Wall clock time and date at job start Thu Jan 16 2020 23:02:19 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 O 2 2 C 1.22364 * 1 3 3 O 1.22363 * 119.99801 * 2 1 4 4 C 1.47045 * 120.00016 * 180.02562 * 2 1 3 5 5 C 1.39910 * 120.19011 * 0.27194 * 4 2 1 6 6 C 1.38300 * 119.82938 * 180.27544 * 5 4 2 7 7 N 1.40028 * 119.88737 * 179.70800 * 6 5 4 8 8 C 1.46503 * 120.00090 * 180.02562 * 7 6 5 9 9 C 1.50696 * 109.46996 * 179.97438 * 8 7 6 10 10 C 1.38368 * 119.88154 * 269.72461 * 9 8 7 11 11 C 1.37974 * 120.12336 * 179.76579 * 10 9 8 12 12 C 1.39386 * 119.87726 * 0.53164 * 11 10 9 13 Xx 1.57004 * 120.12355 * 179.70138 * 12 11 10 14 13 O 1.41993 * 119.99999 * 180.02562 * 13 12 11 15 14 O 1.41997 * 119.99669 * 0.02562 * 13 12 11 16 15 C 1.39388 * 119.75792 * 359.71991 * 12 11 10 17 16 C 1.37978 * 119.87792 * 0.02562 * 16 12 11 18 17 C 1.39180 * 120.22825 * 359.71894 * 6 5 4 19 18 C 1.37937 * 120.39466 * 359.97438 * 18 6 5 20 19 C 1.38897 * 120.15738 * 0.03577 * 19 18 6 21 20 N 1.38985 * 120.11543 * 179.97438 * 20 19 18 22 21 C 1.46847 * 110.99954 * 64.20717 * 21 20 19 23 22 C 1.53044 * 109.52516 * 174.16322 * 22 21 20 24 23 C 1.53121 * 109.27467 * 59.18169 * 23 22 21 25 24 C 1.53118 * 109.15998 * 302.34543 * 24 23 22 26 25 C 1.46848 * 110.99947 * 300.00124 * 21 20 19 27 26 H 1.08002 * 120.08573 * 359.97438 * 5 4 2 28 27 H 0.97006 * 119.99543 * 0.02562 * 7 6 5 29 28 H 1.09003 * 109.46715 * 299.99603 * 8 7 6 30 29 H 1.08996 * 109.46690 * 59.99309 * 8 7 6 31 30 H 1.08003 * 119.93424 * 0.02562 * 10 9 8 32 31 H 1.08010 * 120.06110 * 180.23180 * 11 10 9 33 32 H 0.96706 * 113.99995 * 179.97438 * 14 13 12 34 33 H 0.96697 * 114.00034 * 180.02562 * 15 13 12 35 34 H 1.08002 * 120.06723 * 180.02562 * 16 12 11 36 35 H 1.07995 * 119.94068 * 179.97438 * 17 16 12 37 36 H 1.07997 * 119.80407 * 179.97438 * 18 6 5 38 37 H 1.07998 * 119.92129 * 180.02562 * 19 18 6 39 38 H 1.08999 * 109.46628 * 294.17880 * 22 21 20 40 39 H 1.08999 * 109.46432 * 54.15144 * 22 21 20 41 40 H 1.08996 * 109.50067 * 299.23984 * 23 22 21 42 41 H 1.08994 * 109.53764 * 179.13798 * 23 22 21 43 42 H 1.09003 * 109.52232 * 182.44622 * 24 23 22 44 43 H 1.08992 * 109.57642 * 62.28071 * 24 23 22 45 44 H 1.09003 * 109.50364 * 297.71159 * 25 24 23 46 45 H 1.09002 * 109.53418 * 177.61821 * 25 24 23 47 46 H 1.08997 * 109.46650 * 305.85658 * 26 21 20 48 47 H 1.09003 * 109.46298 * 65.83085 * 26 21 20 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2236 0.0000 0.0000 3 8 1.8354 1.0597 0.0000 4 6 1.9589 -1.2734 -0.0006 5 6 1.2634 -2.4874 -0.0069 6 6 1.9623 -3.6808 -0.0016 7 7 1.2674 -4.8964 -0.0017 8 6 2.0054 -6.1620 0.0045 9 6 1.0310 -7.3116 0.0037 10 6 0.5850 -7.8381 1.2030 11 6 -0.3108 -8.8875 1.2081 12 6 -0.7580 -9.4245 0.0021 13 8 -2.2254 -11.1686 -1.2289 14 8 -2.2355 -11.1619 1.2305 15 6 -0.3014 -8.8937 -1.2032 16 6 0.5903 -7.8408 -1.1966 17 6 3.3541 -3.6776 0.0041 18 6 4.0493 -2.4862 0.0039 19 6 3.3637 -1.2782 -0.0011 20 7 4.0650 -0.0783 -0.0008 21 6 4.8504 0.0726 -1.2324 22 6 5.4912 1.4621 -1.2634 23 6 6.3927 1.6304 -0.0372 24 6 5.5605 1.4206 1.2309 25 6 4.9177 0.0325 1.1896 26 1 0.1834 -2.4926 -0.0109 27 1 0.2974 -4.9005 -0.0058 28 1 2.6360 -6.2191 -0.8828 29 1 2.6285 -6.2148 0.8972 30 1 0.9356 -7.4241 2.1369 31 1 -0.6611 -9.2952 2.1449 32 1 -2.8466 -11.9029 -1.1284 33 1 -2.8558 -11.8967 1.1290 34 1 -0.6450 -9.3057 -2.1405 35 1 0.9451 -7.4290 -2.1298 36 1 3.8931 -4.6134 0.0086 37 1 5.1293 -2.4926 0.0079 38 1 5.6307 -0.6879 -1.2610 39 1 4.1967 -0.0452 -2.0967 40 1 4.7109 2.2230 -1.2487 41 1 6.0865 1.5688 -2.1701 42 1 6.8172 2.6344 -0.0323 43 1 7.1965 0.8951 -0.0712 44 1 4.7814 2.1810 1.2849 45 1 6.2051 1.4973 2.1066 46 1 4.3131 -0.1146 2.0845 47 1 5.6979 -0.7278 1.1495 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) 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 REAL300018049864.mol2 48 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 23:02:19 Heat of formation + Delta-G solvation = 29.873440 kcal Electronic energy + Delta-G solvation = -30800.126162 eV Core-core repulsion = 26375.354290 eV Total energy + Delta-G solvation = -4424.771873 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 342.176 amu Computer time = 1.94 seconds Orbital eigenvalues (eV) -42.09488 -41.04803 -39.85799 -39.22888 -37.22702 -35.02903 -34.39501 -32.76943 -32.69191 -32.48826 -31.78808 -31.13410 -30.61354 -29.53755 -26.99466 -25.38250 -24.98542 -24.12335 -24.06048 -22.91950 -22.58027 -20.88979 -20.48652 -18.94238 -18.45001 -17.91864 -17.01637 -16.95306 -16.39323 -16.25194 -16.15615 -16.06236 -15.75863 -15.60375 -15.39562 -15.28467 -15.15525 -14.93269 -14.71804 -14.41988 -14.32822 -14.16236 -14.11722 -13.63265 -13.53383 -13.44837 -13.39187 -13.16335 -12.90279 -12.55690 -12.15588 -11.59833 -11.48823 -11.35708 -11.08656 -10.63785 -10.58983 -10.44943 -10.24061 -10.07573 -9.91407 -9.31228 -9.27193 -9.20017 -9.07334 -8.47665 -6.42034 -1.97883 -0.65306 -0.30014 -0.22982 -0.13964 1.16071 1.93613 2.13481 2.56390 2.90815 3.07553 3.12093 3.24808 3.34593 3.54662 3.57730 3.59554 3.67030 3.72006 3.87806 3.94826 3.96846 4.05838 4.24967 4.26615 4.26998 4.35349 4.40911 4.44033 4.46108 4.57866 4.60187 4.63849 4.64738 4.69397 4.80475 4.83031 4.85553 4.90460 4.98733 5.01081 5.12088 5.13727 5.25063 5.27543 5.29071 5.36337 5.39883 5.56606 6.03818 6.28194 7.55776 7.66790 8.07035 8.37844 Molecular weight = 342.18amu Principal moments of inertia in cm(-1) A = 0.021238 B = 0.002081 C = 0.002002 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1318.089499 B =13450.832548 C =13981.309167 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.741 6.741 2 C 0.490 3.510 3 O -0.672 6.672 4 C -0.137 4.137 5 C -0.074 4.074 6 C 0.245 3.755 7 N -0.511 5.511 8 C 0.124 3.876 9 C -0.110 4.110 10 C -0.017 4.017 11 C -0.138 4.138 12 C 0.312 3.688 13 O -1.096 7.096 14 O -1.096 7.096 15 C -0.138 4.138 16 C -0.017 4.017 17 C -0.052 4.052 18 C -0.130 4.130 19 C 0.240 3.760 20 N -0.531 5.531 21 C 0.073 3.927 22 C -0.121 4.121 23 C -0.112 4.112 24 C -0.120 4.120 25 C 0.067 3.933 26 H 0.145 0.855 27 H 0.437 0.563 28 H 0.187 0.813 29 H 0.186 0.814 30 H 0.221 0.779 31 H 0.139 0.861 32 H 0.234 0.766 33 H 0.234 0.766 34 H 0.139 0.861 35 H 0.221 0.779 36 H 0.232 0.768 37 H 0.197 0.803 38 H 0.086 0.914 39 H 0.056 0.944 40 H 0.033 0.967 41 H 0.091 0.909 42 H 0.065 0.935 43 H 0.091 0.909 44 H 0.033 0.967 45 H 0.091 0.909 46 H 0.058 0.942 47 H 0.085 0.915 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 39.190 20.370 -0.099 44.167 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 O -0.662 6.662 2 C 0.328 3.672 3 O -0.586 6.586 4 C -0.142 4.142 5 C -0.094 4.094 6 C 0.120 3.880 7 N -0.133 5.133 8 C 0.005 3.995 9 C -0.111 4.111 10 C -0.034 4.034 11 C -0.156 4.156 12 C 0.303 3.697 13 O -0.917 6.917 14 O -0.918 6.918 15 C -0.156 4.156 16 C -0.034 4.034 17 C -0.070 4.070 18 C -0.152 4.152 19 C 0.143 3.857 20 N -0.254 5.254 21 C -0.050 4.050 22 C -0.158 4.158 23 C -0.149 4.149 24 C -0.157 4.157 25 C -0.058 4.058 26 H 0.163 0.837 27 H 0.278 0.722 28 H 0.203 0.797 29 H 0.203 0.797 30 H 0.237 0.763 31 H 0.157 0.843 32 H 0.060 0.940 33 H 0.060 0.940 34 H 0.157 0.843 35 H 0.237 0.763 36 H 0.248 0.752 37 H 0.214 0.786 38 H 0.104 0.896 39 H 0.074 0.926 40 H 0.052 0.948 41 H 0.109 0.891 42 H 0.084 0.916 43 H 0.110 0.890 44 H 0.052 0.948 45 H 0.110 0.890 46 H 0.077 0.923 47 H 0.103 0.897 Dipole moment (debyes) X Y Z Total from point charges 39.794 22.149 -0.088 45.543 hybrid contribution -3.740 -2.636 -0.002 4.576 sum 36.054 19.513 -0.090 40.996 Atomic orbital electron populations 1.90789 1.19800 1.91244 1.64356 1.17258 0.85570 0.87220 0.77179 1.90839 1.73606 1.34790 1.59337 1.22513 0.95058 0.98006 0.98657 1.21680 1.02512 0.89926 0.95293 1.18576 0.93321 0.84144 0.91988 1.47278 1.13592 1.04987 1.47460 1.22031 0.92015 0.73764 1.11704 1.20238 1.00001 0.99418 0.91414 1.21723 0.90193 0.88964 1.02516 1.21901 0.98964 0.97637 0.97068 1.28796 0.76979 0.66766 0.97152 1.93339 1.63554 1.49108 1.85747 1.93338 1.63634 1.49047 1.85734 1.21902 0.98914 0.97665 0.97084 1.21727 0.90317 0.88853 1.02499 1.22126 0.89228 1.02355 0.93280 1.22559 1.04096 0.89959 0.98539 1.20234 0.91878 0.91160 0.82407 1.58890 1.30507 1.31663 1.04298 1.22190 0.94983 0.98880 0.88963 1.21609 0.98475 0.96037 0.99717 1.21547 0.97486 1.02882 0.93014 1.21599 0.98685 0.95993 0.99458 1.22253 0.94484 0.98887 0.90126 0.83685 0.72202 0.79656 0.79701 0.76276 0.84348 0.93978 0.93977 0.84345 0.76268 0.75182 0.78642 0.89622 0.92585 0.94802 0.89089 0.91631 0.89031 0.94809 0.89017 0.92349 0.89677 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 O -0.74 -40.70 17.24 17.56 0.30 -40.40 16 2 C 0.49 22.49 7.99 70.13 0.56 23.05 16 3 O -0.67 -35.28 15.91 17.56 0.28 -35.00 16 4 C -0.14 -3.25 5.89 -20.02 -0.12 -3.37 16 5 C -0.07 -0.82 9.43 22.69 0.21 -0.60 16 6 C 0.24 -1.48 6.65 38.07 0.25 -1.23 16 7 N -0.51 6.50 5.74 -343.11 -1.97 4.54 16 8 C 0.12 -2.32 5.03 85.63 0.43 -1.89 16 9 C -0.11 0.44 5.26 -19.80 -0.10 0.34 16 10 C -0.02 -0.07 9.68 22.24 0.22 0.14 16 11 C -0.14 -3.86 9.75 22.48 0.22 -3.65 16 12 C 0.31 13.79 9.79 22.82 0.22 14.01 16 13 O -1.10 -95.49 17.25 -127.47 -2.20 -97.69 16 14 O -1.10 -95.51 17.25 -127.47 -2.20 -97.70 16 15 C -0.14 -3.86 9.75 22.49 0.22 -3.64 16 16 C -0.02 -0.07 9.68 22.24 0.22 0.14 16 17 C -0.05 0.64 9.30 22.42 0.21 0.85 16 18 C -0.13 0.52 8.66 22.36 0.19 0.71 16 19 C 0.24 3.14 4.68 38.71 0.18 3.32 16 20 N -0.53 -9.57 2.54 -694.50 -1.76 -11.34 16 21 C 0.07 0.89 5.16 86.33 0.45 1.34 16 22 C -0.12 -1.66 6.09 30.65 0.19 -1.47 16 23 C -0.11 -1.04 6.00 30.67 0.18 -0.86 16 24 C -0.12 -1.60 6.09 30.65 0.19 -1.41 16 25 C 0.07 0.78 5.11 86.32 0.44 1.22 16 26 H 0.15 2.18 7.65 -2.91 -0.02 2.16 16 27 H 0.44 -4.60 8.47 -92.70 -0.79 -5.39 16 28 H 0.19 -4.97 7.88 -2.39 -0.02 -4.99 16 29 H 0.19 -4.95 7.88 -2.39 -0.02 -4.97 16 30 H 0.22 -1.58 8.06 -2.91 -0.02 -1.60 16 31 H 0.14 4.98 7.77 -2.91 -0.02 4.95 16 32 H 0.23 20.97 8.90 -74.05 -0.66 20.32 16 33 H 0.23 20.98 8.90 -74.06 -0.66 20.32 16 34 H 0.14 4.97 7.77 -2.91 -0.02 4.95 16 35 H 0.22 -1.59 8.06 -2.91 -0.02 -1.61 16 36 H 0.23 -6.02 6.70 -2.91 -0.02 -6.04 16 37 H 0.20 -2.26 7.10 -2.91 -0.02 -2.28 16 38 H 0.09 0.16 7.53 -2.39 -0.02 0.14 16 39 H 0.06 0.90 8.10 -2.39 -0.02 0.88 16 40 H 0.03 0.79 8.14 -2.39 -0.02 0.77 16 41 H 0.09 0.80 8.14 -2.39 -0.02 0.78 16 42 H 0.06 0.62 8.14 -2.39 -0.02 0.60 16 43 H 0.09 0.28 8.14 -2.39 -0.02 0.26 16 44 H 0.03 0.77 8.14 -2.39 -0.02 0.75 16 45 H 0.09 0.76 8.14 -2.39 -0.02 0.74 16 46 H 0.06 0.88 8.10 -2.39 -0.02 0.86 16 47 H 0.09 0.12 7.32 -2.39 -0.02 0.10 16 Total: -1.00 -213.20 391.00 -5.68 -218.87 By element: Atomic # 1 Polarization: 34.20 SS G_CDS: -2.49 Total: 31.71 kcal Atomic # 6 Polarization: 22.66 SS G_CDS: 4.36 Total: 27.01 kcal Atomic # 7 Polarization: -3.07 SS G_CDS: -3.73 Total: -6.80 kcal Atomic # 8 Polarization: -266.99 SS G_CDS: -3.81 Total: -270.80 kcal Total: -213.20 -5.68 -218.87 kcal The number of atoms in the molecule is 47 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. REAL300018049864.mol2 48 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 248.746 kcal (2) G-P(sol) polarization free energy of solvation -213.198 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 35.548 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.675 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -218.873 kcal (6) G-S(sol) free energy of system = (1) + (5) 29.873 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.94 seconds