Wall clock time and date at job start Thu Jan 16 2020 23:12:33 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= 0 * AM1 - THE AM1 HAMILTONIAN TO BE USED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 O 1.42896 * 1 3 3 C 1.35606 * 116.99983 * 2 1 4 4 C 1.38679 * 120.15962 * 0.02562 * 3 2 1 5 5 C 1.38085 * 120.09492 * 179.97438 * 4 3 2 6 6 C 1.50703 * 119.78118 * 179.72325 * 5 4 3 7 7 N 1.46902 * 109.46945 * 90.00627 * 6 5 4 8 8 H 1.00902 * 109.46702 * 299.98876 * 7 6 5 9 9 H 1.00900 * 109.47649 * 59.99354 * 7 6 5 10 10 C 1.46899 * 109.46779 * 179.97438 * 7 6 5 11 11 C 1.50703 * 109.47003 * 179.97438 * 10 7 6 12 12 C 1.37959 * 120.06082 * 259.72725 * 11 10 7 13 13 C 1.38392 * 120.12110 * 179.72520 * 12 11 10 14 14 C 1.38354 * 120.24469 * 0.54560 * 13 12 11 15 15 C 1.37993 * 120.11989 * 359.72846 * 14 13 12 16 16 C 1.39373 * 119.87841 * 0.02562 * 15 14 13 17 Xx 1.57002 * 120.12284 * 180.02562 * 16 15 14 18 17 O 1.41995 * 119.99956 * 179.97438 * 17 16 15 19 18 O 1.42000 * 120.00098 * 359.97438 * 17 16 15 20 19 C 1.38552 * 120.42953 * 359.97438 * 5 4 3 21 20 C 1.37755 * 120.32458 * 0.02562 * 20 5 4 22 21 C 1.39855 * 119.89172 * 359.97438 * 21 20 5 23 22 C 1.47167 * 120.20375 * 180.02562 * 22 21 20 24 23 O 1.22333 * 120.00504 * 359.97438 * 23 22 21 25 24 O 1.22349 * 119.99479 * 179.97438 * 23 22 21 26 25 H 1.09002 * 109.47400 * 180.02562 * 1 2 3 27 26 H 1.09007 * 109.47242 * 299.99430 * 1 2 3 28 27 H 1.09003 * 109.47849 * 59.99534 * 1 2 3 29 28 H 1.07999 * 119.95156 * 0.02562 * 4 3 2 30 29 H 1.08996 * 109.46918 * 209.99675 * 6 5 4 31 30 H 1.08991 * 109.47440 * 330.00002 * 6 5 4 32 31 H 1.08996 * 109.47183 * 299.99108 * 10 7 6 33 32 H 1.08997 * 109.47701 * 59.99670 * 10 7 6 34 33 H 1.08004 * 119.93547 * 359.97438 * 12 11 10 35 34 H 1.07999 * 119.88071 * 180.27748 * 13 12 11 36 35 H 1.07996 * 119.93990 * 179.74983 * 14 13 12 37 36 H 1.08007 * 120.06326 * 179.97438 * 15 14 13 38 37 H 0.96701 * 113.99976 * 179.97438 * 18 17 16 39 38 H 0.96695 * 114.00630 * 180.02562 * 19 17 16 40 39 H 1.08002 * 119.84195 * 179.97438 * 20 5 4 41 40 H 1.07994 * 120.05539 * 179.97438 * 21 20 5 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 8 1.4290 0.0000 0.0000 3 6 2.0446 1.2083 0.0000 4 6 1.2925 2.3734 0.0005 5 6 1.9208 3.6031 0.0011 6 6 1.0966 4.8647 -0.0047 7 7 0.8231 5.2772 1.3785 8 1 0.3151 4.5459 1.8532 9 1 1.6947 5.4469 1.8576 10 6 0.0202 6.5073 1.3728 11 6 -0.2610 6.9301 2.7918 12 6 -1.4832 6.6499 3.3670 13 6 -1.7407 7.0326 4.6718 14 6 -0.7794 7.7076 5.4027 15 6 0.4445 7.9981 4.8354 16 6 0.7112 7.6106 3.5234 17 8 2.3710 7.5411 1.5358 18 8 3.0908 8.6298 3.6204 19 6 3.3039 3.6844 0.0016 20 6 4.0681 2.5382 0.0011 21 6 3.4458 1.2857 0.0005 22 6 4.2554 0.0568 0.0006 23 8 5.4767 0.1287 0.0006 24 8 3.7071 -1.0370 0.0006 25 1 -0.3634 -1.0277 0.0005 26 1 -0.3634 0.5138 0.8901 27 1 -0.3635 0.5139 -0.8899 28 1 0.2139 2.3190 0.0014 29 1 1.6453 5.6547 -0.5175 30 1 0.1551 4.6814 -0.5222 31 1 0.5692 7.2971 0.8602 32 1 -0.9214 6.3244 0.8552 33 1 -2.2390 6.1274 2.7993 34 1 -2.6973 6.8072 5.1198 35 1 -0.9871 8.0075 6.4192 36 1 1.1942 8.5255 5.4067 37 1 3.2524 7.7865 1.2226 38 1 3.9130 8.7857 3.1359 39 1 3.7855 4.6511 0.0016 40 1 5.1458 2.6066 0.0011 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018065547.mol2 41 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 23:12:33 Heat of formation + Delta-G solvation = 54.726251 kcal Electronic energy + Delta-G solvation = -26444.654868 eV Core-core repulsion = 22348.887671 eV Total energy + Delta-G solvation = -4095.767197 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 304.141 amu Computer time = 4.01 seconds Orbital eigenvalues (eV) -42.03491 -41.20870 -40.03994 -39.28170 -38.05393 -34.94166 -34.14611 -33.12396 -32.51715 -32.45155 -32.02796 -31.17704 -28.59888 -27.78194 -26.64939 -24.05612 -23.68713 -23.22091 -22.75283 -20.85492 -19.85828 -19.12364 -18.09064 -17.47411 -17.33997 -17.20228 -16.88667 -16.77196 -16.64049 -15.95977 -15.73488 -15.53630 -15.46484 -15.31062 -15.07047 -14.96717 -14.76058 -14.48999 -14.34875 -13.68086 -13.43241 -13.24833 -13.19134 -13.09787 -12.73370 -12.45814 -12.07075 -11.97025 -11.33218 -11.13381 -10.76566 -10.72367 -10.43349 -10.31728 -10.10749 -10.04552 -9.79747 -9.19672 -6.53973 -2.99999 -0.79822 -0.44214 -0.21934 0.38012 1.24732 2.01668 2.38828 2.43666 2.51929 2.77815 2.94543 3.23741 3.32380 3.39627 3.52467 3.64386 3.68900 3.78040 3.85848 3.92588 4.03926 4.10318 4.15938 4.21772 4.33154 4.44685 4.45723 4.48076 4.55669 4.57635 4.63746 4.72662 4.75836 4.87031 4.87201 5.00162 5.12938 5.17150 5.20599 5.49042 5.79375 6.38675 6.57753 6.66416 7.90195 8.23614 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.006 3.994 2 O -0.330 6.330 3 C 0.142 3.858 4 C -0.175 4.175 5 C -0.080 4.080 6 C 0.073 3.927 7 N -0.498 5.498 8 H 0.441 0.559 9 H 0.428 0.572 10 C 0.051 3.949 11 C -0.120 4.120 12 C -0.023 4.023 13 C -0.092 4.092 14 C -0.042 4.042 15 C -0.136 4.136 16 C 0.324 3.676 17 O -0.700 6.700 18 O -0.766 6.766 19 C -0.135 4.135 20 C -0.068 4.068 21 C -0.214 4.214 22 C 0.485 3.515 23 O -0.745 6.745 24 O -0.714 6.714 25 H 0.089 0.911 26 H 0.093 0.907 27 H 0.082 0.918 28 H 0.199 0.801 29 H 0.149 0.851 30 H 0.192 0.808 31 H 0.148 0.852 32 H 0.211 0.789 33 H 0.240 0.760 34 H 0.200 0.800 35 H 0.189 0.811 36 H 0.157 0.843 37 H 0.347 0.653 38 H 0.330 0.670 39 H 0.164 0.836 40 H 0.099 0.901 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -34.416 28.995 9.208 45.934 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 -0.087 4.087 2 O -0.243 6.243 3 C 0.095 3.905 4 C -0.194 4.194 5 C -0.081 4.081 6 C -0.048 4.048 7 N 0.008 4.992 8 H 0.275 0.725 9 H 0.262 0.738 10 C -0.070 4.070 11 C -0.121 4.121 12 C -0.040 4.040 13 C -0.109 4.109 14 C -0.059 4.059 15 C -0.154 4.154 16 C 0.317 3.683 17 O -0.535 6.535 18 O -0.596 6.596 19 C -0.153 4.153 20 C -0.087 4.087 21 C -0.217 4.217 22 C 0.326 3.674 23 O -0.666 6.666 24 O -0.631 6.631 25 H 0.108 0.892 26 H 0.111 0.889 27 H 0.101 0.899 28 H 0.216 0.784 29 H 0.167 0.833 30 H 0.210 0.790 31 H 0.166 0.834 32 H 0.228 0.772 33 H 0.256 0.744 34 H 0.217 0.783 35 H 0.206 0.794 36 H 0.174 0.826 37 H 0.186 0.814 38 H 0.164 0.836 39 H 0.181 0.819 40 H 0.117 0.883 Dipole moment (debyes) X Y Z Total from point charges -35.567 28.293 9.564 46.443 hybrid contribution 3.967 -0.117 -0.286 3.979 sum -31.600 28.176 9.278 43.342 Atomic orbital electron populations 1.23523 0.76497 1.05183 1.03536 1.86527 1.23447 1.27380 1.86907 1.19601 0.90530 0.86638 0.93709 1.21555 1.01948 0.89064 1.06819 1.19655 0.92472 0.94200 1.01760 1.22484 1.06388 0.94718 0.81204 1.44301 1.20589 1.16961 1.17367 0.72460 0.73767 1.22803 1.02831 0.88114 0.93214 1.20688 0.89747 1.03048 0.98596 1.22361 0.90586 0.95869 0.95171 1.22465 1.01500 0.92836 0.94093 1.22007 0.86157 0.95125 1.02612 1.22125 0.99086 1.02022 0.92150 1.29111 0.49429 1.02687 0.87065 1.92958 1.33823 1.86153 1.40560 1.93401 1.36398 1.86193 1.43589 1.21254 0.94286 0.97389 1.02381 1.21262 1.00206 0.91464 0.95734 1.21629 0.94339 0.97680 1.08076 1.17690 0.85981 0.87711 0.76055 1.90677 1.20208 1.91557 1.64126 1.90718 1.77589 1.33040 1.61763 0.89247 0.88871 0.89915 0.78438 0.83350 0.79032 0.83446 0.77235 0.74406 0.78280 0.79413 0.82615 0.81443 0.83562 0.81899 0.88271 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 0.01 0.00 9.81 113.37 1.11 1.11 16 2 O -0.33 -6.88 8.56 -68.24 -0.58 -7.46 16 3 C 0.14 2.19 6.70 22.89 0.15 2.34 16 4 C -0.18 1.45 8.67 22.34 0.19 1.64 16 5 C -0.08 1.26 5.36 -19.82 -0.11 1.16 16 6 C 0.07 -2.61 5.49 85.56 0.47 -2.14 16 7 N -0.50 20.34 1.59 -522.00 -0.83 19.51 16 8 H 0.44 -21.16 8.66 -89.69 -0.78 -21.93 16 9 H 0.43 -14.48 7.03 -89.69 -0.63 -15.11 16 10 C 0.05 -2.16 4.64 85.56 0.40 -1.76 16 11 C -0.12 4.40 5.38 -19.65 -0.11 4.29 16 12 C -0.02 0.98 9.66 22.24 0.21 1.19 16 13 C -0.09 3.48 10.04 22.33 0.22 3.70 16 14 C -0.04 1.28 10.03 22.24 0.22 1.50 16 15 C -0.14 3.02 9.75 22.48 0.22 3.24 16 16 C 0.32 -7.36 9.76 22.83 0.22 -7.14 16 17 O -0.70 10.28 12.36 -127.47 -1.57 8.70 16 18 O -0.77 -4.27 17.25 -127.47 -2.20 -6.46 16 19 C -0.13 0.36 9.67 22.23 0.21 0.58 16 20 C -0.07 -1.24 9.59 22.55 0.22 -1.03 16 21 C -0.21 -6.37 5.88 -20.03 -0.12 -6.49 16 22 C 0.49 25.12 8.00 70.17 0.56 25.68 16 23 O -0.75 -44.17 17.24 17.66 0.30 -43.87 16 24 O -0.71 -41.56 16.06 24.29 0.39 -41.17 16 25 H 0.09 0.19 8.14 -2.39 -0.02 0.17 16 26 H 0.09 -0.92 7.66 -2.38 -0.02 -0.94 16 27 H 0.08 -0.57 7.66 -2.39 -0.02 -0.59 16 28 H 0.20 -4.40 6.30 -2.91 -0.02 -4.42 16 29 H 0.15 -5.21 8.08 -2.39 -0.02 -5.23 16 30 H 0.19 -8.70 8.08 -2.39 -0.02 -8.72 16 31 H 0.15 -5.22 5.78 -2.39 -0.01 -5.24 16 32 H 0.21 -11.44 8.00 -2.39 -0.02 -11.46 16 33 H 0.24 -12.65 8.03 -2.91 -0.02 -12.68 16 34 H 0.20 -8.43 8.06 -2.91 -0.02 -8.46 16 35 H 0.19 -6.23 8.06 -2.91 -0.02 -6.26 16 36 H 0.16 -2.42 7.77 -2.91 -0.02 -2.44 16 37 H 0.35 -3.92 8.90 -74.06 -0.66 -4.58 16 38 H 0.33 1.33 8.90 -74.06 -0.66 0.67 16 39 H 0.16 -1.65 8.06 -2.91 -0.02 -1.68 16 40 H 0.10 2.48 7.65 -2.91 -0.02 2.46 16 Total: 0.00 -145.90 342.32 -3.41 -149.31 By element: Atomic # 1 Polarization: -103.43 SS G_CDS: -3.01 Total: -106.44 kcal Atomic # 6 Polarization: 23.80 SS G_CDS: 4.09 Total: 27.89 kcal Atomic # 7 Polarization: 20.34 SS G_CDS: -0.83 Total: 19.51 kcal Atomic # 8 Polarization: -86.61 SS G_CDS: -3.66 Total: -90.27 kcal Total: -145.90 -3.41 -149.31 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. REAL300018065547.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 204.036 kcal (2) G-P(sol) polarization free energy of solvation -145.902 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 58.134 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.408 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -149.310 kcal (6) G-S(sol) free energy of system = (1) + (5) 54.726 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.02 seconds