Wall clock time and date at job start Wed Jan 15 2020 15:14:59 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 1.52999 * 1 3 3 N 1.46498 * 109.47221 * 2 1 4 4 C 1.34776 * 119.99639 * 82.62299 * 3 2 1 5 5 O 1.21603 * 119.99688 * 184.09467 * 4 3 2 6 6 C 1.47506 * 120.00503 * 3.82427 * 4 3 2 7 7 N 1.31180 * 122.57533 * 353.77290 * 6 4 3 8 8 S 1.56195 * 108.93106 * 179.89111 * 7 6 4 9 9 N 1.69334 * 97.40337 * 0.32562 * 8 7 6 10 10 C 1.30929 * 106.29879 * 359.81489 * 9 8 7 11 11 O 1.35792 * 123.73752 * 179.97438 * 10 9 8 12 12 C 1.46495 * 120.00012 * 262.62190 * 3 2 1 13 13 C 1.53943 * 113.74435 * 222.72248 * 12 3 2 14 14 N 1.47817 * 86.03866 * 222.08717 * 13 12 3 15 15 C 1.34773 * 134.45756 * 204.64798 * 14 13 12 16 16 O 1.21553 * 120.00046 * 180.45355 * 15 14 13 17 17 C 1.47859 * 119.99865 * 0.44343 * 15 14 13 18 18 C 1.39719 * 120.12416 * 171.28076 * 17 15 14 19 19 C 1.38072 * 120.22936 * 179.70557 * 18 17 15 20 20 C 1.38142 * 120.26718 * 0.58746 * 19 18 17 21 21 C 1.39598 * 119.89305 * 359.69237 * 20 19 18 22 22 C 1.38838 * 120.25968 * 0.02562 * 21 20 19 23 Xx 1.57053 * 106.89684 * 179.97438 * 21 20 19 24 23 O 1.41998 * 126.47523 * 180.02562 * 23 21 20 25 24 O 1.42088 * 107.04775 * 359.97438 * 23 21 20 26 25 C 1.42636 * 108.82165 * 0.02562 * 25 23 21 27 26 C 1.47578 * 91.04903 * 24.54798 * 14 13 12 28 27 H 1.09001 * 109.47139 * 179.97438 * 1 2 3 29 28 H 1.08996 * 109.46891 * 299.99944 * 1 2 3 30 29 H 1.08998 * 109.46976 * 59.99939 * 1 2 3 31 30 H 1.09000 * 109.47308 * 239.99456 * 2 1 3 32 31 H 1.09009 * 109.47274 * 120.00443 * 2 1 3 33 32 H 1.08998 * 112.94520 * 354.31507 * 12 3 2 34 33 H 1.09002 * 113.76699 * 336.34991 * 13 12 3 35 34 H 1.08990 * 113.77385 * 107.74599 * 13 12 3 36 35 H 1.07997 * 119.88539 * 359.97438 * 18 17 15 37 36 H 1.08001 * 119.86390 * 180.25542 * 19 18 17 38 37 H 1.08002 * 120.20106 * 179.97438 * 22 21 20 39 38 H 0.96706 * 113.99996 * 179.97438 * 24 23 21 40 39 H 1.09004 * 109.50074 * 240.00784 * 26 25 23 41 40 H 1.09005 * 109.46432 * 119.96364 * 26 25 23 42 41 H 1.09001 * 113.77194 * 221.15612 * 27 14 13 43 42 H 1.08996 * 113.77470 * 89.75908 * 27 14 13 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 7 2.0183 1.3812 0.0000 4 6 2.1017 2.0664 1.1576 5 8 2.4358 3.2356 1.1493 6 6 1.7818 1.3999 2.4340 7 7 1.2980 0.1820 2.4930 8 16 1.0817 -0.2054 3.9906 9 7 1.6176 1.2493 4.6718 10 6 1.9649 2.0180 3.6705 11 8 2.4492 3.2779 3.8195 12 6 2.4161 2.0175 -1.2582 13 6 3.7145 2.8380 -1.1545 14 7 3.0210 3.8482 -1.9813 15 6 3.4274 4.8248 -2.8165 16 8 2.6076 5.5299 -3.3717 17 6 4.8705 5.0385 -3.0573 18 6 5.2917 5.9221 -4.0543 19 6 6.6387 6.1280 -4.2770 20 6 7.5800 5.4531 -3.5241 21 6 7.1683 4.5640 -2.5298 22 6 5.8161 4.3548 -2.2945 23 8 8.5296 3.0295 -0.8190 24 8 9.5753 4.5695 -2.5422 25 6 9.0856 5.4636 -3.5398 26 6 1.7057 3.3565 -1.5273 27 1 -0.3633 -1.0277 -0.0005 28 1 -0.3633 0.5138 0.8900 29 1 -0.3633 0.5138 -0.8900 30 1 1.8934 -0.5139 -0.8899 31 1 1.8934 -0.5139 0.8900 32 1 2.3966 1.3323 -2.1056 33 1 3.9400 3.1775 -0.1435 34 1 4.5679 2.3745 -1.6491 35 1 4.5611 6.4492 -4.6500 36 1 6.9577 6.8154 -5.0464 37 1 5.4986 3.6664 -1.5253 38 1 9.4289 2.7912 -0.5551 39 1 9.4413 5.1454 -4.5198 40 1 9.4448 6.4715 -3.3321 41 1 0.9583 3.3059 -2.3191 42 1 1.3398 3.8486 -0.6262 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300032991633.mol2 43 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 15:14:59 Heat of formation + Delta-G solvation = 92.571654 kcal Electronic energy + Delta-G solvation = -34223.595914 eV Core-core repulsion = 29340.246410 eV Total energy + Delta-G solvation = -4883.349504 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 16.22 seconds Orbital eigenvalues (eV) -42.53369 -41.58921 -40.57789 -39.61019 -38.34671 -36.87030 -36.70022 -34.61010 -33.44463 -32.30340 -32.18231 -31.71163 -31.55697 -30.08215 -27.93811 -27.53969 -26.96633 -24.58371 -24.18655 -23.94636 -22.90124 -21.48756 -20.73709 -20.18147 -19.56272 -18.63720 -18.37884 -17.94098 -17.27408 -17.14557 -16.93225 -16.66802 -16.25499 -16.13301 -15.79608 -15.64525 -15.39778 -15.15123 -15.01341 -14.86005 -14.60645 -14.48117 -14.40501 -14.14030 -14.02867 -13.93793 -13.54798 -13.35604 -13.35158 -13.15513 -12.75825 -12.72997 -12.25761 -12.16622 -11.78057 -11.55930 -11.39606 -11.01337 -10.92865 -10.89746 -10.80198 -10.52008 -10.06645 -10.00703 -9.86473 -9.77475 -9.40917 -8.57123 -6.69169 -2.98456 -1.04666 -0.66701 -0.43281 0.77492 1.14157 1.24588 1.36863 1.49670 1.94506 2.11858 2.42990 2.51383 2.59191 2.88628 3.11479 3.15320 3.28873 3.53026 3.67134 3.73895 3.87582 3.98830 4.08035 4.12572 4.14627 4.17409 4.21334 4.26776 4.27709 4.38465 4.44366 4.47231 4.53927 4.57526 4.70242 4.74037 4.79107 4.95627 4.99699 5.01594 5.17772 5.47123 5.67441 6.07433 6.25066 6.38995 6.61908 7.08310 7.13725 7.18065 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.011767 B = 0.002676 C = 0.002409 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2378.972338 B =10462.375852 C =11619.606357 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.149 4.149 2 C 0.098 3.902 3 N -0.587 5.587 4 C 0.600 3.400 5 O -0.542 6.542 6 C -0.085 4.085 7 N -0.441 5.441 8 S 0.489 5.511 9 N -0.647 5.647 10 C 0.355 3.645 11 O -0.735 6.735 12 C 0.132 3.868 13 C 0.065 3.935 14 N -0.625 5.625 15 C 0.582 3.418 16 O -0.545 6.545 17 C -0.077 4.077 18 C -0.031 4.031 19 C -0.011 4.011 20 C -0.082 4.082 21 C 0.267 3.733 22 C -0.126 4.126 23 O -0.999 6.999 24 O -0.409 6.409 25 C 0.080 3.920 26 C 0.100 3.900 27 H 0.086 0.914 28 H 0.023 0.977 29 H 0.065 0.935 30 H 0.117 0.883 31 H 0.091 0.909 32 H 0.183 0.817 33 H 0.076 0.924 34 H 0.109 0.891 35 H 0.202 0.798 36 H 0.257 0.743 37 H 0.155 0.845 38 H 0.278 0.722 39 H 0.250 0.750 40 H 0.244 0.756 41 H 0.118 0.882 42 H 0.067 0.933 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.696 3.078 -32.413 32.670 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 -0.207 4.207 2 C -0.024 4.024 3 N -0.321 5.321 4 C 0.384 3.616 5 O -0.418 6.418 6 C -0.273 4.273 7 N -0.290 5.290 8 S 0.530 5.470 9 N -0.520 5.520 10 C 0.139 3.861 11 O -0.648 6.648 12 C 0.027 3.973 13 C -0.058 4.058 14 N -0.357 5.357 15 C 0.373 3.627 16 O -0.425 6.425 17 C -0.080 4.080 18 C -0.049 4.049 19 C -0.027 4.027 20 C -0.083 4.083 21 C 0.255 3.745 22 C -0.144 4.144 23 O -0.814 6.814 24 O -0.351 6.351 25 C -0.002 4.002 26 C -0.022 4.022 27 H 0.105 0.895 28 H 0.042 0.958 29 H 0.084 0.916 30 H 0.135 0.865 31 H 0.108 0.892 32 H 0.200 0.800 33 H 0.094 0.906 34 H 0.127 0.873 35 H 0.219 0.781 36 H 0.273 0.727 37 H 0.172 0.828 38 H 0.106 0.894 39 H 0.263 0.737 40 H 0.257 0.743 41 H 0.136 0.864 42 H 0.085 0.915 Dipole moment (debyes) X Y Z Total from point charges 1.388 3.037 -31.766 31.941 hybrid contribution 1.576 0.442 1.789 2.425 sum 2.964 3.480 -29.978 30.324 Atomic orbital electron populations 1.21990 0.94967 1.02981 1.00752 1.22232 0.95571 0.79624 1.04976 1.47766 1.64308 1.15687 1.04301 1.17107 0.77057 0.85022 0.82376 1.90742 1.47598 1.17065 1.86394 1.22529 1.14321 0.92600 0.97869 1.72696 1.15422 1.15474 1.25456 1.81107 1.54216 1.21441 0.90233 1.77077 1.38647 1.07379 1.28866 1.21197 0.86439 0.91709 0.86785 1.93849 1.64284 1.14796 1.91859 1.23392 0.92308 0.94089 0.87466 1.24111 0.98476 0.87270 0.95963 1.49663 1.11382 1.32743 1.41962 1.17690 0.87682 0.78326 0.79031 1.90815 1.54307 1.45670 1.51720 1.19960 0.89843 0.99720 0.98490 1.22274 0.98573 0.91637 0.92448 1.21750 0.87460 0.96314 0.97226 1.23187 1.02704 0.91908 0.90503 1.29463 0.69440 0.90602 0.84982 1.22350 0.88984 1.01251 1.01862 1.93480 1.25022 1.83478 1.79465 1.95407 1.84176 1.27852 1.27615 1.23193 0.85257 0.96355 0.95414 1.23682 0.87098 0.91658 0.99797 0.89491 0.95754 0.91646 0.86456 0.89152 0.80003 0.90584 0.87332 0.78131 0.72675 0.82762 0.89437 0.73683 0.74282 0.86399 0.91505 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 173. 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 -3.51 9.64 71.98 0.69 -2.82 16 2 C 0.10 2.52 5.75 86.38 0.50 3.02 16 3 N -0.59 -19.49 2.75 -807.26 -2.22 -21.71 16 4 C 0.60 28.93 7.02 86.69 0.61 29.54 16 5 O -0.54 -30.48 11.45 13.27 0.15 -30.33 16 6 C -0.09 -4.54 6.36 41.98 0.27 -4.27 16 7 N -0.44 -18.79 5.97 -77.91 -0.46 -19.25 16 8 S 0.49 20.69 24.20 -56.49 -1.37 19.32 16 9 N -0.65 -38.30 12.18 -177.22 -2.16 -40.46 16 10 C 0.35 23.24 8.18 85.12 0.70 23.93 16 11 O -0.74 -57.73 17.66 -73.90 -1.30 -59.03 16 12 C 0.13 3.36 4.60 46.75 0.21 3.57 16 13 C 0.07 2.00 5.66 86.44 0.49 2.49 16 14 N -0.62 -17.47 3.61 -839.87 -3.03 -20.50 16 15 C 0.58 14.62 7.98 86.79 0.69 15.31 16 16 O -0.55 -15.42 17.11 -3.88 -0.07 -15.49 16 17 C -0.08 -1.35 5.87 -20.09 -0.12 -1.47 16 18 C -0.03 -0.15 9.59 22.59 0.22 0.06 16 19 C -0.01 0.04 10.02 22.21 0.22 0.26 16 20 C -0.08 -0.50 6.31 -19.60 -0.12 -0.62 16 21 C 0.27 6.39 10.26 22.74 0.23 6.62 16 22 C -0.13 -3.07 9.12 22.70 0.21 -2.87 16 23 O -1.00 -61.29 18.54 -128.57 -2.38 -63.67 16 24 O -0.41 -11.68 15.05 -128.57 -1.93 -13.61 16 25 C 0.08 0.30 7.74 71.19 0.55 0.85 16 26 C 0.10 2.84 8.17 86.49 0.71 3.55 16 27 H 0.09 1.62 8.14 -2.39 -0.02 1.60 16 28 H 0.02 0.75 6.85 -2.39 -0.02 0.73 16 29 H 0.06 1.29 8.14 -2.39 -0.02 1.28 16 30 H 0.12 1.90 7.85 -2.39 -0.02 1.88 16 31 H 0.09 2.80 5.30 -2.38 -0.01 2.79 16 32 H 0.18 2.62 7.89 -2.39 -0.02 2.60 16 33 H 0.08 3.25 5.67 -2.39 -0.01 3.24 16 34 H 0.11 2.85 6.49 -2.39 -0.02 2.83 16 35 H 0.20 0.12 7.67 -2.91 -0.02 0.10 16 36 H 0.26 -4.45 8.06 -2.91 -0.02 -4.48 16 37 H 0.16 4.91 3.96 -2.91 -0.01 4.90 16 38 H 0.28 16.57 9.30 -74.05 -0.69 15.88 16 39 H 0.25 -1.95 8.14 -2.38 -0.02 -1.97 16 40 H 0.24 -1.56 8.14 -2.38 -0.02 -1.58 16 41 H 0.12 2.55 8.14 -2.39 -0.02 2.53 16 42 H 0.07 2.53 6.34 -2.39 -0.02 2.52 16 Total: -1.00 -143.03 366.86 -9.68 -152.71 By element: Atomic # 1 Polarization: 35.81 SS G_CDS: -0.95 Total: 34.85 kcal Atomic # 6 Polarization: 71.11 SS G_CDS: 6.05 Total: 77.17 kcal Atomic # 7 Polarization: -94.05 SS G_CDS: -7.87 Total: -101.93 kcal Atomic # 8 Polarization: -176.59 SS G_CDS: -5.54 Total: -182.13 kcal Atomic # 16 Polarization: 20.69 SS G_CDS: -1.37 Total: 19.32 kcal Total: -143.03 -9.68 -152.71 kcal The number of atoms in the molecule is 42 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. REAL300032991633.mol2 43 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 245.286 kcal (2) G-P(sol) polarization free energy of solvation -143.035 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 102.251 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.679 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -152.714 kcal (6) G-S(sol) free energy of system = (1) + (5) 92.572 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.22 seconds