Wall clock time and date at job start Thu Jan 16 2020 22:57:43 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 1.22364 * 1 3 3 O 1.22363 * 119.99460 * 2 1 4 4 C 1.47112 * 120.00414 * 179.97438 * 2 1 3 5 5 C 1.38871 * 120.58646 * 353.90293 * 4 2 1 6 6 C 1.39496 * 120.50566 * 180.02562 * 5 4 2 7 7 N 1.39713 * 119.23659 * 179.97438 * 6 5 4 8 8 C 1.46495 * 119.99871 * 0.02562 * 7 6 5 9 9 C 1.50700 * 109.47137 * 180.02562 * 8 7 6 10 10 C 1.38374 * 119.87405 * 269.72476 * 9 8 7 11 11 C 1.37976 * 120.11912 * 179.76374 * 10 9 8 12 12 C 1.39385 * 119.87903 * 0.52901 * 11 10 9 13 Xx 1.56995 * 120.12287 * 179.69913 * 12 11 10 14 13 O 1.42002 * 120.00027 * 180.02562 * 13 12 11 15 14 O 1.42000 * 120.00013 * 0.02787 * 13 12 11 16 15 C 1.39394 * 119.75652 * 359.72021 * 12 11 10 17 16 C 1.37974 * 119.87637 * 0.02562 * 16 12 11 18 17 C 1.37743 * 121.52869 * 359.97357 * 6 5 4 19 18 C 1.40441 * 120.52318 * 0.02785 * 18 6 5 20 19 C 1.40572 * 121.21237 * 180.02562 * 19 18 6 21 20 C 1.36187 * 119.63689 * 179.97438 * 20 19 18 22 21 C 1.39241 * 120.97667 * 0.04508 * 21 20 19 23 22 C 1.36360 * 120.91652 * 359.97224 * 22 21 20 24 23 C 1.39946 * 119.65422 * 0.02562 * 23 22 21 25 24 H 1.08007 * 119.74558 * 359.97438 * 5 4 2 26 25 H 0.97001 * 119.99764 * 180.02562 * 7 6 5 27 26 H 1.09002 * 109.46774 * 299.99693 * 8 7 6 28 27 H 1.09000 * 109.47444 * 59.99843 * 8 7 6 29 28 H 1.08004 * 119.93766 * 0.02562 * 10 9 8 30 29 H 1.08000 * 120.05900 * 180.22857 * 11 10 9 31 30 H 0.96699 * 113.99748 * 180.02562 * 14 13 12 32 31 H 0.96703 * 113.99998 * 179.97438 * 15 13 12 33 32 H 1.07995 * 120.06043 * 180.02562 * 16 12 11 34 33 H 1.07997 * 119.93815 * 180.02562 * 17 16 12 35 34 H 1.07997 * 119.73724 * 180.02562 * 18 6 5 36 35 H 1.08000 * 120.18478 * 359.97438 * 20 19 18 37 36 H 1.08005 * 119.51143 * 180.02562 * 21 20 19 38 37 H 1.07997 * 119.53730 * 180.25898 * 22 21 20 39 38 H 1.08003 * 120.17342 * 179.97438 * 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 1.2236 0.0000 0.0000 3 8 1.8354 1.0597 0.0000 4 6 1.9593 -1.2740 0.0006 5 6 1.2832 -2.4803 0.1281 6 6 1.9825 -3.6873 0.1290 7 7 1.2757 -4.8854 0.2594 8 6 -0.1830 -4.8644 0.3926 9 6 -0.6964 -6.2757 0.5175 10 6 -1.0465 -6.9848 -0.6180 11 6 -1.5124 -8.2790 -0.5098 12 6 -1.6407 -8.8681 0.7469 13 8 -2.3071 -10.9353 2.1587 14 8 -2.5319 -11.0699 -0.2869 15 6 -1.2914 -8.1474 1.8877 16 6 -0.8216 -6.8557 1.7676 17 6 3.3538 -3.7254 0.0042 18 6 4.0912 -2.5375 -0.1280 19 6 5.4909 -2.5595 -0.2568 20 6 6.1740 -1.3882 -0.3836 21 6 5.5067 -0.1661 -0.3867 22 6 4.1499 -0.1084 -0.2634 23 6 3.4157 -1.2924 -0.1312 24 1 0.2078 -2.4839 0.2282 25 1 1.7509 -5.7310 0.2618 26 1 -0.4585 -4.2979 1.2822 27 1 -0.6216 -4.3944 -0.4876 28 1 -0.9508 -6.5258 -1.5909 29 1 -1.7819 -8.8329 -1.3970 30 1 -2.6445 -11.8413 2.1378 31 1 -2.8508 -11.9648 -0.1067 32 1 -1.3885 -8.5991 2.8638 33 1 -0.5503 -6.2965 2.6508 34 1 3.8658 -4.6762 0.0080 35 1 6.0216 -3.5001 -0.2553 36 1 7.2493 -1.4075 -0.4828 37 1 6.0712 0.7484 -0.4928 38 1 3.6446 0.8461 -0.2669 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 REAL300018043473.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 22:57:43 Heat of formation + Delta-G solvation = 22.543358 kcal Electronic energy + Delta-G solvation = -25183.409907 eV Core-core repulsion = 21189.444284 eV Total energy + Delta-G solvation = -3993.965623 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.118 amu Computer time = 0.96 seconds Orbital eigenvalues (eV) -41.30231 -40.92976 -39.24414 -38.40597 -35.49852 -34.97019 -33.24639 -33.13623 -32.86950 -32.56818 -32.49086 -30.35724 -29.31039 -26.47502 -25.00674 -24.25025 -23.37827 -23.01301 -22.27004 -20.60635 -18.48117 -18.14002 -17.67303 -17.03191 -16.97713 -16.33380 -16.17737 -16.03746 -15.86373 -15.70573 -15.53957 -15.27486 -15.10878 -15.09489 -14.78963 -14.68726 -14.39024 -13.92661 -13.89502 -13.77275 -13.28779 -12.75622 -12.72349 -12.29054 -11.96448 -11.86076 -11.33792 -11.24166 -10.74574 -10.71497 -10.70529 -10.31837 -10.25696 -10.23068 -10.21421 -9.64798 -9.02296 -8.01143 -6.61609 -2.91307 -0.75564 -0.37601 -0.35390 0.32297 1.14063 1.82035 2.16586 2.59375 2.83088 3.13322 3.16442 3.21136 3.41607 3.62639 3.66047 3.85102 3.97826 4.22092 4.24281 4.26516 4.33643 4.36120 4.41942 4.50473 4.56829 4.60446 4.65085 4.66963 4.71092 5.02004 5.03457 5.05483 5.08834 5.26485 5.28764 5.44844 5.50685 5.77996 5.86980 5.97489 6.26409 6.36715 6.38377 6.56387 6.90309 7.89255 8.25229 Molecular weight = 309.12amu Principal moments of inertia in cm(-1) A = 0.020712 B = 0.002819 C = 0.002589 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1351.532203 B = 9930.427854 C =10814.283066 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.723 6.723 2 C 0.503 3.497 3 O -0.711 6.711 4 C -0.132 4.132 5 C -0.133 4.133 6 C 0.217 3.783 7 N -0.731 5.731 8 C 0.159 3.841 9 C -0.074 4.074 10 C -0.029 4.029 11 C -0.102 4.102 12 C 0.326 3.674 13 O -0.743 6.743 14 O -0.743 6.743 15 C -0.102 4.102 16 C -0.029 4.029 17 C -0.189 4.189 18 C -0.028 4.028 19 C -0.126 4.126 20 C -0.108 4.108 21 C -0.152 4.152 22 C -0.127 4.127 23 C -0.096 4.096 24 H 0.125 0.875 25 H 0.415 0.585 26 H 0.082 0.918 27 H 0.082 0.918 28 H 0.201 0.799 29 H 0.180 0.820 30 H 0.333 0.667 31 H 0.333 0.667 32 H 0.180 0.820 33 H 0.201 0.799 34 H 0.164 0.836 35 H 0.163 0.837 36 H 0.156 0.844 37 H 0.132 0.868 38 H 0.125 0.875 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.523 -16.841 0.399 17.728 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 -0.642 6.642 2 C 0.343 3.657 3 O -0.629 6.629 4 C -0.135 4.135 5 C -0.153 4.153 6 C 0.114 3.886 7 N -0.364 5.364 8 C 0.035 3.965 9 C -0.074 4.074 10 C -0.047 4.047 11 C -0.120 4.120 12 C 0.320 3.680 13 O -0.575 6.575 14 O -0.575 6.575 15 C -0.120 4.120 16 C -0.047 4.047 17 C -0.213 4.213 18 C -0.028 4.028 19 C -0.144 4.144 20 C -0.126 4.126 21 C -0.170 4.170 22 C -0.145 4.145 23 C -0.098 4.098 24 H 0.143 0.857 25 H 0.253 0.747 26 H 0.101 0.899 27 H 0.101 0.899 28 H 0.218 0.782 29 H 0.197 0.803 30 H 0.168 0.832 31 H 0.168 0.832 32 H 0.197 0.803 33 H 0.218 0.782 34 H 0.181 0.819 35 H 0.181 0.819 36 H 0.174 0.826 37 H 0.150 0.850 38 H 0.142 0.858 Dipole moment (debyes) X Y Z Total from point charges 5.603 -14.999 0.291 16.014 hybrid contribution -1.312 -2.176 0.245 2.552 sum 4.291 -17.175 0.535 17.711 Atomic orbital electron populations 1.90664 1.18918 1.91411 1.63161 1.17317 0.85740 0.86854 0.75768 1.90511 1.73197 1.36486 1.62721 1.22953 0.94149 0.97065 0.99346 1.21048 1.00026 0.90492 1.03774 1.17301 0.91078 0.85584 0.94618 1.44315 1.04814 1.04807 1.82499 1.20284 0.80943 0.91131 1.04111 1.20406 0.97494 0.96264 0.93280 1.21575 0.94365 0.86777 1.01964 1.21912 0.99825 0.93583 0.96643 1.28969 1.01498 0.41926 0.95577 1.93440 1.90369 1.32309 1.41372 1.93441 1.90761 1.32942 1.40345 1.21913 0.98524 0.91518 1.00004 1.21569 0.94952 0.87966 1.00190 1.20694 0.91388 0.97973 1.11263 1.18089 0.94819 0.91412 0.98527 1.21271 0.91466 0.99877 1.01790 1.21191 1.01258 0.91604 0.98505 1.21120 0.93326 0.99623 1.02917 1.22027 0.95601 0.99721 0.97131 1.19243 0.91641 0.94635 1.04244 0.85695 0.74660 0.89940 0.89945 0.78202 0.80291 0.83204 0.83203 0.80290 0.78195 0.81867 0.81927 0.82622 0.85043 0.85800 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 -0.72 -50.89 17.27 17.56 0.30 -50.59 16 2 C 0.50 33.34 7.97 70.15 0.56 33.90 16 3 O -0.71 -50.44 14.45 17.56 0.25 -50.18 16 4 C -0.13 -6.89 6.04 -18.72 -0.11 -7.00 16 5 C -0.13 -5.31 8.82 22.72 0.20 -5.11 16 6 C 0.22 5.99 6.62 38.07 0.25 6.24 16 7 N -0.73 -11.25 5.72 -343.59 -1.96 -13.21 16 8 C 0.16 1.93 5.00 85.63 0.43 2.36 16 9 C -0.07 -0.46 5.26 -19.80 -0.10 -0.56 16 10 C -0.03 -0.15 9.68 22.24 0.22 0.07 16 11 C -0.10 -1.07 9.75 22.48 0.22 -0.85 16 12 C 0.33 5.51 9.80 22.82 0.22 5.74 16 13 O -0.74 -25.62 17.25 -127.47 -2.20 -27.82 16 14 O -0.74 -25.62 17.25 -127.47 -2.20 -27.82 16 15 C -0.10 -1.06 9.75 22.49 0.22 -0.84 16 16 C -0.03 -0.15 9.68 22.24 0.22 0.07 16 17 C -0.19 -5.03 9.55 22.69 0.22 -4.81 16 18 C -0.03 -0.95 5.74 -21.33 -0.12 -1.07 16 19 C -0.13 -3.37 9.77 22.36 0.22 -3.15 16 20 C -0.11 -2.94 9.95 22.03 0.22 -2.73 16 21 C -0.15 -5.35 9.96 22.07 0.22 -5.13 16 22 C -0.13 -5.96 9.27 22.25 0.21 -5.76 16 23 C -0.10 -4.44 5.90 -19.94 -0.12 -4.56 16 24 H 0.13 4.97 6.19 -2.91 -0.02 4.95 16 25 H 0.42 3.88 8.45 -92.71 -0.78 3.10 16 26 H 0.08 1.12 7.84 -2.39 -0.02 1.10 16 27 H 0.08 1.13 7.85 -2.39 -0.02 1.11 16 28 H 0.20 0.11 8.06 -2.91 -0.02 0.09 16 29 H 0.18 1.99 7.77 -2.91 -0.02 1.97 16 30 H 0.33 10.08 8.90 -74.06 -0.66 9.42 16 31 H 0.33 10.09 8.90 -74.06 -0.66 9.43 16 32 H 0.18 1.99 7.77 -2.91 -0.02 1.97 16 33 H 0.20 0.10 8.06 -2.91 -0.02 0.07 16 34 H 0.16 2.77 8.06 -2.91 -0.02 2.75 16 35 H 0.16 2.82 8.06 -2.91 -0.02 2.80 16 36 H 0.16 2.87 8.06 -2.91 -0.02 2.84 16 37 H 0.13 3.96 8.06 -2.91 -0.02 3.93 16 38 H 0.12 6.95 5.02 -2.91 -0.01 6.93 16 Total: -1.00 -105.34 337.49 -5.01 -110.34 By element: Atomic # 1 Polarization: 54.83 SS G_CDS: -2.36 Total: 52.47 kcal Atomic # 6 Polarization: 3.66 SS G_CDS: 3.16 Total: 6.81 kcal Atomic # 7 Polarization: -11.25 SS G_CDS: -1.96 Total: -13.21 kcal Atomic # 8 Polarization: -152.57 SS G_CDS: -3.84 Total: -156.41 kcal Total: -105.34 -5.01 -110.34 kcal The number of atoms in the molecule is 38 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. REAL300018043473.mol2 39 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 132.885 kcal (2) G-P(sol) polarization free energy of solvation -105.335 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 27.550 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.006 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -110.342 kcal (6) G-S(sol) free energy of system = (1) + (5) 22.543 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.97 seconds