Wall clock time and date at job start Mon Jan 13 2020 19:03:52 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 1.52997 * 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=WATER 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 19:03:52 Heat of formation + Delta-G solvation = 64.543947 kcal Electronic energy + Delta-G solvation = -30404.756109 eV Core-core repulsion = 26150.183826 eV Total energy + Delta-G solvation = -4254.572283 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 = 7.56 seconds Orbital eigenvalues (eV) -43.37181 -41.62471 -39.13621 -38.84119 -35.17256 -34.20798 -33.76699 -32.88549 -32.44832 -31.61158 -30.73568 -29.95601 -29.57308 -27.33206 -26.47542 -25.50561 -24.09763 -23.00667 -22.95567 -22.11634 -21.39771 -20.15690 -18.57431 -18.51322 -17.28192 -16.98236 -16.60622 -16.37118 -16.22639 -16.08699 -15.75287 -15.39300 -15.34296 -15.12498 -14.71747 -14.40007 -14.25198 -14.08448 -13.82735 -13.72944 -13.53476 -13.46308 -13.25422 -13.13634 -13.00268 -12.92736 -12.75989 -12.45488 -12.36988 -12.28172 -12.18668 -12.10777 -11.89681 -11.82715 -11.77914 -11.29033 -11.13268 -10.70437 -10.68370 -10.18605 -9.93486 -9.88919 -9.58557 -9.15867 -5.52213 -2.21295 1.31970 1.46907 2.14162 2.18241 2.72136 2.91322 3.19866 3.26201 3.61465 3.63759 3.80954 3.85099 3.96945 3.99965 4.01433 4.07683 4.11795 4.22582 4.24531 4.34016 4.36633 4.47594 4.56900 4.57513 4.58012 4.59145 4.61674 4.65900 4.74959 4.79105 4.81265 4.81539 4.86102 5.02055 5.02283 5.02602 5.07304 5.10791 5.11800 5.19837 5.40112 5.40519 5.60813 5.63255 5.88929 5.94269 6.05937 6.28813 6.62142 6.81561 9.02562 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 -0.147 4.147 2 C 0.139 3.861 3 C -0.145 4.145 4 O -0.637 6.637 5 C 0.349 3.651 6 C -0.154 4.154 7 C -0.102 4.102 8 C 0.074 3.926 9 N -0.594 5.594 10 C 0.533 3.467 11 O -0.557 6.557 12 C -0.112 4.112 13 C 0.015 3.985 14 C 0.066 3.934 15 N -0.405 5.405 16 N -0.219 5.219 17 N -0.219 5.219 18 N -0.404 5.404 19 C 0.070 3.930 20 O -0.613 6.613 21 C 0.136 3.864 22 C -0.145 4.145 23 C -0.144 4.144 24 H 0.081 0.919 25 H 0.052 0.948 26 H 0.058 0.942 27 H 0.053 0.947 28 H 0.046 0.954 29 H 0.082 0.918 30 H 0.156 0.844 31 H 0.115 0.885 32 H 0.115 0.885 33 H 0.093 0.907 34 H 0.154 0.846 35 H 0.121 0.879 36 H 0.113 0.887 37 H 0.113 0.887 38 H 0.116 0.884 39 H 0.075 0.925 40 H 0.075 0.925 41 H 0.102 0.898 42 H 0.115 0.885 43 H 0.076 0.924 44 H 0.064 0.936 45 H 0.057 0.943 46 H 0.043 0.957 47 H 0.063 0.937 48 H 0.078 0.922 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.413 12.123 -23.250 27.859 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 -0.205 4.205 2 C 0.082 3.918 3 C -0.202 4.202 4 O -0.577 6.577 5 C 0.325 3.675 6 C -0.191 4.191 7 C -0.139 4.139 8 C -0.046 4.046 9 N -0.330 5.330 10 C 0.323 3.677 11 O -0.434 6.434 12 C -0.152 4.152 13 C -0.027 4.027 14 C -0.217 4.217 15 N -0.269 5.269 16 N -0.211 5.211 17 N -0.211 5.211 18 N -0.268 5.268 19 C -0.051 4.051 20 O -0.553 6.553 21 C 0.079 3.921 22 C -0.202 4.202 23 C -0.201 4.201 24 H 0.099 0.901 25 H 0.071 0.929 26 H 0.077 0.923 27 H 0.072 0.928 28 H 0.065 0.935 29 H 0.100 0.900 30 H 0.173 0.827 31 H 0.134 0.866 32 H 0.134 0.866 33 H 0.112 0.888 34 H 0.171 0.829 35 H 0.139 0.861 36 H 0.131 0.869 37 H 0.131 0.869 38 H 0.134 0.866 39 H 0.094 0.906 40 H 0.093 0.907 41 H 0.120 0.880 42 H 0.133 0.867 43 H 0.094 0.906 44 H 0.083 0.917 45 H 0.076 0.924 46 H 0.062 0.938 47 H 0.081 0.919 48 H 0.097 0.903 Dipole moment (debyes) X Y Z Total from point charges 9.249 11.179 -22.067 26.410 hybrid contribution 0.174 1.681 -0.163 1.698 sum 9.423 12.860 -22.231 27.356 Atomic orbital electron populations 1.22498 0.93744 1.02133 1.02078 1.23187 0.91586 0.89375 0.87626 1.22421 1.01078 0.94763 1.01970 1.94947 1.79390 1.56287 1.27048 1.33087 0.97614 0.49715 0.87095 1.22897 1.07432 0.87697 1.01092 1.22480 0.95642 0.92575 1.03234 1.22650 0.95878 0.86746 0.99288 1.48452 1.58632 1.04878 1.21052 1.20968 0.75854 0.91516 0.79328 1.90756 1.51704 1.40894 1.60007 1.21543 1.03858 0.93171 0.96658 1.19210 1.01170 0.86923 0.95361 1.26029 0.91400 1.01312 1.02973 1.74592 1.26016 1.02007 1.24317 1.77916 1.14466 1.17081 1.11614 1.77916 1.04364 1.15510 1.23287 1.74585 1.30826 1.02767 1.18662 1.22076 0.92495 0.87510 1.03014 1.94947 1.69194 1.43550 1.47565 1.23285 0.92554 0.90750 0.85531 1.22451 0.97666 1.01492 0.98590 1.22398 0.99404 0.99890 0.98394 0.90066 0.92908 0.92321 0.92776 0.93516 0.89967 0.82711 0.86629 0.86637 0.88835 0.82886 0.86146 0.86904 0.86927 0.86625 0.90594 0.90681 0.87988 0.86714 0.90552 0.91680 0.92367 0.93825 0.91872 0.90288 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 84. 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 -3.28 7.78 71.98 0.56 -2.72 16 2 C 0.14 3.93 1.57 -10.37 -0.02 3.91 16 3 C -0.15 -3.62 7.78 71.98 0.56 -3.06 16 4 O -0.64 -23.26 14.24 -125.78 -1.79 -25.05 16 5 C 0.35 4.90 6.62 30.67 0.20 5.10 16 6 C -0.15 -0.93 5.18 30.62 0.16 -0.77 16 7 C -0.10 -0.09 6.08 30.67 0.19 0.10 16 8 C 0.07 0.37 6.34 86.36 0.55 0.92 16 9 N -0.59 -8.10 2.97 -818.90 -2.43 -10.53 16 10 C 0.53 12.29 7.70 87.66 0.67 12.97 16 11 O -0.56 -17.84 15.39 -3.03 -0.05 -17.88 16 12 C -0.11 -2.87 4.03 29.85 0.12 -2.75 16 13 C 0.01 0.55 5.13 29.85 0.15 0.70 16 14 C 0.07 3.35 7.62 138.58 1.06 4.40 16 15 N -0.41 -22.92 12.43 -51.30 -0.64 -23.55 16 16 N -0.22 -13.30 13.47 37.02 0.50 -12.80 16 17 N -0.22 -13.29 13.47 37.02 0.50 -12.79 16 18 N -0.40 -22.78 12.43 -51.29 -0.64 -23.42 16 19 C 0.07 1.06 6.43 86.36 0.56 1.62 16 20 O -0.61 -19.59 13.69 -125.78 -1.72 -21.31 16 21 C 0.14 3.55 1.57 -10.37 -0.02 3.53 16 22 C -0.14 -2.72 7.79 71.98 0.56 -2.16 16 23 C -0.14 -3.24 7.79 71.98 0.56 -2.68 16 24 H 0.08 1.34 6.90 -2.39 -0.02 1.32 16 25 H 0.05 1.25 8.14 -2.39 -0.02 1.23 16 26 H 0.06 1.24 6.71 -2.38 -0.02 1.23 16 27 H 0.05 1.37 8.14 -2.39 -0.02 1.35 16 28 H 0.05 1.28 6.71 -2.39 -0.02 1.26 16 29 H 0.08 1.50 6.91 -2.39 -0.02 1.49 16 30 H 0.16 1.74 8.14 -2.39 -0.02 1.72 16 31 H 0.12 0.65 8.14 -2.39 -0.02 0.63 16 32 H 0.12 0.82 8.14 -2.39 -0.02 0.80 16 33 H 0.09 0.09 8.14 -2.38 -0.02 0.07 16 34 H 0.15 -0.67 8.14 -2.39 -0.02 -0.69 16 35 H 0.12 0.63 5.93 -2.39 -0.01 0.61 16 36 H 0.11 0.14 8.14 -2.39 -0.02 0.12 16 37 H 0.11 2.65 7.94 -2.39 -0.02 2.63 16 38 H 0.12 2.62 7.69 -2.39 -0.02 2.60 16 39 H 0.08 2.87 8.10 -2.39 -0.02 2.85 16 40 H 0.07 2.86 8.10 -2.39 -0.02 2.84 16 41 H 0.10 2.26 7.00 -2.39 -0.02 2.24 16 42 H 0.11 1.44 8.14 -2.38 -0.02 1.42 16 43 H 0.08 1.11 6.85 -2.39 -0.02 1.09 16 44 H 0.06 1.14 8.14 -2.39 -0.02 1.12 16 45 H 0.06 1.05 6.76 -2.39 -0.02 1.03 16 46 H 0.04 1.13 6.77 -2.39 -0.02 1.11 16 47 H 0.06 1.32 8.14 -2.39 -0.02 1.30 16 48 H 0.08 1.34 6.85 -2.38 -0.02 1.32 16 Total: -1.00 -94.63 376.29 -0.86 -95.49 By element: Atomic # 1 Polarization: 33.18 SS G_CDS: -0.45 Total: 32.73 kcal Atomic # 6 Polarization: 13.25 SS G_CDS: 5.86 Total: 19.12 kcal Atomic # 7 Polarization: -80.38 SS G_CDS: -2.71 Total: -83.09 kcal Atomic # 8 Polarization: -60.69 SS G_CDS: -3.56 Total: -64.24 kcal Total: -94.63 -0.86 -95.49 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 160.031 kcal (2) G-P(sol) polarization free energy of solvation -94.630 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 65.401 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.857 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -95.487 kcal (6) G-S(sol) free energy of system = (1) + (5) 64.544 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.56 seconds