Wall clock time and date at job start Mon Jan 13 2020 19:03:59 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 1.52997 * 1 3 3 C 1.53003 * 110.35208 * 2 1 4 4 O 1.44321 * 110.39017 * 122.30127 * 2 1 3 5 Xx 1.43470 * 104.66284 * 95.12817 * 4 2 1 6 5 C 1.56998 * 127.55668 * 219.60743 * 5 4 2 7 6 C 1.53036 * 109.50051 * 179.83721 * 6 5 4 8 7 C 1.53037 * 109.54297 * 178.68582 * 7 6 5 9 8 C 1.53193 * 109.31271 * 61.36142 * 8 7 6 10 9 N 1.46925 * 108.77763 * 305.36955 * 9 8 7 11 10 C 1.34770 * 120.63242 * 233.62806 * 10 9 8 12 11 O 1.21279 * 120.00005 * 179.97438 * 11 10 9 13 12 C 1.50698 * 119.99998 * 359.97438 * 11 10 9 14 13 C 1.53003 * 109.47526 * 179.97438 * 13 11 10 15 14 C 1.50698 * 109.47526 * 179.97438 * 14 13 11 16 15 N 1.32108 * 126.53301 * 269.68967 * 15 14 13 17 16 N 1.28937 * 107.63894 * 179.87190 * 16 15 14 18 17 N 1.28784 * 108.89572 * 0.39441 * 17 16 15 19 18 N 1.28941 * 108.89135 * 359.74952 * 18 17 16 20 19 C 1.46927 * 118.73849 * 53.60569 * 10 9 8 21 20 O 1.43480 * 104.88998 * 39.58618 * 5 4 2 22 21 C 1.44575 * 104.70970 * 320.45780 * 21 5 4 23 22 C 1.53001 * 110.42301 * 264.84357 * 22 21 5 24 23 C 1.53001 * 110.47891 * 142.36863 * 22 21 5 25 24 H 1.09002 * 109.47153 * 60.69907 * 1 2 3 26 25 H 1.09001 * 109.46832 * 300.70098 * 1 2 3 27 26 H 1.09004 * 109.47261 * 180.70079 * 1 2 3 28 27 H 1.08994 * 109.46784 * 59.30130 * 3 2 1 29 28 H 1.08996 * 109.47121 * 179.29801 * 3 2 1 30 29 H 1.08992 * 109.46872 * 299.29898 * 3 2 1 31 30 H 1.08994 * 109.49653 * 299.93546 * 6 5 4 32 31 H 1.09000 * 109.46344 * 298.70857 * 7 6 5 33 32 H 1.09004 * 109.46348 * 58.65947 * 7 6 5 34 33 H 1.09008 * 109.49517 * 301.41508 * 8 7 6 35 34 H 1.08992 * 109.52911 * 181.33575 * 8 7 6 36 35 H 1.09001 * 109.58497 * 185.58159 * 9 8 7 37 36 H 1.09004 * 109.58184 * 65.15694 * 9 8 7 38 37 H 1.08997 * 109.47398 * 299.99711 * 13 11 10 39 38 H 1.09003 * 109.47148 * 59.99671 * 13 11 10 40 39 H 1.09002 * 109.46825 * 299.99836 * 14 13 11 41 40 H 1.09003 * 109.47108 * 59.99730 * 14 13 11 42 41 H 1.08997 * 109.58816 * 186.60079 * 20 10 9 43 42 H 1.09007 * 109.70272 * 66.25051 * 20 10 9 44 43 H 1.09004 * 109.46472 * 175.14598 * 23 22 21 45 44 H 1.08999 * 109.47007 * 295.13811 * 23 22 21 46 45 H 1.08995 * 109.47253 * 55.14331 * 23 22 21 47 46 H 1.08992 * 109.47509 * 304.82295 * 24 22 21 48 47 H 1.08998 * 109.46958 * 64.83114 * 24 22 21 49 48 H 1.09006 * 109.46591 * 184.82397 * 24 22 21 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 6 2.0621 1.4345 0.0000 4 8 2.0328 -0.7229 1.1434 5 6 1.9997 -3.4070 1.3961 6 6 2.4091 -4.5735 0.4940 7 6 2.1711 -5.8955 1.2272 8 6 0.6801 -6.0344 1.5504 9 7 0.2447 -4.8447 2.2946 10 6 -0.3827 -4.9684 3.4810 11 8 -0.7368 -3.9786 4.0858 12 6 -0.6443 -6.3366 4.0559 13 6 -1.3632 -6.1964 5.3993 14 6 -1.6253 -7.5646 5.9740 15 7 -2.7015 -8.3060 5.7803 16 7 -2.5431 -9.4039 6.4375 17 7 -1.4063 -9.3680 7.0417 18 7 -0.8254 -8.2489 6.7720 19 6 0.5067 -3.5176 1.7212 20 8 2.8254 -1.8661 -0.6565 21 6 2.0674 -0.7725 -1.2220 22 6 0.9089 -1.3066 -2.0667 23 6 2.9733 0.1271 -2.0652 24 1 -0.3633 0.5029 -0.8962 25 1 -0.3633 0.5247 0.8837 26 1 -0.3634 -1.0276 0.0126 27 1 1.6966 1.9576 0.8836 28 1 3.1519 1.4178 0.0126 29 1 1.7170 1.9500 -0.8962 30 1 2.5767 -3.4411 2.3201 31 1 1.8143 -4.5525 -0.4191 32 1 3.4655 -4.4836 0.2410 33 1 2.7466 -5.9069 2.1529 34 1 2.4848 -6.7251 0.5937 35 1 0.5193 -6.9248 2.1583 36 1 0.1113 -6.1143 0.6239 37 1 -1.2680 -6.9069 3.3676 38 1 0.3026 -6.8559 4.2034 39 1 -0.7391 -5.6264 6.0876 40 1 -2.3101 -5.6770 5.2522 41 1 0.2315 -2.7474 2.4416 42 1 -0.0763 -3.3897 0.8091 43 1 0.2982 -0.4731 -2.4140 44 1 1.3050 -1.8491 -2.9251 45 1 0.2981 -1.9777 -1.4629 46 1 3.8148 0.4646 -1.4603 47 1 3.3441 -0.4330 -2.9236 48 1 2.4059 0.9907 -2.4124 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300020218538.mol2 49 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 19:03:59 Heat of formation + Delta-G solvation = 103.866534 kcal Electronic energy + Delta-G solvation = -30403.050953 eV Core-core repulsion = 26150.183826 eV Total energy + Delta-G solvation = -4252.867127 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 323.210 amu Computer time = 4.91 seconds Orbital eigenvalues (eV) -41.13188 -40.65438 -38.36891 -37.92891 -33.75706 -33.29100 -32.98875 -31.59370 -30.79713 -30.60204 -29.18265 -28.92142 -28.76765 -26.29040 -25.69413 -24.26063 -23.39050 -22.20717 -21.18050 -20.65745 -19.62804 -19.16077 -17.77187 -17.46677 -16.35241 -15.98930 -15.81416 -15.43189 -15.26565 -14.93018 -14.57585 -14.27642 -14.15758 -13.99082 -13.80707 -13.44709 -13.19287 -13.07353 -12.92594 -12.81384 -12.69992 -12.45653 -12.22230 -12.13520 -12.08398 -11.81840 -11.64360 -11.53242 -11.51411 -11.49217 -11.35754 -11.07837 -11.05376 -10.96469 -10.06706 -9.96232 -9.36429 -9.08217 -8.95985 -8.79579 -8.40320 -8.39364 -8.19758 -7.71339 -4.61658 -1.46515 2.36188 2.38012 3.62007 3.68175 3.96111 4.08973 4.13820 4.20925 4.42309 4.49616 4.55098 4.58446 4.77695 4.82338 4.88043 4.99339 5.02193 5.03857 5.08192 5.09623 5.23205 5.32299 5.33275 5.35326 5.36710 5.37272 5.42404 5.49333 5.54267 5.56754 5.60882 5.72855 5.79541 5.81948 5.86930 5.91017 5.94820 5.99263 6.18369 6.18866 6.38872 6.57569 6.77990 6.80635 7.32919 7.46273 7.82072 7.95423 8.05348 8.55131 11.31346 Molecular weight = 323.21amu Principal moments of inertia in cm(-1) A = 0.025102 B = 0.002598 C = 0.002482 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1115.173280 B =10773.728152 C =11280.743056 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 0.146 3.854 3 C -0.144 4.144 4 O -0.534 6.534 5 C 0.292 3.708 6 C -0.158 4.158 7 C -0.120 4.120 8 C 0.087 3.913 9 N -0.609 5.609 10 C 0.524 3.476 11 O -0.514 6.514 12 C -0.124 4.124 13 C 0.015 3.985 14 C 0.050 3.950 15 N -0.388 5.388 16 N -0.198 5.198 17 N -0.198 5.198 18 N -0.388 5.388 19 C 0.071 3.929 20 O -0.550 6.550 21 C 0.149 3.851 22 C -0.152 4.152 23 C -0.144 4.144 24 H 0.058 0.942 25 H 0.064 0.936 26 H 0.060 0.940 27 H 0.063 0.937 28 H 0.065 0.935 29 H 0.058 0.942 30 H 0.135 0.865 31 H 0.102 0.898 32 H 0.107 0.893 33 H 0.085 0.915 34 H 0.113 0.887 35 H 0.113 0.887 36 H 0.086 0.914 37 H 0.099 0.901 38 H 0.099 0.901 39 H 0.075 0.925 40 H 0.075 0.925 41 H 0.126 0.874 42 H 0.095 0.905 43 H 0.059 0.941 44 H 0.061 0.939 45 H 0.059 0.941 46 H 0.065 0.935 47 H 0.061 0.939 48 H 0.058 0.942 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.236 14.154 -21.362 27.239 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 -0.211 4.211 2 C 0.086 3.914 3 C -0.202 4.202 4 O -0.470 6.470 5 C 0.267 3.733 6 C -0.195 4.195 7 C -0.158 4.158 8 C -0.035 4.035 9 N -0.347 5.347 10 C 0.314 3.686 11 O -0.388 6.388 12 C -0.165 4.165 13 C -0.026 4.026 14 C -0.232 4.232 15 N -0.253 5.253 16 N -0.189 5.189 17 N -0.189 5.189 18 N -0.253 5.253 19 C -0.050 4.050 20 O -0.487 6.487 21 C 0.089 3.911 22 C -0.209 4.209 23 C -0.201 4.201 24 H 0.077 0.923 25 H 0.083 0.917 26 H 0.079 0.921 27 H 0.082 0.918 28 H 0.084 0.916 29 H 0.077 0.923 30 H 0.152 0.848 31 H 0.121 0.879 32 H 0.126 0.874 33 H 0.103 0.897 34 H 0.131 0.869 35 H 0.131 0.869 36 H 0.104 0.896 37 H 0.117 0.883 38 H 0.117 0.883 39 H 0.094 0.906 40 H 0.094 0.906 41 H 0.144 0.856 42 H 0.113 0.887 43 H 0.077 0.923 44 H 0.080 0.920 45 H 0.078 0.922 46 H 0.084 0.916 47 H 0.080 0.920 48 H 0.077 0.923 Dipole moment (debyes) X Y Z Total from point charges 9.075 13.228 -20.138 25.747 hybrid contribution 0.238 1.453 -0.893 1.722 sum 9.312 14.681 -21.031 27.287 Atomic orbital electron populations 1.22525 0.94680 1.02226 1.01664 1.23123 0.91007 0.89361 0.87922 1.22404 1.02303 0.94055 1.01394 1.95020 1.79131 1.50091 1.22802 1.32834 0.96765 0.57006 0.86707 1.22598 1.06610 0.89218 1.01095 1.22384 0.96919 0.94098 1.02351 1.22182 0.94351 0.88508 0.98479 1.48672 1.59687 1.04136 1.22250 1.21386 0.75737 0.92865 0.78617 1.90742 1.49717 1.39940 1.58364 1.21757 1.03470 0.91900 0.99340 1.19076 1.00324 0.90641 0.92605 1.25162 0.93070 1.00016 1.04924 1.74627 1.24953 1.01882 1.23802 1.77948 1.14143 1.15989 1.10834 1.77949 1.04039 1.14407 1.22530 1.74620 1.30219 1.02761 1.17691 1.22114 0.92394 0.87820 1.02715 1.95042 1.66998 1.43185 1.43468 1.23090 0.91750 0.90937 0.85285 1.22495 0.98379 1.00935 0.99141 1.22390 0.99762 0.99109 0.98820 0.92257 0.91709 0.92148 0.91828 0.91639 0.92298 0.84790 0.87907 0.87428 0.89665 0.86850 0.86934 0.89587 0.88256 0.88322 0.90629 0.90592 0.85600 0.88692 0.92254 0.91999 0.92226 0.91647 0.91998 0.92319 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 60. 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 -1.66 7.78 37.16 0.29 -1.37 16 2 C 0.15 1.93 1.57 -89.97 -0.14 1.78 16 3 C -0.14 -1.63 7.78 37.16 0.29 -1.34 16 4 O -0.53 -9.05 14.24 -59.50 -0.85 -9.89 16 5 C 0.29 2.48 6.62 -26.61 -0.18 2.30 16 6 C -0.16 -0.88 5.18 -26.69 -0.14 -1.02 16 7 C -0.12 -0.46 6.08 -26.61 -0.16 -0.62 16 8 C 0.09 0.49 6.34 -3.71 -0.02 0.47 16 9 N -0.61 -5.49 2.97 -172.77 -0.51 -6.00 16 10 C 0.52 6.91 7.70 -10.99 -0.08 6.83 16 11 O -0.51 -8.67 15.39 5.56 0.09 -8.58 16 12 C -0.12 -1.83 4.03 -27.88 -0.11 -1.94 16 13 C 0.01 0.30 5.13 -27.88 -0.14 0.15 16 14 C 0.05 1.33 7.62 -156.72 -1.19 0.14 16 15 N -0.39 -11.27 12.43 32.44 0.40 -10.87 16 16 N -0.20 -6.10 13.47 60.35 0.81 -5.29 16 17 N -0.20 -6.10 13.47 60.35 0.81 -5.29 16 18 N -0.39 -11.25 12.43 32.44 0.40 -10.85 16 19 C 0.07 0.63 6.43 -3.71 -0.02 0.61 16 20 O -0.55 -8.57 13.69 -59.50 -0.81 -9.39 16 21 C 0.15 1.88 1.57 -89.97 -0.14 1.74 16 22 C -0.15 -1.50 7.79 37.16 0.29 -1.21 16 23 C -0.14 -1.54 7.79 37.16 0.29 -1.25 16 24 H 0.06 0.51 6.90 -51.93 -0.36 0.15 16 25 H 0.06 0.72 8.14 -51.93 -0.42 0.29 16 26 H 0.06 0.64 6.71 -51.93 -0.35 0.29 16 27 H 0.06 0.71 8.14 -51.93 -0.42 0.29 16 28 H 0.06 0.79 6.71 -51.93 -0.35 0.44 16 29 H 0.06 0.51 6.91 -51.93 -0.36 0.15 16 30 H 0.13 0.99 8.14 -51.93 -0.42 0.57 16 31 H 0.10 0.57 8.14 -51.93 -0.42 0.15 16 32 H 0.11 0.64 8.14 -51.93 -0.42 0.22 16 33 H 0.08 0.34 8.14 -51.92 -0.42 -0.08 16 34 H 0.11 0.22 8.14 -51.93 -0.42 -0.20 16 35 H 0.11 0.67 5.93 -51.93 -0.31 0.36 16 36 H 0.09 0.36 8.14 -51.93 -0.42 -0.06 16 37 H 0.10 1.40 7.94 -51.93 -0.41 0.99 16 38 H 0.10 1.36 7.69 -51.93 -0.40 0.96 16 39 H 0.08 1.50 8.10 -51.93 -0.42 1.08 16 40 H 0.08 1.52 8.10 -51.93 -0.42 1.10 16 41 H 0.13 1.45 7.00 -51.93 -0.36 1.09 16 42 H 0.09 0.75 8.14 -51.93 -0.42 0.33 16 43 H 0.06 0.48 6.85 -51.93 -0.36 0.12 16 44 H 0.06 0.58 8.14 -51.93 -0.42 0.15 16 45 H 0.06 0.58 6.76 -51.93 -0.35 0.23 16 46 H 0.06 0.76 6.77 -51.93 -0.35 0.41 16 47 H 0.06 0.62 8.14 -51.93 -0.42 0.20 16 48 H 0.06 0.49 6.85 -51.93 -0.36 0.13 16 LS Contribution 376.29 15.07 5.67 5.67 Total: -1.00 -40.89 376.29 -4.97 -45.87 By element: Atomic # 1 Polarization: 19.16 SS G_CDS: -9.80 Total: 9.36 kcal Atomic # 6 Polarization: 6.45 SS G_CDS: -1.18 Total: 5.27 kcal Atomic # 7 Polarization: -40.22 SS G_CDS: 1.92 Total: -38.30 kcal Atomic # 8 Polarization: -26.29 SS G_CDS: -1.58 Total: -27.87 kcal Total LS contribution 5.67 Total: 5.67 kcal Total: -40.89 -4.97 -45.87 kcal The number of atoms in the molecule is 48 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. REAL300020218538.mol2 49 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 149.734 kcal (2) G-P(sol) polarization free energy of solvation -40.894 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 108.840 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.973 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.867 kcal (6) G-S(sol) free energy of system = (1) + (5) 103.867 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.92 seconds