Wall clock time and date at job start Wed Jan 15 2020 15:11:53 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.53001 * 1 3 3 H 1.08992 * 109.47820 * 2 1 4 4 C 1.53003 * 109.46949 * 120.00220 * 2 1 3 5 5 C 1.52996 * 109.47301 * 184.99469 * 4 2 1 6 6 N 1.46498 * 109.47059 * 179.97438 * 5 4 2 7 7 C 1.34777 * 119.99828 * 179.72339 * 6 5 4 8 8 O 1.21593 * 119.99949 * 0.28071 * 7 6 5 9 9 C 1.47511 * 119.99935 * 180.27949 * 7 6 5 10 10 N 1.31166 * 122.58213 * 359.70668 * 9 7 6 11 11 S 1.56191 * 108.93806 * 179.88966 * 10 9 7 12 12 N 1.69338 * 97.40054 * 0.33237 * 11 10 9 13 13 C 1.30923 * 106.29785 * 359.80418 * 12 11 10 14 14 O 1.35786 * 123.73800 * 179.97438 * 13 12 11 15 15 N 1.46503 * 109.46962 * 239.99625 * 2 1 3 16 16 C 1.34775 * 119.99699 * 85.00331 * 15 2 1 17 17 O 1.21281 * 120.00101 * 0.02562 * 16 15 2 18 18 C 1.50703 * 120.00148 * 180.02562 * 16 15 2 19 19 C 1.52999 * 109.46964 * 180.02562 * 18 16 15 20 20 O 1.42660 * 109.50429 * 294.88924 * 19 18 16 21 Xx 1.42106 * 108.78387 * 240.01752 * 20 19 18 22 21 O 1.42000 * 126.47445 * 180.02562 * 21 20 19 23 22 C 1.57022 * 107.04510 * 0.02562 * 21 20 19 24 23 C 1.39092 * 132.97052 * 179.97438 * 23 21 20 25 24 C 1.38066 * 119.70885 * 180.02562 * 24 23 21 26 25 C 1.38396 * 120.05850 * 359.97438 * 25 24 23 27 26 C 1.38364 * 120.38165 * 359.97438 * 26 25 24 28 27 C 1.37981 * 120.07449 * 0.03409 * 27 26 25 29 28 H 1.09003 * 109.46585 * 300.00438 * 1 2 3 30 29 H 1.09008 * 109.46576 * 59.99240 * 1 2 3 31 30 H 1.08992 * 109.47820 * 180.02562 * 1 2 3 32 31 H 1.09004 * 109.47038 * 64.99479 * 4 2 1 33 32 H 1.09000 * 109.46939 * 305.00131 * 4 2 1 34 33 H 1.09004 * 109.47066 * 60.00027 * 5 4 2 35 34 H 1.08994 * 109.46974 * 300.00175 * 5 4 2 36 35 H 0.97001 * 120.00384 * 0.02562 * 6 5 4 37 36 H 0.97002 * 120.00479 * 265.00508 * 15 2 1 38 37 H 1.09008 * 109.46987 * 300.00114 * 18 16 15 39 38 H 1.08991 * 109.46864 * 59.99809 * 18 16 15 40 39 H 1.09000 * 109.50256 * 54.92901 * 19 18 16 41 40 H 0.96706 * 114.00337 * 359.97438 * 22 21 20 42 41 H 1.07999 * 120.14353 * 0.04591 * 24 23 21 43 42 H 1.07999 * 119.96612 * 179.97438 * 25 24 23 44 43 H 1.07998 * 119.80776 * 179.97438 * 26 25 24 45 44 H 1.08000 * 119.96195 * 180.02562 * 27 26 25 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 1 1.8934 1.0275 0.0000 4 6 2.0400 -0.7213 1.2493 5 6 3.5648 -0.6135 1.3137 6 7 4.0530 -1.3037 2.5102 7 6 5.3743 -1.3443 2.7727 8 8 6.1607 -0.8037 2.0192 9 6 5.8663 -2.0445 3.9742 10 7 5.0632 -2.6394 4.8236 11 16 5.9160 -3.2757 5.9670 12 7 7.4360 -2.7858 5.4039 13 6 7.2208 -2.1197 4.2976 14 8 8.2071 -1.5632 3.5483 15 7 2.0183 -0.6907 -1.1962 16 6 2.1471 -0.0184 -2.3571 17 8 1.8591 1.1585 -2.4115 18 6 2.6488 -0.7289 -3.5878 19 6 2.7010 0.2544 -4.7587 20 8 1.3783 0.6786 -5.0839 21 8 -0.1087 0.5578 -7.1355 22 6 2.3781 -0.4048 -6.9864 23 6 2.6869 -0.9690 -8.2197 24 6 3.9257 -1.5456 -8.4175 25 6 4.8550 -1.5606 -7.3921 26 6 4.5515 -0.9993 -6.1644 27 6 3.3166 -0.4204 -5.9550 28 1 -0.3632 0.5139 0.8900 29 1 -0.3633 0.5140 -0.8900 30 1 -0.3634 -1.0275 0.0005 31 1 1.7515 -1.7716 1.2056 32 1 1.6053 -0.2618 2.1370 33 1 3.8532 0.4367 1.3574 34 1 3.9993 -1.0730 0.4260 35 1 3.4256 -1.7352 3.1112 36 1 2.2490 -1.6319 -1.1526 37 1 3.6480 -1.1216 -3.3986 38 1 1.9759 -1.5506 -3.8325 39 1 3.3020 1.1201 -4.4804 40 1 -0.7829 1.0170 -6.6161 41 1 1.9609 -0.9559 -9.0192 42 1 4.1697 -1.9852 -9.3733 43 1 5.8227 -2.0130 -7.5511 44 1 5.2820 -1.0144 -5.3690 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300032971899.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 15:11:53 Heat of formation + Delta-G solvation = 45.772296 kcal Electronic energy + Delta-G solvation = -32755.592751 eV Core-core repulsion = 27842.902396 eV Total energy + Delta-G solvation = -4912.690355 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 = 23.57 seconds Orbital eigenvalues (eV) -40.54804 -39.88581 -39.33205 -37.61130 -36.75917 -35.78860 -34.18338 -32.53286 -32.28262 -32.09494 -31.83591 -31.15396 -30.03417 -29.72620 -28.84631 -25.52648 -24.99013 -23.31333 -22.96725 -21.86974 -20.99327 -20.42524 -20.30927 -18.84357 -17.81146 -17.54256 -16.94640 -16.61041 -16.53944 -16.40369 -15.63245 -15.49842 -15.28837 -15.06504 -14.75981 -14.73671 -14.50576 -14.15979 -13.90280 -13.76148 -13.61839 -13.46522 -13.38240 -13.11373 -12.83727 -12.80338 -12.62016 -12.24337 -12.09474 -11.83743 -11.50952 -11.43627 -11.27987 -11.06847 -10.70016 -10.36220 -10.33041 -10.32470 -10.11473 -9.97651 -9.58709 -9.31639 -9.21559 -9.01790 -8.93780 -8.59974 -8.39731 -7.40265 -6.32970 -5.84573 -2.26169 0.07438 0.14794 1.59480 2.53400 2.58272 2.74039 2.98359 3.39785 3.54801 3.64136 3.65363 3.70051 3.95092 4.13820 4.16325 4.43845 4.55922 4.65308 4.67698 4.72132 4.78540 4.84087 4.90637 4.94754 5.08383 5.17470 5.26989 5.27780 5.32384 5.38487 5.50011 5.53278 5.56611 5.59136 5.76199 5.81131 5.96092 6.04121 6.10014 6.12436 6.19782 6.38388 6.75743 6.92012 7.14529 7.36081 8.02383 8.14594 8.54936 8.98078 9.47048 Molecular weight = 378.12amu Principal moments of inertia in cm(-1) A = 0.011983 B = 0.001736 C = 0.001564 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2336.132190 B =16128.978027 C =17894.069649 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.162 4.162 2 C 0.146 3.854 3 H 0.092 0.908 4 C -0.139 4.139 5 C 0.124 3.876 6 N -0.732 5.732 7 C 0.604 3.396 8 O -0.504 6.504 9 C -0.052 4.052 10 N -0.498 5.498 11 S 0.388 5.612 12 N -0.598 5.598 13 C 0.384 3.616 14 O -0.659 6.659 15 N -0.728 5.728 16 C 0.520 3.480 17 O -0.527 6.527 18 C -0.161 4.161 19 C 0.129 3.871 20 O -0.377 6.377 21 O -0.592 6.592 22 C 0.243 3.757 23 C -0.124 4.124 24 C -0.081 4.081 25 C -0.104 4.104 26 C -0.091 4.091 27 C -0.076 4.076 28 H 0.066 0.934 29 H 0.062 0.938 30 H 0.056 0.944 31 H 0.076 0.924 32 H 0.087 0.913 33 H 0.065 0.935 34 H 0.064 0.936 35 H 0.403 0.597 36 H 0.400 0.600 37 H 0.101 0.899 38 H 0.100 0.900 39 H 0.104 0.896 40 H 0.349 0.651 41 H 0.164 0.836 42 H 0.161 0.839 43 H 0.153 0.847 44 H 0.163 0.837 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -13.654 -3.408 -22.972 26.940 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 -0.220 4.220 2 C 0.042 3.958 3 H 0.110 0.890 4 C -0.177 4.177 5 C 0.000 4.000 6 N -0.387 5.387 7 C 0.386 3.614 8 O -0.376 6.376 9 C -0.245 4.245 10 N -0.345 5.345 11 S 0.427 5.573 12 N -0.474 5.474 13 C 0.166 3.834 14 O -0.566 6.566 15 N -0.381 5.381 16 C 0.306 3.694 17 O -0.403 6.403 18 C -0.201 4.201 19 C 0.066 3.934 20 O -0.317 6.317 21 O -0.424 6.424 22 C 0.227 3.773 23 C -0.142 4.142 24 C -0.099 4.099 25 C -0.121 4.121 26 C -0.109 4.109 27 C -0.077 4.077 28 H 0.085 0.915 29 H 0.081 0.919 30 H 0.076 0.924 31 H 0.094 0.906 32 H 0.106 0.894 33 H 0.084 0.916 34 H 0.082 0.918 35 H 0.238 0.762 36 H 0.234 0.766 37 H 0.120 0.880 38 H 0.118 0.882 39 H 0.121 0.879 40 H 0.185 0.815 41 H 0.181 0.819 42 H 0.178 0.822 43 H 0.170 0.830 44 H 0.181 0.819 Dipole moment (debyes) X Y Z Total from point charges -13.048 -3.150 -22.662 26.339 hybrid contribution -0.970 0.566 -0.522 1.238 sum -14.017 -2.585 -23.185 27.216 Atomic orbital electron populations 1.22157 0.94906 1.02172 1.02758 1.20874 0.94091 0.97730 0.83155 0.88971 1.22123 0.95480 1.01923 0.98189 1.21220 0.92546 0.97914 0.88366 1.45845 1.07592 1.58380 1.26928 1.17046 0.81418 0.79337 0.83633 1.90805 1.55182 1.44053 1.47571 1.22913 0.93701 1.08595 0.99277 1.72087 1.39018 1.14170 1.09213 1.81461 0.95066 1.51407 1.29325 1.77537 1.13254 1.35127 1.21480 1.20861 0.89912 0.85865 0.86758 1.93938 1.45643 1.60062 1.56980 1.46118 1.68145 1.14097 1.09736 1.20346 0.77508 0.87391 0.84171 1.90740 1.48985 1.15901 1.84663 1.22307 1.03747 1.00308 0.93774 1.20086 0.90339 0.95155 0.87870 1.95009 1.24651 1.73366 1.38640 1.93484 1.33688 1.82976 1.32202 1.31022 0.59678 0.93045 0.93577 1.21681 0.97732 0.98128 0.96617 1.21259 0.89084 0.98641 1.00886 1.21542 1.00826 0.97817 0.91936 1.21214 0.94073 0.96454 0.99130 1.22983 0.92088 0.99345 0.93245 0.91496 0.91869 0.92444 0.90560 0.89434 0.91649 0.91793 0.76230 0.76584 0.88041 0.88176 0.87920 0.81458 0.81862 0.82184 0.82951 0.81929 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 254. 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 -1.53 9.48 37.16 0.35 -1.17 16 2 C 0.15 1.51 2.58 -67.93 -0.17 1.34 16 3 H 0.09 1.14 7.58 -51.93 -0.39 0.75 16 4 C -0.14 -1.36 4.87 -26.73 -0.13 -1.49 16 5 C 0.12 1.75 5.56 -4.04 -0.02 1.73 16 6 N -0.73 -12.91 5.55 -61.36 -0.34 -13.25 16 7 C 0.60 14.71 7.81 -12.48 -0.10 14.61 16 8 O -0.50 -14.21 15.72 -13.00 -0.20 -14.42 16 9 C -0.05 -1.39 6.69 -83.92 -0.56 -1.95 16 10 N -0.50 -11.41 10.83 24.02 0.26 -11.15 16 11 S 0.39 8.65 24.20 -107.50 -2.60 6.05 16 12 N -0.60 -17.30 12.18 28.49 0.35 -16.96 16 13 C 0.38 12.07 8.19 -17.49 -0.14 11.92 16 14 O -0.66 -24.08 17.64 -37.36 -0.66 -24.73 16 15 N -0.73 -7.20 4.53 -53.80 -0.24 -7.44 16 16 C 0.52 6.30 7.68 -10.98 -0.08 6.22 16 17 O -0.53 -8.67 15.09 -8.78 -0.13 -8.80 16 18 C -0.16 -1.44 5.39 -27.88 -0.15 -1.59 16 19 C 0.13 1.38 3.12 -27.97 -0.09 1.29 16 20 O -0.38 -5.76 13.93 -63.49 -0.88 -6.65 16 21 O -0.59 -8.95 18.54 -56.57 -1.05 -10.00 16 22 C 0.24 2.05 10.28 -38.81 -0.40 1.65 16 23 C -0.12 -0.58 10.09 -39.33 -0.40 -0.97 16 24 C -0.08 -0.15 10.04 -39.59 -0.40 -0.55 16 25 C -0.10 -0.20 10.04 -39.48 -0.40 -0.60 16 26 C -0.09 -0.34 10.04 -39.63 -0.40 -0.74 16 27 C -0.08 -0.54 5.57 -104.35 -0.58 -1.12 16 28 H 0.07 0.56 8.14 -51.93 -0.42 0.13 16 29 H 0.06 0.73 8.14 -51.92 -0.42 0.30 16 30 H 0.06 0.48 8.14 -51.93 -0.42 0.06 16 31 H 0.08 0.64 8.14 -51.93 -0.42 0.22 16 32 H 0.09 0.79 8.14 -51.93 -0.42 0.37 16 33 H 0.07 1.02 8.14 -51.93 -0.42 0.60 16 34 H 0.06 0.92 7.75 -51.93 -0.40 0.52 16 35 H 0.40 6.30 7.96 -40.82 -0.32 5.98 16 36 H 0.40 3.01 8.60 -40.82 -0.35 2.66 16 37 H 0.10 0.61 8.14 -51.92 -0.42 0.19 16 38 H 0.10 0.79 8.14 -51.93 -0.42 0.37 16 39 H 0.10 1.17 7.95 -51.93 -0.41 0.75 16 40 H 0.35 4.47 9.30 45.56 0.42 4.90 16 41 H 0.16 0.56 8.06 -52.49 -0.42 0.14 16 42 H 0.16 -0.18 8.06 -52.49 -0.42 -0.60 16 43 H 0.15 -0.08 8.06 -52.49 -0.42 -0.50 16 44 H 0.16 0.33 8.06 -52.49 -0.42 -0.10 16 LS Contribution 402.13 15.07 6.06 6.06 Total: -1.00 -46.35 402.13 -9.65 -56.00 By element: Atomic # 1 Polarization: 23.26 SS G_CDS: -6.54 Total: 16.72 kcal Atomic # 6 Polarization: 32.24 SS G_CDS: -3.67 Total: 28.57 kcal Atomic # 7 Polarization: -48.82 SS G_CDS: 0.02 Total: -48.80 kcal Atomic # 8 Polarization: -61.67 SS G_CDS: -2.93 Total: -64.60 kcal Atomic # 16 Polarization: 8.65 SS G_CDS: -2.60 Total: 6.05 kcal Total LS contribution 6.06 Total: 6.06 kcal Total: -46.35 -9.65 -56.00 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. REAL300032971899.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 101.771 kcal (2) G-P(sol) polarization free energy of solvation -46.347 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 55.424 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.651 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.999 kcal (6) G-S(sol) free energy of system = (1) + (5) 45.772 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 23.57 seconds