Wall clock time and date at job start Mon Jan 13 2020 19:35:30 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 C 2 2 C 1.53005 * 1 3 3 C 1.52998 * 109.18296 * 2 1 4 4 C 1.52596 * 109.32499 * 119.55846 * 2 1 3 5 5 C 1.50453 * 111.17678 * 176.13228 * 4 2 1 6 6 C 1.38098 * 120.25941 * 157.01217 * 5 4 2 7 7 C 1.38254 * 120.15103 * 179.79400 * 6 5 4 8 8 C 1.38969 * 120.48685 * 359.89496 * 7 6 5 9 9 N 1.39887 * 120.09172 * 180.08926 * 8 7 6 10 10 C 1.34771 * 119.99951 * 144.87154 * 9 8 7 11 11 O 1.21559 * 119.99990 * 4.14876 * 10 9 8 12 12 C 1.47829 * 120.00085 * 184.14360 * 10 9 8 13 13 C 1.39601 * 120.10972 * 0.27445 * 12 10 9 14 14 C 1.38017 * 119.99963 * 180.27489 * 13 12 10 15 15 C 1.38208 * 120.22950 * 359.45162 * 14 13 12 16 16 C 1.39024 * 120.22106 * 0.27364 * 15 14 13 17 17 N 1.39838 * 120.00420 * 180.02562 * 16 15 14 18 18 C 1.38287 * 120.00400 * 146.17419 * 17 16 15 19 19 N 1.33230 * 126.72053 * 4.28422 * 18 17 16 20 20 N 1.28925 * 107.50465 * 179.89397 * 19 18 17 21 21 N 1.28708 * 109.21820 * 0.37789 * 20 19 18 22 22 N 1.28922 * 109.21969 * 359.76045 * 21 20 19 23 23 C 1.38622 * 119.99745 * 0.02562 * 16 15 14 24 24 C 1.38886 * 119.82006 * 0.36724 * 8 7 6 25 25 C 1.38726 * 119.43197 * 359.50273 * 24 8 7 26 Xx 1.57615 * 121.00357 * 179.97438 * 25 24 8 27 26 O 1.41996 * 122.03159 * 351.78349 * 26 25 24 28 27 O 1.43314 * 109.32638 * 240.43881 * 2 1 3 29 28 H 1.09007 * 109.46587 * 300.44238 * 1 2 3 30 29 H 1.08996 * 109.46859 * 60.43538 * 1 2 3 31 30 H 1.08996 * 109.47252 * 180.44335 * 1 2 3 32 31 H 1.08995 * 109.46848 * 179.56236 * 3 2 1 33 32 H 1.09003 * 109.47098 * 299.55991 * 3 2 1 34 33 H 1.09000 * 109.46990 * 59.55780 * 3 2 1 35 34 H 1.09000 * 109.13639 * 55.69698 * 4 2 1 36 35 H 1.08993 * 109.09266 * 296.54044 * 4 2 1 37 36 H 1.07998 * 119.92160 * 359.76372 * 6 5 4 38 37 H 1.08004 * 119.75211 * 179.87675 * 7 6 5 39 38 H 0.96997 * 119.99328 * 324.87822 * 9 8 7 40 39 H 1.08002 * 119.99663 * 359.97438 * 13 12 10 41 40 H 1.08000 * 119.88576 * 179.73013 * 14 13 12 42 41 H 1.07994 * 119.89011 * 180.30307 * 15 14 13 43 42 H 0.97008 * 119.99586 * 326.17802 * 17 16 15 44 43 H 1.07996 * 120.11896 * 180.02562 * 23 16 15 45 44 H 1.08002 * 120.28267 * 179.75587 * 24 8 7 46 45 H 0.96704 * 114.00064 * 179.97438 * 27 26 25 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 2.0328 1.4450 0.0000 4 6 2.0350 -0.7104 1.2526 5 6 3.5358 -0.8172 1.2491 6 6 4.2249 -0.9752 2.4354 7 6 5.6037 -1.0774 2.4292 8 6 6.3092 -1.0246 1.2331 9 7 7.7040 -1.1307 1.2363 10 6 8.3339 -1.7651 0.2277 11 8 7.6974 -2.1788 -0.7217 12 6 9.7988 -1.9577 0.2759 13 6 10.5312 -1.4885 1.3678 14 6 11.8995 -1.6645 1.4078 15 6 12.5480 -2.3146 0.3749 16 6 11.8270 -2.7907 -0.7143 17 7 12.4877 -3.4483 -1.7567 18 6 11.8601 -4.4793 -2.4317 19 7 10.6086 -4.9010 -2.2561 20 7 10.4091 -5.8756 -3.0762 21 7 11.4838 -6.0875 -3.7519 22 7 12.3905 -5.2494 -3.3809 23 6 10.4532 -2.6136 -0.7670 24 6 5.6261 -0.8605 0.0350 25 6 4.2425 -0.7613 0.0472 26 8 4.0717 -0.3277 -2.5330 27 8 2.0043 -0.6672 -1.1763 28 1 -0.3633 0.5207 0.8861 29 1 -0.3633 0.5070 -0.8938 30 1 -0.3633 -1.0276 0.0080 31 1 3.1227 1.4505 0.0078 32 1 1.6733 1.9548 -0.8939 33 1 1.6604 1.9593 0.8860 34 1 1.6056 -1.7114 1.2933 35 1 1.7187 -0.1499 2.1322 36 1 3.6856 -1.0185 3.3700 37 1 6.1363 -1.1988 3.3609 38 1 8.2178 -0.7478 1.9644 39 1 10.0277 -0.9834 2.1789 40 1 12.4649 -1.2969 2.2514 41 1 13.6182 -2.4536 0.4141 42 1 13.3863 -3.1813 -2.0063 43 1 9.8912 -2.9830 -1.6120 44 1 6.1673 -0.8146 -0.8986 45 1 3.4627 -0.2317 -3.2780 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300019841815.mol2 46 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 19:35:30 Heat of formation + Delta-G solvation = 201.261011 kcal Electronic energy + Delta-G solvation = -33727.088810 eV Core-core repulsion = 28982.048987 eV Total energy + Delta-G solvation = -4745.039823 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 366.158 amu Computer time = 5.47 seconds Orbital eigenvalues (eV) -41.17115 -40.99556 -39.69970 -38.58857 -37.30102 -35.27897 -34.94891 -32.07119 -31.80218 -31.17460 -30.99882 -30.69250 -30.30208 -29.64817 -27.68363 -27.52454 -26.70855 -24.18237 -23.25794 -22.47167 -21.96375 -21.04349 -20.35088 -19.98860 -19.48368 -18.28856 -17.30559 -16.51760 -16.25472 -16.06935 -15.88056 -15.70218 -15.45037 -14.97462 -14.68285 -14.55617 -14.39645 -14.22194 -14.14911 -13.96919 -13.77643 -13.66880 -13.43427 -12.84144 -12.73342 -12.52633 -12.51009 -12.32583 -12.09718 -11.93367 -11.74142 -11.70730 -11.54793 -11.11095 -10.79544 -10.57800 -10.25781 -10.17820 -10.06670 -9.71592 -9.50651 -9.08507 -8.88377 -8.69780 -8.56444 -8.44479 -8.38846 -8.32042 -6.55655 -5.36147 -1.82096 0.35609 0.54399 1.00748 1.65224 2.54440 2.67318 3.02472 3.73514 3.96252 3.99156 4.01966 4.28751 4.33864 4.47957 4.49757 4.52973 4.58729 4.67717 4.75991 4.88670 4.93494 5.02375 5.11330 5.14837 5.19770 5.32716 5.37343 5.39716 5.44791 5.54830 5.57336 5.58213 5.65640 5.72061 5.73922 5.83559 5.95532 6.03386 6.09256 6.19895 6.41774 6.46285 6.56608 6.63484 6.68398 7.01725 7.04302 7.25734 7.55536 7.90370 7.93983 8.25371 8.35351 8.64410 11.31128 Molecular weight = 366.16amu Principal moments of inertia in cm(-1) A = 0.012690 B = 0.002319 C = 0.002061 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2205.884701 B =12073.603416 C =13580.118776 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.128 4.128 2 C 0.094 3.906 3 C -0.161 4.161 4 C -0.088 4.088 5 C -0.102 4.102 6 C -0.063 4.063 7 C -0.140 4.140 8 C 0.194 3.806 9 N -0.669 5.669 10 C 0.560 3.440 11 O -0.490 6.490 12 C -0.117 4.117 13 C -0.135 4.135 14 C -0.099 4.099 15 C -0.147 4.147 16 C 0.203 3.797 17 N -0.635 5.635 18 C 0.287 3.713 19 N -0.401 5.401 20 N -0.181 5.181 21 N -0.183 5.183 22 N -0.410 5.410 23 C -0.070 4.070 24 C -0.120 4.120 25 C 0.259 3.741 26 O -0.580 6.580 27 O -0.428 6.428 28 H 0.067 0.933 29 H 0.065 0.935 30 H 0.063 0.937 31 H 0.057 0.943 32 H 0.060 0.940 33 H 0.056 0.944 34 H 0.091 0.909 35 H 0.090 0.910 36 H 0.162 0.838 37 H 0.154 0.846 38 H 0.418 0.582 39 H 0.118 0.882 40 H 0.126 0.874 41 H 0.126 0.874 42 H 0.412 0.588 43 H 0.160 0.840 44 H 0.182 0.818 45 H 0.343 0.657 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.198 18.216 22.139 31.157 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 -0.185 4.185 2 C 0.046 3.954 3 C -0.219 4.219 4 C -0.125 4.125 5 C -0.104 4.104 6 C -0.081 4.081 7 C -0.160 4.160 8 C 0.097 3.903 9 N -0.317 5.317 10 C 0.350 3.650 11 O -0.363 6.363 12 C -0.121 4.121 13 C -0.156 4.156 14 C -0.118 4.118 15 C -0.170 4.170 16 C 0.101 3.899 17 N -0.266 5.266 18 C -0.083 4.083 19 N -0.269 5.269 20 N -0.173 5.173 21 N -0.175 5.175 22 N -0.278 5.278 23 C -0.093 4.093 24 C -0.140 4.140 25 C 0.244 3.756 26 O -0.410 6.410 27 O -0.369 6.369 28 H 0.086 0.914 29 H 0.084 0.916 30 H 0.082 0.918 31 H 0.075 0.925 32 H 0.080 0.920 33 H 0.075 0.925 34 H 0.109 0.891 35 H 0.108 0.892 36 H 0.180 0.820 37 H 0.171 0.829 38 H 0.258 0.742 39 H 0.135 0.865 40 H 0.144 0.856 41 H 0.144 0.856 42 H 0.249 0.751 43 H 0.178 0.822 44 H 0.199 0.801 45 H 0.178 0.822 Dipole moment (debyes) X Y Z Total from point charges -12.680 16.718 21.120 29.772 hybrid contribution 0.506 1.050 -0.375 1.224 sum -12.174 17.767 20.745 29.904 Atomic orbital electron populations 1.22141 0.91145 1.02751 1.02478 1.21304 0.92868 0.92425 0.88828 1.22462 1.01454 0.96190 1.01786 1.21435 0.88246 1.02943 0.99901 1.20259 0.99011 1.03182 0.87922 1.20704 0.92918 0.99672 0.94826 1.21261 0.94240 1.02865 0.97682 1.17230 0.83927 0.98532 0.90565 1.43499 1.03615 1.57280 1.27316 1.18695 0.88257 0.76550 0.81461 1.90901 1.66770 1.46754 1.31875 1.19323 0.90728 1.04622 0.97420 1.20899 0.94533 1.02757 0.97425 1.20663 0.93870 0.99143 0.98144 1.21025 1.00356 1.02981 0.92608 1.17572 0.91600 0.92913 0.87780 1.40053 1.17655 1.34281 1.34596 1.22785 0.91299 0.95547 0.98628 1.75108 1.13920 1.13114 1.24750 1.77926 1.20974 1.12254 1.06147 1.77899 0.96187 1.20081 1.23338 1.75083 1.28319 1.08564 1.15852 1.21558 0.93837 0.94693 0.99181 1.21413 0.90633 1.00914 1.01042 1.29414 0.83552 1.01737 0.60852 1.93552 1.24547 1.98178 1.24710 1.95065 1.30851 1.77388 1.33550 0.91419 0.91568 0.91800 0.92454 0.92048 0.92517 0.89081 0.89203 0.82044 0.82871 0.74231 0.86461 0.85560 0.85635 0.75148 0.82219 0.80059 0.82170 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 54. 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 -0.13 -1.09 8.81 37.16 0.33 -0.77 16 2 C 0.09 1.04 1.09 -90.82 -0.10 0.94 16 3 C -0.16 -1.64 8.56 37.16 0.32 -1.32 16 4 C -0.09 -0.72 4.67 -28.21 -0.13 -0.85 16 5 C -0.10 -0.95 5.24 -104.31 -0.55 -1.50 16 6 C -0.06 -0.36 9.72 -39.63 -0.39 -0.75 16 7 C -0.14 -0.87 9.95 -39.31 -0.39 -1.26 16 8 C 0.19 1.98 6.29 -83.67 -0.53 1.45 16 9 N -0.67 -6.72 5.28 -10.70 -0.06 -6.78 16 10 C 0.56 8.64 7.61 -12.34 -0.09 8.55 16 11 O -0.49 -9.97 13.82 5.31 0.07 -9.89 16 12 C -0.12 -1.82 5.87 -104.99 -0.62 -2.44 16 13 C -0.14 -1.51 9.54 -39.15 -0.37 -1.89 16 14 C -0.10 -1.11 10.02 -39.67 -0.40 -1.51 16 15 C -0.15 -2.05 9.96 -39.30 -0.39 -2.44 16 16 C 0.20 3.82 6.38 -83.77 -0.53 3.28 16 17 N -0.64 -13.66 5.48 -11.39 -0.06 -13.72 16 18 C 0.29 8.00 8.81 -321.06 -2.83 5.18 16 19 N -0.40 -12.12 9.76 30.00 0.29 -11.83 16 20 N -0.18 -5.82 13.45 60.35 0.81 -5.01 16 21 N -0.18 -5.84 13.45 60.35 0.81 -5.03 16 22 N -0.41 -12.37 12.48 30.00 0.37 -11.99 16 23 C -0.07 -1.40 8.38 -38.97 -0.33 -1.73 16 24 C -0.12 -1.65 8.50 -39.16 -0.33 -1.99 16 25 C 0.26 3.51 8.11 -38.92 -0.32 3.19 16 26 O -0.58 -11.43 17.84 -57.23 -1.02 -12.45 16 27 O -0.43 -7.13 13.61 -57.23 -0.78 -7.91 16 28 H 0.07 0.39 8.14 -51.93 -0.42 -0.03 16 29 H 0.07 0.60 8.14 -51.93 -0.42 0.18 16 30 H 0.06 0.54 8.14 -51.93 -0.42 0.12 16 31 H 0.06 0.66 6.39 -51.93 -0.33 0.32 16 32 H 0.06 0.67 8.14 -51.93 -0.42 0.25 16 33 H 0.06 0.41 8.14 -51.93 -0.42 -0.01 16 34 H 0.09 0.73 8.14 -51.93 -0.42 0.31 16 35 H 0.09 0.42 8.12 -51.93 -0.42 0.00 16 36 H 0.16 0.31 8.06 -52.49 -0.42 -0.11 16 37 H 0.15 0.42 8.06 -52.48 -0.42 0.00 16 38 H 0.42 2.44 6.86 -40.82 -0.28 2.16 16 39 H 0.12 0.77 6.41 -52.49 -0.34 0.44 16 40 H 0.13 0.96 8.06 -52.49 -0.42 0.54 16 41 H 0.13 1.46 8.06 -52.49 -0.42 1.04 16 42 H 0.41 7.53 8.94 -40.82 -0.36 7.17 16 43 H 0.16 3.97 5.76 -52.49 -0.30 3.67 16 44 H 0.18 3.12 6.23 -52.49 -0.33 2.79 16 45 H 0.34 5.78 9.26 45.56 0.42 6.20 16 LS Contribution 381.74 15.07 5.75 5.75 Total: -1.00 -42.06 381.74 -7.62 -49.68 By element: Atomic # 1 Polarization: 31.18 SS G_CDS: -6.17 Total: 25.01 kcal Atomic # 6 Polarization: 11.80 SS G_CDS: -7.65 Total: 4.15 kcal Atomic # 7 Polarization: -56.52 SS G_CDS: 2.17 Total: -54.35 kcal Atomic # 8 Polarization: -28.52 SS G_CDS: -1.73 Total: -30.25 kcal Total LS contribution 5.75 Total: 5.75 kcal Total: -42.06 -7.62 -49.68 kcal The number of atoms in the molecule is 45 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. REAL300019841815.mol2 46 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 250.942 kcal (2) G-P(sol) polarization free energy of solvation -42.062 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 208.880 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.619 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.681 kcal (6) G-S(sol) free energy of system = (1) + (5) 201.261 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.47 seconds