Wall clock time and date at job start Thu Jan 16 2020 21:59:36 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 1.53006 * 1 3 3 C 1.52999 * 109.46623 * 2 1 4 4 C 1.53006 * 109.46997 * 179.97438 * 3 2 1 5 5 C 1.50697 * 109.47301 * 175.00426 * 4 3 2 6 6 O 1.21919 * 120.00283 * 110.00222 * 5 4 3 7 7 O 1.21924 * 119.99352 * 289.99699 * 5 4 3 8 8 N 1.46507 * 109.46847 * 295.00407 * 4 3 2 9 9 C 1.46498 * 119.99599 * 299.99462 * 8 4 3 10 10 S 1.65593 * 119.99921 * 120.00102 * 8 4 3 11 11 O 1.42103 * 106.40184 * 203.53538 * 10 8 4 12 12 O 1.42095 * 106.40312 * 336.45236 * 10 8 4 13 13 C 1.76204 * 107.22012 * 89.99764 * 10 8 4 14 14 C 1.38228 * 119.99920 * 270.27050 * 13 10 8 15 15 C 1.38234 * 120.00228 * 180.02562 * 14 13 10 16 16 C 1.38232 * 119.99737 * 359.97432 * 15 14 13 17 Xx 1.80995 * 119.99986 * 179.97438 * 16 15 14 18 17 F 9.03907 * 160.56833 * 344.81528 * 4 1 2 19 18 F 1.60999 * 90.00348 * 135.00053 * 17 16 15 20 19 F 1.60993 * 90.00096 * 315.00203 * 17 16 15 21 20 F 1.61001 * 90.00161 * 225.00120 * 17 16 15 22 21 F 1.60999 * 90.00178 * 45.00058 * 17 16 15 23 22 C 1.38237 * 120.00227 * 359.96059 * 16 15 14 24 23 C 1.38229 * 119.99700 * 90.00017 * 13 10 8 25 24 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 26 25 H 1.08993 * 109.46955 * 300.00075 * 1 2 3 27 26 H 1.09000 * 109.47050 * 59.99904 * 1 2 3 28 27 H 1.09000 * 109.47050 * 120.00096 * 2 1 3 29 28 H 1.09001 * 109.46801 * 240.00208 * 2 1 3 30 29 H 1.09000 * 109.47486 * 299.99829 * 3 2 1 31 30 H 1.09001 * 109.47362 * 60.00551 * 3 2 1 32 31 H 1.08998 * 109.47146 * 54.99480 * 4 3 2 33 32 H 1.09000 * 109.47050 * 90.00648 * 9 8 4 34 33 H 1.09001 * 109.46924 * 210.00268 * 9 8 4 35 34 H 1.08994 * 109.47630 * 330.00540 * 9 8 4 36 35 H 1.08004 * 120.00032 * 359.97438 * 14 13 10 37 36 H 1.07995 * 120.00181 * 179.97438 * 15 14 13 38 37 H 1.07995 * 119.99972 * 180.02562 * 23 16 15 39 38 H 1.08004 * 120.00744 * 0.20121 * 24 13 10 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 1.5301 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 3.5700 1.4426 0.0006 5 6 4.0723 2.8580 -0.1231 6 8 4.6156 3.3972 0.8259 7 8 3.9355 3.4638 -1.1723 8 7 4.0578 0.8590 1.2528 9 6 3.7033 1.4738 2.5344 10 16 5.0099 -0.4954 1.2193 11 8 4.8618 -1.1215 2.4864 12 8 4.7304 -1.1522 -0.0094 13 6 6.6840 0.0460 1.1246 14 6 7.2760 0.2491 -0.1079 15 6 8.5896 0.6733 -0.1823 16 6 9.3109 0.8950 0.9759 17 9 12.5606 1.9452 0.7885 18 9 10.7434 2.5427 2.0252 19 9 11.3186 0.3570 -0.2681 20 9 11.4413 0.3755 2.0053 21 9 10.6207 2.5241 -0.2482 22 6 8.7185 0.6932 2.2085 23 6 7.4035 0.2730 2.2828 24 1 -0.3633 -1.0277 -0.0005 25 1 -0.3633 0.5138 0.8899 26 1 -0.3633 0.5138 -0.8900 27 1 1.8934 -0.5138 0.8900 28 1 1.8933 -0.5138 -0.8900 29 1 1.6766 1.9564 -0.8900 30 1 1.6767 1.9563 0.8900 31 1 3.9337 0.8530 -0.8409 32 1 2.7763 1.0351 2.9037 33 1 4.5015 1.2968 3.2553 34 1 3.5684 2.5467 2.3978 35 1 6.7126 0.0755 -1.0128 36 1 9.0522 0.8316 -1.1452 37 1 9.2819 0.8668 3.1133 38 1 6.9407 0.1154 3.2458 RHF calculation, no. of doubly occupied orbitals= 67 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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=WATER REAL300017817387.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 21:59:36 Heat of formation + Delta-G solvation = 170.014078 kcal Electronic energy + Delta-G solvation = -34905.819354 eV Core-core repulsion = 29077.445297 eV Total energy + Delta-G solvation = -5828.374057 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 19.92 seconds Orbital eigenvalues (eV) -44.44736 -44.32250 -44.22458 -44.14569 -43.68231 -41.20535 -40.15693 -38.57298 -37.38407 -37.10383 -35.13633 -34.32615 -33.19128 -32.91702 -30.32469 -27.18775 -24.98258 -24.80400 -24.53610 -21.88355 -20.82179 -19.97783 -19.29983 -18.75693 -17.70275 -16.97653 -16.70047 -16.58984 -16.26844 -16.04081 -15.78158 -15.54291 -15.51544 -15.44848 -15.20298 -14.83850 -14.82371 -14.55805 -14.46525 -14.27627 -14.21743 -14.20143 -14.05481 -13.97726 -13.95500 -13.76569 -13.70307 -13.67017 -13.52076 -13.39793 -13.15579 -13.06126 -12.83891 -12.63063 -12.35186 -12.30837 -11.95731 -11.94980 -11.90671 -11.61930 -11.48594 -11.41768 -11.04329 -10.56837 -10.17091 -10.04849 -9.03464 -5.33309 -4.87575 -3.50613 -1.43671 -0.86448 -0.71838 1.29310 1.75795 2.43472 2.45681 2.66748 2.75694 3.04663 3.31286 3.43211 3.73336 3.82439 3.84515 3.99493 4.07925 4.12957 4.17396 4.21379 4.34965 4.47740 4.52509 4.63574 4.77935 4.82407 4.88053 4.97314 5.07398 5.11216 5.27283 5.35343 5.47812 5.51315 5.57609 8.15017 8.46121 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.016379 B = 0.003472 C = 0.003232 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1709.054165 B = 8062.642730 C = 8662.177570 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.147 4.147 2 C -0.122 4.122 3 C -0.105 4.105 4 C 0.092 3.908 5 C 0.471 3.529 6 O -0.703 6.703 7 O -0.741 6.741 8 N -0.962 5.962 9 C 0.087 3.913 10 S 2.703 3.297 11 O -0.943 6.943 12 O -0.954 6.954 13 C -0.679 4.679 14 C 0.041 3.959 15 C -0.131 4.131 16 C 0.388 3.612 17 F -0.201 7.201 18 F -0.160 7.160 19 F -0.165 7.165 20 F -0.155 7.155 21 F -0.170 7.170 22 C -0.123 4.123 23 C 0.053 3.947 24 H 0.068 0.932 25 H 0.058 0.942 26 H 0.054 0.946 27 H 0.060 0.940 28 H 0.066 0.934 29 H 0.062 0.938 30 H 0.065 0.935 31 H 0.104 0.896 32 H 0.072 0.928 33 H 0.088 0.912 34 H 0.070 0.930 35 H 0.207 0.793 36 H 0.204 0.796 37 H 0.216 0.784 38 H 0.230 0.770 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.431 -12.960 6.389 14.652 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 -0.205 4.205 2 C -0.159 4.159 3 C -0.144 4.144 4 C -0.017 4.017 5 C 0.308 3.692 6 O -0.619 6.619 7 O -0.659 6.659 8 N -0.802 5.802 9 C -0.058 4.058 10 S 2.789 3.211 11 O -0.933 6.933 12 O -0.944 6.944 13 C -0.761 4.761 14 C 0.023 3.977 15 C -0.149 4.149 16 C 0.383 3.617 17 F -0.201 7.201 18 F -0.158 7.158 19 F -0.164 7.164 20 F -0.154 7.154 21 F -0.168 7.168 22 C -0.141 4.141 23 C 0.035 3.965 24 H 0.087 0.913 25 H 0.077 0.923 26 H 0.073 0.927 27 H 0.078 0.922 28 H 0.084 0.916 29 H 0.081 0.919 30 H 0.084 0.916 31 H 0.122 0.878 32 H 0.091 0.909 33 H 0.107 0.893 34 H 0.089 0.911 35 H 0.223 0.777 36 H 0.221 0.779 37 H 0.233 0.767 38 H 0.246 0.754 Dipole moment (debyes) X Y Z Total from point charges -2.579 -13.414 6.402 15.085 hybrid contribution 2.263 1.377 -0.512 2.698 sum -0.315 -12.037 5.890 13.404 Atomic orbital electron populations 1.21747 0.94172 1.02419 1.02126 1.21562 0.97270 0.94906 1.02195 1.21606 0.92080 0.98459 1.02265 1.21929 0.97280 0.97385 0.85059 1.19239 0.78043 0.87595 0.84275 1.90556 1.53674 1.72711 1.44988 1.90661 1.68762 1.69485 1.37008 1.56975 1.62675 1.47635 1.12883 1.21707 1.01602 1.00717 0.81768 1.02051 0.72463 0.72867 0.73717 1.93599 1.85246 1.72711 1.41740 1.93590 1.83247 1.71925 1.45677 1.32176 1.28605 1.15362 0.99974 1.21530 0.87928 0.88787 0.99455 1.22208 0.91349 1.00566 1.00748 1.28017 0.38133 0.98803 0.96734 2.00000 1.90127 1.29950 1.99993 1.99923 1.77870 1.45113 1.92926 1.99919 1.98088 1.24647 1.93700 1.99919 1.97464 1.24330 1.93660 1.99923 1.75006 1.47514 1.94378 1.22386 0.93502 1.00330 0.97839 1.21734 0.86175 0.88022 1.00573 0.91261 0.92327 0.92668 0.92156 0.91561 0.91931 0.91636 0.87845 0.90924 0.89319 0.91126 0.77651 0.77881 0.76706 0.75376 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 318. 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 -3.13 9.91 71.98 0.71 -2.42 16 2 C -0.12 -3.23 5.82 30.60 0.18 -3.05 16 3 C -0.10 -3.55 4.63 30.60 0.14 -3.41 16 4 C 0.09 3.57 2.51 44.25 0.11 3.68 16 5 C 0.47 25.40 7.19 71.24 0.51 25.91 16 6 O -0.70 -40.21 14.99 19.06 0.29 -39.92 16 7 O -0.74 -46.96 18.00 19.04 0.34 -46.62 16 8 N -0.96 -29.79 2.37 -520.43 -1.23 -31.02 16 9 C 0.09 2.43 8.81 127.77 1.13 3.55 16 10 S 2.70 67.92 5.64 -56.49 -0.32 67.61 16 11 O -0.94 -23.04 16.35 -128.00 -2.09 -25.14 16 12 O -0.95 -26.72 15.85 -128.00 -2.03 -28.75 16 13 C -0.68 -14.63 5.97 22.27 0.13 -14.49 16 14 C 0.04 0.87 9.52 22.27 0.21 1.09 16 15 C -0.13 -2.90 8.62 22.27 0.19 -2.71 16 16 C 0.39 9.70 4.82 22.27 0.11 9.80 16 17 F -0.20 -8.66 16.67 44.97 0.75 -7.91 16 18 F -0.16 -5.77 15.31 44.97 0.69 -5.08 16 19 F -0.16 -5.73 15.31 44.97 0.69 -5.04 16 20 F -0.16 -5.11 15.32 44.97 0.69 -4.42 16 21 F -0.17 -6.53 15.30 44.97 0.69 -5.84 16 22 C -0.12 -2.25 8.62 22.27 0.19 -2.06 16 23 C 0.05 0.86 9.52 22.27 0.21 1.07 16 24 H 0.07 1.22 8.14 -2.39 -0.02 1.20 16 25 H 0.06 1.17 8.14 -2.39 -0.02 1.15 16 26 H 0.05 1.16 8.14 -2.39 -0.02 1.14 16 27 H 0.06 1.51 7.75 -2.39 -0.02 1.49 16 28 H 0.07 1.76 8.14 -2.39 -0.02 1.74 16 29 H 0.06 2.31 8.14 -2.39 -0.02 2.29 16 30 H 0.06 2.18 7.51 -2.39 -0.02 2.16 16 31 H 0.10 3.80 6.91 -2.39 -0.02 3.78 16 32 H 0.07 1.66 8.14 -2.39 -0.02 1.64 16 33 H 0.09 1.88 7.79 -2.39 -0.02 1.87 16 34 H 0.07 2.53 5.94 -2.39 -0.01 2.52 16 35 H 0.21 3.65 7.62 -2.91 -0.02 3.63 16 36 H 0.20 3.95 7.40 -2.91 -0.02 3.93 16 37 H 0.22 2.88 7.40 -2.91 -0.02 2.86 16 38 H 0.23 1.94 7.62 -2.91 -0.02 1.92 16 Total: -1.00 -83.85 351.85 2.00 -81.85 By element: Atomic # 1 Polarization: 33.61 SS G_CDS: -0.29 Total: 33.32 kcal Atomic # 6 Polarization: 13.14 SS G_CDS: 3.83 Total: 16.97 kcal Atomic # 7 Polarization: -29.79 SS G_CDS: -1.23 Total: -31.02 kcal Atomic # 8 Polarization: -136.94 SS G_CDS: -3.49 Total: -140.43 kcal Atomic # 9 Polarization: -31.80 SS G_CDS: 3.50 Total: -28.29 kcal Atomic # 16 Polarization: 67.92 SS G_CDS: -0.32 Total: 67.61 kcal Total: -83.85 2.00 -81.85 kcal The number of atoms in the molecule is 38 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. REAL300017817387.mol2 39 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 251.866 kcal (2) G-P(sol) polarization free energy of solvation -83.850 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 168.016 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.998 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -81.852 kcal (6) G-S(sol) free energy of system = (1) + (5) 170.014 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 19.92 seconds