Wall clock time and date at job start Thu Jan 16 2020 22:39:49 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 * 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 C 1.52995 * 1 3 3 C 1.53003 * 109.47035 * 2 1 4 4 C 1.50700 * 109.47401 * 240.00134 * 2 1 3 5 5 O 1.21921 * 120.00261 * 240.00012 * 4 2 1 6 6 O 1.21921 * 119.99810 * 60.00167 * 4 2 1 7 7 C 1.50702 * 109.47256 * 119.99851 * 2 1 3 8 8 C 1.38284 * 119.92910 * 179.97438 * 7 2 1 9 9 C 1.38102 * 120.07730 * 179.97438 * 8 7 2 10 10 C 1.38905 * 119.92398 * 0.28542 * 9 8 7 11 11 N 1.39669 * 120.07708 * 179.71539 * 10 9 8 12 12 C 1.46502 * 120.00678 * 179.97438 * 11 10 9 13 13 C 1.50699 * 109.47679 * 180.02562 * 12 11 10 14 14 C 1.37950 * 120.06087 * 259.73288 * 13 12 11 15 15 C 1.38390 * 120.12106 * 179.72304 * 14 13 12 16 16 C 1.38348 * 120.24383 * 0.54782 * 15 14 13 17 17 C 1.38000 * 120.12066 * 359.72579 * 16 15 14 18 18 C 1.39371 * 119.87472 * 359.97438 * 17 16 15 19 Xx 1.57000 * 120.11828 * 180.02562 * 18 17 16 20 19 O 1.41998 * 120.00066 * 179.97438 * 19 18 17 21 20 O 1.41997 * 120.00120 * 359.97438 * 19 18 17 22 21 C 1.38913 * 119.85112 * 359.48742 * 10 9 8 23 22 C 1.38104 * 119.92366 * 0.48549 * 22 10 9 24 23 H 1.08998 * 109.47661 * 300.00115 * 1 2 3 25 24 H 1.08999 * 109.47364 * 60.00132 * 1 2 3 26 25 H 1.09007 * 109.47158 * 179.97438 * 1 2 3 27 26 H 1.08995 * 109.46968 * 179.97438 * 3 2 1 28 27 H 1.08999 * 109.47389 * 300.00413 * 3 2 1 29 28 H 1.09001 * 109.46772 * 60.00210 * 3 2 1 30 29 H 1.08008 * 119.95755 * 0.02755 * 8 7 2 31 30 H 1.08002 * 120.03497 * 180.02562 * 9 8 7 32 31 H 0.97008 * 120.00086 * 0.02562 * 11 10 9 33 32 H 1.09003 * 109.47073 * 300.00748 * 12 11 10 34 33 H 1.09003 * 109.46917 * 59.99852 * 12 11 10 35 34 H 1.08007 * 119.94015 * 359.97438 * 14 13 12 36 35 H 1.07998 * 119.87969 * 180.27155 * 15 14 13 37 36 H 1.08002 * 119.94201 * 179.75196 * 16 15 14 38 37 H 1.08004 * 120.05634 * 179.97438 * 17 16 15 39 38 H 0.96695 * 114.00185 * 180.02562 * 20 19 18 40 39 H 0.96696 * 114.00534 * 179.97438 * 21 19 18 41 40 H 1.07997 * 120.03958 * 180.21259 * 22 10 9 42 41 H 1.08007 * 119.96398 * 179.74829 * 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 1.5299 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 2.0323 -0.7104 -1.2305 5 8 2.7333 -1.7016 -1.1186 6 8 1.7379 -0.2938 -2.3378 7 6 2.0323 -0.7104 1.2305 8 6 3.3922 -0.8363 1.4476 9 6 3.8559 -1.4862 2.5744 10 6 2.9546 -2.0190 3.4873 11 7 3.4201 -2.6821 4.6250 12 6 2.4682 -3.2429 5.5871 13 6 3.2217 -3.8995 6.7149 14 6 3.3832 -5.2694 6.7327 15 6 4.0798 -5.8732 7.7649 16 6 4.6081 -5.1088 8.7898 17 6 4.4476 -3.7382 8.7851 18 6 3.7523 -3.1242 7.7448 19 8 2.8584 -0.9423 6.6720 20 8 4.1074 -0.7782 8.7843 21 6 1.5892 -1.8865 3.2686 22 6 1.1323 -1.2349 2.1400 23 1 -0.3634 0.5138 0.8899 24 1 -0.3634 0.5138 -0.8900 25 1 -0.3634 -1.0277 -0.0005 26 1 3.1299 1.4425 0.0005 27 1 1.6766 1.9564 -0.8899 28 1 1.6766 1.9563 0.8900 29 1 4.0924 -0.4251 0.7354 30 1 4.9182 -1.5839 2.7435 31 1 4.3739 -2.7707 4.7785 32 1 1.8415 -2.4449 5.9853 33 1 1.8415 -3.9827 5.0890 34 1 2.9688 -5.8715 5.9375 35 1 4.2078 -6.9456 7.7726 36 1 5.1474 -5.5855 9.5950 37 1 4.8600 -3.1424 9.5860 38 1 2.7965 0.0193 6.7515 39 1 3.9429 0.1700 8.6903 40 1 0.8858 -2.2965 3.9781 41 1 0.0708 -1.1352 1.9672 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=WATER REAL300017999859.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 22:39:49 Heat of formation + Delta-G solvation = 22.252655 kcal Electronic energy + Delta-G solvation = -25961.721899 eV Core-core repulsion = 22041.346854 eV Total energy + Delta-G solvation = -3920.375045 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 = 7.76 seconds Orbital eigenvalues (eV) -41.59447 -40.83399 -39.78010 -37.66376 -35.42914 -34.89174 -33.14096 -32.38788 -32.01457 -31.56417 -31.05109 -29.64436 -28.40279 -27.08496 -24.76152 -23.82427 -23.59592 -22.64434 -22.21519 -19.52435 -19.10892 -17.99178 -17.19606 -17.12328 -16.92233 -16.28670 -16.01796 -15.92312 -15.55283 -15.36339 -15.28433 -15.12178 -14.76953 -14.51993 -14.39099 -14.10288 -13.84840 -13.72363 -13.51630 -13.38390 -13.30968 -13.09700 -12.88526 -12.56657 -12.49172 -11.95211 -11.77003 -11.17207 -10.54871 -10.50661 -10.35867 -10.23164 -10.10783 -9.90981 -9.55423 -9.47921 -9.31703 -8.33983 -6.12032 -2.28537 -0.49060 -0.25036 0.26494 0.30282 1.67047 2.26201 2.54984 2.84650 3.04602 3.09822 3.51970 3.57394 3.58220 3.69282 3.81597 3.84780 3.92460 4.02929 4.07512 4.13108 4.18084 4.29263 4.36668 4.41958 4.58790 4.65528 4.70550 4.77202 4.80116 4.82124 4.88114 4.94535 4.96307 4.98219 5.04044 5.07106 5.23176 5.24055 5.33266 5.38420 5.58098 5.68512 5.88359 7.13441 7.44253 8.02227 8.35624 Molecular weight = 301.15amu Principal moments of inertia in cm(-1) A = 0.024587 B = 0.003371 C = 0.003178 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1138.560067 B = 8304.355992 C = 8809.359219 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.123 4.123 2 C -0.108 4.108 3 C -0.117 4.117 4 C 0.490 3.510 5 O -0.718 6.718 6 O -0.730 6.730 7 C -0.008 4.008 8 C -0.080 4.080 9 C -0.128 4.128 10 C 0.196 3.804 11 N -0.521 5.521 12 C 0.135 3.865 13 C -0.123 4.123 14 C -0.040 4.040 15 C -0.090 4.090 16 C -0.043 4.043 17 C -0.143 4.143 18 C 0.309 3.691 19 O -0.881 6.881 20 O -1.034 7.034 21 C -0.116 4.116 22 C -0.104 4.104 23 H 0.091 0.909 24 H 0.050 0.950 25 H 0.055 0.945 26 H 0.044 0.956 27 H 0.054 0.946 28 H 0.082 0.918 29 H 0.115 0.885 30 H 0.158 0.842 31 H 0.419 0.581 32 H 0.118 0.882 33 H 0.171 0.829 34 H 0.217 0.783 35 H 0.212 0.788 36 H 0.201 0.799 37 H 0.140 0.860 38 H 0.268 0.732 39 H 0.252 0.748 40 H 0.170 0.830 41 H 0.162 0.838 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.431 -19.744 14.080 24.254 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 -0.110 4.110 3 C -0.174 4.174 4 C 0.328 3.672 5 O -0.635 6.635 6 O -0.648 6.648 7 C -0.009 4.009 8 C -0.099 4.099 9 C -0.148 4.148 10 C 0.081 3.919 11 N -0.159 5.159 12 C 0.013 3.987 13 C -0.124 4.124 14 C -0.057 4.057 15 C -0.106 4.106 16 C -0.060 4.060 17 C -0.161 4.161 18 C 0.299 3.701 19 O -0.697 6.697 20 O -0.853 6.853 21 C -0.135 4.135 22 C -0.122 4.122 23 H 0.110 0.890 24 H 0.069 0.931 25 H 0.074 0.926 26 H 0.063 0.937 27 H 0.073 0.927 28 H 0.100 0.900 29 H 0.133 0.867 30 H 0.175 0.825 31 H 0.257 0.743 32 H 0.134 0.866 33 H 0.188 0.812 34 H 0.234 0.766 35 H 0.229 0.771 36 H 0.218 0.782 37 H 0.157 0.843 38 H 0.099 0.901 39 H 0.080 0.920 40 H 0.187 0.813 41 H 0.179 0.821 Dipole moment (debyes) X Y Z Total from point charges -0.260 -21.432 14.043 25.625 hybrid contribution 0.435 3.618 0.040 3.644 sum 0.175 -17.814 14.083 22.709 Atomic orbital electron populations 1.21706 0.91580 1.02000 1.02757 1.20809 0.98929 0.97216 0.94084 1.21607 1.00339 0.92975 1.02460 1.18774 0.78768 0.82541 0.87082 1.90595 1.48291 1.33961 1.90674 1.90604 1.68865 1.74232 1.31130 1.20276 0.94200 0.93156 0.93234 1.20952 0.95597 0.97548 0.95798 1.21192 1.00930 0.99075 0.93564 1.18238 0.94126 0.92679 0.86883 1.45910 1.11601 1.42614 1.15766 1.21468 0.92011 0.99136 0.86104 1.20569 1.03684 0.92307 0.95799 1.22055 0.96277 0.86308 1.01092 1.22328 0.93256 1.04170 0.90891 1.21935 0.97628 0.85240 1.01201 1.21990 0.99921 0.95235 0.98940 1.28788 1.02423 0.40628 0.98255 1.93170 1.78510 1.16850 1.81157 1.93409 1.92360 1.16313 1.83257 1.21357 0.93377 1.00313 0.98501 1.21460 1.01505 0.96569 0.92710 0.89009 0.93125 0.92638 0.93700 0.92685 0.89954 0.86737 0.82460 0.74328 0.86650 0.81221 0.76644 0.77137 0.78189 0.84254 0.90129 0.92012 0.81300 0.82058 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -4.39 7.04 71.98 0.51 -3.88 16 2 C -0.11 -4.63 0.77 -53.67 -0.04 -4.67 16 3 C -0.12 -4.48 8.20 71.98 0.59 -3.89 16 4 C 0.49 28.98 6.58 71.24 0.47 29.45 16 5 O -0.72 -45.89 16.00 19.05 0.30 -45.58 16 6 O -0.73 -48.94 17.67 19.05 0.34 -48.61 16 7 C -0.01 -0.30 4.38 -19.84 -0.09 -0.38 16 8 C -0.08 -2.85 7.91 22.25 0.18 -2.67 16 9 C -0.13 -3.57 9.90 22.40 0.22 -3.35 16 10 C 0.20 4.74 6.65 38.21 0.25 4.99 16 11 N -0.52 -10.12 4.95 -343.13 -1.70 -11.82 16 12 C 0.13 2.19 4.08 85.63 0.35 2.54 16 13 C -0.12 -1.82 5.28 -19.65 -0.10 -1.92 16 14 C -0.04 -0.05 9.66 22.24 0.21 0.16 16 15 C -0.09 0.15 10.04 22.33 0.22 0.37 16 16 C -0.04 -0.22 10.03 22.24 0.22 0.01 16 17 C -0.14 -3.04 9.75 22.49 0.22 -2.82 16 18 C 0.31 9.01 9.76 22.82 0.22 9.24 16 19 O -0.88 -45.44 13.34 -127.47 -1.70 -47.15 16 20 O -1.03 -68.77 17.25 -127.47 -2.20 -70.97 16 21 C -0.12 -2.72 9.31 22.40 0.21 -2.51 16 22 C -0.10 -2.94 8.97 22.25 0.20 -2.74 16 23 H 0.09 2.46 7.51 -2.39 -0.02 2.45 16 24 H 0.05 1.93 8.09 -2.39 -0.02 1.92 16 25 H 0.05 1.90 7.51 -2.38 -0.02 1.88 16 26 H 0.04 1.73 7.38 -2.39 -0.02 1.71 16 27 H 0.05 2.21 8.09 -2.39 -0.02 2.19 16 28 H 0.08 2.56 8.14 -2.39 -0.02 2.54 16 29 H 0.11 4.52 7.51 -2.91 -0.02 4.50 16 30 H 0.16 3.48 8.06 -2.91 -0.02 3.46 16 31 H 0.42 7.41 8.48 -92.70 -0.79 6.62 16 32 H 0.12 3.15 5.58 -2.39 -0.01 3.13 16 33 H 0.17 0.72 7.82 -2.39 -0.02 0.71 16 34 H 0.22 -1.76 8.03 -2.91 -0.02 -1.78 16 35 H 0.21 -2.36 8.06 -2.91 -0.02 -2.38 16 36 H 0.20 -0.54 8.06 -2.91 -0.02 -0.56 16 37 H 0.14 3.98 7.77 -2.91 -0.02 3.96 16 38 H 0.27 15.49 8.90 -74.06 -0.66 14.83 16 39 H 0.25 17.22 8.90 -74.06 -0.66 16.56 16 40 H 0.17 2.73 6.73 -2.91 -0.02 2.71 16 41 H 0.16 3.79 5.88 -2.91 -0.02 3.77 16 Total: -1.00 -134.47 344.01 -3.53 -138.00 By element: Atomic # 1 Polarization: 70.62 SS G_CDS: -2.42 Total: 68.20 kcal Atomic # 6 Polarization: 14.07 SS G_CDS: 3.85 Total: 17.92 kcal Atomic # 7 Polarization: -10.12 SS G_CDS: -1.70 Total: -11.82 kcal Atomic # 8 Polarization: -209.04 SS G_CDS: -3.26 Total: -212.30 kcal Total: -134.47 -3.53 -138.00 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. REAL300017999859.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 160.254 kcal (2) G-P(sol) polarization free energy of solvation -134.471 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 25.783 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.531 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -138.002 kcal (6) G-S(sol) free energy of system = (1) + (5) 22.253 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.76 seconds