Wall clock time and date at job start Tue Jan 14 2020 14:01:28 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= -1 * 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 O 2 2 C 1.21917 * 1 3 3 O 1.21925 * 119.99996 * 2 1 4 4 C 1.50708 * 119.99983 * 179.72598 * 2 1 3 5 5 H 1.09001 * 109.46456 * 20.00035 * 4 2 1 6 6 C 1.52996 * 109.46803 * 260.00170 * 4 2 1 7 7 C 1.53005 * 109.46625 * 180.02562 * 6 4 2 8 8 C 1.52999 * 109.47507 * 60.00035 * 7 6 4 9 9 C 1.53001 * 109.46792 * 300.00004 * 8 7 6 10 10 H 1.09003 * 109.47076 * 299.99622 * 9 8 7 11 11 N 1.46497 * 109.47344 * 180.02562 * 9 8 7 12 12 C 1.34772 * 120.00406 * 84.99636 * 11 9 8 13 13 O 1.21585 * 119.99754 * 0.02562 * 12 11 9 14 14 N 1.34777 * 120.00476 * 180.02562 * 12 11 9 15 15 C 1.39943 * 120.00088 * 175.36570 * 14 12 11 16 16 C 1.38844 * 120.07053 * 35.34010 * 15 14 12 17 17 C 1.38137 * 119.92849 * 179.97438 * 16 15 14 18 18 C 1.38257 * 120.06724 * 0.02663 * 17 16 15 19 19 C 1.38302 * 120.14793 * 359.97438 * 18 17 16 20 Xx 1.80997 * 119.97021 * 179.97438 * 19 18 17 21 20 F 8.83843 * 173.09591 * 162.60835 * 11 2 1 22 21 F 1.60996 * 89.99907 * 315.00127 * 20 19 18 23 22 F 1.61001 * 89.99789 * 134.99757 * 20 19 18 24 23 F 1.61005 * 89.99738 * 45.00350 * 20 19 18 25 24 F 1.60999 * 89.99943 * 224.99871 * 20 19 18 26 25 C 1.38099 * 120.06386 * 359.70068 * 19 18 17 27 26 C 1.52998 * 109.46867 * 139.99765 * 4 2 1 28 27 H 1.08995 * 109.47443 * 299.99661 * 6 4 2 29 28 H 1.08996 * 109.47582 * 59.99840 * 6 4 2 30 29 H 1.08996 * 109.46672 * 180.02562 * 7 6 4 31 30 H 1.08992 * 109.46965 * 299.99433 * 7 6 4 32 31 H 1.08999 * 109.47401 * 59.99356 * 8 7 6 33 32 H 1.08992 * 109.47621 * 179.97438 * 8 7 6 34 33 H 0.97009 * 120.00194 * 265.00191 * 11 9 8 35 34 H 0.97004 * 119.99938 * 355.36045 * 14 12 11 36 35 H 1.07997 * 120.03604 * 359.95370 * 16 15 14 37 36 H 1.07998 * 119.96851 * 179.97438 * 17 16 15 38 37 H 1.08005 * 119.92845 * 179.97438 * 18 17 16 39 38 H 1.07993 * 120.03394 * 180.02562 * 26 19 18 40 39 H 1.08996 * 109.47766 * 299.99906 * 27 4 2 41 40 H 1.08995 * 109.47035 * 60.00550 * 27 4 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3052 0.0062 5 1 1.3180 -2.1043 -0.3414 6 6 2.4446 -1.6147 1.4283 7 6 3.2101 -2.9395 1.4345 8 6 4.4222 -2.8325 0.5069 9 6 3.9502 -2.5228 -0.9151 10 1 3.2959 -3.3222 -1.2630 11 7 5.1106 -2.4210 -1.8035 12 6 5.6346 -3.5321 -2.3578 13 8 5.1439 -4.6190 -2.1210 14 7 6.7025 -3.4385 -3.1747 15 6 7.3063 -4.5985 -3.6728 16 6 6.5307 -5.7065 -3.9871 17 6 7.1297 -6.8499 -4.4791 18 6 8.5000 -6.8918 -4.6582 19 6 9.2754 -5.7899 -4.3461 20 9 12.6648 -5.9019 -4.7926 21 9 11.1091 -7.3091 -3.9016 22 9 11.0287 -4.3917 -5.2619 23 9 10.8562 -6.5295 -6.0259 24 9 11.2815 -5.1711 -3.1376 25 6 8.6818 -4.6416 -3.8602 26 6 3.1846 -1.1987 -0.9215 27 1 3.0992 -0.8156 1.7760 28 1 1.5812 -1.6905 2.0893 29 1 3.5459 -3.1602 2.4477 30 1 2.5558 -3.7388 1.0867 31 1 5.0764 -2.0331 0.8547 32 1 4.9678 -3.7760 0.5117 33 1 5.5020 -1.5538 -1.9928 34 1 7.0525 -2.5670 -3.4174 35 1 5.4604 -5.6745 -3.8467 36 1 6.5272 -7.7122 -4.7234 37 1 8.9661 -7.7871 -5.0426 38 1 9.2877 -3.7813 -3.6170 39 1 2.8485 -0.9782 -1.9346 40 1 3.8393 -0.3996 -0.5739 RHF calculation, no. of doubly occupied orbitals= 68 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 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 REAL300013493728.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 14:01:28 Heat of formation + Delta-G solvation = 232.588240 kcal Electronic energy + Delta-G solvation = -33715.777518 eV Core-core repulsion = 27925.994775 eV Total energy + Delta-G solvation = -5789.782744 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 355.122 amu Computer time = 12.70 seconds Orbital eigenvalues (eV) -43.51724 -43.47738 -42.85669 -42.64077 -42.53011 -41.54570 -39.89263 -38.46791 -36.53061 -35.48499 -34.20390 -32.24121 -31.98965 -30.80681 -30.20422 -28.76039 -24.06889 -23.74249 -22.88270 -21.98573 -21.13197 -19.92183 -19.06982 -18.05818 -17.68909 -17.26302 -16.48653 -15.66723 -15.58999 -15.09353 -14.93975 -14.44201 -14.35924 -14.30723 -14.15201 -14.02760 -13.91285 -13.75272 -13.37427 -13.36700 -13.29371 -13.20464 -13.11203 -13.01612 -12.84275 -12.57649 -12.48723 -12.44127 -12.32467 -12.14222 -12.08179 -11.64943 -11.44685 -11.34382 -11.10233 -11.00722 -10.76981 -10.67344 -10.34386 -10.21018 -10.05395 -9.90966 -9.88012 -9.41204 -9.07033 -7.67302 -7.55715 -7.01498 -4.16942 -3.82635 -2.48356 -0.08029 -0.02611 1.87561 2.30543 2.74489 3.36787 3.53430 3.70728 3.85275 4.12703 4.19845 4.58834 4.92667 4.96699 5.01396 5.14422 5.18039 5.24641 5.32390 5.36333 5.62244 5.70602 5.77214 5.78462 5.86801 6.00659 6.10644 6.14428 6.20704 6.27279 6.44882 6.49967 6.65278 6.69073 6.93337 7.00191 7.10645 7.42495 7.99055 10.52847 10.91294 Molecular weight = 355.12amu Principal moments of inertia in cm(-1) A = 0.022905 B = 0.002041 C = 0.002018 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1222.134870 B =13715.141901 C =13872.812901 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.701 6.701 2 C 0.497 3.503 3 O -0.698 6.698 4 C -0.148 4.148 5 H 0.063 0.937 6 C -0.100 4.100 7 C -0.113 4.113 8 C -0.124 4.124 9 C 0.159 3.841 10 H 0.089 0.911 11 N -0.721 5.721 12 C 0.706 3.294 13 O -0.567 6.567 14 N -0.682 5.682 15 C 0.231 3.769 16 C -0.103 4.103 17 C -0.045 4.045 18 C -0.128 4.128 19 C 0.389 3.611 20 F -0.014 7.014 21 F -0.121 7.121 22 F -0.187 7.187 23 F -0.240 7.240 24 F -0.222 7.222 25 C -0.156 4.156 26 C -0.100 4.100 27 H 0.062 0.938 28 H 0.059 0.941 29 H 0.060 0.940 30 H 0.061 0.939 31 H 0.063 0.937 32 H 0.061 0.939 33 H 0.401 0.599 34 H 0.418 0.582 35 H 0.181 0.819 36 H 0.182 0.818 37 H 0.176 0.824 38 H 0.180 0.820 39 H 0.060 0.940 40 H 0.074 0.926 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.136 -16.773 -9.678 25.206 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 -0.617 6.617 2 C 0.333 3.667 3 O -0.614 6.614 4 C -0.170 4.170 5 H 0.081 0.919 6 C -0.138 4.138 7 C -0.152 4.152 8 C -0.163 4.163 9 C 0.055 3.945 10 H 0.107 0.893 11 N -0.373 5.373 12 C 0.406 3.594 13 O -0.444 6.444 14 N -0.330 5.330 15 C 0.132 3.868 16 C -0.123 4.123 17 C -0.063 4.063 18 C -0.147 4.147 19 C 0.380 3.620 20 F -0.014 7.014 21 F -0.120 7.120 22 F -0.185 7.185 23 F -0.237 7.237 24 F -0.219 7.219 25 C -0.177 4.177 26 C -0.138 4.138 27 H 0.080 0.920 28 H 0.078 0.922 29 H 0.078 0.922 30 H 0.080 0.920 31 H 0.081 0.919 32 H 0.079 0.921 33 H 0.236 0.764 34 H 0.255 0.745 35 H 0.198 0.802 36 H 0.199 0.801 37 H 0.194 0.806 38 H 0.197 0.803 39 H 0.079 0.921 40 H 0.092 0.908 Dipole moment (debyes) X Y Z Total from point charges 15.357 -17.281 -9.360 24.941 hybrid contribution 2.106 0.633 -0.374 2.230 sum 17.463 -16.648 -9.733 26.016 Atomic orbital electron populations 1.90631 1.18210 1.90486 1.62350 1.18122 0.86100 0.86208 0.76299 1.90605 1.73987 1.34470 1.62321 1.22296 0.96426 1.03985 0.94248 0.91868 1.21325 0.99390 0.96000 0.97083 1.21520 0.96442 0.98635 0.98552 1.21883 0.98452 1.01376 0.94573 1.21246 0.84526 1.00414 0.88287 0.89255 1.45462 1.34277 1.07666 1.49937 1.15873 0.79519 0.85622 0.78362 1.90938 1.62160 1.25984 1.65269 1.42752 1.32281 1.07702 1.50269 1.16902 0.85587 0.88893 0.95411 1.22084 1.03800 0.91497 0.94892 1.21325 0.88283 0.99706 0.97004 1.21871 0.90368 0.99530 1.02956 1.26132 0.36756 0.95399 1.03674 1.99966 1.29283 1.75014 1.97119 1.99956 1.96887 1.82887 1.32320 1.99915 1.44545 1.76633 1.97418 1.99924 1.95519 1.95936 1.32319 1.99927 1.96678 1.36318 1.88934 1.21258 0.91764 1.00154 1.04510 1.21557 0.97404 0.94349 1.00474 0.91973 0.92198 0.92155 0.92021 0.91854 0.92056 0.76443 0.74495 0.80192 0.80123 0.80631 0.80283 0.92139 0.90755 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 225. 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 -0.70 -24.70 18.00 -20.22 -0.36 -25.06 16 2 C 0.50 15.56 6.99 36.01 0.25 15.82 16 3 O -0.70 -23.58 17.29 -20.23 -0.35 -23.93 16 4 C -0.15 -3.38 2.58 -91.77 -0.24 -3.62 16 5 H 0.06 1.42 8.14 -51.93 -0.42 1.00 16 6 C -0.10 -1.96 5.19 -26.73 -0.14 -2.10 16 7 C -0.11 -1.69 5.92 -26.73 -0.16 -1.85 16 8 C -0.12 -1.69 5.50 -26.73 -0.15 -1.84 16 9 C 0.16 2.22 2.45 -67.96 -0.17 2.05 16 10 H 0.09 1.35 7.57 -51.93 -0.39 0.95 16 11 N -0.72 -7.40 5.08 -58.70 -0.30 -7.69 16 12 C 0.71 6.89 8.37 -86.92 -0.73 6.17 16 13 O -0.57 -7.08 13.45 5.29 0.07 -7.01 16 14 N -0.68 -4.16 5.34 -14.23 -0.08 -4.24 16 15 C 0.23 1.40 6.29 -83.69 -0.53 0.87 16 16 C -0.10 -0.54 8.70 -39.39 -0.34 -0.88 16 17 C -0.04 -0.14 10.04 -39.61 -0.40 -0.54 16 18 C -0.13 -0.66 8.62 -39.55 -0.34 -1.00 16 19 C 0.39 3.19 4.82 -39.61 -0.19 3.00 16 20 F -0.01 -0.22 16.67 2.25 0.04 -0.18 16 21 F -0.12 -1.58 15.31 2.25 0.03 -1.55 16 22 F -0.19 -2.64 15.29 2.25 0.03 -2.60 16 23 F -0.24 -3.33 15.31 2.25 0.03 -3.29 16 24 F -0.22 -3.20 15.32 2.25 0.03 -3.16 16 25 C -0.16 -1.03 8.54 -39.39 -0.34 -1.37 16 26 C -0.10 -1.82 4.39 -26.76 -0.12 -1.94 16 27 H 0.06 1.25 8.14 -51.93 -0.42 0.83 16 28 H 0.06 1.21 8.14 -51.93 -0.42 0.79 16 29 H 0.06 0.79 8.14 -51.93 -0.42 0.37 16 30 H 0.06 0.90 8.14 -51.93 -0.42 0.48 16 31 H 0.06 0.84 8.14 -51.93 -0.42 0.42 16 32 H 0.06 0.81 8.14 -51.93 -0.42 0.38 16 33 H 0.40 3.17 8.62 -40.82 -0.35 2.82 16 34 H 0.42 1.35 8.84 -40.82 -0.36 0.99 16 35 H 0.18 1.13 6.24 -52.49 -0.33 0.80 16 36 H 0.18 -0.06 8.06 -52.49 -0.42 -0.48 16 37 H 0.18 0.72 7.39 -52.48 -0.39 0.33 16 38 H 0.18 1.11 7.39 -52.49 -0.39 0.72 16 39 H 0.06 1.12 8.14 -51.93 -0.42 0.70 16 40 H 0.07 1.41 7.87 -51.93 -0.41 1.00 16 LS Contribution 352.58 15.07 5.31 5.31 Total: -1.00 -43.01 352.58 -5.53 -48.53 By element: Atomic # 1 Polarization: 18.54 SS G_CDS: -6.42 Total: 12.11 kcal Atomic # 6 Polarization: 16.35 SS G_CDS: -3.58 Total: 12.77 kcal Atomic # 7 Polarization: -11.56 SS G_CDS: -0.37 Total: -11.94 kcal Atomic # 8 Polarization: -55.36 SS G_CDS: -0.64 Total: -56.01 kcal Atomic # 9 Polarization: -10.97 SS G_CDS: 0.18 Total: -10.79 kcal Total LS contribution 5.31 Total: 5.31 kcal Total: -43.01 -5.53 -48.53 kcal The number of atoms in the molecule is 40 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. REAL300013493728.mol2 41 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 281.123 kcal (2) G-P(sol) polarization free energy of solvation -43.007 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 238.116 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.527 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.535 kcal (6) G-S(sol) free energy of system = (1) + (5) 232.588 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.70 seconds