Wall clock time and date at job start Wed Jan 15 2020 11:57:04 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 O 2 2 C 1.21595 * 1 3 3 N 1.34769 * 119.99864 * 2 1 4 4 C 1.46500 * 120.00241 * 359.97438 * 3 2 1 5 5 C 1.53006 * 109.46998 * 180.02562 * 4 3 2 6 6 N 1.46500 * 109.46998 * 180.02562 * 5 4 3 7 7 C 1.34769 * 120.00237 * 180.02562 * 6 5 4 8 8 O 1.21552 * 119.99686 * 359.97438 * 7 6 5 9 9 C 1.47854 * 120.00288 * 180.02562 * 7 6 5 10 10 C 1.39725 * 120.12789 * 359.97438 * 9 7 6 11 11 C 1.38061 * 120.23410 * 179.97438 * 10 9 7 12 12 C 1.38143 * 120.27077 * 0.02562 * 11 10 9 13 13 C 1.39603 * 119.88961 * 359.97438 * 12 11 10 14 14 C 1.38847 * 120.25961 * 359.74592 * 13 12 11 15 Xx 1.57055 * 106.89575 * 179.97438 * 13 12 11 16 15 O 1.42003 * 126.47592 * 180.02562 * 15 13 12 17 16 O 1.42083 * 107.05018 * 0.02562 * 15 13 12 18 17 C 1.42641 * 108.82167 * 359.97438 * 17 15 13 19 18 C 1.47513 * 119.99911 * 179.97438 * 2 1 3 20 19 N 1.31169 * 122.58066 * 179.70608 * 19 2 1 21 20 S 1.56199 * 108.93838 * 179.89417 * 20 19 2 22 21 N 1.69341 * 97.39620 * 0.32791 * 21 20 19 23 22 C 1.30923 * 106.29907 * 359.81232 * 22 21 20 24 23 O 1.35795 * 123.73615 * 179.97438 * 23 22 21 25 24 H 0.97010 * 119.99849 * 180.02562 * 3 2 1 26 25 H 1.09000 * 109.47175 * 60.00333 * 4 3 2 27 26 H 1.09001 * 109.47297 * 299.99840 * 4 3 2 28 27 H 1.08993 * 109.46955 * 300.00226 * 5 4 3 29 28 H 1.09000 * 109.47050 * 60.00054 * 5 4 3 30 29 H 0.97010 * 119.99909 * 359.97438 * 6 5 4 31 30 H 1.07997 * 119.88217 * 359.95111 * 10 9 7 32 31 H 1.07998 * 119.86693 * 179.97438 * 11 10 9 33 32 H 1.08001 * 120.20029 * 180.27054 * 14 13 12 34 33 H 0.96696 * 114.00263 * 179.97438 * 16 15 13 35 34 H 1.09002 * 109.50190 * 240.01414 * 18 17 15 36 35 H 1.09007 * 109.46542 * 119.96737 * 18 17 15 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2159 0.0000 0.0000 3 7 1.8898 1.1671 0.0000 4 6 1.1573 2.4359 -0.0006 5 6 2.1516 3.5988 -0.0011 6 7 1.4191 4.8676 -0.0010 7 6 2.0930 6.0347 -0.0020 8 8 3.3085 6.0347 -0.0024 9 6 1.3537 7.3152 -0.0013 10 6 -0.0435 7.3183 -0.0003 11 6 -0.7360 8.5127 0.0008 12 6 -0.0532 9.7136 0.0004 13 6 1.3429 9.7200 -0.0006 14 6 2.0481 8.5240 0.0041 15 8 3.1280 11.7070 -0.0032 16 8 0.6100 12.0128 -0.0004 17 6 -0.5217 11.1445 0.0005 18 6 1.9535 -1.2775 0.0006 19 7 3.2638 -1.3366 -0.0051 20 16 3.7037 -2.8354 0.0002 21 7 2.1538 -3.5175 0.0009 22 6 1.3113 -2.5153 0.0010 23 8 -0.0384 -2.6647 0.0010 24 1 2.8599 1.1671 -0.0004 25 1 0.5303 2.4939 0.8892 26 1 0.5310 2.4935 -0.8908 27 1 2.7782 3.5414 0.8889 28 1 2.7783 3.5407 -0.8911 29 1 0.4490 4.8676 -0.0011 30 1 -0.5837 6.3832 -0.0008 31 1 -1.8160 8.5082 0.0011 32 1 3.1281 8.5301 0.0077 33 1 3.1981 12.6714 -0.0039 34 1 -1.1238 11.3306 -0.8888 35 1 -1.1216 11.3306 0.8915 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300031639209.mol2 36 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 11:57:04 Heat of formation + Delta-G solvation = 9.225496 kcal Electronic energy + Delta-G solvation = -26123.772683 eV Core-core repulsion = 21676.110397 eV Total energy + Delta-G solvation = -4447.662286 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 336.076 amu Computer time = 1.88 seconds Orbital eigenvalues (eV) -41.89263 -41.28160 -40.21541 -39.41999 -37.09417 -36.70512 -35.38595 -34.56142 -33.07929 -32.41075 -32.17785 -31.66938 -30.29625 -27.79304 -26.91490 -24.45433 -23.93827 -23.43050 -22.38510 -21.44165 -20.88306 -19.56042 -19.30554 -18.33811 -17.71091 -17.30910 -17.16724 -16.86365 -16.59813 -16.32559 -16.11076 -15.69239 -15.54719 -15.40926 -15.28553 -14.98447 -14.74670 -14.72816 -14.41508 -14.26864 -13.95864 -13.45707 -13.20055 -12.95475 -12.87565 -12.56893 -12.35864 -11.64583 -11.43158 -11.32820 -11.00889 -10.92083 -10.80992 -10.56854 -10.37321 -10.13592 -10.02501 -9.86146 -9.42513 -8.55866 -6.68496 -2.95663 -1.02621 -0.62604 -0.40961 0.77638 1.24246 1.30744 1.48651 1.58175 2.10383 2.32288 2.51138 2.59415 2.71632 3.17033 3.23632 3.35838 3.53892 3.74626 3.90023 4.02507 4.14364 4.15004 4.16014 4.28981 4.33380 4.40836 4.44984 4.61627 4.66471 4.81647 4.83843 4.97512 4.99331 5.07348 5.37866 6.18378 6.22455 6.53271 6.88283 7.11117 7.20679 7.21865 Molecular weight = 336.08amu Principal moments of inertia in cm(-1) A = 0.030412 B = 0.001795 C = 0.001697 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 920.470673 B =15591.247634 C =16495.806974 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.547 6.547 2 C 0.607 3.393 3 N -0.705 5.705 4 C 0.113 3.887 5 C 0.118 3.882 6 N -0.690 5.690 7 C 0.560 3.440 8 O -0.567 6.567 9 C -0.074 4.074 10 C -0.045 4.045 11 C -0.012 4.012 12 C -0.080 4.080 13 C 0.273 3.727 14 C -0.090 4.090 15 O -1.018 7.018 16 O -0.411 6.411 17 C 0.075 3.925 18 C -0.084 4.084 19 N -0.473 5.473 20 S 0.509 5.491 21 N -0.643 5.643 22 C 0.356 3.644 23 O -0.729 6.729 24 H 0.416 0.584 25 H 0.085 0.915 26 H 0.085 0.915 27 H 0.080 0.920 28 H 0.080 0.920 29 H 0.426 0.574 30 H 0.215 0.785 31 H 0.255 0.745 32 H 0.146 0.854 33 H 0.276 0.724 34 H 0.246 0.754 35 H 0.246 0.754 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.087 21.306 0.026 24.018 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 O -0.422 6.422 2 C 0.389 3.611 3 N -0.360 5.360 4 C -0.011 4.011 5 C -0.006 4.006 6 N -0.344 5.344 7 C 0.347 3.653 8 O -0.447 6.447 9 C -0.078 4.078 10 C -0.063 4.063 11 C -0.029 4.029 12 C -0.081 4.081 13 C 0.262 3.738 14 C -0.108 4.108 15 O -0.834 6.834 16 O -0.353 6.353 17 C -0.006 4.006 18 C -0.273 4.273 19 N -0.322 5.322 20 S 0.549 5.451 21 N -0.517 5.517 22 C 0.140 3.860 23 O -0.642 6.642 24 H 0.253 0.747 25 H 0.103 0.897 26 H 0.103 0.897 27 H 0.098 0.902 28 H 0.098 0.902 29 H 0.266 0.734 30 H 0.232 0.768 31 H 0.271 0.729 32 H 0.164 0.836 33 H 0.104 0.896 34 H 0.259 0.741 35 H 0.259 0.741 Dipole moment (debyes) X Y Z Total from point charges -9.643 19.777 0.023 22.003 hybrid contribution 0.326 2.003 0.001 2.029 sum -9.318 21.779 0.024 23.689 Atomic orbital electron populations 1.90778 1.14253 1.86906 1.50284 1.16776 0.85750 0.82239 0.76329 1.45392 1.11108 1.03994 1.75486 1.21513 0.94572 0.80668 1.04326 1.21354 0.94234 0.80945 1.04075 1.45319 1.11655 1.03716 1.73728 1.18015 0.86651 0.83947 0.76734 1.90908 1.15496 1.87651 1.50597 1.19722 0.94755 0.88003 1.05287 1.22503 0.89903 1.03126 0.90746 1.21783 1.03999 0.83807 0.93277 1.23154 0.84279 1.01817 0.98890 1.29247 0.81757 0.52150 1.10672 1.21547 1.04710 0.87178 0.97406 1.93460 1.73392 1.16695 1.99875 1.95413 1.46445 1.64921 1.28542 1.23206 0.93693 0.83028 1.00700 1.22621 0.88543 0.98190 1.17962 1.71970 1.15728 1.28237 1.16248 1.81059 1.15829 0.88391 1.59843 1.77097 1.01678 1.28590 1.44306 1.21170 0.92685 0.86627 0.85558 1.93847 1.05838 1.91838 1.72672 0.74750 0.89685 0.89704 0.90157 0.90155 0.73384 0.76800 0.72895 0.83607 0.89648 0.74131 0.74070 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 O -0.55 -28.15 15.72 13.47 0.21 -27.94 16 2 C 0.61 26.55 7.81 86.69 0.68 27.23 16 3 N -0.70 -20.08 5.55 -466.29 -2.59 -22.67 16 4 C 0.11 1.99 5.79 86.38 0.50 2.49 16 5 C 0.12 1.52 5.79 86.38 0.50 2.02 16 6 N -0.69 -4.68 5.51 -465.97 -2.57 -7.24 16 7 C 0.56 7.16 7.77 86.79 0.67 7.84 16 8 O -0.57 -13.99 16.35 -3.88 -0.06 -14.06 16 9 C -0.07 -0.47 5.87 -20.09 -0.12 -0.59 16 10 C -0.05 0.33 9.54 22.59 0.22 0.54 16 11 C -0.01 0.14 10.02 22.21 0.22 0.37 16 12 C -0.08 0.07 6.31 -19.60 -0.12 -0.05 16 13 C 0.27 4.51 10.26 22.75 0.23 4.75 16 14 C -0.09 -1.43 9.64 22.70 0.22 -1.21 16 15 O -1.02 -56.57 18.54 -128.57 -2.38 -58.95 16 16 O -0.41 -9.68 15.05 -128.57 -1.93 -11.61 16 17 C 0.08 -0.11 7.74 71.20 0.55 0.44 16 18 C -0.08 -4.17 6.69 41.98 0.28 -3.89 16 19 N -0.47 -19.46 10.83 -77.89 -0.84 -20.30 16 20 S 0.51 20.38 24.20 -56.49 -1.37 19.01 16 21 N -0.64 -35.67 12.18 -177.22 -2.16 -37.82 16 22 C 0.36 21.76 8.19 85.12 0.70 22.46 16 23 O -0.73 -53.25 17.64 -73.77 -1.30 -54.55 16 24 H 0.42 10.47 7.96 -92.70 -0.74 9.73 16 25 H 0.08 1.41 8.14 -2.39 -0.02 1.39 16 26 H 0.08 1.40 8.14 -2.39 -0.02 1.39 16 27 H 0.08 1.17 8.14 -2.39 -0.02 1.15 16 28 H 0.08 1.17 8.14 -2.39 -0.02 1.15 16 29 H 0.43 -1.03 6.50 -92.70 -0.60 -1.63 16 30 H 0.22 -3.43 6.39 -2.91 -0.02 -3.45 16 31 H 0.26 -6.22 8.06 -2.91 -0.02 -6.24 16 32 H 0.15 3.58 7.65 -2.91 -0.02 3.56 16 33 H 0.28 14.91 9.30 -74.06 -0.69 14.22 16 34 H 0.25 -2.89 8.14 -2.39 -0.02 -2.91 16 35 H 0.25 -2.90 8.14 -2.38 -0.02 -2.92 16 Total: -1.00 -145.64 337.70 -12.68 -158.32 By element: Atomic # 1 Polarization: 17.64 SS G_CDS: -2.21 Total: 15.43 kcal Atomic # 6 Polarization: 57.85 SS G_CDS: 4.53 Total: 62.38 kcal Atomic # 7 Polarization: -79.89 SS G_CDS: -8.16 Total: -88.04 kcal Atomic # 8 Polarization: -161.64 SS G_CDS: -5.47 Total: -167.11 kcal Atomic # 16 Polarization: 20.38 SS G_CDS: -1.37 Total: 19.01 kcal Total: -145.64 -12.68 -158.32 kcal The number of atoms in the molecule is 35 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. REAL300031639209.mol2 36 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 167.545 kcal (2) G-P(sol) polarization free energy of solvation -145.643 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 21.902 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -12.676 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -158.319 kcal (6) G-S(sol) free energy of system = (1) + (5) 9.225 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.88 seconds