Wall clock time and date at job start Wed Jan 15 2020 11:16:11 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 1.52994 * 1 3 3 C 1.53007 * 109.47092 * 2 1 4 4 N 1.46498 * 109.47007 * 174.99988 * 3 2 1 5 5 C 1.46504 * 120.00056 * 269.99930 * 4 3 2 6 6 C 1.34782 * 119.99957 * 90.00135 * 4 3 2 7 7 O 1.21550 * 119.99987 * 355.47115 * 6 4 3 8 8 C 1.47864 * 119.99505 * 175.46928 * 6 4 3 9 9 C 1.39716 * 120.12656 * 41.50468 * 8 6 4 10 10 C 1.38070 * 120.23072 * 179.97438 * 9 8 6 11 11 C 1.38144 * 120.26779 * 0.02562 * 10 9 8 12 12 C 1.39603 * 119.89124 * 359.97416 * 11 10 9 13 13 C 1.38841 * 120.26046 * 359.74460 * 12 11 10 14 Xx 1.57059 * 106.89746 * 179.97438 * 12 11 10 15 14 O 1.41994 * 126.47538 * 180.02562 * 14 12 11 16 15 O 1.42088 * 107.04661 * 0.02562 * 14 12 11 17 16 C 1.42638 * 108.82101 * 359.97438 * 16 14 12 18 17 N 1.46497 * 109.47456 * 120.00007 * 2 1 3 19 18 C 1.34774 * 120.00359 * 84.99505 * 18 2 1 20 19 O 1.21594 * 119.99505 * 0.02562 * 19 18 2 21 20 C 1.47506 * 120.00396 * 180.02562 * 19 18 2 22 21 N 1.31174 * 122.57997 * 359.71531 * 21 19 18 23 22 S 1.56193 * 108.94044 * 179.88478 * 22 21 19 24 23 N 1.69341 * 97.39637 * 0.32965 * 23 22 21 25 24 C 1.30928 * 106.29873 * 359.80696 * 24 23 22 26 25 O 1.35786 * 123.73597 * 179.97438 * 25 24 23 27 26 H 1.08995 * 109.47267 * 300.00434 * 1 2 3 28 27 H 1.09002 * 109.47111 * 60.00103 * 1 2 3 29 28 H 1.09003 * 109.47018 * 179.97438 * 1 2 3 30 29 H 1.08999 * 109.47463 * 240.00299 * 2 1 3 31 30 H 1.08998 * 109.46670 * 294.99997 * 3 2 1 32 31 H 1.08994 * 109.46865 * 54.99773 * 3 2 1 33 32 H 1.08990 * 109.46983 * 95.17671 * 5 4 3 34 33 H 1.09000 * 109.46834 * 215.18054 * 5 4 3 35 34 H 1.09004 * 109.46991 * 335.17290 * 5 4 3 36 35 H 1.07999 * 119.88947 * 359.95578 * 9 8 6 37 36 H 1.07988 * 119.86715 * 179.97438 * 10 9 8 38 37 H 1.07997 * 120.20050 * 180.27135 * 13 12 11 39 38 H 0.96707 * 113.99823 * 179.97438 * 15 14 12 40 39 H 1.09005 * 109.50183 * 240.01098 * 17 16 14 41 40 H 1.08998 * 109.46315 * 119.97098 * 17 16 14 42 41 H 0.97008 * 119.99648 * 265.00636 * 18 2 1 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 1.5299 0.0000 0.0000 3 6 2.0400 1.4426 0.0000 4 7 3.5000 1.4443 0.1204 5 6 4.1258 1.4820 1.4445 6 6 4.2675 1.4112 -0.9871 7 8 3.7509 1.2969 -2.0813 8 6 5.7380 1.5140 -0.8706 9 6 6.4108 0.8278 0.1434 10 6 7.7839 0.9218 0.2538 11 6 8.5027 1.6953 -0.6369 12 6 7.8387 2.3844 -1.6533 13 6 6.4588 2.2914 -1.7759 14 8 8.7135 3.9877 -3.6024 15 8 10.1880 2.8596 -1.8740 16 6 9.9742 1.9864 -0.7666 17 7 2.0183 -0.6906 1.1961 18 6 2.1470 -2.0322 1.1944 19 8 1.8582 -2.6693 0.1999 20 6 2.6383 -2.7276 2.3990 21 7 2.9693 -2.0904 3.4968 22 16 3.4401 -3.1295 4.5636 23 7 3.2405 -4.5195 3.6171 24 6 2.7920 -4.1123 2.4564 25 8 2.5086 -4.9461 1.4228 26 1 -0.3633 0.5139 0.8899 27 1 -0.3633 0.5138 -0.8900 28 1 -0.3633 -1.0277 -0.0005 29 1 1.8933 -0.5138 -0.8900 30 1 1.7516 1.9298 -0.9314 31 1 1.6053 1.9815 0.8418 32 1 4.3635 0.4672 1.7630 33 1 5.0411 2.0719 1.3970 34 1 3.4381 1.9353 2.1586 35 1 5.8550 0.2218 0.8437 36 1 8.2979 0.3892 1.0401 37 1 5.9466 2.8214 -2.5652 38 1 9.5202 4.3742 -3.9698 39 1 10.3331 2.4618 0.1463 40 1 10.5163 1.0548 -0.9288 41 1 2.2490 -0.1822 1.9895 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300031112635.mol2 42 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 11:16:11 Heat of formation + Delta-G solvation = 79.752600 kcal Electronic energy + Delta-G solvation = -32448.890065 eV Core-core repulsion = 27693.210826 eV Total energy + Delta-G solvation = -4755.679239 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 364.107 amu Computer time = 9.49 seconds Orbital eigenvalues (eV) -41.14434 -39.87889 -39.19443 -37.97980 -36.49924 -35.27483 -34.52366 -33.06089 -32.01770 -31.87637 -31.47246 -30.81655 -30.18631 -27.77714 -27.20599 -25.82562 -25.38000 -23.07583 -22.53977 -21.86576 -20.54841 -19.93584 -19.22481 -18.00224 -17.60759 -17.13731 -16.83336 -16.45785 -16.30759 -15.81511 -15.10739 -15.01785 -14.95558 -14.91385 -14.51791 -14.25793 -13.99615 -13.91066 -13.62406 -13.48438 -13.34169 -13.18337 -13.14142 -13.00388 -12.70531 -12.30483 -12.17394 -12.08462 -11.97368 -11.73277 -11.17486 -10.74466 -10.72151 -10.45658 -10.41684 -10.05464 -9.84963 -9.63681 -9.32736 -9.22306 -9.16150 -8.88382 -8.82590 -8.73178 -7.92137 -6.48230 -5.87081 -2.07535 0.00348 0.32578 1.21842 2.13720 2.32802 2.42923 2.82460 2.95881 3.31365 3.46493 3.70503 3.77265 3.97243 4.19569 4.24987 4.27015 4.52321 4.61099 4.68264 4.82614 5.00983 5.03941 5.19369 5.22320 5.31698 5.32412 5.34788 5.35898 5.40463 5.41387 5.44079 5.53650 5.66427 5.69930 5.71163 5.96596 6.05315 6.25908 6.33475 6.41489 6.69267 6.84122 7.40520 7.64350 7.73629 8.10965 8.70985 8.94224 Molecular weight = 364.11amu Principal moments of inertia in cm(-1) A = 0.010798 B = 0.003004 C = 0.002578 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2592.501996 B = 9318.167112 C =10859.383515 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.161 4.161 2 C 0.125 3.875 3 C 0.112 3.888 4 N -0.601 5.601 5 C 0.062 3.938 6 C 0.566 3.434 7 O -0.514 6.514 8 C -0.094 4.094 9 C -0.076 4.076 10 C -0.103 4.103 11 C -0.059 4.059 12 C 0.249 3.751 13 C -0.076 4.076 14 O -0.602 6.602 15 O -0.471 6.471 16 C 0.091 3.909 17 N -0.722 5.722 18 C 0.601 3.399 19 O -0.496 6.496 20 C -0.033 4.033 21 N -0.506 5.506 22 S 0.439 5.561 23 N -0.584 5.584 24 C 0.376 3.624 25 O -0.614 6.614 26 H 0.057 0.943 27 H 0.066 0.934 28 H 0.068 0.932 29 H 0.095 0.905 30 H 0.102 0.898 31 H 0.089 0.911 32 H 0.069 0.931 33 H 0.077 0.923 34 H 0.083 0.917 35 H 0.161 0.839 36 H 0.168 0.832 37 H 0.170 0.830 38 H 0.344 0.656 39 H 0.068 0.932 40 H 0.070 0.930 41 H 0.399 0.601 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.930 15.401 5.845 16.586 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 0.019 3.981 3 C -0.011 4.011 4 N -0.333 5.333 5 C -0.080 4.080 6 C 0.353 3.647 7 O -0.389 6.389 8 C -0.098 4.098 9 C -0.094 4.094 10 C -0.120 4.120 11 C -0.060 4.060 12 C 0.232 3.768 13 C -0.094 4.094 14 O -0.431 6.431 15 O -0.409 6.409 16 C 0.009 3.991 17 N -0.378 5.378 18 C 0.382 3.618 19 O -0.367 6.367 20 C -0.224 4.224 21 N -0.352 5.352 22 S 0.476 5.524 23 N -0.462 5.462 24 C 0.159 3.841 25 O -0.521 6.521 26 H 0.076 0.924 27 H 0.085 0.915 28 H 0.087 0.913 29 H 0.114 0.886 30 H 0.120 0.880 31 H 0.108 0.892 32 H 0.088 0.912 33 H 0.096 0.904 34 H 0.102 0.898 35 H 0.178 0.822 36 H 0.185 0.815 37 H 0.188 0.812 38 H 0.179 0.821 39 H 0.086 0.914 40 H 0.087 0.913 41 H 0.235 0.765 Dipole moment (debyes) X Y Z Total from point charges 1.516 14.644 5.887 15.856 hybrid contribution 0.356 0.693 -1.500 1.690 sum 1.872 15.337 4.388 16.061 Atomic orbital electron populations 1.22124 0.94512 1.03500 1.01864 1.21348 0.94471 0.92144 0.90133 1.21981 0.78018 0.96478 1.04618 1.47579 1.06723 1.72848 1.06178 1.22320 0.99623 1.02656 0.83429 1.17860 0.85294 0.77131 0.84450 1.90867 1.73799 1.48085 1.26163 1.19651 0.93835 1.00268 0.96009 1.21976 0.94392 0.96663 0.96361 1.21054 0.93330 0.98480 0.99177 1.23685 0.97395 0.93951 0.90962 1.30524 0.81872 0.86662 0.77707 1.21418 0.89956 0.98313 0.99741 1.93525 1.26059 1.71433 1.52127 1.94983 1.37110 1.65231 1.43588 1.20595 0.87062 0.96631 0.94767 1.45908 1.69039 1.06707 1.16166 1.17003 0.77747 0.81204 0.85810 1.90850 1.47632 1.65515 1.32664 1.23041 1.10471 0.95116 0.93727 1.72136 1.16706 1.39111 1.07268 1.81602 1.55122 0.90718 1.24983 1.77558 1.40414 1.18205 1.10014 1.20898 0.85366 0.88546 0.89292 1.93970 1.63439 1.59265 1.35445 0.92379 0.91494 0.91267 0.88649 0.87986 0.89239 0.91214 0.90418 0.89846 0.82153 0.81486 0.81222 0.82053 0.91413 0.91303 0.76538 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 109. 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 -1.82 9.48 37.15 0.35 -1.46 16 2 C 0.13 1.58 2.88 -67.93 -0.20 1.38 16 3 C 0.11 1.00 5.04 -4.04 -0.02 0.98 16 4 N -0.60 -5.63 2.73 -182.69 -0.50 -6.13 16 5 C 0.06 0.40 7.54 59.85 0.45 0.85 16 6 C 0.57 6.73 7.32 -12.32 -0.09 6.64 16 7 O -0.51 -7.94 16.57 5.32 0.09 -7.85 16 8 C -0.09 -0.96 5.15 -104.97 -0.54 -1.50 16 9 C -0.08 -0.62 7.62 -39.09 -0.30 -0.91 16 10 C -0.10 -0.75 10.02 -39.68 -0.40 -1.15 16 11 C -0.06 -0.60 6.31 -104.21 -0.66 -1.25 16 12 C 0.25 3.13 10.26 -38.85 -0.40 2.73 16 13 C -0.08 -0.84 9.69 -38.92 -0.38 -1.22 16 14 O -0.60 -11.07 18.54 -56.57 -1.05 -12.12 16 15 O -0.47 -8.18 15.05 -56.57 -0.85 -9.03 16 16 C 0.09 1.07 7.74 35.94 0.28 1.35 16 17 N -0.72 -10.50 4.42 -54.86 -0.24 -10.74 16 18 C 0.60 12.59 7.77 -12.48 -0.10 12.49 16 19 O -0.50 -12.62 15.38 -13.01 -0.20 -12.82 16 20 C -0.03 -0.75 6.69 -83.92 -0.56 -1.31 16 21 N -0.51 -9.28 10.83 24.03 0.26 -9.02 16 22 S 0.44 7.94 24.20 -107.50 -2.60 5.34 16 23 N -0.58 -14.60 12.18 28.50 0.35 -14.25 16 24 C 0.38 10.37 8.19 -17.49 -0.14 10.22 16 25 O -0.61 -20.26 17.64 -37.36 -0.66 -20.92 16 26 H 0.06 0.54 8.14 -51.93 -0.42 0.12 16 27 H 0.07 0.63 8.14 -51.93 -0.42 0.20 16 28 H 0.07 0.99 8.14 -51.93 -0.42 0.57 16 29 H 0.10 1.55 7.58 -51.93 -0.39 1.16 16 30 H 0.10 0.92 7.49 -51.93 -0.39 0.54 16 31 H 0.09 0.54 7.86 -51.93 -0.41 0.13 16 32 H 0.07 0.53 6.43 -51.93 -0.33 0.19 16 33 H 0.08 0.39 5.99 -51.93 -0.31 0.08 16 34 H 0.08 0.38 7.83 -51.93 -0.41 -0.03 16 35 H 0.16 1.15 5.51 -52.49 -0.29 0.87 16 36 H 0.17 0.72 8.06 -52.49 -0.42 0.29 16 37 H 0.17 1.89 8.06 -52.49 -0.42 1.46 16 38 H 0.34 5.24 9.30 45.56 0.42 5.67 16 39 H 0.07 0.66 8.14 -51.93 -0.42 0.23 16 40 H 0.07 0.71 8.14 -51.93 -0.42 0.29 16 41 H 0.40 4.82 6.67 -40.82 -0.27 4.55 16 LS Contribution 370.73 15.07 5.59 5.59 Total: -1.00 -39.95 370.73 -7.86 -47.81 By element: Atomic # 1 Polarization: 21.66 SS G_CDS: -5.34 Total: 16.32 kcal Atomic # 6 Polarization: 30.54 SS G_CDS: -2.70 Total: 27.84 kcal Atomic # 7 Polarization: -40.01 SS G_CDS: -0.13 Total: -40.15 kcal Atomic # 8 Polarization: -60.08 SS G_CDS: -2.67 Total: -62.75 kcal Atomic # 16 Polarization: 7.94 SS G_CDS: -2.60 Total: 5.34 kcal Total LS contribution 5.59 Total: 5.59 kcal Total: -39.95 -7.86 -47.81 kcal The number of atoms in the molecule is 41 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. REAL300031112635.mol2 42 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 127.563 kcal (2) G-P(sol) polarization free energy of solvation -39.954 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 87.609 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.856 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.811 kcal (6) G-S(sol) free energy of system = (1) + (5) 79.753 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.49 seconds