Wall clock time and date at job start Wed Jan 15 2020 15:11:37 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 1.53001 * 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER 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 15:11:37 Heat of formation + Delta-G solvation = -0.085373 kcal Electronic energy + Delta-G solvation = -32757.581288 eV Core-core repulsion = 27842.902396 eV Total energy + Delta-G solvation = -4914.678892 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 = 15.20 seconds Orbital eigenvalues (eV) -41.37238 -41.22066 -40.65195 -39.45162 -37.84597 -36.68399 -35.67795 -34.64978 -33.04125 -32.77394 -32.61465 -32.22696 -31.79556 -30.70227 -29.93551 -27.27328 -25.73393 -24.46521 -23.62957 -22.61545 -22.24116 -21.75758 -21.29179 -20.79186 -19.52669 -18.59792 -18.31879 -17.51304 -17.46269 -17.13915 -16.83601 -16.71903 -16.29294 -15.96624 -15.83159 -15.61882 -15.47664 -15.37303 -15.15591 -14.86121 -14.73314 -14.50503 -14.35054 -14.24417 -13.99306 -13.71698 -13.63100 -13.45966 -13.02591 -12.84396 -12.58262 -12.49685 -12.46741 -12.40532 -12.36510 -11.95582 -11.32829 -11.19090 -11.03600 -10.99777 -10.94631 -10.68047 -10.56996 -10.30992 -10.20220 -10.06071 -9.86585 -9.83653 -8.55712 -6.84986 -2.86913 -0.57401 -0.41660 -0.31727 0.77266 1.32926 1.58093 1.65871 2.04878 2.15765 2.19646 2.50819 2.81611 2.90027 3.37855 3.63339 3.71337 3.73153 3.77968 3.82266 3.92149 3.96135 4.03846 4.07701 4.15327 4.25721 4.36491 4.40850 4.44763 4.53471 4.58184 4.66860 4.69537 4.74571 4.78009 4.85273 4.90601 5.00571 5.01514 5.10315 5.25967 5.28315 5.40837 5.41549 5.53374 6.20774 6.45926 6.54419 6.59531 7.10933 7.25296 7.28441 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 -0.154 4.154 2 C 0.147 3.853 3 H 0.066 0.934 4 C -0.120 4.120 5 C 0.121 3.879 6 N -0.701 5.701 7 C 0.600 3.400 8 O -0.556 6.556 9 C -0.084 4.084 10 N -0.470 5.470 11 S 0.515 5.485 12 N -0.643 5.643 13 C 0.355 3.645 14 O -0.731 6.731 15 N -0.717 5.717 16 C 0.510 3.490 17 O -0.581 6.581 18 C -0.153 4.153 19 C 0.115 3.885 20 O -0.456 6.456 21 O -0.770 6.770 22 C 0.261 3.739 23 C -0.117 4.117 24 C -0.045 4.045 25 C -0.071 4.071 26 C -0.067 4.067 27 C -0.078 4.078 28 H 0.081 0.919 29 H 0.033 0.967 30 H 0.075 0.925 31 H 0.104 0.896 32 H 0.104 0.896 33 H 0.048 0.952 34 H 0.066 0.934 35 H 0.417 0.583 36 H 0.415 0.585 37 H 0.142 0.858 38 H 0.111 0.889 39 H 0.098 0.902 40 H 0.327 0.673 41 H 0.181 0.819 42 H 0.217 0.783 43 H 0.208 0.792 44 H 0.199 0.801 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.572 -8.423 -23.277 26.917 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 -0.213 4.213 2 C 0.042 3.958 3 H 0.084 0.916 4 C -0.158 4.158 5 C -0.002 4.002 6 N -0.355 5.355 7 C 0.382 3.618 8 O -0.432 6.432 9 C -0.273 4.273 10 N -0.319 5.319 11 S 0.554 5.446 12 N -0.516 5.516 13 C 0.139 3.861 14 O -0.644 6.644 15 N -0.370 5.370 16 C 0.298 3.702 17 O -0.460 6.460 18 C -0.193 4.193 19 C 0.051 3.949 20 O -0.402 6.402 21 O -0.599 6.599 22 C 0.253 3.747 23 C -0.135 4.135 24 C -0.062 4.062 25 C -0.088 4.088 26 C -0.084 4.084 27 C -0.079 4.079 28 H 0.100 0.900 29 H 0.052 0.948 30 H 0.094 0.906 31 H 0.123 0.877 32 H 0.122 0.878 33 H 0.066 0.934 34 H 0.084 0.916 35 H 0.254 0.746 36 H 0.252 0.748 37 H 0.160 0.840 38 H 0.129 0.871 39 H 0.114 0.886 40 H 0.159 0.841 41 H 0.198 0.802 42 H 0.234 0.766 43 H 0.225 0.775 44 H 0.216 0.784 Dipole moment (debyes) X Y Z Total from point charges -9.990 -8.274 -23.003 26.408 hybrid contribution -1.303 1.674 -0.245 2.135 sum -11.293 -6.600 -23.248 26.675 Atomic orbital electron populations 1.22083 0.93988 1.03123 1.02073 1.20817 0.94703 0.96684 0.83636 0.91623 1.22012 0.91811 1.03699 0.98247 1.21430 0.95452 0.96478 0.86844 1.45600 1.05358 1.56937 1.27636 1.16978 0.83079 0.78971 0.82776 1.90774 1.56945 1.46454 1.49038 1.22570 0.92024 1.11273 1.01458 1.71933 1.38198 1.13072 1.08712 1.80973 0.90091 1.47376 1.26152 1.77078 1.19603 1.33977 1.20961 1.21163 0.91112 0.86597 0.87244 1.93844 1.47975 1.63166 1.59387 1.46056 1.67221 1.14700 1.09057 1.20987 0.76782 0.86964 0.85462 1.90723 1.51300 1.18467 1.85513 1.22330 1.05901 0.99588 0.91492 1.20371 0.89444 0.95408 0.89715 1.95125 1.26393 1.69683 1.49031 1.93393 1.41012 1.82398 1.43111 1.30182 0.50162 0.97406 0.96963 1.22302 0.99364 0.97055 0.94745 1.22048 0.85439 0.95522 1.03151 1.22304 1.02352 0.94272 0.89884 1.21686 0.90806 0.94527 1.01352 1.22386 0.92418 1.00816 0.92293 0.90026 0.94787 0.90575 0.87749 0.87806 0.93398 0.91602 0.74592 0.74780 0.84023 0.87063 0.88600 0.84056 0.80199 0.76615 0.77512 0.78369 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 155. 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 -2.87 9.48 71.98 0.68 -2.19 16 2 C 0.15 2.96 2.58 44.99 0.12 3.08 16 3 H 0.07 1.71 7.58 -2.39 -0.02 1.69 16 4 C -0.12 -2.01 4.87 30.59 0.15 -1.86 16 5 C 0.12 3.23 5.56 86.38 0.48 3.71 16 6 N -0.70 -23.16 5.55 -466.30 -2.59 -25.75 16 7 C 0.60 28.88 7.81 86.69 0.68 29.56 16 8 O -0.56 -31.94 15.72 13.48 0.21 -31.73 16 9 C -0.08 -4.39 6.69 41.98 0.28 -4.11 16 10 N -0.47 -19.83 10.83 -77.93 -0.84 -20.68 16 11 S 0.51 20.85 24.20 -56.49 -1.37 19.48 16 12 N -0.64 -36.35 12.18 -177.23 -2.16 -38.51 16 13 C 0.36 22.42 8.19 85.12 0.70 23.12 16 14 O -0.73 -55.24 17.64 -73.66 -1.30 -56.54 16 15 N -0.72 -13.82 4.53 -442.53 -2.00 -15.82 16 16 C 0.51 13.05 7.68 87.66 0.67 13.72 16 17 O -0.58 -21.25 15.09 10.68 0.16 -21.08 16 18 C -0.15 -2.68 5.39 29.85 0.16 -2.52 16 19 C 0.11 2.63 3.12 29.79 0.09 2.72 16 20 O -0.46 -16.87 13.93 -121.96 -1.70 -18.57 16 21 O -0.77 -32.52 18.54 -128.58 -2.38 -34.90 16 22 C 0.26 4.41 10.28 22.77 0.23 4.65 16 23 C -0.12 -0.64 10.09 22.43 0.23 -0.42 16 24 C -0.04 0.22 10.04 22.27 0.22 0.44 16 25 C -0.07 0.42 10.04 22.34 0.22 0.64 16 26 C -0.07 -0.03 10.04 22.24 0.22 0.19 16 27 C -0.08 -0.95 5.57 -19.69 -0.11 -1.06 16 28 H 0.08 1.27 8.14 -2.39 -0.02 1.25 16 29 H 0.03 0.84 8.14 -2.38 -0.02 0.82 16 30 H 0.08 1.13 8.14 -2.39 -0.02 1.11 16 31 H 0.10 1.27 8.14 -2.38 -0.02 1.25 16 32 H 0.10 1.51 8.14 -2.39 -0.02 1.49 16 33 H 0.05 1.49 8.14 -2.38 -0.02 1.47 16 34 H 0.07 1.78 7.75 -2.39 -0.02 1.76 16 35 H 0.42 11.44 7.96 -92.71 -0.74 10.71 16 36 H 0.42 5.31 8.60 -92.71 -0.80 4.51 16 37 H 0.14 1.20 8.14 -2.38 -0.02 1.18 16 38 H 0.11 1.70 8.14 -2.39 -0.02 1.68 16 39 H 0.10 2.41 7.95 -2.39 -0.02 2.39 16 40 H 0.33 13.23 9.30 -74.05 -0.69 12.55 16 41 H 0.18 0.80 8.06 -2.91 -0.02 0.77 16 42 H 0.22 -2.87 8.06 -2.91 -0.02 -2.90 16 43 H 0.21 -2.82 8.06 -2.91 -0.02 -2.84 16 44 H 0.20 -0.90 8.06 -2.91 -0.02 -0.92 16 Total: -1.00 -124.98 402.13 -11.47 -136.45 By element: Atomic # 1 Polarization: 40.50 SS G_CDS: -2.53 Total: 37.97 kcal Atomic # 6 Polarization: 64.66 SS G_CDS: 5.03 Total: 69.69 kcal Atomic # 7 Polarization: -93.17 SS G_CDS: -7.60 Total: -100.76 kcal Atomic # 8 Polarization: -157.82 SS G_CDS: -5.01 Total: -162.83 kcal Atomic # 16 Polarization: 20.85 SS G_CDS: -1.37 Total: 19.48 kcal Total: -124.98 -11.47 -136.45 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 136.360 kcal (2) G-P(sol) polarization free energy of solvation -124.976 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 11.385 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.470 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -136.446 kcal (6) G-S(sol) free energy of system = (1) + (5) -0.085 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.22 seconds