Wall clock time and date at job start Thu Jan 16 2020 20:05:27 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 1.53005 * 1 3 3 H 1.08998 * 110.88517 * 2 1 4 4 C 1.55128 * 110.90748 * 124.09659 * 2 1 3 5 5 N 1.47426 * 104.72102 * 155.27394 * 4 2 1 6 6 C 1.34774 * 125.64440 * 155.81552 * 5 4 2 7 7 O 1.21520 * 120.00518 * 4.95662 * 6 5 4 8 8 C 1.48097 * 119.99710 * 184.95563 * 6 5 4 9 9 C 1.39555 * 119.96668 * 352.29945 * 8 6 5 10 10 C 1.37946 * 119.90897 * 180.25194 * 9 8 6 11 11 C 1.39092 * 119.90897 * 359.74974 * 10 9 8 12 12 C 1.39430 * 120.34705 * 359.97438 * 11 10 9 13 13 C 1.37912 * 119.80105 * 0.02562 * 12 11 10 14 14 C 1.50537 * 107.92689 * 180.02562 * 12 11 10 15 15 O 1.42650 * 109.34980 * 0.02562 * 14 12 11 16 Xx 1.42084 * 108.78645 * 359.97438 * 15 14 12 17 16 O 1.42003 * 126.47274 * 179.97438 * 16 15 14 18 17 C 1.47021 * 108.70491 * 335.55524 * 5 4 2 19 18 C 1.54330 * 107.26876 * 1.28379 * 18 5 4 20 19 H 1.09000 * 110.71885 * 140.73498 * 19 18 5 21 20 N 1.46498 * 110.71876 * 263.82858 * 19 18 5 22 21 C 1.34774 * 120.00360 * 273.54853 * 21 19 18 23 22 O 1.21592 * 119.99653 * 0.02562 * 22 21 19 24 23 C 1.47503 * 120.00057 * 180.02562 * 22 21 19 25 24 N 1.31176 * 122.58536 * 0.02562 * 24 22 21 26 25 S 1.56194 * 108.94094 * 179.97438 * 25 24 22 27 26 N 1.69344 * 97.39651 * 359.97438 * 26 25 24 28 27 C 1.30922 * 106.29850 * 359.74988 * 27 26 25 29 28 O 1.35787 * 123.73226 * 180.20196 * 28 27 26 30 29 H 1.08998 * 109.46705 * 183.88008 * 1 2 3 31 30 H 1.08995 * 109.46885 * 303.87567 * 1 2 3 32 31 H 1.08996 * 109.47416 * 63.87963 * 1 2 3 33 32 H 1.09005 * 110.49574 * 36.43184 * 4 2 1 34 33 H 1.09003 * 110.34341 * 274.03885 * 4 2 1 35 34 H 1.07997 * 120.04494 * 359.97438 * 9 8 6 36 35 H 1.07998 * 120.04565 * 179.71954 * 10 9 8 37 36 H 1.07997 * 120.01864 * 179.97438 * 13 12 11 38 37 H 1.09001 * 109.50730 * 119.98393 * 14 12 11 39 38 H 1.09007 * 109.50535 * 240.01942 * 14 12 11 40 39 H 0.96700 * 113.99951 * 0.03151 * 17 16 15 41 40 H 1.08996 * 109.88301 * 120.70185 * 18 5 4 42 41 H 1.08997 * 109.88197 * 241.87007 * 18 5 4 43 42 H 0.96999 * 119.99743 * 93.55319 * 21 19 18 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 1 1.9186 1.0184 0.0000 4 6 2.0836 -0.8124 1.2000 5 7 3.4272 -1.2433 0.7728 6 6 4.4477 -1.5621 1.5933 7 8 4.2738 -1.5932 2.7956 8 6 5.7811 -1.8746 1.0297 9 6 5.9431 -1.9969 -0.3510 10 6 7.1846 -2.2931 -0.8743 11 6 8.2726 -2.4640 -0.0248 12 6 8.1158 -2.3370 1.3548 13 6 6.8752 -2.0408 1.8793 14 6 9.4564 -2.5744 1.9973 15 8 10.4241 -2.8460 0.9850 16 8 10.3989 -3.0126 -1.5459 17 6 3.4675 -1.2738 -0.6966 18 6 2.0861 -0.8074 -1.2026 19 1 2.1919 -0.1716 -2.0816 20 7 1.2269 -1.9568 -1.4970 21 6 1.2807 -2.5458 -2.7080 22 8 2.0428 -2.1234 -3.5561 23 6 0.4151 -3.7028 -3.0046 24 7 -0.4252 -4.1994 -2.1283 25 16 -1.1745 -5.4087 -2.7732 26 7 -0.4186 -5.3511 -4.2875 27 6 0.4222 -4.3486 -4.2406 28 8 1.2167 -3.9815 -5.2788 29 1 -0.3633 -1.0253 0.0695 30 1 -0.3633 0.5728 0.8532 31 1 -0.3634 0.4524 -0.9227 32 1 1.4524 -1.6787 1.3981 33 1 2.1516 -0.1810 2.0860 34 1 5.0967 -1.8641 -1.0086 35 1 7.3115 -2.3927 -1.9422 36 1 6.7497 -1.9421 2.9474 37 1 9.7543 -1.6875 2.5564 38 1 9.3895 -3.4256 2.6750 39 1 11.3447 -3.2073 -1.4956 40 1 4.2426 -0.5993 -1.0602 41 1 3.6651 -2.2889 -1.0410 42 1 0.6191 -2.2940 -0.8203 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300033780562.mol2 43 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 20:05:27 Heat of formation + Delta-G solvation = 50.267062 kcal Electronic energy + Delta-G solvation = -33791.466788 eV Core-core repulsion = 28906.282820 eV Total energy + Delta-G solvation = -4885.183968 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 4.38 seconds Orbital eigenvalues (eV) -42.31191 -41.36550 -40.47075 -39.56192 -38.55533 -36.44275 -35.46109 -34.67484 -33.58360 -33.25438 -32.84261 -32.24709 -32.04028 -30.35865 -27.92755 -27.36763 -26.68580 -25.23417 -23.96782 -23.07419 -22.50646 -21.18127 -21.02775 -20.80228 -19.56868 -18.60985 -18.29961 -17.84276 -17.34166 -16.96477 -16.67034 -16.54115 -16.33359 -16.06397 -15.86438 -15.72993 -15.63985 -15.44074 -15.20369 -15.02049 -14.88528 -14.70992 -14.36922 -14.19816 -14.04266 -13.57819 -13.49870 -13.39412 -13.26595 -12.75322 -12.55654 -12.33435 -12.23051 -11.91457 -11.69130 -11.67547 -11.48947 -11.30493 -11.16949 -10.98191 -10.95422 -10.54975 -10.28697 -10.22646 -10.08082 -9.88537 -9.83466 -8.54581 -7.01067 -3.15831 -1.15264 -0.57049 -0.38923 0.79788 1.15585 1.33618 1.52127 1.60061 2.04895 2.14593 2.51859 2.67232 2.74191 2.87212 3.13784 3.28658 3.33819 3.38803 3.81392 3.85042 3.89338 4.09788 4.12001 4.16540 4.20869 4.30030 4.30844 4.34389 4.41588 4.49430 4.54593 4.58292 4.62453 4.68698 4.73175 4.77283 4.81031 4.98358 5.05408 5.16409 5.29465 5.42289 5.46708 6.12253 6.22255 6.26193 6.56008 6.73964 7.13243 7.24960 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.009515 B = 0.002684 C = 0.002310 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2942.071168 B =10429.669102 C =12117.856432 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.144 4.144 2 C -0.090 4.090 3 H 0.130 0.870 4 C 0.106 3.894 5 N -0.600 5.600 6 C 0.581 3.419 7 O -0.549 6.549 8 C -0.105 4.105 9 C -0.067 4.067 10 C -0.111 4.111 11 C 0.285 3.715 12 C -0.069 4.069 13 C -0.016 4.016 14 C 0.078 3.922 15 O -0.505 6.505 16 O -0.667 6.667 17 C 0.061 3.939 18 C 0.130 3.870 19 H 0.115 0.885 20 N -0.695 5.695 21 C 0.609 3.391 22 O -0.542 6.542 23 C -0.082 4.082 24 N -0.471 5.471 25 S 0.503 5.497 26 N -0.646 5.646 27 C 0.355 3.645 28 O -0.729 6.729 29 H 0.053 0.947 30 H 0.085 0.915 31 H 0.060 0.940 32 H 0.074 0.926 33 H 0.098 0.902 34 H 0.212 0.788 35 H 0.191 0.809 36 H 0.200 0.800 37 H 0.101 0.899 38 H 0.091 0.909 39 H 0.350 0.650 40 H 0.126 0.874 41 H 0.081 0.919 42 H 0.413 0.587 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.681 11.996 20.742 23.970 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 -0.202 4.202 2 C -0.110 4.110 3 H 0.148 0.852 4 C -0.015 4.015 5 N -0.332 5.332 6 C 0.370 3.630 7 O -0.428 6.428 8 C -0.108 4.108 9 C -0.084 4.084 10 C -0.128 4.128 11 C 0.274 3.726 12 C -0.069 4.069 13 C -0.034 4.034 14 C -0.004 4.004 15 O -0.450 6.450 16 O -0.499 6.499 17 C -0.061 4.061 18 C 0.025 3.975 19 H 0.132 0.868 20 N -0.350 5.350 21 C 0.391 3.609 22 O -0.417 6.417 23 C -0.271 4.271 24 N -0.320 5.320 25 S 0.543 5.457 26 N -0.520 5.520 27 C 0.139 3.861 28 O -0.641 6.641 29 H 0.072 0.928 30 H 0.103 0.897 31 H 0.080 0.920 32 H 0.092 0.908 33 H 0.116 0.884 34 H 0.228 0.772 35 H 0.208 0.792 36 H 0.217 0.783 37 H 0.118 0.882 38 H 0.109 0.891 39 H 0.186 0.814 40 H 0.144 0.856 41 H 0.099 0.901 42 H 0.252 0.748 Dipole moment (debyes) X Y Z Total from point charges -0.406 11.290 20.884 23.744 hybrid contribution 2.402 -0.018 -1.149 2.663 sum 1.996 11.273 19.736 22.816 Atomic orbital electron populations 1.21689 0.92476 1.02542 1.03450 1.22731 0.97504 1.00119 0.90597 0.85223 1.22636 0.81184 0.99076 0.98641 1.48307 1.12641 1.65419 1.06819 1.17528 0.82924 0.77281 0.85311 1.90827 1.83659 1.53496 1.14830 1.20208 0.94495 1.02424 0.93675 1.23214 0.94311 0.95242 0.95640 1.22011 0.86039 0.99562 1.05172 1.30720 0.50555 1.04580 0.86709 1.22804 0.97462 1.00260 0.86421 1.21189 0.85573 0.93549 1.03100 1.21001 0.84382 1.02509 0.92466 1.95012 1.30863 1.94317 1.24808 1.93452 1.27858 1.96574 1.32014 1.23337 1.00068 1.03050 0.79689 1.22198 0.88144 0.87083 1.00060 0.86758 1.45703 1.43388 1.32555 1.13384 1.16808 0.80868 0.80709 0.82543 1.90792 1.39535 1.63507 1.47831 1.22655 1.05301 1.05757 0.93390 1.71982 1.10972 1.14395 1.34654 1.81087 1.39689 1.24271 1.00675 1.77112 1.25505 1.30265 1.19097 1.21213 0.87644 0.85919 0.91358 1.93856 1.51708 1.77861 1.40706 0.92831 0.89651 0.92046 0.90804 0.88373 0.77218 0.79245 0.78310 0.88228 0.89128 0.81428 0.85620 0.90131 0.74822 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.14 -1.51 8.85 71.98 0.64 -0.87 16 2 C -0.09 -0.89 3.53 -9.32 -0.03 -0.92 16 3 H 0.13 0.72 8.14 -2.39 -0.02 0.70 16 4 C 0.11 1.23 6.34 86.93 0.55 1.78 16 5 N -0.60 -8.27 3.32 -828.11 -2.75 -11.03 16 6 C 0.58 9.37 7.81 86.86 0.68 10.05 16 7 O -0.55 -11.82 16.66 -3.78 -0.06 -11.88 16 8 C -0.10 -1.37 5.88 -20.03 -0.12 -1.49 16 9 C -0.07 -0.82 8.59 22.52 0.19 -0.63 16 10 C -0.11 -1.68 10.08 22.41 0.23 -1.45 16 11 C 0.29 5.92 10.27 22.76 0.23 6.15 16 12 C -0.07 -1.09 6.30 -19.71 -0.12 -1.21 16 13 C -0.02 -0.18 9.58 22.50 0.22 0.03 16 14 C 0.08 1.51 7.74 71.18 0.55 2.06 16 15 O -0.50 -16.46 15.05 -128.57 -1.94 -18.40 16 16 O -0.67 -24.99 18.54 -128.57 -2.38 -27.37 16 17 C 0.06 0.87 4.61 86.73 0.40 1.27 16 18 C 0.13 2.23 3.01 46.18 0.14 2.37 16 19 H 0.11 2.13 7.69 -2.39 -0.02 2.12 16 20 N -0.69 -17.96 4.56 -440.10 -2.01 -19.97 16 21 C 0.61 24.81 7.80 86.69 0.68 25.48 16 22 O -0.54 -26.16 15.45 13.48 0.21 -25.95 16 23 C -0.08 -3.88 6.69 41.98 0.28 -3.60 16 24 N -0.47 -18.46 10.83 -77.87 -0.84 -19.30 16 25 S 0.50 19.56 24.20 -56.49 -1.37 18.19 16 26 N -0.65 -35.32 12.18 -177.22 -2.16 -37.48 16 27 C 0.36 21.24 8.19 85.12 0.70 21.94 16 28 O -0.73 -52.43 17.64 -73.68 -1.30 -53.72 16 29 H 0.05 0.68 6.37 -2.39 -0.02 0.67 16 30 H 0.08 0.57 8.14 -2.39 -0.02 0.56 16 31 H 0.06 0.78 8.14 -2.39 -0.02 0.76 16 32 H 0.07 0.96 7.99 -2.38 -0.02 0.94 16 33 H 0.10 1.01 8.09 -2.39 -0.02 0.99 16 34 H 0.21 2.29 2.75 -8.16 -0.02 2.27 16 35 H 0.19 2.62 8.06 -2.91 -0.02 2.60 16 36 H 0.20 1.58 7.66 -2.91 -0.02 1.56 16 37 H 0.10 1.47 8.14 -2.39 -0.02 1.45 16 38 H 0.09 1.44 8.14 -2.38 -0.02 1.42 16 39 H 0.35 11.34 9.30 -74.06 -0.69 10.65 16 40 H 0.13 1.07 6.65 -2.39 -0.02 1.05 16 41 H 0.08 1.43 6.71 -2.39 -0.02 1.41 16 42 H 0.41 9.55 6.39 -92.71 -0.59 8.95 16 Total: -1.00 -96.92 372.05 -10.95 -107.87 By element: Atomic # 1 Polarization: 39.64 SS G_CDS: -1.55 Total: 38.09 kcal Atomic # 6 Polarization: 55.75 SS G_CDS: 5.20 Total: 60.95 kcal Atomic # 7 Polarization: -80.02 SS G_CDS: -7.76 Total: -87.78 kcal Atomic # 8 Polarization: -131.85 SS G_CDS: -5.47 Total: -137.33 kcal Atomic # 16 Polarization: 19.56 SS G_CDS: -1.37 Total: 18.19 kcal Total: -96.92 -10.95 -107.87 kcal The number of atoms in the molecule is 42 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. REAL300033780562.mol2 43 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 158.140 kcal (2) G-P(sol) polarization free energy of solvation -96.924 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 61.216 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -10.949 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -107.873 kcal (6) G-S(sol) free energy of system = (1) + (5) 50.267 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.38 seconds