Wall clock time and date at job start Wed Jan 15 2020 11:13:53 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 1.52996 * 1 3 3 C 1.52999 * 109.47363 * 2 1 4 4 N 1.46494 * 109.47455 * 174.99741 * 3 2 1 5 5 C 1.46494 * 120.00307 * 269.99840 * 4 3 2 6 6 C 1.34780 * 119.99899 * 90.00334 * 4 3 2 7 7 O 1.21522 * 119.99903 * 5.03530 * 6 4 3 8 8 C 1.48093 * 119.99986 * 185.03742 * 6 4 3 9 9 C 1.39553 * 119.96680 * 320.35939 * 8 6 4 10 10 C 1.37939 * 119.91154 * 180.27655 * 9 8 6 11 11 C 1.39092 * 119.90900 * 359.97438 * 10 9 8 12 12 C 1.39432 * 120.34423 * 0.02562 * 11 10 9 13 13 C 1.37896 * 119.80357 * 359.97438 * 12 11 10 14 14 C 1.50545 * 107.92325 * 179.97438 * 12 11 10 15 15 O 1.42650 * 109.35227 * 0.02562 * 14 12 11 16 Xx 1.42091 * 108.78711 * 359.97438 * 15 14 12 17 16 O 1.41998 * 126.47600 * 179.97438 * 16 15 14 18 17 N 1.46498 * 109.47222 * 119.99731 * 2 1 3 19 18 C 1.34780 * 119.99760 * 84.99805 * 18 2 1 20 19 O 1.21596 * 119.99841 * 0.02562 * 19 18 2 21 20 C 1.47511 * 120.00059 * 180.02562 * 19 18 2 22 21 N 1.31170 * 122.57822 * 359.70899 * 21 19 18 23 22 S 1.56199 * 108.93624 * 179.89097 * 22 21 19 24 23 N 1.69340 * 97.39862 * 0.32745 * 23 22 21 25 24 C 1.30930 * 106.29726 * 359.81087 * 24 23 22 26 25 O 1.35794 * 123.73784 * 179.97438 * 25 24 23 27 26 H 1.08999 * 109.47213 * 179.97438 * 1 2 3 28 27 H 1.09000 * 109.47421 * 300.00002 * 1 2 3 29 28 H 1.09004 * 109.47258 * 60.00030 * 1 2 3 30 29 H 1.09000 * 109.47421 * 239.99998 * 2 1 3 31 30 H 1.09007 * 109.46971 * 54.99557 * 3 2 1 32 31 H 1.09001 * 109.47025 * 295.00049 * 3 2 1 33 32 H 1.08995 * 109.47931 * 264.80111 * 5 4 3 34 33 H 1.09009 * 109.46962 * 24.80166 * 5 4 3 35 34 H 1.09000 * 109.47145 * 144.80105 * 5 4 3 36 35 H 1.08001 * 120.04275 * 0.29618 * 9 8 6 37 36 H 1.08003 * 120.04694 * 179.97438 * 10 9 8 38 37 H 1.07999 * 120.01983 * 179.97438 * 13 12 11 39 38 H 1.09000 * 109.50366 * 119.98262 * 14 12 11 40 39 H 1.08998 * 109.50232 * 240.01011 * 14 12 11 41 40 H 0.96698 * 114.00113 * 0.05046 * 17 16 15 42 41 H 0.97001 * 120.00412 * 265.00428 * 18 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 2.0400 1.4425 0.0000 4 7 3.5000 1.4442 0.1204 5 6 4.1258 1.4820 1.4445 6 6 4.2676 1.4112 -0.9870 7 8 3.7519 1.4723 -2.0857 8 6 5.7393 1.3003 -0.8648 9 6 6.4105 2.0033 0.1366 10 6 7.7820 1.9038 0.2458 11 6 8.4921 1.1025 -0.6422 12 6 7.8249 0.3986 -1.6440 13 6 6.4539 0.4973 -1.7542 14 6 8.8518 -0.3676 -2.4343 15 8 10.1480 -0.1161 -1.8944 16 8 11.0756 1.2717 0.0156 17 7 2.0183 -0.6905 1.1962 18 6 2.1470 -2.0322 1.1944 19 8 1.8582 -2.6693 0.1998 20 6 2.6382 -2.7276 2.3990 21 7 2.9693 -2.0905 3.4967 22 16 3.4401 -3.1297 4.5636 23 7 3.2404 -4.5196 3.6171 24 6 2.7919 -4.1124 2.4564 25 8 2.5084 -4.9461 1.4227 26 1 -0.3633 -1.0276 -0.0005 27 1 -0.3634 0.5138 0.8900 28 1 -0.3634 0.5138 -0.8900 29 1 1.8933 -0.5138 -0.8900 30 1 1.6053 1.9816 0.8418 31 1 1.7517 1.9298 -0.9314 32 1 4.3664 2.5131 1.7034 33 1 3.4369 1.0731 2.1837 34 1 5.0396 0.8880 1.4316 35 1 5.8569 2.6243 0.8253 36 1 8.3037 2.4472 1.0197 37 1 5.9336 -0.0460 -2.5291 38 1 8.6344 -1.4341 -2.3761 39 1 8.8226 -0.0474 -3.4758 40 1 11.9516 0.9509 -0.2389 41 1 2.2490 -0.1823 1.9895 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300031102068.mol2 42 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 11:13:53 Heat of formation + Delta-G solvation = 28.555523 kcal Electronic energy + Delta-G solvation = -32604.898260 eV Core-core repulsion = 27846.998949 eV Total energy + Delta-G solvation = -4757.899311 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 364.107 amu Computer time = 14.57 seconds Orbital eigenvalues (eV) -42.08649 -41.32569 -40.26346 -39.44544 -37.60820 -36.45178 -35.61842 -34.75865 -33.29242 -32.83807 -32.81504 -32.24177 -31.66795 -28.54876 -27.52020 -27.20724 -26.79176 -24.44314 -23.42080 -23.01622 -21.85380 -20.96660 -20.64807 -19.54365 -18.57148 -18.41853 -17.83807 -17.36075 -16.86124 -16.62443 -16.55534 -16.34195 -16.08071 -16.03223 -15.80184 -15.51061 -15.23680 -15.13670 -14.86417 -14.80235 -14.62642 -14.30851 -14.02673 -13.87257 -13.68033 -13.44783 -13.26605 -12.92556 -12.87566 -12.58749 -12.57089 -12.35683 -12.10562 -11.72930 -11.41184 -11.31359 -11.09688 -10.96633 -10.87717 -10.56368 -10.25977 -10.22404 -10.10336 -9.88218 -9.74614 -8.55535 -7.01074 -3.12563 -1.04722 -0.52612 -0.40472 0.77801 1.18440 1.33664 1.57414 1.61199 2.01262 2.19545 2.52346 2.71574 2.81133 2.97834 3.20387 3.38600 3.69269 3.84182 3.89515 4.02562 4.09979 4.15342 4.20706 4.28093 4.30248 4.35693 4.37348 4.47985 4.52448 4.57505 4.65029 4.66696 4.71680 4.76483 4.82421 4.93044 5.02109 5.19719 5.29494 5.38984 5.49641 6.08436 6.20949 6.21913 6.61396 6.81284 7.11817 7.29735 Molecular weight = 364.11amu Principal moments of inertia in cm(-1) A = 0.008398 B = 0.003492 C = 0.002910 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3333.514866 B = 8017.423303 C = 9620.274460 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.156 4.156 2 C 0.121 3.879 3 C 0.117 3.883 4 N -0.598 5.598 5 C 0.045 3.955 6 C 0.560 3.440 7 O -0.554 6.554 8 C -0.108 4.108 9 C -0.024 4.024 10 C -0.098 4.098 11 C 0.284 3.716 12 C -0.080 4.080 13 C -0.039 4.039 14 C 0.078 3.922 15 O -0.519 6.519 16 O -0.647 6.647 17 N -0.692 5.692 18 C 0.602 3.398 19 O -0.558 6.558 20 C -0.083 4.083 21 N -0.462 5.462 22 S 0.515 5.485 23 N -0.647 5.647 24 C 0.352 3.648 25 O -0.735 6.735 26 H 0.027 0.973 27 H 0.086 0.914 28 H 0.090 0.910 29 H 0.052 0.948 30 H 0.135 0.865 31 H 0.110 0.890 32 H 0.120 0.880 33 H 0.085 0.915 34 H 0.076 0.924 35 H 0.228 0.772 36 H 0.213 0.787 37 H 0.173 0.827 38 H 0.076 0.924 39 H 0.088 0.912 40 H 0.353 0.647 41 H 0.413 0.587 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.434 26.431 2.603 26.562 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 -0.215 4.215 2 C 0.016 3.984 3 C -0.005 4.005 4 N -0.328 5.328 5 C -0.096 4.096 6 C 0.347 3.653 7 O -0.432 6.432 8 C -0.111 4.111 9 C -0.042 4.042 10 C -0.115 4.115 11 C 0.274 3.726 12 C -0.081 4.081 13 C -0.058 4.058 14 C -0.003 4.003 15 O -0.464 6.464 16 O -0.480 6.480 17 N -0.349 5.349 18 C 0.384 3.616 19 O -0.434 6.434 20 C -0.272 4.272 21 N -0.311 5.311 22 S 0.555 5.445 23 N -0.521 5.521 24 C 0.136 3.864 25 O -0.648 6.648 26 H 0.046 0.954 27 H 0.105 0.895 28 H 0.109 0.891 29 H 0.070 0.930 30 H 0.153 0.847 31 H 0.128 0.872 32 H 0.138 0.862 33 H 0.103 0.897 34 H 0.094 0.906 35 H 0.244 0.756 36 H 0.230 0.770 37 H 0.190 0.810 38 H 0.094 0.906 39 H 0.106 0.894 40 H 0.189 0.811 41 H 0.253 0.747 Dipole moment (debyes) X Y Z Total from point charges 0.007 26.114 2.998 26.286 hybrid contribution 1.117 -1.465 -1.750 2.541 sum 1.124 24.650 1.248 24.707 Atomic orbital electron populations 1.22084 0.93316 1.01643 1.04460 1.21553 0.95571 0.93910 0.87340 1.22017 0.78079 0.93275 1.07158 1.47758 1.06967 1.71272 1.06819 1.22760 0.99993 1.04880 0.82010 1.18161 0.85940 0.76662 0.84503 1.90840 1.74576 1.50591 1.27233 1.20302 0.94559 0.99206 0.97059 1.22271 0.87428 0.97797 0.96659 1.22122 0.90979 0.98065 1.00302 1.30505 0.39356 1.02938 0.99847 1.22615 0.93111 0.97529 0.94844 1.21046 0.88222 0.97325 0.99202 1.20843 0.85099 0.97837 0.96517 1.94977 1.20872 1.73415 1.57177 1.93408 1.26372 1.71768 1.56428 1.45743 1.67284 1.04382 1.17470 1.16975 0.77149 0.82889 0.84558 1.90795 1.50767 1.67244 1.34572 1.22513 1.15501 0.93396 0.95799 1.71901 1.14932 1.38208 1.06079 1.81002 1.54079 0.87293 1.22147 1.77087 1.40709 1.23602 1.10680 1.21228 0.85851 0.90332 0.88969 1.93856 1.71059 1.61215 1.38633 0.95393 0.89488 0.89115 0.93005 0.84706 0.87191 0.86214 0.89695 0.90564 0.75562 0.77008 0.80962 0.90631 0.89426 0.81072 0.74691 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 182. 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 -0.16 -3.30 9.48 71.98 0.68 -2.62 16 2 C 0.12 2.88 2.88 44.99 0.13 3.01 16 3 C 0.12 1.48 5.07 86.38 0.44 1.92 16 4 N -0.60 -7.46 2.73 -849.93 -2.32 -9.78 16 5 C 0.04 0.24 8.42 127.77 1.08 1.32 16 6 C 0.56 9.82 7.35 86.86 0.64 10.46 16 7 O -0.55 -14.04 16.46 -3.78 -0.06 -14.11 16 8 C -0.11 -1.46 5.23 -20.04 -0.10 -1.57 16 9 C -0.02 -0.13 7.58 22.52 0.17 0.04 16 10 C -0.10 -0.84 10.08 22.40 0.23 -0.62 16 11 C 0.28 5.63 10.27 22.76 0.23 5.86 16 12 C -0.08 -1.61 6.30 -19.71 -0.12 -1.73 16 13 C -0.04 -0.68 9.62 22.50 0.22 -0.46 16 14 C 0.08 2.01 7.74 71.19 0.55 2.56 16 15 O -0.52 -18.74 15.05 -128.57 -1.94 -20.67 16 16 O -0.65 -22.23 18.54 -128.57 -2.38 -24.62 16 17 N -0.69 -20.01 4.52 -445.73 -2.01 -22.02 16 18 C 0.60 27.38 7.77 86.69 0.67 28.05 16 19 O -0.56 -31.53 15.38 13.47 0.21 -31.32 16 20 C -0.08 -4.11 6.69 41.98 0.28 -3.83 16 21 N -0.46 -17.64 10.83 -77.90 -0.84 -18.48 16 22 S 0.52 19.62 24.20 -56.49 -1.37 18.25 16 23 N -0.65 -35.94 12.18 -177.21 -2.16 -38.10 16 24 C 0.35 21.86 8.19 85.12 0.70 22.55 16 25 O -0.74 -55.56 17.64 -73.75 -1.30 -56.86 16 26 H 0.03 0.82 8.14 -2.39 -0.02 0.80 16 27 H 0.09 1.33 8.14 -2.39 -0.02 1.31 16 28 H 0.09 1.47 8.14 -2.39 -0.02 1.45 16 29 H 0.05 1.70 7.58 -2.39 -0.02 1.68 16 30 H 0.14 0.59 8.07 -2.38 -0.02 0.57 16 31 H 0.11 1.41 7.36 -2.39 -0.02 1.40 16 32 H 0.12 -0.52 6.85 -2.39 -0.02 -0.53 16 33 H 0.08 0.55 5.76 -2.38 -0.01 0.53 16 34 H 0.08 0.52 5.88 -2.39 -0.01 0.50 16 35 H 0.23 -0.94 5.29 -2.91 -0.02 -0.96 16 36 H 0.21 0.55 8.06 -2.91 -0.02 0.53 16 37 H 0.17 3.03 8.05 -2.91 -0.02 3.00 16 38 H 0.08 1.89 8.14 -2.39 -0.02 1.87 16 39 H 0.09 1.92 8.14 -2.39 -0.02 1.90 16 40 H 0.35 10.65 9.30 -74.06 -0.69 9.96 16 41 H 0.41 9.07 5.69 -92.71 -0.53 8.55 16 Total: -1.00 -110.32 368.79 -9.87 -120.19 By element: Atomic # 1 Polarization: 34.03 SS G_CDS: -1.47 Total: 32.55 kcal Atomic # 6 Polarization: 59.17 SS G_CDS: 5.78 Total: 64.96 kcal Atomic # 7 Polarization: -81.04 SS G_CDS: -7.33 Total: -88.38 kcal Atomic # 8 Polarization: -142.10 SS G_CDS: -5.48 Total: -147.57 kcal Atomic # 16 Polarization: 19.62 SS G_CDS: -1.37 Total: 18.25 kcal Total: -110.32 -9.87 -120.19 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. REAL300031102068.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 148.745 kcal (2) G-P(sol) polarization free energy of solvation -110.321 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 38.424 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.868 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -120.189 kcal (6) G-S(sol) free energy of system = (1) + (5) 28.556 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.57 seconds