Wall clock time and date at job start Wed Jan 15 2020 14:38:39 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 1.52998 * 1 3 3 C 1.53002 * 109.46966 * 2 1 4 4 N 1.46505 * 109.47241 * 175.00140 * 3 2 1 5 5 C 1.46496 * 119.99754 * 269.99579 * 4 3 2 6 6 C 1.34775 * 119.99865 * 89.99843 * 4 3 2 7 7 O 1.21277 * 120.00341 * 359.97438 * 6 4 3 8 8 C 1.50701 * 119.99672 * 180.02562 * 6 4 3 9 9 C 1.53006 * 109.47124 * 180.02562 * 8 6 4 10 10 O 1.42659 * 109.49804 * 294.89371 * 9 8 6 11 Xx 1.42108 * 108.78294 * 240.01362 * 10 9 8 12 11 O 1.41996 * 126.48019 * 180.02562 * 11 10 9 13 12 C 1.57030 * 107.03931 * 0.02562 * 11 10 9 14 13 C 1.39095 * 132.97013 * 180.02562 * 13 11 10 15 14 C 1.38063 * 119.70817 * 179.97438 * 14 13 11 16 15 C 1.38392 * 120.06062 * 0.03769 * 15 14 13 17 16 C 1.38370 * 120.38001 * 359.93828 * 16 15 14 18 17 C 1.37975 * 120.07384 * 0.04615 * 17 16 15 19 18 N 1.46502 * 109.47523 * 119.99777 * 2 1 3 20 19 C 1.34777 * 119.99925 * 85.00069 * 19 2 1 21 20 O 1.21588 * 119.99927 * 0.02562 * 20 19 2 22 21 C 1.47509 * 119.99805 * 180.02562 * 20 19 2 23 22 N 1.31171 * 122.58060 * 359.70252 * 22 20 19 24 23 S 1.56195 * 108.93809 * 179.89598 * 23 22 20 25 24 N 1.69346 * 97.39905 * 0.32757 * 24 23 22 26 25 C 1.30931 * 106.29383 * 359.81184 * 25 24 23 27 26 O 1.35793 * 123.73478 * 179.97438 * 26 25 24 28 27 H 1.08992 * 109.47480 * 60.00155 * 1 2 3 29 28 H 1.09002 * 109.46568 * 180.02562 * 1 2 3 30 29 H 1.09004 * 109.47330 * 299.99901 * 1 2 3 31 30 H 1.08999 * 109.47409 * 239.99637 * 2 1 3 32 31 H 1.08996 * 109.47182 * 55.00205 * 3 2 1 33 32 H 1.09004 * 109.47154 * 294.99794 * 3 2 1 34 33 H 1.08995 * 109.47669 * 269.99915 * 5 4 3 35 34 H 1.09001 * 109.47113 * 29.99993 * 5 4 3 36 35 H 1.09006 * 109.46715 * 149.99853 * 5 4 3 37 36 H 1.08994 * 109.47496 * 59.99517 * 8 6 4 38 37 H 1.09007 * 109.46882 * 299.99644 * 8 6 4 39 38 H 1.09004 * 109.49611 * 54.92341 * 9 8 6 40 39 H 0.96696 * 114.00148 * 359.97044 * 12 11 10 41 40 H 1.07999 * 120.14562 * 359.71885 * 14 13 11 42 41 H 1.08006 * 119.97237 * 179.97438 * 15 14 13 43 42 H 1.08004 * 119.81352 * 179.97438 * 16 15 14 44 43 H 1.07997 * 119.96239 * 180.02562 * 17 16 15 45 44 H 0.97004 * 119.99713 * 265.00194 * 19 2 1 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 7 3.5000 1.4444 0.1204 5 6 4.1258 1.4822 1.4444 6 6 4.2675 1.4113 -0.9871 7 8 3.7495 1.3795 -2.0832 8 6 5.7694 1.4125 -0.8632 9 6 6.3963 1.3720 -2.2584 10 8 6.0731 0.1342 -2.8898 11 8 7.3930 -1.8216 -3.8212 12 6 8.4622 0.3506 -2.6935 13 6 9.8450 0.2015 -2.7178 14 6 10.6494 1.1928 -2.1919 15 6 10.0805 2.3286 -1.6428 16 6 8.7054 2.4803 -1.6175 17 6 7.8915 1.4965 -2.1403 18 7 2.0184 -0.6906 1.1962 19 6 2.1472 -2.0322 1.1944 20 8 1.8584 -2.6693 0.1999 21 6 2.6384 -2.7275 2.3990 22 7 2.9696 -2.0903 3.4967 23 16 3.4407 -3.1294 4.5635 24 7 3.2409 -4.5194 3.6171 25 6 2.7923 -4.1122 2.4564 26 8 2.5087 -4.9460 1.4228 27 1 -0.3634 0.5138 -0.8899 28 1 -0.3632 -1.0277 0.0005 29 1 -0.3634 0.5138 0.8900 30 1 1.8934 -0.5139 -0.8899 31 1 1.6054 1.9815 0.8418 32 1 1.7516 1.9299 -0.9314 33 1 4.2822 2.5187 1.7429 34 1 3.4756 0.9900 2.1677 35 1 5.0851 0.9659 1.4077 36 1 6.0880 0.5382 -0.2958 37 1 6.0906 2.3174 -0.3471 38 1 6.0079 2.1969 -2.8558 39 1 6.5445 -2.2232 -4.0531 40 1 10.2873 -0.6876 -3.1424 41 1 11.7235 1.0813 -2.2082 42 1 10.7136 3.1014 -1.2322 43 1 8.2687 3.3696 -1.1876 44 1 2.2491 -0.1822 1.9895 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300032574898.mol2 45 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 14:38:39 Heat of formation + Delta-G solvation = 18.629820 kcal Electronic energy + Delta-G solvation = -34723.498178 eV Core-core repulsion = 29809.630837 eV Total energy + Delta-G solvation = -4913.867341 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 378.123 amu Computer time = 14.50 seconds Orbital eigenvalues (eV) -41.64097 -41.23912 -40.69785 -39.55797 -37.71430 -36.74468 -35.66602 -34.81425 -32.86263 -32.70726 -32.61095 -31.99740 -31.84604 -31.03727 -28.34492 -27.43603 -27.01268 -25.22780 -23.69101 -23.31922 -22.15548 -21.76164 -20.96419 -20.22749 -19.59049 -18.57571 -18.45716 -17.54182 -17.48683 -17.20047 -16.99231 -16.62210 -16.44684 -15.98923 -15.87427 -15.54491 -15.37614 -15.21596 -15.18314 -14.94313 -14.64939 -14.41173 -14.24881 -13.96874 -13.80377 -13.76072 -13.70269 -13.51333 -13.28783 -13.03160 -12.89016 -12.83747 -12.62736 -12.47836 -12.42239 -12.15945 -11.37659 -11.12152 -11.07452 -11.03510 -10.97352 -10.70499 -10.61725 -10.37266 -10.27162 -9.94144 -9.85379 -9.65838 -8.60255 -6.89202 -2.85296 -0.61994 -0.47806 -0.33768 0.71089 1.29322 1.53333 1.54887 1.90965 2.07492 2.17411 2.45815 2.74017 2.80536 3.33802 3.50378 3.65544 3.70182 3.76513 3.81332 3.83154 3.96776 4.03481 4.06354 4.15612 4.21003 4.23895 4.31694 4.47971 4.53106 4.57918 4.60050 4.62608 4.67483 4.70442 4.76991 4.90039 4.92547 4.95835 4.98256 5.14386 5.29266 5.39307 5.41468 5.50339 6.15129 6.29414 6.40479 6.55678 7.06287 7.13182 7.23773 Molecular weight = 378.12amu Principal moments of inertia in cm(-1) A = 0.008533 B = 0.002869 C = 0.002585 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3280.625455 B = 9756.276060 C =10827.165605 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.152 4.152 2 C 0.121 3.879 3 C 0.120 3.880 4 N -0.615 5.615 5 C 0.068 3.932 6 C 0.505 3.495 7 O -0.579 6.579 8 C -0.150 4.150 9 C 0.110 3.890 10 O -0.460 6.460 11 O -0.807 6.807 12 C 0.256 3.744 13 C -0.124 4.124 14 C -0.044 4.044 15 C -0.064 4.064 16 C -0.054 4.054 17 C -0.077 4.077 18 N -0.690 5.690 19 C 0.597 3.403 20 O -0.563 6.563 21 C -0.086 4.086 22 N -0.463 5.463 23 S 0.529 5.471 24 N -0.644 5.644 25 C 0.352 3.648 26 O -0.736 6.736 27 H 0.087 0.913 28 H 0.027 0.973 29 H 0.092 0.908 30 H 0.034 0.966 31 H 0.132 0.868 32 H 0.097 0.903 33 H 0.108 0.892 34 H 0.069 0.931 35 H 0.072 0.928 36 H 0.087 0.913 37 H 0.163 0.837 38 H 0.121 0.879 39 H 0.318 0.682 40 H 0.173 0.827 41 H 0.218 0.782 42 H 0.220 0.780 43 H 0.218 0.782 44 H 0.414 0.586 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 20.755 35.819 4.959 41.694 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 -0.211 4.211 2 C 0.016 3.984 3 C -0.004 4.004 4 N -0.347 5.347 5 C -0.073 4.073 6 C 0.294 3.706 7 O -0.458 6.458 8 C -0.189 4.189 9 C 0.046 3.954 10 O -0.407 6.407 11 O -0.635 6.635 12 C 0.249 3.751 13 C -0.141 4.141 14 C -0.061 4.061 15 C -0.081 4.081 16 C -0.071 4.071 17 C -0.077 4.077 18 N -0.346 5.346 19 C 0.380 3.620 20 O -0.440 6.440 21 C -0.274 4.274 22 N -0.313 5.313 23 S 0.568 5.432 24 N -0.518 5.518 25 C 0.137 3.863 26 O -0.649 6.649 27 H 0.106 0.894 28 H 0.046 0.954 29 H 0.110 0.890 30 H 0.052 0.948 31 H 0.150 0.850 32 H 0.115 0.885 33 H 0.126 0.874 34 H 0.088 0.912 35 H 0.091 0.909 36 H 0.105 0.895 37 H 0.181 0.819 38 H 0.137 0.863 39 H 0.149 0.851 40 H 0.190 0.810 41 H 0.235 0.765 42 H 0.237 0.763 43 H 0.234 0.766 44 H 0.254 0.746 Dipole moment (debyes) X Y Z Total from point charges 21.401 35.300 5.184 41.605 hybrid contribution -2.348 -2.619 -2.444 4.283 sum 19.054 32.680 2.740 37.928 Atomic orbital electron populations 1.22061 0.92989 1.01603 1.04455 1.21517 0.95743 0.94254 0.86904 1.21831 0.79754 0.92767 1.06017 1.47926 1.06439 1.72974 1.07377 1.22209 0.98968 1.04444 0.81703 1.21104 0.90816 0.74930 0.83702 1.90711 1.76064 1.50796 1.28245 1.22369 0.90734 1.06866 0.98948 1.20598 0.88150 0.92268 0.94361 1.95225 1.40376 1.26968 1.78114 1.93332 1.27697 1.55482 1.87017 1.30136 0.75658 0.68426 1.00873 1.22345 0.85910 1.04294 1.01594 1.22109 1.01515 0.88645 0.93838 1.22420 0.93914 0.98131 0.93600 1.21817 0.92832 0.96593 0.95872 1.22409 0.95269 0.90324 0.99742 1.45706 1.67260 1.04414 1.17246 1.17117 0.77214 0.82921 0.84786 1.90794 1.50986 1.67347 1.34823 1.22416 1.15870 0.93495 0.95622 1.71853 1.14912 1.38429 1.06099 1.80811 1.53673 0.86966 1.21708 1.77050 1.40625 1.23677 1.10457 1.21176 0.85954 0.90177 0.89044 1.93857 1.71044 1.61197 1.38790 0.89396 0.95401 0.88958 0.94760 0.85027 0.88496 0.87392 0.91229 0.90929 0.89451 0.81926 0.86319 0.85069 0.81013 0.76544 0.76300 0.76553 0.74650 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 157. 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 -0.15 -4.57 9.48 71.98 0.68 -3.89 16 2 C 0.12 4.26 2.88 44.99 0.13 4.39 16 3 C 0.12 2.85 5.05 86.38 0.44 3.29 16 4 N -0.61 -14.80 2.73 -846.76 -2.31 -17.11 16 5 C 0.07 1.05 9.86 127.77 1.26 2.31 16 6 C 0.50 15.39 7.55 87.66 0.66 16.06 16 7 O -0.58 -23.87 15.00 10.72 0.16 -23.71 16 8 C -0.15 -3.22 3.94 29.85 0.12 -3.10 16 9 C 0.11 2.90 3.12 29.79 0.09 3.00 16 10 O -0.46 -21.23 13.93 -121.95 -1.70 -22.92 16 11 O -0.81 -44.97 18.54 -128.58 -2.38 -47.35 16 12 C 0.26 5.82 10.28 22.77 0.23 6.06 16 13 C -0.12 -1.30 10.09 22.43 0.23 -1.07 16 14 C -0.04 0.14 10.04 22.26 0.22 0.36 16 15 C -0.06 0.47 10.04 22.34 0.22 0.69 16 16 C -0.05 0.09 10.04 22.24 0.22 0.31 16 17 C -0.08 -1.08 5.56 -19.69 -0.11 -1.19 16 18 N -0.69 -26.76 4.52 -445.73 -2.01 -28.78 16 19 C 0.60 32.79 7.77 86.69 0.67 33.46 16 20 O -0.56 -37.79 15.38 13.50 0.21 -37.58 16 21 C -0.09 -4.83 6.69 41.98 0.28 -4.55 16 22 N -0.46 -20.29 10.83 -77.91 -0.84 -21.14 16 23 S 0.53 22.08 24.20 -56.49 -1.37 20.71 16 24 N -0.64 -38.53 12.18 -177.21 -2.16 -40.69 16 25 C 0.35 23.98 8.19 85.12 0.70 24.68 16 26 O -0.74 -60.57 17.64 -73.75 -1.30 -61.88 16 27 H 0.09 2.21 8.14 -2.39 -0.02 2.19 16 28 H 0.03 1.05 8.14 -2.39 -0.02 1.03 16 29 H 0.09 2.09 8.14 -2.38 -0.02 2.07 16 30 H 0.03 1.63 7.58 -2.39 -0.02 1.61 16 31 H 0.13 1.87 8.07 -2.39 -0.02 1.85 16 32 H 0.10 2.40 7.42 -2.38 -0.02 2.39 16 33 H 0.11 0.65 8.14 -2.39 -0.02 0.63 16 34 H 0.07 1.16 5.62 -2.39 -0.01 1.15 16 35 H 0.07 1.13 6.44 -2.38 -0.02 1.12 16 36 H 0.09 2.19 7.40 -2.39 -0.02 2.17 16 37 H 0.16 1.11 8.11 -2.38 -0.02 1.09 16 38 H 0.12 2.95 7.95 -2.38 -0.02 2.93 16 39 H 0.32 17.95 9.30 -74.06 -0.69 17.26 16 40 H 0.17 1.94 8.06 -2.91 -0.02 1.92 16 41 H 0.22 -2.54 8.06 -2.91 -0.02 -2.56 16 42 H 0.22 -3.76 8.06 -2.91 -0.02 -3.78 16 43 H 0.22 -2.27 8.06 -2.91 -0.02 -2.29 16 44 H 0.41 12.82 5.62 -92.71 -0.52 12.30 16 Total: -1.00 -147.42 393.86 -9.18 -156.59 By element: Atomic # 1 Polarization: 44.59 SS G_CDS: -1.52 Total: 43.06 kcal Atomic # 6 Polarization: 74.73 SS G_CDS: 6.05 Total: 80.79 kcal Atomic # 7 Polarization: -100.39 SS G_CDS: -7.33 Total: -107.72 kcal Atomic # 8 Polarization: -188.43 SS G_CDS: -5.01 Total: -193.44 kcal Atomic # 16 Polarization: 22.08 SS G_CDS: -1.37 Total: 20.71 kcal Total: -147.42 -9.18 -156.59 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. REAL300032574898.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 175.224 kcal (2) G-P(sol) polarization free energy of solvation -147.419 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 27.805 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.175 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -156.594 kcal (6) G-S(sol) free energy of system = (1) + (5) 18.630 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.50 seconds