Wall clock time and date at job start Thu Jan 16 2020 22:41:07 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 1.53003 * 1 3 3 C 1.53000 * 109.46773 * 2 1 4 4 C 1.50699 * 109.47478 * 239.99546 * 2 1 3 5 5 O 1.21924 * 119.99476 * 30.00346 * 4 2 1 6 6 O 1.21913 * 120.00121 * 209.99838 * 4 2 1 7 7 C 1.50704 * 109.46960 * 119.99662 * 2 1 3 8 8 C 1.38284 * 119.92208 * 180.02562 * 7 2 1 9 9 C 1.38105 * 120.07205 * 180.02562 * 8 7 2 10 10 C 1.38915 * 119.92799 * 359.97438 * 9 8 7 11 11 N 1.39666 * 120.07686 * 179.72641 * 10 9 8 12 12 C 1.46503 * 120.00126 * 180.02562 * 11 10 9 13 13 C 1.50694 * 109.47216 * 179.97438 * 12 11 10 14 14 C 1.38370 * 119.88021 * 269.72015 * 13 12 11 15 15 C 1.37980 * 120.12357 * 179.76423 * 14 13 12 16 16 C 1.39387 * 119.87510 * 0.53413 * 15 14 13 17 Xx 1.57001 * 120.11997 * 179.69899 * 16 15 14 18 17 O 1.42003 * 119.99870 * 180.02562 * 17 16 15 19 18 O 1.41999 * 119.99870 * 0.02562 * 17 16 15 20 19 C 1.39393 * 119.75853 * 359.72472 * 16 15 14 21 20 C 1.37971 * 119.87690 * 359.97438 * 20 16 15 22 21 C 1.38912 * 119.84585 * 0.02562 * 10 9 8 23 22 C 1.38103 * 119.93079 * 359.97438 * 22 10 9 24 23 H 1.08997 * 109.47123 * 300.00067 * 1 2 3 25 24 H 1.08996 * 109.47085 * 60.00365 * 1 2 3 26 25 H 1.09001 * 109.47025 * 180.02562 * 1 2 3 27 26 H 1.09003 * 109.47080 * 179.97438 * 3 2 1 28 27 H 1.08996 * 109.47017 * 299.99677 * 3 2 1 29 28 H 1.08997 * 109.47350 * 60.00072 * 3 2 1 30 29 H 1.07992 * 119.96794 * 0.03996 * 8 7 2 31 30 H 1.07996 * 120.04076 * 179.97438 * 9 8 7 32 31 H 0.97002 * 120.00635 * 359.97438 * 11 10 9 33 32 H 1.08999 * 109.47036 * 300.00237 * 12 11 10 34 33 H 1.09004 * 109.47408 * 59.99921 * 12 11 10 35 34 H 1.07998 * 119.93676 * 0.02562 * 14 13 12 36 35 H 1.08001 * 120.05667 * 180.23567 * 15 14 13 37 36 H 0.96696 * 113.99690 * 180.02562 * 18 17 16 38 37 H 0.96705 * 113.99780 * 179.97438 * 19 17 16 39 38 H 1.07995 * 120.05998 * 180.02562 * 20 16 15 40 39 H 1.07994 * 119.93939 * 180.02562 * 21 20 16 41 40 H 1.08007 * 120.03675 * 179.97438 * 22 10 9 42 41 H 1.07993 * 119.96688 * 179.97438 * 23 22 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 2.0324 -0.7105 -1.2304 5 8 1.3735 -0.6930 -2.2561 6 8 3.0977 -1.3026 -1.2001 7 6 2.0323 -0.7104 1.2305 8 6 3.3922 -0.8353 1.4481 9 6 3.8559 -1.4861 2.5744 10 6 2.9546 -2.0151 3.4897 11 7 3.4202 -2.6789 4.6269 12 6 2.4682 -3.2366 5.5907 13 6 3.2216 -3.8958 6.7171 14 6 3.5570 -5.2354 6.6309 15 6 4.2511 -5.8429 7.6571 16 6 4.6047 -5.1072 8.7870 17 8 5.7467 -5.0426 11.1113 18 8 5.7386 -7.1677 9.8730 19 6 4.2595 -3.7593 8.8709 20 6 3.5709 -3.1605 7.8361 21 6 1.5893 -1.8877 3.2679 22 6 1.1323 -1.2357 2.1395 23 1 -0.3633 0.5138 0.8900 24 1 -0.3633 0.5138 -0.8900 25 1 -0.3633 -1.0277 0.0005 26 1 3.1300 1.4426 0.0005 27 1 1.6766 1.9563 -0.8900 28 1 1.6766 1.9564 0.8900 29 1 4.0924 -0.4234 0.7366 30 1 4.9181 -1.5838 2.7436 31 1 4.3738 -2.7714 4.7783 32 1 1.8443 -2.4367 5.9896 33 1 1.8387 -3.9750 5.0941 34 1 3.2787 -5.8056 5.7569 35 1 4.5157 -6.8877 7.5870 36 1 6.2267 -5.5508 11.7794 37 1 6.2193 -7.5012 10.6430 38 1 4.5313 -3.1846 9.7439 39 1 3.3033 -2.1162 7.8998 40 1 0.8858 -2.2982 3.9773 41 1 0.0709 -1.1367 1.9664 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300017999860.mol2 42 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 22:41:07 Heat of formation + Delta-G solvation = 34.941404 kcal Electronic energy + Delta-G solvation = -24956.302436 eV Core-core repulsion = 21036.477616 eV Total energy + Delta-G solvation = -3919.824820 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.150 amu Computer time = 4.51 seconds Orbital eigenvalues (eV) -40.54619 -39.32258 -37.52482 -35.68194 -33.51754 -32.31495 -32.30967 -32.22662 -31.67874 -31.53488 -30.39865 -27.89751 -26.53039 -25.55636 -23.74097 -22.74556 -22.33090 -21.11850 -20.45500 -17.65859 -17.18835 -16.62527 -16.44865 -15.75414 -15.57926 -14.96274 -14.72998 -14.70901 -14.28535 -14.21817 -13.98874 -13.84399 -13.81789 -13.60288 -13.03600 -12.86564 -12.64658 -12.44476 -12.30141 -11.97037 -11.71732 -11.36109 -11.32564 -11.06689 -10.65311 -10.44374 -10.33699 -10.23105 -10.11256 -9.92013 -9.83141 -9.59876 -9.19553 -8.29287 -7.52496 -7.43271 -7.19492 -6.63546 -5.54987 -2.31034 -0.10557 0.12123 2.07015 2.21674 2.40286 3.47765 3.53134 3.72234 3.82719 3.97520 4.09184 4.50330 4.64103 4.88925 4.96536 4.97739 5.15867 5.21053 5.37874 5.46023 5.47282 5.52765 5.53682 5.77116 5.92557 6.02330 6.14509 6.21982 6.31913 6.37568 6.42309 6.64051 6.66415 6.74242 6.77282 6.88370 7.06264 7.20954 7.23206 7.26506 7.35591 7.41309 7.64576 7.65175 7.88146 10.63534 11.04243 Molecular weight = 301.15amu Principal moments of inertia in cm(-1) A = 0.035117 B = 0.002443 C = 0.002411 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 797.149832 B =11458.066554 C =11609.952228 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.115 4.115 2 C -0.103 4.103 3 C -0.115 4.115 4 C 0.507 3.493 5 O -0.696 6.696 6 O -0.689 6.689 7 C -0.079 4.079 8 C -0.033 4.033 9 C -0.194 4.194 10 C 0.187 3.813 11 N -0.755 5.755 12 C 0.171 3.829 13 C -0.090 4.090 14 C -0.056 4.056 15 C -0.109 4.109 16 C 0.326 3.674 17 O -0.677 6.677 18 O -0.675 6.675 19 C -0.109 4.109 20 C -0.057 4.057 21 C -0.202 4.202 22 C -0.089 4.089 23 H 0.037 0.963 24 H 0.058 0.942 25 H 0.046 0.954 26 H 0.050 0.950 27 H 0.051 0.949 28 H 0.042 0.958 29 H 0.127 0.873 30 H 0.111 0.889 31 H 0.397 0.603 32 H 0.075 0.925 33 H 0.075 0.925 34 H 0.170 0.830 35 H 0.174 0.826 36 H 0.333 0.667 37 H 0.333 0.667 38 H 0.174 0.826 39 H 0.169 0.831 40 H 0.110 0.890 41 H 0.119 0.881 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.324 -3.096 21.267 21.494 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 -0.173 4.173 2 C -0.106 4.106 3 C -0.172 4.172 4 C 0.342 3.658 5 O -0.612 6.612 6 O -0.605 6.605 7 C -0.081 4.081 8 C -0.051 4.051 9 C -0.216 4.216 10 C 0.088 3.912 11 N -0.390 5.390 12 C 0.046 3.954 13 C -0.090 4.090 14 C -0.074 4.074 15 C -0.126 4.126 16 C 0.316 3.684 17 O -0.506 6.506 18 O -0.504 6.504 19 C -0.127 4.127 20 C -0.075 4.075 21 C -0.224 4.224 22 C -0.107 4.107 23 H 0.056 0.944 24 H 0.077 0.923 25 H 0.065 0.935 26 H 0.069 0.931 27 H 0.071 0.929 28 H 0.061 0.939 29 H 0.145 0.855 30 H 0.129 0.871 31 H 0.231 0.769 32 H 0.093 0.907 33 H 0.094 0.906 34 H 0.187 0.813 35 H 0.192 0.808 36 H 0.168 0.832 37 H 0.168 0.832 38 H 0.191 0.809 39 H 0.187 0.813 40 H 0.128 0.872 41 H 0.137 0.863 Dipole moment (debyes) X Y Z Total from point charges -1.113 -2.685 19.889 20.100 hybrid contribution 1.453 -1.062 2.156 2.809 sum 0.340 -3.747 22.046 22.364 Atomic orbital electron populations 1.21572 0.95003 1.00742 0.99953 1.20838 0.95789 0.96364 0.97590 1.21537 1.00558 0.94902 1.00233 1.17943 0.84030 0.79066 0.84804 1.90613 1.64706 1.70908 1.34993 1.90594 1.29221 1.52937 1.87715 1.19621 0.93182 1.00089 0.95197 1.20893 0.95758 0.94793 0.93674 1.20516 0.97945 1.06446 0.96694 1.17575 0.92921 0.93805 0.86870 1.44313 1.07334 1.64412 1.22953 1.20087 0.91136 0.97557 0.86595 1.20565 0.98098 0.93974 0.96389 1.21300 0.95469 0.94239 0.96384 1.21721 0.98069 1.04611 0.88224 1.28682 0.89046 0.84158 0.66519 1.93490 1.80757 1.34971 1.41408 1.93493 1.80754 1.37098 1.39045 1.21704 0.98280 0.90876 1.01828 1.21265 0.95669 1.00985 0.89558 1.20387 0.92874 1.08377 1.00763 1.20936 0.99469 0.97039 0.93283 0.94427 0.92313 0.93484 0.93101 0.92948 0.93913 0.85485 0.87094 0.76908 0.90678 0.90650 0.81263 0.80833 0.83240 0.83202 0.80873 0.81345 0.87197 0.86316 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 55. 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 -2.50 6.73 37.16 0.25 -2.25 16 2 C -0.10 -2.53 0.82 -156.81 -0.13 -2.66 16 3 C -0.11 -2.45 8.27 37.16 0.31 -2.14 16 4 C 0.51 16.21 6.80 36.01 0.24 16.45 16 5 O -0.70 -24.56 17.07 -20.23 -0.35 -24.90 16 6 O -0.69 -23.64 15.45 -20.22 -0.31 -23.95 16 7 C -0.08 -1.73 4.67 -104.58 -0.49 -2.22 16 8 C -0.03 -0.69 7.92 -39.61 -0.31 -1.00 16 9 C -0.19 -3.28 9.90 -39.38 -0.39 -3.67 16 10 C 0.19 2.68 6.65 -83.79 -0.56 2.12 16 11 N -0.76 -7.12 5.72 -59.81 -0.34 -7.46 16 12 C 0.17 1.05 5.03 -5.19 -0.03 1.02 16 13 C -0.09 -0.40 5.26 -104.52 -0.55 -0.94 16 14 C -0.06 -0.23 9.68 -39.63 -0.38 -0.62 16 15 C -0.11 -0.66 9.75 -39.25 -0.38 -1.04 16 16 C 0.33 2.80 9.80 -38.72 -0.38 2.42 16 17 O -0.68 -10.32 17.25 -57.73 -1.00 -11.32 16 18 O -0.67 -10.35 17.25 -57.73 -1.00 -11.35 16 19 C -0.11 -0.64 9.75 -39.25 -0.38 -1.02 16 20 C -0.06 -0.22 9.68 -39.63 -0.38 -0.60 16 21 C -0.20 -3.04 9.31 -39.38 -0.37 -3.41 16 22 C -0.09 -1.63 8.97 -39.61 -0.36 -1.99 16 23 H 0.04 0.66 7.51 -51.93 -0.39 0.27 16 24 H 0.06 1.32 7.85 -51.93 -0.41 0.91 16 25 H 0.05 1.02 7.51 -51.93 -0.39 0.63 16 26 H 0.05 1.08 7.38 -51.93 -0.38 0.69 16 27 H 0.05 1.12 8.14 -51.93 -0.42 0.69 16 28 H 0.04 0.77 8.14 -51.93 -0.42 0.34 16 29 H 0.13 2.92 6.76 -52.49 -0.35 2.57 16 30 H 0.11 1.62 8.06 -52.49 -0.42 1.19 16 31 H 0.40 3.27 8.48 -40.82 -0.35 2.92 16 32 H 0.08 0.42 7.90 -51.93 -0.41 0.01 16 33 H 0.08 0.46 7.88 -51.93 -0.41 0.05 16 34 H 0.17 0.43 8.06 -52.49 -0.42 0.01 16 35 H 0.17 1.07 7.77 -52.49 -0.41 0.66 16 36 H 0.33 4.17 8.90 45.56 0.41 4.57 16 37 H 0.33 4.19 8.90 45.56 0.41 4.60 16 38 H 0.17 1.00 7.77 -52.49 -0.41 0.59 16 39 H 0.17 0.31 8.06 -52.49 -0.42 -0.12 16 40 H 0.11 1.30 6.74 -52.48 -0.35 0.95 16 41 H 0.12 2.02 5.88 -52.49 -0.31 1.71 16 LS Contribution 349.42 15.07 5.27 5.27 Total: -1.00 -44.13 349.42 -7.88 -52.01 By element: Atomic # 1 Polarization: 29.13 SS G_CDS: -5.87 Total: 23.26 kcal Atomic # 6 Polarization: 2.73 SS G_CDS: -4.29 Total: -1.56 kcal Atomic # 7 Polarization: -7.12 SS G_CDS: -0.34 Total: -7.46 kcal Atomic # 8 Polarization: -68.87 SS G_CDS: -2.65 Total: -71.52 kcal Total LS contribution 5.27 Total: 5.27 kcal Total: -44.13 -7.88 -52.01 kcal The number of atoms in the molecule is 41 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. REAL300017999860.mol2 42 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 86.952 kcal (2) G-P(sol) polarization free energy of solvation -44.127 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 42.825 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.884 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.011 kcal (6) G-S(sol) free energy of system = (1) + (5) 34.941 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.52 seconds