Wall clock time and date at job start Mon Jan 13 2020 19:02:49 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 N 1.46497 * 1 3 3 C 1.46501 * 120.00112 * 2 1 4 4 C 1.50699 * 109.47157 * 94.60618 * 3 2 1 5 5 C 1.37960 * 120.06017 * 354.77333 * 4 3 2 6 6 C 1.38391 * 120.11785 * 179.72218 * 5 4 3 7 7 C 1.38346 * 120.24536 * 0.55046 * 6 5 4 8 8 C 1.37998 * 120.12316 * 359.72907 * 7 6 5 9 9 C 1.39367 * 119.87640 * 359.97438 * 8 7 6 10 Xx 1.56996 * 120.12133 * 180.02562 * 9 8 7 11 10 O 1.43468 * 127.55659 * 184.76352 * 10 9 8 12 11 C 1.43951 * 104.84844 * 219.55662 * 11 10 9 13 12 C 1.53007 * 110.52962 * 217.70540 * 12 11 10 14 13 C 1.53001 * 110.31894 * 95.38790 * 12 11 10 15 14 C 1.54234 * 104.73829 * 336.59953 * 12 11 10 16 15 C 1.53000 * 110.39311 * 241.00904 * 15 12 11 17 16 C 1.52997 * 110.48879 * 118.67121 * 15 12 11 18 17 O 1.43477 * 127.55450 * 5.08087 * 10 9 8 19 18 C 1.34775 * 120.00088 * 180.02562 * 2 1 3 20 19 O 1.21285 * 119.99941 * 185.27757 * 19 2 1 21 20 C 1.50703 * 120.00365 * 5.27349 * 19 2 1 22 21 C 1.52997 * 109.47340 * 174.80127 * 21 19 2 23 22 C 1.50702 * 109.47037 * 184.92591 * 22 21 19 24 23 N 1.32094 * 126.53889 * 269.69136 * 23 22 21 25 24 N 1.28939 * 107.64693 * 179.87357 * 24 23 22 26 25 N 1.28788 * 108.88942 * 0.39097 * 25 24 23 27 26 N 1.28935 * 108.89418 * 359.75688 * 26 25 24 28 27 H 1.08999 * 109.47130 * 90.00235 * 1 2 3 29 28 H 1.09005 * 109.47120 * 209.99905 * 1 2 3 30 29 H 1.08999 * 109.47273 * 329.99516 * 1 2 3 31 30 H 1.09003 * 109.46824 * 334.60818 * 3 2 1 32 31 H 1.08999 * 109.47594 * 214.60803 * 3 2 1 33 32 H 1.08002 * 119.93779 * 359.97438 * 5 4 3 34 33 H 1.08007 * 119.87273 * 180.28009 * 6 5 4 35 34 H 1.08006 * 119.93796 * 179.74630 * 7 6 5 36 35 H 1.08001 * 120.06002 * 179.97438 * 8 7 6 37 36 H 1.09003 * 109.46726 * 175.40419 * 13 12 11 38 37 H 1.08993 * 109.47089 * 295.40380 * 13 12 11 39 38 H 1.08996 * 109.46876 * 55.40686 * 13 12 11 40 39 H 1.08993 * 109.46900 * 309.29123 * 14 12 11 41 40 H 1.09006 * 109.46671 * 69.28371 * 14 12 11 42 41 H 1.08997 * 109.47521 * 189.28481 * 14 12 11 43 42 H 1.08994 * 109.46987 * 176.73058 * 16 15 12 44 43 H 1.08997 * 109.47489 * 296.73578 * 16 15 12 45 44 H 1.09004 * 109.46507 * 56.73533 * 16 15 12 46 45 H 1.09007 * 109.47001 * 303.21633 * 17 15 12 47 46 H 1.09000 * 109.47019 * 63.20821 * 17 15 12 48 47 H 1.08991 * 109.47565 * 183.21510 * 17 15 12 49 48 H 1.09004 * 109.46914 * 294.80474 * 21 19 2 50 49 H 1.09004 * 109.46548 * 54.79818 * 21 19 2 51 50 H 1.08994 * 109.47398 * 304.92755 * 22 21 19 52 51 H 1.08995 * 109.46787 * 64.92930 * 22 21 19 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 7 1.4650 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.5475 1.6467 1.4162 5 6 2.0811 0.8875 2.4695 6 6 2.4065 1.2302 3.7702 7 6 3.1911 2.3413 4.0226 8 6 3.6583 3.1112 2.9769 9 6 3.3388 2.7672 1.6647 10 8 3.5628 3.4894 -0.9232 11 6 4.8069 3.7415 -1.6020 12 6 4.5629 4.5129 -2.9006 13 6 5.5296 2.4247 -1.8932 14 6 5.6263 4.5972 -0.6145 15 6 5.9488 5.9601 -1.2304 16 6 6.9152 3.8733 -0.2202 17 8 4.7668 4.7551 0.5339 18 6 2.1389 -1.1672 -0.0005 19 8 3.3479 -1.1694 0.0961 20 6 1.3902 -2.4695 -0.1211 21 6 2.3887 -3.6240 -0.2263 22 6 1.6441 -4.9117 -0.4680 23 7 1.1905 -5.7426 0.4532 24 7 0.6110 -6.7212 -0.1544 25 7 0.6957 -6.5316 -1.4254 26 7 1.3257 -5.4276 -1.6418 27 1 -0.3633 0.0000 -1.0277 28 1 -0.3633 -0.8900 0.5138 29 1 -0.3634 0.8899 0.5139 30 1 1.5751 2.0476 -0.4407 31 1 3.1117 1.1605 -0.5836 32 1 1.4643 0.0218 2.2783 33 1 2.0430 0.6303 4.5915 34 1 3.4386 2.6066 5.0399 35 1 4.2703 3.9787 3.1751 36 1 5.5194 4.7654 -3.3584 37 1 3.9835 3.8953 -3.5867 38 1 4.0122 5.4277 -2.6818 39 1 5.5877 1.8326 -0.9800 40 1 4.9796 1.8686 -2.6524 41 1 6.5362 2.6349 -2.2547 42 1 6.4768 6.5731 -0.5001 43 1 6.5767 5.8218 -2.1105 44 1 5.0223 6.4565 -1.5194 45 1 6.6699 2.8990 0.2026 46 1 7.5411 3.7392 -1.1025 47 1 7.4528 4.4656 0.5201 48 1 0.7629 -2.6108 0.7591 49 1 0.7646 -2.4477 -1.0134 50 1 3.0725 -3.4386 -1.0546 51 1 2.9549 -3.7004 0.7020 There are 70 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 70 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) 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 REAL300020218536.mol2 52 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 19:02:49 Heat of formation + Delta-G solvation = 136.071654 kcal Electronic energy + Delta-G solvation = -35185.700789 eV Core-core repulsion = 30549.551759 eV Total energy + Delta-G solvation = -4636.149030 eV No. of doubly occupied orbitals = 70 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 359.210 amu Computer time = 6.96 seconds Orbital eigenvalues (eV) -43.37622 -41.50067 -40.16431 -39.44361 -36.93027 -35.08408 -34.20036 -33.16255 -32.89274 -32.08388 -31.82771 -30.87408 -30.09253 -29.86796 -28.50648 -27.42351 -26.60120 -25.36890 -23.51395 -23.25545 -22.95505 -22.58425 -21.49433 -20.17757 -18.82967 -18.24009 -17.93500 -17.38492 -16.83893 -16.64594 -16.45799 -16.38060 -16.04853 -15.80700 -15.70889 -15.55613 -15.18271 -14.88293 -14.47253 -14.40749 -14.19512 -13.93758 -13.85391 -13.72289 -13.66011 -13.47605 -13.44712 -13.34566 -13.24533 -13.14912 -13.03464 -12.85920 -12.74877 -12.53048 -12.42682 -12.37414 -12.07676 -11.94749 -11.89116 -11.27550 -10.97168 -10.71004 -10.69525 -10.46358 -10.29096 -10.19205 -9.99557 -9.92520 -9.89389 -9.46452 -5.77182 -2.64215 -0.25030 -0.14688 1.46990 1.73159 2.13230 2.19954 2.25929 3.18401 3.38932 3.42693 3.52123 3.72494 3.80385 3.88881 3.89412 3.91133 3.92635 3.99354 4.02008 4.06091 4.15983 4.19792 4.26649 4.33244 4.40619 4.49382 4.50982 4.53413 4.56903 4.60006 4.63213 4.65203 4.68755 4.71639 4.74751 4.90586 4.91858 4.92475 4.94420 4.99177 5.00932 5.04396 5.08755 5.09898 5.23601 5.36862 5.38802 5.40536 5.44526 5.62850 5.69284 5.93086 6.18575 6.23295 6.27923 7.02252 9.01594 Molecular weight = 359.21amu Principal moments of inertia in cm(-1) A = 0.011939 B = 0.002670 C = 0.002380 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2344.729237 B =10484.994918 C =11763.550562 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.065 3.935 2 N -0.614 5.614 3 C 0.178 3.822 4 C -0.100 4.100 5 C -0.080 4.080 6 C -0.101 4.101 7 C -0.066 4.066 8 C -0.114 4.114 9 C 0.217 3.783 10 O -0.546 6.546 11 C 0.141 3.859 12 C -0.139 4.139 13 C -0.149 4.149 14 C 0.142 3.858 15 C -0.139 4.139 16 C -0.150 4.150 17 O -0.572 6.572 18 C 0.524 3.476 19 O -0.564 6.564 20 C -0.114 4.114 21 C 0.019 3.981 22 C 0.066 3.934 23 N -0.402 5.402 24 N -0.218 5.218 25 N -0.219 5.219 26 N -0.408 5.408 27 H 0.066 0.934 28 H 0.089 0.911 29 H 0.097 0.903 30 H 0.107 0.893 31 H 0.079 0.921 32 H 0.158 0.842 33 H 0.188 0.812 34 H 0.203 0.797 35 H 0.170 0.830 36 H 0.091 0.909 37 H 0.066 0.934 38 H 0.059 0.941 39 H 0.043 0.957 40 H 0.062 0.938 41 H 0.089 0.911 42 H 0.070 0.930 43 H 0.091 0.909 44 H 0.057 0.943 45 H 0.047 0.953 46 H 0.087 0.913 47 H 0.071 0.929 48 H 0.112 0.888 49 H 0.094 0.906 50 H 0.069 0.931 51 H 0.080 0.920 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.035 28.793 9.073 30.786 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 -0.076 4.076 2 N -0.347 5.347 3 C 0.056 3.944 4 C -0.102 4.102 5 C -0.098 4.098 6 C -0.118 4.118 7 C -0.083 4.083 8 C -0.132 4.132 9 C 0.212 3.788 10 O -0.482 6.482 11 C 0.080 3.920 12 C -0.196 4.196 13 C -0.206 4.206 14 C 0.082 3.918 15 C -0.196 4.196 16 C -0.207 4.207 17 O -0.508 6.508 18 C 0.313 3.687 19 O -0.442 6.442 20 C -0.155 4.155 21 C -0.022 4.022 22 C -0.217 4.217 23 N -0.266 5.266 24 N -0.210 5.210 25 N -0.211 5.211 26 N -0.272 5.272 27 H 0.085 0.915 28 H 0.108 0.892 29 H 0.116 0.884 30 H 0.125 0.875 31 H 0.097 0.903 32 H 0.176 0.824 33 H 0.205 0.795 34 H 0.219 0.781 35 H 0.187 0.813 36 H 0.110 0.890 37 H 0.084 0.916 38 H 0.078 0.922 39 H 0.062 0.938 40 H 0.081 0.919 41 H 0.108 0.892 42 H 0.089 0.911 43 H 0.109 0.891 44 H 0.076 0.924 45 H 0.066 0.934 46 H 0.105 0.895 47 H 0.090 0.910 48 H 0.130 0.870 49 H 0.113 0.887 50 H 0.088 0.912 51 H 0.098 0.902 Dipole moment (debyes) X Y Z Total from point charges 5.590 27.778 9.370 29.844 hybrid contribution 0.719 0.808 -1.090 1.536 sum 6.310 28.587 8.280 30.423 Atomic orbital electron populations 1.22198 0.76578 1.05172 1.03674 1.47995 1.08623 1.04568 1.73530 1.20129 0.98203 0.85052 0.91051 1.20953 0.97652 0.92130 0.99417 1.21530 0.99815 0.98423 0.90036 1.22087 0.95801 0.96744 0.97179 1.21917 0.95691 0.92556 0.98088 1.22053 1.02223 1.03487 0.85401 1.30891 0.96502 0.83264 0.68154 1.94911 1.26690 1.82928 1.43687 1.23647 0.89350 0.91361 0.87652 1.22436 1.03202 1.00453 0.93555 1.22527 1.01644 0.95327 1.01109 1.23693 0.87919 0.91470 0.88726 1.22431 1.01920 0.93505 1.01752 1.22506 0.95236 1.00510 1.02495 1.94996 1.47057 1.73850 1.34911 1.20757 0.87417 0.85653 0.74844 1.90692 1.15697 1.87699 1.50092 1.21485 0.98743 0.89953 1.05307 1.19160 0.95033 0.85466 1.02522 1.26040 1.06804 1.01638 0.87176 1.74562 1.16923 1.03077 1.32051 1.77891 1.21177 1.20872 1.01053 1.77903 1.19191 1.12412 1.11632 1.74592 1.17984 1.06792 1.27821 0.91506 0.89249 0.88440 0.87528 0.90306 0.82427 0.79534 0.78056 0.81260 0.88987 0.91571 0.92221 0.93785 0.91935 0.89223 0.91139 0.89062 0.92425 0.93425 0.89455 0.91002 0.86980 0.88737 0.91229 0.90186 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 55. 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 0.07 1.00 9.70 127.77 1.24 2.24 16 2 N -0.61 -14.07 1.72 -851.13 -1.47 -15.54 16 3 C 0.18 4.49 4.19 85.63 0.36 4.85 16 4 C -0.10 -2.18 5.88 -19.65 -0.12 -2.30 16 5 C -0.08 -1.28 9.13 22.24 0.20 -1.07 16 6 C -0.10 -0.92 10.04 22.33 0.22 -0.69 16 7 C -0.07 -0.52 10.03 22.24 0.22 -0.30 16 8 C -0.11 -1.78 10.04 22.48 0.23 -1.55 16 9 C 0.22 5.15 10.37 22.82 0.24 5.39 16 10 O -0.55 -18.85 11.49 -125.78 -1.44 -20.30 16 11 C 0.14 3.85 1.56 -10.37 -0.02 3.84 16 12 C -0.14 -3.01 7.78 71.98 0.56 -2.45 16 13 C -0.15 -3.71 7.77 71.98 0.56 -3.15 16 14 C 0.14 3.75 1.57 -10.38 -0.02 3.73 16 15 C -0.14 -2.79 7.78 71.98 0.56 -2.23 16 16 C -0.15 -3.24 7.77 71.98 0.56 -2.68 16 17 O -0.57 -19.75 14.20 -125.78 -1.79 -21.54 16 18 C 0.52 15.61 6.90 87.66 0.60 16.21 16 19 O -0.56 -20.79 15.69 -3.05 -0.05 -20.83 16 20 C -0.11 -3.65 4.25 29.85 0.13 -3.53 16 21 C 0.02 0.81 5.15 29.85 0.15 0.97 16 22 C 0.07 3.60 7.62 138.59 1.06 4.66 16 23 N -0.40 -23.65 12.43 -51.29 -0.64 -24.28 16 24 N -0.22 -13.72 13.47 37.02 0.50 -13.23 16 25 N -0.22 -13.92 13.47 37.02 0.50 -13.42 16 26 N -0.41 -24.44 12.43 -51.29 -0.64 -25.08 16 27 H 0.07 1.02 8.14 -2.39 -0.02 1.00 16 28 H 0.09 1.23 6.62 -2.38 -0.02 1.22 16 29 H 0.10 1.04 8.07 -2.39 -0.02 1.02 16 30 H 0.11 2.64 7.66 -2.39 -0.02 2.62 16 31 H 0.08 2.56 6.91 -2.39 -0.02 2.54 16 32 H 0.16 2.41 6.22 -2.91 -0.02 2.39 16 33 H 0.19 0.45 8.06 -2.91 -0.02 0.43 16 34 H 0.20 -0.11 8.06 -2.91 -0.02 -0.13 16 35 H 0.17 2.47 8.06 -2.91 -0.02 2.45 16 36 H 0.09 1.38 6.90 -2.39 -0.02 1.36 16 37 H 0.07 1.43 8.14 -2.39 -0.02 1.41 16 38 H 0.06 1.37 6.72 -2.39 -0.02 1.35 16 39 H 0.04 1.27 7.01 -2.39 -0.02 1.25 16 40 H 0.06 1.60 8.14 -2.38 -0.02 1.58 16 41 H 0.09 1.66 6.62 -2.39 -0.02 1.64 16 42 H 0.07 1.34 8.14 -2.39 -0.02 1.32 16 43 H 0.09 1.25 7.00 -2.39 -0.02 1.23 16 44 H 0.06 1.27 6.61 -2.38 -0.02 1.25 16 45 H 0.05 1.18 6.75 -2.38 -0.02 1.16 16 46 H 0.09 1.38 6.90 -2.39 -0.02 1.36 16 47 H 0.07 1.43 8.14 -2.39 -0.02 1.41 16 48 H 0.11 3.19 7.52 -2.39 -0.02 3.17 16 49 H 0.09 3.05 8.05 -2.39 -0.02 3.03 16 50 H 0.07 2.97 8.03 -2.39 -0.02 2.95 16 51 H 0.08 3.25 8.14 -2.39 -0.02 3.23 16 Total: -1.00 -91.29 409.05 1.26 -90.03 By element: Atomic # 1 Polarization: 42.72 SS G_CDS: -0.46 Total: 42.26 kcal Atomic # 6 Polarization: 15.18 SS G_CDS: 6.74 Total: 21.93 kcal Atomic # 7 Polarization: -89.81 SS G_CDS: -1.74 Total: -91.55 kcal Atomic # 8 Polarization: -59.39 SS G_CDS: -3.28 Total: -62.66 kcal Total: -91.29 1.26 -90.03 kcal The number of atoms in the molecule is 51 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. REAL300020218536.mol2 52 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 226.102 kcal (2) G-P(sol) polarization free energy of solvation -91.289 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 134.813 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.259 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -90.031 kcal (6) G-S(sol) free energy of system = (1) + (5) 136.072 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.96 seconds