Wall clock time and date at job start Mon Jan 13 2020 22:31:30 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 1.52993 * 1 3 3 H 1.09002 * 115.55095 * 2 1 4 4 C 1.52998 * 117.52296 * 214.29686 * 2 1 3 5 5 C 1.52998 * 60.00359 * 252.51784 * 4 2 1 6 6 C 1.50699 * 117.51884 * 107.47614 * 5 4 2 7 7 O 1.21921 * 119.99918 * 200.16838 * 6 5 4 8 8 O 1.21920 * 119.99780 * 20.17275 * 6 5 4 9 9 C 1.50695 * 117.49851 * 252.50885 * 5 4 2 10 10 O 1.21285 * 120.00058 * 84.29719 * 9 5 4 11 11 N 1.34775 * 120.00275 * 264.30078 * 9 5 4 12 12 C 1.46879 * 120.47609 * 175.32871 * 11 9 5 13 13 C 1.53330 * 108.77072 * 235.74144 * 12 11 9 14 14 C 1.52759 * 109.09813 * 307.47174 * 13 12 11 15 15 C 1.53394 * 113.52790 * 188.92896 * 14 13 12 16 16 C 1.53850 * 86.97961 * 89.33237 * 15 14 13 17 17 C 1.52997 * 113.67849 * 139.73378 * 16 15 14 18 Xx 1.57004 * 109.47004 * 87.40180 * 17 16 15 19 18 O 1.42001 * 120.00135 * 150.00557 * 18 17 16 20 19 O 1.42000 * 119.99930 * 329.99551 * 18 17 16 21 20 C 1.53422 * 113.47784 * 286.76839 * 14 13 12 22 21 C 1.52758 * 113.00643 * 57.78086 * 14 13 12 23 22 C 1.46879 * 120.46805 * 355.60183 * 11 9 5 24 23 H 1.08994 * 109.47231 * 274.32948 * 1 2 3 25 24 H 1.08997 * 109.47468 * 34.33383 * 1 2 3 26 25 H 1.09008 * 109.46883 * 154.32980 * 1 2 3 27 26 H 1.09003 * 117.50522 * 145.02498 * 4 2 1 28 27 H 1.09001 * 117.49925 * 0.02562 * 4 2 1 29 28 H 1.09005 * 109.58705 * 355.52131 * 12 11 9 30 29 H 1.08992 * 109.59097 * 115.95158 * 12 11 9 31 30 H 1.08992 * 109.53150 * 187.58246 * 13 12 11 32 31 H 1.09006 * 109.59283 * 67.39243 * 13 12 11 33 32 H 1.08994 * 113.62805 * 203.85506 * 15 14 13 34 33 H 1.09000 * 113.62452 * 334.81057 * 15 14 13 35 34 H 1.08998 * 113.60461 * 270.59338 * 16 15 14 36 35 H 1.08995 * 109.47592 * 207.40189 * 17 16 15 37 36 H 1.09000 * 109.47423 * 327.40393 * 17 16 15 38 37 H 0.96697 * 114.00298 * 179.97438 * 19 18 17 39 38 H 0.96698 * 113.99745 * 179.97438 * 20 18 17 40 39 H 1.09000 * 113.63362 * 25.14081 * 21 14 13 41 40 H 1.08998 * 113.63029 * 156.01702 * 21 14 13 42 41 H 1.08992 * 109.53249 * 182.32970 * 22 14 13 43 42 H 1.08998 * 109.59430 * 62.13518 * 22 14 13 44 43 H 1.09001 * 109.59031 * 244.04183 * 23 11 9 45 44 H 1.09003 * 109.59139 * 4.32300 * 23 11 9 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 1.5299 0.0000 0.0000 3 1 2.0001 0.9834 0.0000 4 6 2.2369 -1.1209 -0.7645 5 6 2.2365 -1.1207 0.7654 6 6 1.3721 -2.1401 1.4616 7 8 1.0406 -1.9676 2.6221 8 8 1.0043 -3.1373 0.8643 9 6 3.5290 -0.7804 1.4616 10 8 3.8297 0.3795 1.6489 11 7 4.3508 -1.7650 1.8759 12 6 5.6588 -1.4459 2.4630 13 6 6.7476 -2.1777 1.6694 14 6 6.3937 -3.6614 1.5865 15 6 7.5175 -4.5273 1.0032 16 6 8.0358 -4.6813 2.4435 17 6 8.5325 -6.0910 2.7705 18 8 10.8977 -7.0983 3.0896 19 8 10.5618 -5.4541 1.2915 20 6 6.5943 -4.4125 2.9091 21 6 5.0316 -3.9153 0.9431 22 6 3.9536 -3.1726 1.7413 23 1 -0.3633 0.0776 1.0247 24 1 -0.3634 0.8486 -0.5796 25 1 -0.3633 -0.9263 -0.4452 26 1 3.1721 -0.8750 -1.2677 27 1 1.6121 -1.8585 -1.2682 28 1 5.8297 -0.3705 2.4118 29 1 5.6823 -1.7726 3.5026 30 1 7.7071 -2.0595 2.1727 31 1 6.8095 -1.7611 0.6640 32 1 7.1663 -5.4606 0.5632 33 1 8.1971 -3.9794 0.3505 34 1 8.7417 -3.9049 2.7387 35 1 8.4218 -6.2766 3.8388 36 1 7.9466 -6.8212 2.2122 37 1 11.8106 -7.1092 2.7709 38 1 11.5024 -5.5995 1.1211 39 1 6.5315 -3.7723 3.7891 40 1 5.9869 -5.3133 2.9965 41 1 4.8188 -4.9842 0.9502 42 1 5.0393 -3.5520 -0.0845 43 1 3.8569 -3.6212 2.7300 44 1 2.9999 -3.2348 1.2172 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300009850813.mol2 45 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 22:31:30 Heat of formation + Delta-G solvation = -36.304274 kcal Electronic energy + Delta-G solvation = -27767.710032 eV Core-core repulsion = 23727.942900 eV Total energy + Delta-G solvation = -4039.767132 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 297.181 amu Computer time = 1.09 seconds Orbital eigenvalues (eV) -41.14349 -39.62396 -37.44903 -36.09421 -35.01998 -32.43815 -31.94231 -31.60213 -31.21269 -31.10848 -28.39930 -27.72604 -26.43833 -24.49377 -23.65982 -22.60511 -21.06862 -20.37485 -19.80826 -18.32486 -17.35557 -16.14787 -16.05884 -15.78100 -15.12519 -14.91296 -14.74789 -14.39479 -14.31434 -14.12020 -13.86510 -13.58587 -13.48084 -13.19040 -13.00148 -12.91800 -12.66513 -12.43249 -12.28318 -12.06852 -11.82831 -11.67214 -11.56929 -11.53188 -11.15893 -10.80909 -10.63793 -10.53619 -10.16310 -9.90290 -9.85286 -9.74508 -9.20887 -9.01933 -8.73118 -8.21999 -7.85819 -7.73551 -7.33359 -5.12486 -1.47936 3.20023 3.40833 3.45574 3.55660 3.74133 3.89535 4.10089 4.29321 4.41448 4.43527 4.79636 4.97542 5.03700 5.11757 5.16619 5.19150 5.25284 5.30562 5.39641 5.53178 5.58130 5.60816 5.67565 5.77506 5.84534 5.86944 5.89532 5.94880 6.02772 6.08625 6.19566 6.30778 6.33473 6.45113 6.49569 6.53184 6.70372 6.77848 7.03275 7.05230 7.69432 7.88259 7.88339 8.78719 10.24211 10.70020 Molecular weight = 297.18amu Principal moments of inertia in cm(-1) A = 0.028728 B = 0.003840 C = 0.003709 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 974.410825 B = 7290.100501 C = 7546.642078 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.117 4.117 2 C -0.114 4.114 3 H 0.103 0.897 4 C -0.142 4.142 5 C -0.220 4.220 6 C 0.540 3.460 7 O -0.678 6.678 8 O -0.681 6.681 9 C 0.576 3.424 10 O -0.559 6.559 11 N -0.605 5.605 12 C 0.111 3.889 13 C -0.110 4.110 14 C -0.075 4.075 15 C -0.116 4.116 16 C -0.170 4.170 17 C 0.392 3.608 18 O -0.749 6.749 19 O -0.709 6.709 20 C -0.098 4.098 21 C -0.114 4.114 22 C 0.088 3.912 23 H 0.061 0.939 24 H 0.052 0.948 25 H 0.060 0.940 26 H 0.082 0.918 27 H 0.106 0.894 28 H 0.091 0.909 29 H 0.062 0.938 30 H 0.076 0.924 31 H 0.075 0.925 32 H 0.092 0.908 33 H 0.086 0.914 34 H 0.139 0.861 35 H 0.137 0.863 36 H 0.138 0.862 37 H 0.323 0.677 38 H 0.324 0.676 39 H 0.097 0.903 40 H 0.100 0.900 41 H 0.077 0.923 42 H 0.073 0.927 43 H 0.061 0.939 44 H 0.131 0.869 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.907 -3.568 -1.077 10.584 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 -0.174 4.174 2 C -0.132 4.132 3 H 0.121 0.879 4 C -0.179 4.179 5 C -0.225 4.225 6 C 0.374 3.626 7 O -0.592 6.592 8 O -0.598 6.598 9 C 0.366 3.634 10 O -0.438 6.438 11 N -0.337 5.337 12 C -0.012 4.012 13 C -0.148 4.148 14 C -0.075 4.075 15 C -0.153 4.153 16 C -0.187 4.187 17 C 0.350 3.650 18 O -0.579 6.579 19 O -0.539 6.539 20 C -0.135 4.135 21 C -0.152 4.152 22 C -0.034 4.034 23 H 0.080 0.920 24 H 0.071 0.929 25 H 0.079 0.921 26 H 0.100 0.900 27 H 0.125 0.875 28 H 0.110 0.890 29 H 0.081 0.919 30 H 0.094 0.906 31 H 0.093 0.907 32 H 0.111 0.889 33 H 0.105 0.895 34 H 0.157 0.843 35 H 0.155 0.845 36 H 0.155 0.845 37 H 0.157 0.843 38 H 0.158 0.842 39 H 0.116 0.884 40 H 0.118 0.882 41 H 0.095 0.905 42 H 0.092 0.908 43 H 0.079 0.921 44 H 0.148 0.852 Dipole moment (debyes) X Y Z Total from point charges 8.316 -3.107 -0.364 8.885 hybrid contribution 2.168 -0.055 -0.434 2.211 sum 10.484 -3.162 -0.798 10.979 Atomic orbital electron populations 1.21294 0.92733 1.01273 1.02135 1.22122 0.95358 0.93689 1.02066 0.87873 1.22945 1.01779 1.01358 0.91866 1.23489 0.97694 1.06055 0.95265 1.16927 0.78371 0.82376 0.84898 1.90689 1.64647 1.82203 1.21644 1.90661 1.63955 1.33188 1.71983 1.19574 0.83279 0.84088 0.76450 1.90554 1.75470 1.19824 1.57969 1.47791 1.17075 1.06899 1.61953 1.21484 0.82278 1.01352 0.96040 1.21739 0.98371 0.92680 1.02032 1.21552 0.96182 0.95156 0.94589 1.23161 0.96809 1.01026 0.94326 1.24079 0.96563 0.96144 1.01946 1.32146 0.33324 0.99131 1.00445 1.93431 1.27613 1.74054 1.62834 1.93472 1.25890 1.70619 1.63928 1.23378 0.87961 1.01706 1.00447 1.21865 0.92426 1.00741 1.00187 1.22249 1.00569 0.79691 1.00903 0.91973 0.92868 0.92082 0.90000 0.87535 0.89028 0.91945 0.90568 0.90677 0.88935 0.89506 0.84297 0.84490 0.84462 0.84297 0.84206 0.88432 0.88195 0.90479 0.90802 0.92064 0.85176 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -2.40 9.21 37.15 0.34 -2.05 16 2 C -0.11 -2.47 5.91 -90.62 -0.54 -3.01 16 3 H 0.10 2.16 7.76 -51.93 -0.40 1.76 16 4 C -0.14 -2.93 9.39 -26.73 -0.25 -3.18 16 5 C -0.22 -5.37 1.78 -156.81 -0.28 -5.65 16 6 C 0.54 15.87 3.96 36.01 0.14 16.01 16 7 O -0.68 -22.51 17.94 -20.23 -0.36 -22.88 16 8 O -0.68 -21.02 16.19 -20.23 -0.33 -21.34 16 9 C 0.58 13.39 7.12 -10.99 -0.08 13.32 16 10 O -0.56 -13.82 15.79 5.55 0.09 -13.73 16 11 N -0.60 -11.46 2.94 -172.68 -0.51 -11.97 16 12 C 0.11 1.61 6.28 -3.66 -0.02 1.59 16 13 C -0.11 -1.18 5.20 -26.68 -0.14 -1.32 16 14 C -0.07 -0.69 0.76 -154.33 -0.12 -0.81 16 15 C -0.12 -0.91 6.70 -26.08 -0.17 -1.08 16 16 C -0.17 -1.03 3.11 -89.74 -0.28 -1.31 16 17 C 0.39 2.15 9.38 37.16 0.35 2.49 16 18 O -0.75 -12.85 17.78 -57.73 -1.03 -13.88 16 19 O -0.71 -11.27 17.00 -57.73 -0.98 -12.25 16 20 C -0.10 -0.60 6.41 -26.07 -0.17 -0.76 16 21 C -0.11 -1.41 5.25 -26.69 -0.14 -1.55 16 22 C 0.09 1.58 5.65 -3.67 -0.02 1.56 16 23 H 0.06 1.39 8.14 -51.93 -0.42 0.96 16 24 H 0.05 0.87 8.14 -51.93 -0.42 0.45 16 25 H 0.06 1.29 7.90 -51.92 -0.41 0.88 16 26 H 0.08 1.48 8.14 -51.93 -0.42 1.06 16 27 H 0.11 2.22 7.73 -51.93 -0.40 1.82 16 28 H 0.09 1.45 7.00 -51.93 -0.36 1.09 16 29 H 0.06 0.81 7.41 -51.93 -0.38 0.42 16 30 H 0.08 0.66 7.30 -51.93 -0.38 0.28 16 31 H 0.07 0.89 8.14 -51.93 -0.42 0.47 16 32 H 0.09 0.61 7.85 -51.93 -0.41 0.20 16 33 H 0.09 0.84 8.09 -51.93 -0.42 0.42 16 34 H 0.14 0.99 7.60 -51.93 -0.39 0.59 16 35 H 0.14 0.30 8.14 -51.93 -0.42 -0.12 16 36 H 0.14 0.29 7.85 -51.93 -0.41 -0.12 16 37 H 0.32 4.96 8.90 45.56 0.41 5.36 16 38 H 0.32 4.72 8.90 45.56 0.41 5.12 16 39 H 0.10 0.59 7.32 -51.93 -0.38 0.21 16 40 H 0.10 0.43 8.04 -51.93 -0.42 0.01 16 41 H 0.08 0.79 8.12 -51.93 -0.42 0.37 16 42 H 0.07 0.98 8.14 -51.93 -0.42 0.56 16 43 H 0.06 1.07 8.05 -51.93 -0.42 0.65 16 44 H 0.13 2.97 3.46 -51.93 -0.18 2.79 16 LS Contribution 351.89 15.07 5.30 5.30 Total: -1.00 -44.55 351.89 -6.70 -51.25 By element: Atomic # 1 Polarization: 32.76 SS G_CDS: -7.51 Total: 25.24 kcal Atomic # 6 Polarization: 15.62 SS G_CDS: -1.37 Total: 14.25 kcal Atomic # 7 Polarization: -11.46 SS G_CDS: -0.51 Total: -11.97 kcal Atomic # 8 Polarization: -81.46 SS G_CDS: -2.61 Total: -84.07 kcal Total LS contribution 5.30 Total: 5.30 kcal Total: -44.55 -6.70 -51.25 kcal The number of atoms in the molecule is 44 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. REAL300009850813.mol2 45 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 14.946 kcal (2) G-P(sol) polarization free energy of solvation -44.548 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -29.602 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.702 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.250 kcal (6) G-S(sol) free energy of system = (1) + (5) -36.304 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.09 seconds