Wall clock time and date at job start Mon Jan 13 2020 22:05:20 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 1.52997 * 1 3 3 C 1.53002 * 109.46949 * 2 1 4 4 C 1.50703 * 109.47069 * 240.00295 * 2 1 3 5 5 O 1.21924 * 119.99611 * 240.00070 * 4 2 1 6 6 O 1.21921 * 120.00077 * 59.99409 * 4 2 1 7 7 C 1.50698 * 109.47394 * 119.99873 * 2 1 3 8 8 C 1.38356 * 119.85736 * 179.97438 * 7 2 1 9 9 C 1.37956 * 120.15021 * 180.02562 * 8 7 2 10 10 C 1.39573 * 119.84874 * 359.97438 * 9 8 7 11 11 C 1.47843 * 120.14456 * 179.97438 * 10 9 8 12 12 O 1.21557 * 119.99691 * 321.55287 * 11 10 9 13 13 N 1.34775 * 120.00561 * 141.55691 * 11 10 9 14 14 C 1.47610 * 118.64362 * 186.65931 * 13 11 10 15 15 C 1.53951 * 112.14040 * 222.13205 * 14 13 11 16 16 C 1.50881 * 110.09620 * 40.56409 * 15 14 13 17 17 C 1.52567 * 109.36200 * 268.11298 * 16 15 14 18 Xx 1.57000 * 108.51050 * 206.26059 * 17 16 15 19 18 O 1.42005 * 119.99507 * 150.00144 * 18 17 16 20 19 O 1.41997 * 120.00581 * 330.00749 * 18 17 16 21 20 C 1.47102 * 114.32203 * 85.01599 * 17 16 15 22 21 C 1.44575 * 118.64035 * 6.64100 * 13 11 10 23 22 C 1.39579 * 119.71503 * 0.24816 * 10 9 8 24 23 C 1.37963 * 119.84827 * 359.51667 * 23 10 9 25 24 H 1.09008 * 109.46762 * 300.00078 * 1 2 3 26 25 H 1.08993 * 109.47473 * 59.99693 * 1 2 3 27 26 H 1.09000 * 109.47190 * 180.02562 * 1 2 3 28 27 H 1.09006 * 109.47021 * 179.97438 * 3 2 1 29 28 H 1.09001 * 109.47529 * 299.99819 * 3 2 1 30 29 H 1.09000 * 109.47110 * 60.00311 * 3 2 1 31 30 H 1.08010 * 119.92583 * 0.02728 * 8 7 2 32 31 H 1.07997 * 120.07727 * 179.97438 * 9 8 7 33 32 H 1.08999 * 108.94317 * 101.44618 * 14 13 11 34 33 H 1.08994 * 108.87637 * 342.77049 * 14 13 11 35 34 H 1.09001 * 109.36431 * 280.37735 * 15 14 13 36 35 H 1.08999 * 109.26247 * 160.69752 * 15 14 13 37 36 H 1.09002 * 109.48442 * 148.14769 * 16 15 14 38 37 H 1.08994 * 109.50768 * 28.09729 * 16 15 14 39 38 H 1.08992 * 108.51623 * 323.91899 * 17 16 15 40 39 H 0.96700 * 114.00137 * 0.02562 * 19 18 17 41 40 H 0.96701 * 114.00260 * 179.97438 * 20 18 17 42 41 H 1.09004 * 109.32952 * 57.45150 * 21 17 16 43 42 H 1.08998 * 109.32561 * 176.93249 * 21 17 16 44 43 H 1.09003 * 109.44853 * 209.30904 * 22 13 11 45 44 H 1.08999 * 109.45253 * 329.23425 * 22 13 11 46 45 H 1.07993 * 120.07621 * 179.73129 * 23 10 9 47 46 H 1.08003 * 119.92534 * 180.23339 * 24 23 10 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 2.0399 1.4425 0.0000 4 6 2.0323 -0.7104 -1.2305 5 8 2.7332 -1.7017 -1.1186 6 8 1.7377 -0.2938 -2.3378 7 6 2.0324 -0.7104 1.2304 8 6 3.3933 -0.8355 1.4461 9 6 3.8598 -1.4851 2.5702 10 6 2.9555 -2.0162 3.4912 11 6 3.4483 -2.7141 4.6978 12 8 4.4275 -3.4309 4.6279 13 7 2.8119 -2.5556 5.8752 14 6 3.4122 -3.1438 7.0887 15 6 2.3594 -3.8135 7.9906 16 6 1.3564 -4.5626 7.1484 17 6 0.1796 -3.6459 6.8282 18 8 -2.3818 -4.0285 6.8847 19 8 -0.9485 -5.8430 6.0465 20 6 0.3851 -2.7841 5.6539 21 6 1.5698 -1.8161 5.8975 22 6 1.5839 -1.8906 3.2653 23 6 1.1306 -1.2343 2.1396 24 1 -0.3633 0.5139 0.8901 25 1 -0.3634 0.5138 -0.8899 26 1 -0.3633 -1.0277 0.0005 27 1 3.1300 1.4425 0.0005 28 1 1.6766 1.9564 -0.8900 29 1 1.6766 1.9563 0.8900 30 1 4.0920 -0.4237 0.7328 31 1 4.9224 -1.5824 2.7372 32 1 3.9126 -2.3569 7.6530 33 1 4.1495 -3.8895 6.7916 34 1 1.8438 -3.0497 8.5728 35 1 2.8556 -4.5097 8.6667 36 1 0.9996 -5.4342 7.6973 37 1 1.8289 -4.8855 6.2208 38 1 -0.0088 -3.0097 7.6929 39 1 -2.3778 -3.1297 7.2414 40 1 -1.7855 -6.3126 5.9284 41 1 0.5994 -3.4048 4.7839 42 1 -0.5203 -2.2064 5.4676 43 1 1.4514 -1.3347 6.8683 44 1 1.5853 -1.0569 5.1157 45 1 0.8790 -2.3031 3.9719 46 1 0.0695 -1.1332 1.9655 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300009850735.mol2 47 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 22:05:20 Heat of formation + Delta-G solvation = -38.839432 kcal Electronic energy + Delta-G solvation = -30658.995101 eV Core-core repulsion = 26362.665755 eV Total energy + Delta-G solvation = -4296.329346 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 321.181 amu Computer time = 3.04 seconds Orbital eigenvalues (eV) -41.37273 -39.25002 -38.17423 -37.08685 -34.75842 -34.08605 -33.51483 -32.31752 -31.66115 -31.40587 -30.66552 -29.61323 -27.64813 -26.70661 -26.00810 -24.08814 -22.74714 -22.24216 -21.17643 -20.82008 -19.49030 -17.81322 -17.59416 -16.99767 -16.43774 -15.71336 -15.64871 -14.96984 -14.75102 -14.71537 -14.42922 -14.28104 -14.12144 -13.77669 -13.69251 -13.67753 -13.43150 -13.21444 -12.85927 -12.79731 -12.67716 -12.51810 -12.15659 -12.04192 -11.84459 -11.72925 -11.68443 -11.54818 -11.44911 -11.27346 -10.81191 -10.29739 -10.08771 -10.03751 -9.92771 -9.72249 -9.39052 -8.62592 -8.55735 -8.40259 -7.59386 -7.53910 -6.98826 -5.29040 -1.42430 1.22878 1.77298 2.36925 2.67107 3.29234 3.52870 3.63014 3.81182 3.96948 4.13652 4.15771 4.28113 4.37100 4.43279 4.71943 4.83098 4.93559 5.04545 5.11159 5.12743 5.21740 5.25609 5.29818 5.33854 5.38886 5.46063 5.76209 5.82055 5.86621 5.91665 6.00947 6.12365 6.25845 6.29116 6.38339 6.45559 6.54502 6.59203 6.62380 6.81058 6.87421 6.96466 7.02606 7.28373 7.33670 7.51595 7.84161 7.84670 10.50198 10.89599 Molecular weight = 321.18amu Principal moments of inertia in cm(-1) A = 0.015124 B = 0.003981 C = 0.003489 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1850.896503 B = 7032.582717 C = 8022.221360 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.122 4.122 2 C -0.116 4.116 3 C -0.115 4.115 4 C 0.507 3.493 5 O -0.684 6.684 6 O -0.690 6.690 7 C 0.012 3.988 8 C -0.087 4.087 9 C -0.064 4.064 10 C -0.167 4.167 11 C 0.569 3.431 12 O -0.522 6.522 13 N -0.620 5.620 14 C 0.101 3.899 15 C -0.122 4.122 16 C -0.159 4.159 17 C 0.335 3.665 18 O -0.734 6.734 19 O -0.638 6.638 20 C -0.225 4.225 21 C 0.128 3.872 22 C -0.133 4.133 23 C -0.137 4.137 24 H 0.044 0.956 25 H 0.061 0.939 26 H 0.049 0.951 27 H 0.048 0.952 28 H 0.062 0.938 29 H 0.042 0.958 30 H 0.126 0.874 31 H 0.124 0.876 32 H 0.078 0.922 33 H 0.104 0.896 34 H 0.079 0.921 35 H 0.110 0.890 36 H 0.123 0.877 37 H 0.104 0.896 38 H 0.129 0.871 39 H 0.295 0.705 40 H 0.340 0.660 41 H 0.127 0.873 42 H 0.130 0.870 43 H 0.096 0.904 44 H 0.137 0.863 45 H 0.143 0.857 46 H 0.129 0.871 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.344 3.734 25.348 25.657 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 -0.180 4.180 2 C -0.118 4.118 3 C -0.172 4.172 4 C 0.341 3.659 5 O -0.599 6.599 6 O -0.606 6.606 7 C 0.011 3.989 8 C -0.105 4.105 9 C -0.083 4.083 10 C -0.170 4.170 11 C 0.360 3.640 12 O -0.397 6.397 13 N -0.354 5.354 14 C -0.021 4.021 15 C -0.160 4.160 16 C -0.195 4.195 17 C 0.308 3.692 18 O -0.556 6.556 19 O -0.470 6.470 20 C -0.263 4.263 21 C 0.003 3.997 22 C -0.150 4.150 23 C -0.155 4.155 24 H 0.063 0.937 25 H 0.080 0.920 26 H 0.069 0.931 27 H 0.067 0.933 28 H 0.081 0.919 29 H 0.061 0.939 30 H 0.144 0.856 31 H 0.142 0.858 32 H 0.096 0.904 33 H 0.122 0.878 34 H 0.098 0.902 35 H 0.129 0.871 36 H 0.141 0.859 37 H 0.123 0.877 38 H 0.147 0.853 39 H 0.125 0.875 40 H 0.175 0.825 41 H 0.144 0.856 42 H 0.148 0.852 43 H 0.114 0.886 44 H 0.155 0.845 45 H 0.160 0.840 46 H 0.146 0.854 Dipole moment (debyes) X Y Z Total from point charges 2.682 2.787 24.798 25.098 hybrid contribution -1.385 -0.107 0.158 1.398 sum 1.297 2.680 24.955 25.132 Atomic orbital electron populations 1.21645 0.94358 1.01108 1.00841 1.21142 0.96600 0.96856 0.97239 1.21547 1.00400 0.94434 1.00839 1.17880 0.79716 0.82896 0.85433 1.90671 1.47187 1.32321 1.89742 1.90635 1.68063 1.73654 1.28243 1.20092 0.93201 0.92640 0.92932 1.20937 0.95759 0.98363 0.95410 1.21030 0.98905 0.95640 0.92717 1.19446 0.94467 1.06402 0.96703 1.18742 0.82439 0.80064 0.82714 1.90777 1.26761 1.37219 1.84985 1.47795 1.23670 1.55504 1.08400 1.22041 0.95854 0.99301 0.84859 1.21756 0.95793 1.00765 0.97636 1.22041 0.91406 1.01191 1.04888 1.30308 0.60879 0.79670 0.98346 1.94111 1.43514 1.29377 1.88615 1.93386 1.25861 1.36538 1.91234 1.23016 1.02813 0.99913 1.00516 1.21921 0.79523 0.91782 1.06439 1.22161 0.94430 0.99261 0.99167 1.21149 1.00188 0.99904 0.94219 0.93679 0.91961 0.93145 0.93295 0.91855 0.93927 0.85601 0.85847 0.90384 0.87799 0.90237 0.87129 0.85884 0.87730 0.85349 0.87511 0.82466 0.85566 0.85226 0.88590 0.84522 0.84006 0.85354 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 27. 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 -0.12 -2.47 7.04 37.16 0.26 -2.21 16 2 C -0.12 -2.69 0.77 -156.81 -0.12 -2.81 16 3 C -0.11 -2.30 8.20 37.16 0.30 -1.99 16 4 C 0.51 15.80 6.58 36.01 0.24 16.04 16 5 O -0.68 -23.39 15.99 -20.23 -0.32 -23.72 16 6 O -0.69 -23.79 17.67 -20.23 -0.36 -24.14 16 7 C 0.01 0.24 4.39 -104.53 -0.46 -0.22 16 8 C -0.09 -1.75 7.90 -39.64 -0.31 -2.06 16 9 C -0.06 -1.11 9.63 -39.19 -0.38 -1.48 16 10 C -0.17 -2.49 5.24 -104.97 -0.55 -3.04 16 11 C 0.57 7.35 7.31 -12.33 -0.09 7.26 16 12 O -0.52 -8.56 16.17 5.32 0.09 -8.48 16 13 N -0.62 -4.65 2.24 -173.62 -0.39 -5.04 16 14 C 0.10 0.50 6.14 -2.94 -0.02 0.48 16 15 C -0.12 -0.28 5.71 -27.30 -0.16 -0.43 16 16 C -0.16 -0.93 4.61 -28.02 -0.13 -1.06 16 17 C 0.34 2.13 4.65 -29.78 -0.14 1.99 16 18 O -0.73 -13.01 17.84 -57.73 -1.03 -14.04 16 19 O -0.64 -11.26 16.84 -57.73 -0.97 -12.23 16 20 C -0.23 -1.38 4.08 -28.55 -0.12 -1.49 16 21 C 0.13 0.60 4.94 -4.06 -0.02 0.58 16 22 C -0.13 -1.83 7.29 -39.18 -0.29 -2.11 16 23 C -0.14 -2.30 8.96 -39.64 -0.36 -2.66 16 24 H 0.04 0.72 7.50 -51.92 -0.39 0.33 16 25 H 0.06 1.30 8.09 -51.93 -0.42 0.88 16 26 H 0.05 1.03 7.51 -51.93 -0.39 0.64 16 27 H 0.05 0.96 7.38 -51.93 -0.38 0.58 16 28 H 0.06 1.31 8.09 -51.93 -0.42 0.89 16 29 H 0.04 0.69 8.14 -51.93 -0.42 0.27 16 30 H 0.13 2.69 7.50 -52.48 -0.39 2.29 16 31 H 0.12 1.98 8.05 -52.49 -0.42 1.55 16 32 H 0.08 0.26 8.14 -51.93 -0.42 -0.16 16 33 H 0.10 0.75 6.90 -51.93 -0.36 0.39 16 34 H 0.08 -0.02 7.32 -51.93 -0.38 -0.40 16 35 H 0.11 0.11 8.14 -51.93 -0.42 -0.31 16 36 H 0.12 0.83 7.91 -51.93 -0.41 0.42 16 37 H 0.10 0.89 7.48 -51.93 -0.39 0.50 16 38 H 0.13 0.23 7.35 -51.93 -0.38 -0.15 16 39 H 0.30 3.77 9.01 45.56 0.41 4.18 16 40 H 0.34 5.80 9.20 45.56 0.42 6.22 16 41 H 0.13 1.17 6.31 -51.93 -0.33 0.85 16 42 H 0.13 0.63 8.14 -51.93 -0.42 0.21 16 43 H 0.10 0.06 8.06 -51.93 -0.42 -0.35 16 44 H 0.14 0.79 5.15 -51.93 -0.27 0.52 16 45 H 0.14 1.45 2.21 -52.50 -0.12 1.34 16 46 H 0.13 1.96 5.87 -52.48 -0.31 1.65 16 LS Contribution 359.62 15.07 5.42 5.42 Total: -1.00 -48.19 359.62 -6.93 -55.12 By element: Atomic # 1 Polarization: 29.36 SS G_CDS: -7.04 Total: 22.33 kcal Atomic # 6 Polarization: 7.12 SS G_CDS: -2.33 Total: 4.79 kcal Atomic # 7 Polarization: -4.65 SS G_CDS: -0.39 Total: -5.04 kcal Atomic # 8 Polarization: -80.02 SS G_CDS: -2.60 Total: -82.61 kcal Total LS contribution 5.42 Total: 5.42 kcal Total: -48.19 -6.93 -55.12 kcal The number of atoms in the molecule is 46 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. REAL300009850735.mol2 47 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 16.279 kcal (2) G-P(sol) polarization free energy of solvation -48.190 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -31.911 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.929 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.118 kcal (6) G-S(sol) free energy of system = (1) + (5) -38.839 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.04 seconds