15 15 C 1.50701 * 109.47336 * 180.02562 * 14 11 9 16 16 C 1.37950 * 120.05940 * 255.22153 * 15 14 11 17 17 C 1.38400 * 120.11763 * 179.71924 * 16 15 14 18 18 C 1.38339 * 120.24284 * 0.55456 * 17 16 15 19 19 C 1.37996 * 120.12456 * 359.72324 * 18 17 16 20 20 C 1.39367 * 119.87522 * 359.97438 * 19 18 17 21 Xx 1.57008 * 120.12060 * 179.97438 * 20 19 18 22 21 O 1.41990 * 120.00224 * 226.78986 * 21 20 19 23 22 O 1.42003 * 119.99441 * 46.79494 * 21 20 19 24 23 C 1.53784 * 87.08453 * 25.39120 * 9 8 6 25 24 H 1.09001 * 113.61304 * 89.19483 * 24 9 8 26 25 C 1.52996 * 113.61075 * 220.01884 * 24 9 8 27 26 C 1.50706 * 109.46853 * 184.99620 * 26 24 9 28 27 O 1.21921 * 119.99896 * 0.02562 * 27 26 24 29 28 O 1.21914 * 120.00316 * 179.97438 * 27 26 24 30 29 H 1.08994 * 109.46990 * 300.00053 * 1 2 3 31 30 H 1.08999 * 109.47433 * 59.99954 * 1 2 3 32 31 H 1.09003 * 109.47053 * 180.02562 * 1 2 3 33 32 H 1.09007 * 109.47130 * 180.02562 * 3 2 1 34 33 H 1.08999 * 109.46808 * 299.99792 * 3 2 1 35 34 H 1.08994 * 109.47228 * 60.00093 * 3 2 1 36 35 H 1.08995 * 109.47378 * 300.00016 * 4 2 1 37 36 H 1.09006 * 109.47400 * 60.00262 * 4 2 1 38 37 H 1.09007 * 109.47346 * 179.97438 * 4 2 1 39 38 H 1.09002 * 113.61557 * 105.46848 * 8 6 5 40 39 H 1.08996 * 113.61433 * 334.64567 * 8 6 5 41 40 H 1.09004 * 109.47575 * 300.00711 * 14 11 9 42 41 H 1.09007 * 109.46615 * 59.99955 * 14 11 9 43 42 H 1.08001 * 119.94175 * 359.97438 * 16 15 14 44 43 H 1.08005 * 119.87423 * 180.27622 * 17 16 15 45 44 H 1.08006 * 119.93859 * 179.74195 * 18 17 16 46 45 H 1.08004 * 120.06125 * 180.02562 * 19 18 17 47 46 H 0.96705 * 114.00361 * 5.54351 * 22 21 20 48 47 H 0.96695 * 113.99893 * 359.97438 * 23 21 20 49 48 H 1.08997 * 109.47542 * 304.99282 * 26 24 9 50 49 H 1.08993 * 109.47639 * 64.99944 * 26 24 9 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 6 2.0400 1.4425 0.0000 4 6 2.0399 -0.7213 -1.2492 5 8 2.0063 -0.6736 1.1667 6 6 1.5847 -2.0356 1.2645 7 1 1.3004 -2.4617 0.3024 8 6 0.5519 -2.2823 2.3768 9 6 1.3013 -3.5911 2.6773 10 1 0.9395 -4.4434 2.1023 11 7 1.4270 -3.8812 4.1119 12 1 2.2250 -4.4792 4.2655 13 1 1.5505 -3.0183 4.6200 14 6 0.2108 -4.5570 4.5833 15 6 0.3394 -4.8541 6.0551 16 6 0.5945 -6.1413 6.4805 17 6 0.7186 -6.4145 7.8316 18 6 0.5765 -5.4017 8.7631 19 6 0.3156 -4.1114 8.3490 20 6 0.1958 -3.8295 6.9894 21 8 -1.1071 -2.1243 5.5384 22 8 0.6352 -1.2774 7.0536 23 6 2.5480 -2.9243 2.0722 24 1 3.1446 -2.3732 2.7991 25 6 3.3871 -3.8658 1.2061 26 6 4.6414 -3.1571 0.7637 27 8 4.8454 -2.0059 1.1095 28 8 5.4526 -3.7352 0.0608 29 1 -0.3633 0.5138 0.8899 30 1 -0.3634 0.5138 -0.8900 31 1 -0.3633 -1.0277 0.0005 32 1 3.1300 1.4425 -0.0005 33 1 1.6766 1.9562 -0.8900 34 1 1.6767 1.9563 0.8899 35 1 1.6766 -1.7489 -1.2493 36 1 1.6766 -0.2074 -2.1393 37 1 3.1300 -0.7209 -1.2495 38 1 -0.4616 -2.4349 2.0057 39 1 0.6009 -1.5551 3.1873 40 1 -0.6514 -3.9111 4.4173 41 1 0.0773 -5.4893 4.0343 42 1 0.7016 -6.9367 5.7577 43 1 0.9228 -7.4229 8.1600 44 1 0.6702 -5.6211 9.8165 45 1 0.2052 -3.3214 9.0771 46 1 -1.6110 -2.9120 5.2914 47 1 1.2968 -1.5386 7.7086 48 1 3.6544 -4.7502 1.7845 49 1 2.8108 -4.1647 0.3307 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300018555490.mol2 50 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:03:28 Heat of formation + Delta-G solvation = 85.706658 kcal Electronic energy + Delta-G solvation = -31503.221508 eV Core-core repulsion = 27171.325668 eV Total energy + Delta-G solvation = -4331.895840 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 324.204 amu Computer time = 6.36 seconds Orbital eigenvalues (eV) -43.29774 -41.41072 -39.87940 -38.54353 -37.40699 -34.31405 -33.96570 -33.71065 -33.62178 -33.39063 -32.57974 -30.94995 -28.70566 -28.16685 -28.10955 -25.79910 -24.90186 -24.67696 -23.63353 -21.88850 -21.12796 -20.40223 -19.24412 -19.14888 -18.57313 -17.97078 -17.50133 -17.20387 -16.85447 -16.36722 -16.29937 -16.06523 -15.93336 -15.60228 -15.36778 -15.28277 -15.08979 -14.91954 -14.74576 -14.37594 -14.25887 -14.19032 -14.14153 -13.57878 -13.52068 -13.26385 -13.07729 -12.70323 -12.61218 -12.52786 -12.41995 -12.25470 -12.19508 -12.09272 -11.99344 -11.59150 -11.43006 -11.31242 -11.17020 -10.67098 -10.26646 -8.94214 -8.86618 -8.25773 -7.30270 -3.52012 -1.39118 -1.04023 0.03114 1.31279 1.52777 1.79968 1.94600 2.16843 2.38618 2.58106 2.76956 2.77982 2.87688 2.97061 3.01554 3.04349 3.08474 3.19034 3.31054 3.35769 3.58929 3.86915 3.95353 3.97439 4.04451 4.05975 4.11233 4.13129 4.20864 4.26208 4.29047 4.39604 4.41318 4.50916 4.62383 4.71182 4.80650 4.99759 5.03356 5.07974 5.17037 5.19678 5.28345 5.32851 5.40187 5.43197 5.60044 5.68467 5.69721 6.52833 9.19282 9.51657 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.176 4.176 2 C 0.108 3.892 3 C -0.139 4.139 4 C -0.178 4.178 5 O -0.331 6.331 6 C 0.088 3.912 7 H 0.100 0.900 8 C -0.165 4.165 9 C -0.016 4.016 10 H 0.160 0.840 11 N -0.495 5.495 12 H 0.425 0.575 13 H 0.433 0.567 14 C 0.038 3.962 15 C -0.154 4.154 16 C -0.060 4.060 17 C -0.113 4.113 18 C -0.057 4.057 19 C -0.116 4.116 20 C 0.158 3.842 21 O -0.557 6.557 22 O -0.509 6.509 23 C -0.082 4.082 24 H 0.126 0.874 25 C -0.177 4.177 26 C 0.486 3.514 27 O -0.645 6.645 28 O -0.671 6.671 29 H 0.063 0.937 30 H 0.067 0.933 31 H 0.053 0.947 32 H 0.070 0.930 33 H 0.069 0.931 34 H 0.061 0.939 35 H 0.053 0.947 36 H 0.064 0.936 37 H 0.076 0.924 38 H 0.095 0.905 39 H 0.116 0.884 40 H 0.149 0.851 41 H 0.144 0.856 42 H 0.162 0.838 43 H 0.156 0.844 44 H 0.162 0.838 45 H 0.165 0.835 46 H 0.316 0.684 47 H 0.333 0.667 48 H 0.070 0.930 49 H 0.073 0.927 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -15.571 -12.793 16.090 25.788 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 -0.233 4.233 2 C 0.069 3.931 3 C -0.196 4.196 4 C -0.235 4.235 5 O -0.249 6.249 6 C 0.028 3.972 7 H 0.117 0.883 8 C -0.203 4.203 9 C -0.118 4.118 10 H 0.177 0.823 11 N 0.014 4.986 12 H 0.257 0.743 13 H 0.267 0.733 14 C -0.084 4.084 15 C -0.156 4.156 16 C -0.079 4.079 17 C -0.130 4.130 18 C -0.075 4.075 19 C -0.134 4.134 20 C 0.137 3.863 21 O -0.380 6.380 22 O -0.330 6.330 23 C -0.101 4.101 24 H 0.144 0.856 25 C -0.216 4.216 26 C 0.320 3.680 27 O -0.560 6.560 28 O -0.587 6.587 29 H 0.082 0.918 30 H 0.086 0.914 31 H 0.072 0.928 32 H 0.089 0.911 33 H 0.088 0.912 34 H 0.080 0.920 35 H 0.072 0.928 36 H 0.083 0.917 37 H 0.095 0.905 38 H 0.113 0.887 39 H 0.135 0.865 40 H 0.167 0.833 41 H 0.162 0.838 42 H 0.179 0.821 43 H 0.174 0.826 44 H 0.180 0.820 45 H 0.183 0.817 46 H 0.150 0.850 47 H 0.166 0.834 48 H 0.088 0.912 49 H 0.091 0.909 Dipole moment (debyes) X Y Z Total from point charges -15.537 -11.552 15.521 24.815 hybrid contribution -0.317 -0.460 0.354 0.661 sum -15.854 -12.012 15.875 25.449 Atomic orbital electron populations 1.22509 0.95934 1.01918 1.02944 1.21540 0.92351 0.93603 0.85626 1.21749 1.02912 0.92804 1.02133 1.22452 1.03794 0.99951 0.97343 1.88174 1.73238 1.21022 1.42478 1.23158 0.92045 0.85449 0.96562 0.88263 1.24207 1.00467 0.92835 1.02744 1.25353 1.06557 1.03100 0.76815 0.82266 1.44429 1.16752 1.20210 1.17241 0.74260 0.73283 1.22714 0.89506 1.03730 0.92410 1.19878 1.10113 0.91297 0.94263 1.21384 0.96090 0.92748 0.97647 1.21726 0.97477 1.01478 0.92368 1.21666 0.94550 0.89232 1.02028 1.21757 1.00003 0.98050 0.93549 1.30875 0.97139 0.67942 0.90355 1.94237 1.55865 1.22627 1.65253 1.94106 1.58613 1.16960 1.63370 1.23302 0.92184 0.95506 0.99101 0.85646 1.22880 1.01390 0.98461 0.98896 1.18285 0.83753 0.85655 0.80331 1.90761 1.78228 1.21604 1.65422 1.90758 1.48386 1.72082 1.47459 0.91837 0.91411 0.92771 0.91065 0.91195 0.92006 0.92778 0.91669 0.90471 0.88665 0.86538 0.83340 0.83775 0.82054 0.82649 0.82045 0.81725 0.85000 0.83399 0.91177 0.90868 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 76. 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 -0.18 -0.09 8.31 37.16 0.31 0.22 16 2 C 0.11 0.37 1.12 -90.62 -0.10 0.27 16 3 C -0.14 -0.52 8.84 37.16 0.33 -0.19 16 4 C -0.18 -0.79 8.38 37.16 0.31 -0.48 16 5 O -0.33 -1.51 10.00 -35.23 -0.35 -1.87 16 6 C 0.09 -0.01 2.38 -25.83 -0.06 -0.07 16 7 H 0.10 -0.02 5.40 -51.93 -0.28 -0.30 16 8 C -0.16 0.97 7.26 -25.92 -0.19 0.78 16 9 C -0.02 0.16 3.25 -66.90 -0.22 -0.06 16 10 H 0.16 -1.98 8.04 -51.93 -0.42 -2.40 16 11 N -0.50 6.96 1.78 -107.12 -0.19 6.77 16 12 H 0.43 -7.03 8.71 -39.29 -0.34 -7.37 16 13 H 0.43 -5.48 8.21 -39.29 -0.32 -5.80 16 14 C 0.04 -0.58 5.16 -4.98 -0.03 -0.61 16 15 C -0.15 2.05 5.38 -104.29 -0.56 1.49 16 16 C -0.06 0.83 9.66 -39.63 -0.38 0.45 16 17 C -0.11 1.40 10.04 -39.48 -0.40 1.01 16 18 C -0.06 0.66 10.03 -39.63 -0.40 0.26 16 19 C -0.12 1.19 9.88 -39.25 -0.39 0.80 16 20 C 0.16 -1.56 8.81 -38.73 -0.34 -1.90 16 21 O -0.56 1.19 16.77 -57.73 -0.97 0.23 16 22 O -0.51 0.20 17.89 -57.73 -1.03 -0.84 16 23 C -0.08 0.09 2.77 -89.72 -0.25 -0.15 16 24 H 0.13 0.12 7.67 -51.93 -0.40 -0.28 16 25 C -0.18 -0.76 5.62 -27.88 -0.16 -0.92 16 26 C 0.49 7.49 8.05 36.01 0.29 7.78 16 27 O -0.65 -11.79 16.65 -20.23 -0.34 -12.13 16 28 O -0.67 -14.08 18.00 -20.22 -0.36 -14.44 16 29 H 0.06 0.04 8.14 -51.93 -0.42 -0.38 16 30 H 0.07 0.01 8.14 -51.93 -0.42 -0.42 16 31 H 0.05 -0.05 6.98 -51.93 -0.36 -0.42 16 32 H 0.07 0.42 8.14 -51.93 -0.42 -0.01 16 33 H 0.07 0.14 8.14 -51.93 -0.42 -0.28 16 34 H 0.06 0.20 8.14 -51.93 -0.42 -0.22 16 35 H 0.05 0.18 6.21 -51.93 -0.32 -0.14 16 36 H 0.06 0.18 8.14 -51.93 -0.42 -0.24 16 37 H 0.08 0.64 8.14 -51.93 -0.42 0.22 16 38 H 0.09 -0.69 8.14 -51.93 -0.42 -1.12 16 39 H 0.12 -0.51 7.92 -51.93 -0.41 -0.92 16 40 H 0.15 -2.10 4.84 -51.93 -0.25 -2.35 16 41 H 0.14 -2.64 7.93 -51.92 -0.41 -3.05 16 42 H 0.16 -2.62 8.00 -52.49 -0.42 -3.04 16 43 H 0.16 -2.10 8.06 -52.48 -0.42 -2.53 16 44 H 0.16 -2.08 8.06 -52.48 -0.42 -2.50 16 45 H 0.17 -1.71 8.06 -52.48 -0.42 -2.14 16 46 H 0.32 -2.16 6.81 45.56 0.31 -1.85 16 47 H 0.33 -1.70 8.83 45.56 0.40 -1.30 16 48 H 0.07 0.09 8.14 -51.93 -0.42 -0.34 16 49 H 0.07 0.25 7.85 -51.93 -0.41 -0.15 16 LS Contribution 396.89 15.07 5.98 5.98 Total: 0.00 -38.76 396.89 -8.20 -46.96 By element: Atomic # 1 Polarization: -30.63 SS G_CDS: -8.71 Total: -39.34 kcal Atomic # 6 Polarization: 10.90 SS G_CDS: -2.23 Total: 8.68 kcal Atomic # 7 Polarization: 6.96 SS G_CDS: -0.19 Total: 6.77 kcal Atomic # 8 Polarization: -26.00 SS G_CDS: -3.05 Total: -29.05 kcal Total LS contribution 5.98 Total: 5.98 kcal Total: -38.76 -8.20 -46.96 kcal The number of atoms in the molecule is 49 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. REAL300018555490.mol2 50 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 132.663 kcal (2) G-P(sol) polarization free energy of solvation -38.756 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 93.907 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.200 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.957 kcal (6) G-S(sol) free energy of system = (1) + (5) 85.707 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.36 seconds