Wall clock time and date at job start Mon Jan 13 2020 19:59:01 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 1.21522 * 1 3 3 C 1.48099 * 119.99667 * 2 1 4 4 C 1.39531 * 120.01734 * 144.39181 * 3 2 1 5 5 C 1.37885 * 119.97476 * 179.71989 * 4 3 2 6 6 C 1.39336 * 120.01896 * 0.57020 * 5 4 3 7 Xx 1.57007 * 119.97684 * 179.70035 * 6 5 4 8 7 O 1.42001 * 119.99925 * 179.97438 * 7 6 5 9 8 O 1.42000 * 119.99578 * 359.97438 * 7 6 5 10 9 C 1.39342 * 120.04965 * 359.68326 * 6 5 4 11 10 C 1.37875 * 120.02080 * 0.03834 * 10 6 5 12 11 N 1.34766 * 120.00095 * 180.02562 * 2 1 3 13 12 C 1.46925 * 120.63458 * 174.36538 * 12 2 1 14 13 C 1.53193 * 108.77710 * 233.62992 * 13 12 2 15 14 C 1.53038 * 109.33823 * 305.37768 * 14 13 12 16 15 C 1.53040 * 109.53890 * 61.31690 * 15 14 13 17 16 C 1.52993 * 109.49535 * 178.71374 * 16 15 14 18 17 C 1.50708 * 109.47179 * 184.93343 * 17 16 15 19 18 N 1.32103 * 126.53878 * 269.97917 * 18 17 16 20 19 N 1.28936 * 107.64275 * 180.02562 * 19 18 17 21 20 N 1.28787 * 108.89284 * 359.97438 * 20 19 18 22 21 N 1.28932 * 108.89248 * 0.02562 * 21 20 19 23 22 C 1.46931 * 120.63193 * 354.38455 * 12 2 1 24 23 H 1.07997 * 120.01681 * 359.97438 * 4 3 2 25 24 H 1.07994 * 119.98776 * 180.25570 * 5 4 3 26 25 H 0.96697 * 113.99544 * 179.97438 * 8 7 6 27 26 H 0.96698 * 113.99540 * 179.97438 * 9 7 6 28 27 H 1.07998 * 119.98954 * 180.02562 * 10 6 5 29 28 H 1.07993 * 120.01320 * 180.02562 * 11 10 6 30 29 H 1.08999 * 109.58387 * 353.41655 * 13 12 2 31 30 H 1.08996 * 109.59106 * 113.69655 * 13 12 2 32 31 H 1.09002 * 109.49577 * 65.31474 * 14 13 12 33 32 H 1.09001 * 109.49749 * 185.37611 * 14 13 12 34 33 H 1.08989 * 109.43287 * 301.30799 * 15 14 13 35 34 H 1.09004 * 109.48123 * 181.35145 * 15 14 13 36 35 H 1.08999 * 109.49462 * 58.64929 * 16 15 14 37 36 H 1.09004 * 109.47537 * 64.93566 * 17 16 15 38 37 H 1.09001 * 109.47457 * 304.93402 * 17 16 15 39 38 H 1.09002 * 109.58092 * 6.58445 * 23 12 2 40 39 H 1.08997 * 109.58914 * 246.15871 * 23 12 2 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 1.2152 0.0000 0.0000 3 6 1.9556 1.2826 0.0000 4 6 3.1553 1.3961 0.7034 5 6 3.8469 2.5889 0.6981 6 6 3.3421 3.6842 0.0003 7 8 3.6130 6.1606 -0.7107 8 8 5.3503 5.1575 0.7125 9 6 2.1414 3.5736 -0.6981 10 6 1.4513 2.3800 -0.6988 11 7 1.8891 -1.1671 -0.0005 12 6 3.3529 -1.1863 -0.1247 13 6 3.7373 -2.1086 -1.2859 14 6 3.1068 -3.4861 -1.0691 15 6 1.5825 -3.3528 -1.0414 16 6 0.9523 -4.7346 -0.8567 17 6 -0.5474 -4.6194 -0.9506 18 7 -1.3831 -4.3955 0.0477 19 7 -2.5762 -4.3673 -0.4403 20 7 -2.5118 -4.5659 -1.7112 21 7 -1.2770 -4.7234 -2.0470 22 6 1.1738 -2.4446 0.1226 23 1 3.5442 0.5487 1.2485 24 1 4.7775 2.6757 1.2391 25 1 4.1649 6.9523 -0.6516 26 1 5.7598 6.0316 0.6539 27 1 1.7512 4.4230 -1.2390 28 1 0.5210 2.2942 -1.2405 29 1 3.7160 -0.1780 -0.3233 30 1 3.7933 -1.5575 0.8007 31 1 3.3732 -1.6856 -2.2222 32 1 4.8220 -2.2070 -1.3287 33 1 3.4526 -3.8980 -0.1211 34 1 3.3984 -4.1514 -1.8818 35 1 1.2382 -2.9184 -1.9800 36 1 1.2257 -5.1309 0.1213 37 1 1.3146 -5.4062 -1.6350 38 1 0.0990 -2.2664 0.0871 39 1 1.4363 -2.9209 1.0672 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300019886734.mol2 40 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 19:59:01 Heat of formation + Delta-G solvation = 118.854689 kcal Electronic energy + Delta-G solvation = -26342.890295 eV Core-core repulsion = 22328.145158 eV Total energy + Delta-G solvation = -4014.745138 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 303.147 amu Computer time = 0.97 seconds Orbital eigenvalues (eV) -43.32193 -42.09985 -40.19756 -38.76783 -35.65140 -33.29672 -33.20367 -32.98941 -32.82978 -32.59749 -32.54733 -31.13546 -27.79850 -26.93707 -24.46633 -24.22012 -23.56263 -22.89747 -21.91918 -21.23477 -20.56413 -18.69272 -17.71876 -16.90157 -16.70839 -16.48206 -16.22073 -16.13680 -15.95332 -15.69063 -15.47577 -15.28209 -15.00092 -14.81337 -14.64032 -14.42961 -14.27635 -14.02822 -13.67552 -13.53715 -13.01820 -12.81743 -12.31045 -11.90785 -11.86110 -11.70384 -11.51734 -11.38331 -11.30275 -11.24518 -11.12024 -10.88822 -10.68626 -10.64907 -10.62192 -10.20609 -9.86175 -9.73914 -6.59160 -3.03948 -1.06132 -0.50147 1.22697 1.63206 2.00671 2.18158 2.26260 2.73677 2.98606 3.04306 3.34212 3.35566 3.63789 3.82308 3.84251 4.04878 4.09855 4.13667 4.23316 4.31273 4.38342 4.42761 4.46753 4.50456 4.63700 4.69051 4.74455 4.79288 4.82956 4.91916 4.95323 5.13813 5.18169 5.35054 5.40941 5.46636 5.56431 5.68167 6.06079 6.20838 6.35708 6.39607 6.58201 6.86936 9.07788 Molecular weight = 303.15amu Principal moments of inertia in cm(-1) A = 0.023272 B = 0.003506 C = 0.003201 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1202.868612 B = 7984.015083 C = 8745.058573 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.576 6.576 2 C 0.550 3.450 3 C -0.111 4.111 4 C -0.018 4.018 5 C -0.089 4.089 6 C 0.344 3.656 7 O -0.741 6.741 8 O -0.720 6.720 9 C -0.101 4.101 10 C -0.012 4.012 11 N -0.594 5.594 12 C 0.076 3.924 13 C -0.132 4.132 14 C -0.108 4.108 15 C -0.081 4.081 16 C 0.003 3.997 17 C 0.066 3.934 18 N -0.400 5.400 19 N -0.226 5.226 20 N -0.227 5.227 21 N -0.416 5.416 22 C 0.126 3.874 23 H 0.220 0.780 24 H 0.204 0.796 25 H 0.335 0.665 26 H 0.338 0.662 27 H 0.185 0.815 28 H 0.180 0.820 29 H 0.117 0.883 30 H 0.118 0.882 31 H 0.052 0.948 32 H 0.118 0.882 33 H 0.092 0.908 34 H 0.077 0.923 35 H 0.038 0.962 36 H 0.093 0.907 37 H 0.087 0.913 38 H 0.041 0.959 39 H 0.091 0.909 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 22.431 8.930 3.969 24.468 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 -0.456 6.456 2 C 0.338 3.662 3 C -0.114 4.114 4 C -0.035 4.035 5 C -0.106 4.106 6 C 0.337 3.663 7 O -0.572 6.572 8 O -0.552 6.552 9 C -0.118 4.118 10 C -0.030 4.030 11 N -0.325 5.325 12 C -0.044 4.044 13 C -0.170 4.170 14 C -0.145 4.145 15 C -0.101 4.101 16 C -0.038 4.038 17 C -0.217 4.217 18 N -0.264 5.264 19 N -0.218 5.218 20 N -0.219 5.219 21 N -0.280 5.280 22 C 0.004 3.996 23 H 0.237 0.763 24 H 0.220 0.780 25 H 0.170 0.830 26 H 0.173 0.827 27 H 0.202 0.798 28 H 0.197 0.803 29 H 0.134 0.866 30 H 0.136 0.864 31 H 0.071 0.929 32 H 0.137 0.863 33 H 0.111 0.889 34 H 0.096 0.904 35 H 0.056 0.944 36 H 0.112 0.888 37 H 0.106 0.894 38 H 0.060 0.940 39 H 0.109 0.891 Dipole moment (debyes) X Y Z Total from point charges 19.920 7.650 3.900 21.692 hybrid contribution 0.780 2.071 -0.354 2.241 sum 20.700 9.722 3.546 23.142 Atomic orbital electron populations 1.90917 1.15826 1.87415 1.51421 1.18490 0.86557 0.84302 0.76900 1.20340 0.96496 0.94075 1.00493 1.22022 0.90378 0.94392 0.96739 1.21883 1.04763 0.84974 0.99013 1.28921 0.82922 0.51055 1.03362 1.93449 1.49142 1.34627 1.80000 1.93416 1.51758 1.30759 1.79233 1.21623 0.90632 0.99635 0.99941 1.21324 0.98987 0.85904 0.96799 1.48195 1.09499 1.04680 1.70099 1.22847 0.76599 1.03254 1.01664 1.21955 1.02941 0.94355 0.97714 1.21598 0.90174 0.98454 1.04279 1.21330 0.98156 0.93625 0.97018 1.19744 0.82622 0.97854 1.03616 1.26355 1.00523 1.07762 0.87086 1.74532 0.97157 1.23405 1.31334 1.77877 1.17338 1.22093 1.04472 1.77876 1.13802 1.21594 1.08660 1.74527 0.98877 1.24389 1.30158 1.21529 0.96253 0.82734 0.99092 0.76331 0.77964 0.83027 0.82669 0.79804 0.80314 0.86551 0.86387 0.92934 0.86332 0.88898 0.90428 0.94375 0.88850 0.89418 0.94039 0.89104 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.58 -22.03 16.24 -3.78 -0.06 -22.09 16 2 C 0.55 13.55 7.39 86.86 0.64 14.19 16 3 C -0.11 -1.52 5.29 -20.04 -0.11 -1.63 16 4 C -0.02 -0.10 7.34 22.50 0.17 0.07 16 5 C -0.09 -0.70 9.74 22.45 0.22 -0.48 16 6 C 0.34 5.51 9.79 22.80 0.22 5.73 16 7 O -0.74 -24.46 17.23 -127.47 -2.20 -26.65 16 8 O -0.72 -21.76 17.23 -127.47 -2.20 -23.96 16 9 C -0.10 -1.35 9.74 22.45 0.22 -1.13 16 10 C -0.01 -0.16 9.60 22.50 0.22 0.06 16 11 N -0.59 -12.48 2.97 -822.04 -2.44 -14.92 16 12 C 0.08 0.62 4.78 86.36 0.41 1.03 16 13 C -0.13 -1.30 6.08 30.67 0.19 -1.12 16 14 C -0.11 -1.67 5.17 30.62 0.16 -1.51 16 15 C -0.08 -2.33 2.33 -10.72 -0.02 -2.35 16 16 C 0.00 0.09 5.32 29.85 0.16 0.25 16 17 C 0.07 3.49 6.83 138.59 0.95 4.44 16 18 N -0.40 -23.66 11.95 -51.29 -0.61 -24.28 16 19 N -0.23 -14.69 13.47 37.02 0.50 -14.19 16 20 N -0.23 -14.86 13.47 37.02 0.50 -14.36 16 21 N -0.42 -25.11 12.43 -51.29 -0.64 -25.74 16 22 C 0.13 3.85 5.43 86.36 0.47 4.32 16 23 H 0.22 -0.38 6.05 -2.91 -0.02 -0.40 16 24 H 0.20 1.06 7.75 -2.91 -0.02 1.03 16 25 H 0.33 9.52 8.90 -74.06 -0.66 8.86 16 26 H 0.34 8.87 8.90 -74.06 -0.66 8.21 16 27 H 0.18 2.53 7.75 -2.91 -0.02 2.50 16 28 H 0.18 2.47 8.00 -2.91 -0.02 2.45 16 29 H 0.12 0.31 4.46 -2.39 -0.01 0.30 16 30 H 0.12 0.19 8.05 -2.39 -0.02 0.17 16 31 H 0.05 0.73 8.14 -2.39 -0.02 0.71 16 32 H 0.12 0.37 8.14 -2.39 -0.02 0.35 16 33 H 0.09 1.04 8.14 -2.39 -0.02 1.02 16 34 H 0.08 1.15 8.14 -2.39 -0.02 1.13 16 35 H 0.04 1.37 8.14 -2.39 -0.02 1.35 16 36 H 0.09 2.89 8.14 -2.38 -0.02 2.87 16 37 H 0.09 2.85 8.14 -2.39 -0.02 2.83 16 38 H 0.04 1.85 6.05 -2.39 -0.01 1.83 16 39 H 0.09 2.41 8.14 -2.39 -0.02 2.39 16 Total: -1.00 -101.84 330.86 -4.87 -106.71 By element: Atomic # 1 Polarization: 39.22 SS G_CDS: -1.60 Total: 37.61 kcal Atomic # 6 Polarization: 17.99 SS G_CDS: 3.88 Total: 21.87 kcal Atomic # 7 Polarization: -90.79 SS G_CDS: -2.70 Total: -93.49 kcal Atomic # 8 Polarization: -68.25 SS G_CDS: -4.45 Total: -72.70 kcal Total: -101.84 -4.87 -106.71 kcal The number of atoms in the molecule is 39 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. REAL300019886734.mol2 40 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 225.568 kcal (2) G-P(sol) polarization free energy of solvation -101.844 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 123.724 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.869 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -106.713 kcal (6) G-S(sol) free energy of system = (1) + (5) 118.855 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.97 seconds