Wall clock time and date at job start Mon Jan 13 2020 21:50:41 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 1.21920 * 1 3 3 O 1.21926 * 119.99900 * 2 1 4 4 C 1.50699 * 120.00386 * 179.97438 * 2 1 3 5 5 C 1.53000 * 109.47518 * 259.99902 * 4 2 1 6 6 C 1.53003 * 109.47130 * 179.97438 * 5 4 2 7 7 C 1.52997 * 109.46654 * 60.00440 * 6 5 4 8 8 C 1.50694 * 109.47571 * 59.99980 * 7 6 5 9 9 O 1.21285 * 119.99617 * 359.97438 * 8 7 6 10 10 N 1.34778 * 120.00263 * 179.97438 * 8 7 6 11 11 C 1.39667 * 120.00023 * 175.44039 * 10 8 7 12 12 C 1.37844 * 119.65324 * 214.93493 * 11 10 8 13 13 C 1.40283 * 119.57183 * 179.73399 * 12 11 10 14 14 C 1.40771 * 120.97845 * 180.30670 * 13 12 11 15 15 C 1.35721 * 119.99248 * 180.22504 * 14 13 12 16 16 C 1.40471 * 120.84703 * 0.02562 * 15 14 13 17 Xx 1.57000 * 119.71831 * 179.97438 * 16 15 14 18 17 O 1.42001 * 120.00285 * 359.97438 * 17 16 15 19 18 O 1.41998 * 120.00085 * 180.02562 * 17 16 15 20 19 C 1.38426 * 120.56026 * 0.02562 * 16 15 14 21 20 C 1.40173 * 119.50339 * 359.95478 * 20 16 15 22 21 C 1.40759 * 120.98610 * 180.02562 * 21 20 16 23 22 C 1.35861 * 119.90380 * 179.97438 * 22 21 20 24 23 C 1.53000 * 109.47316 * 299.99442 * 7 6 5 25 24 C 1.53000 * 109.46985 * 60.00326 * 24 7 6 26 25 H 1.09005 * 109.47214 * 20.00193 * 4 2 1 27 26 H 1.08999 * 109.46410 * 60.00122 * 5 4 2 28 27 H 1.08995 * 109.47105 * 300.00356 * 5 4 2 29 28 H 1.08995 * 109.47172 * 300.00016 * 6 5 4 30 29 H 1.09004 * 109.46673 * 180.02562 * 6 5 4 31 30 H 1.09003 * 109.46620 * 179.97438 * 7 6 5 32 31 H 0.96998 * 119.99607 * 355.45056 * 10 8 7 33 32 H 1.08007 * 120.21285 * 359.97438 * 12 11 10 34 33 H 1.07997 * 120.00433 * 0.20898 * 14 13 12 35 34 H 1.08008 * 119.57687 * 180.02562 * 15 14 13 36 35 H 0.96696 * 114.00161 * 180.02562 * 18 17 16 37 36 H 0.96700 * 114.00185 * 179.97438 * 19 17 16 38 37 H 1.08007 * 120.24719 * 180.02562 * 20 16 15 39 38 H 1.07997 * 120.04695 * 359.97438 * 22 21 20 40 39 H 1.08008 * 119.55849 * 179.97438 * 23 22 21 41 40 H 1.08996 * 109.46990 * 180.02562 * 24 7 6 42 41 H 1.09005 * 109.47119 * 300.00238 * 24 7 6 43 42 H 1.09005 * 109.46808 * 60.00279 * 25 24 7 44 43 H 1.09000 * 109.47096 * 179.97438 * 25 24 7 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0006 5 6 2.4448 -1.6209 1.4213 6 6 3.2093 -2.9462 1.4219 7 6 4.4212 -2.8361 0.4945 8 6 5.3267 -1.7337 0.9797 9 8 5.0315 -1.0981 1.9697 10 7 6.4646 -1.4539 0.3137 11 6 7.2554 -0.3717 0.7063 12 6 7.9284 0.3624 -0.2468 13 6 8.7177 1.4525 0.1489 14 6 9.4124 2.2263 -0.8000 15 6 10.1741 3.2739 -0.3945 16 6 10.2823 3.6014 0.9672 17 8 11.8623 5.5826 0.4295 18 8 11.2853 5.1545 2.7817 19 6 9.6125 2.8594 1.9248 20 6 8.8201 1.7737 1.5273 21 6 8.1251 0.9984 2.4746 22 6 7.3629 -0.0489 2.0648 23 6 3.9493 -2.5204 -0.9262 24 6 3.1847 -1.1951 -0.9269 25 1 1.3182 -2.1028 -0.3506 26 1 1.5813 -1.6996 2.0818 27 1 3.0993 -0.8232 1.7724 28 1 2.5544 -3.7436 1.0709 29 1 3.5452 -3.1714 2.4341 30 1 4.9662 -3.7802 0.4953 31 1 6.7341 -2.0040 -0.4383 32 1 7.8453 0.1024 -1.2918 33 1 9.3395 1.9862 -1.8504 34 1 10.7040 3.8633 -1.1283 35 1 12.3834 6.3103 0.7955 36 1 11.8539 5.9174 2.9543 37 1 9.6989 3.1160 2.9704 38 1 8.1977 1.2359 3.5256 39 1 6.8324 -0.6402 2.7965 40 1 4.8127 -2.4424 -1.5869 41 1 3.2944 -3.3179 -1.2772 42 1 3.8397 -0.3976 -0.5759 43 1 2.8489 -0.9699 -1.9391 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300009850694.mol2 44 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 21:50:41 Heat of formation + Delta-G solvation = -65.729084 kcal Electronic energy + Delta-G solvation = -29769.785506 eV Core-core repulsion = 25398.686954 eV Total energy + Delta-G solvation = -4371.098552 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.149 amu Computer time = 1.96 seconds Orbital eigenvalues (eV) -42.31257 -41.45413 -39.97842 -38.40820 -37.30643 -35.62654 -34.91136 -34.00705 -33.16825 -32.59656 -32.24573 -31.63969 -31.21986 -29.69159 -25.62101 -24.88528 -23.92391 -23.53541 -23.40019 -22.50182 -20.65300 -19.93147 -19.20551 -18.28644 -17.80464 -17.26620 -17.09362 -16.64845 -16.41685 -16.08760 -15.82595 -15.73802 -15.69535 -15.25985 -15.16735 -15.10730 -14.92889 -14.81139 -14.66556 -14.32967 -13.88753 -13.84495 -13.46207 -13.20103 -13.07049 -12.99119 -12.89245 -12.32808 -11.97359 -11.88431 -11.65461 -11.51313 -11.34089 -11.22477 -11.15173 -11.01257 -10.53694 -10.39951 -10.30526 -10.21705 -9.76449 -9.40096 -9.06033 -6.60390 -2.88788 -1.10639 -0.64483 0.52829 1.25753 1.63149 2.00970 2.65648 2.86405 3.02163 3.09435 3.28303 3.42138 3.52812 3.66218 3.74754 3.81454 3.91458 4.03769 4.05465 4.21503 4.31874 4.40213 4.41852 4.44375 4.46115 4.53916 4.60127 4.61196 4.65911 4.72315 4.85776 4.94648 4.97905 5.02793 5.08762 5.11933 5.15214 5.17629 5.22935 5.27241 5.34448 5.48377 5.60558 5.73242 6.39160 6.40211 6.58514 7.15326 8.01733 8.33555 Molecular weight = 329.15amu Principal moments of inertia in cm(-1) A = 0.016695 B = 0.002924 C = 0.002789 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1676.784229 B = 9574.389864 C =10038.366211 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.756 6.756 2 C 0.465 3.535 3 O -0.738 6.738 4 C -0.139 4.139 5 C -0.109 4.109 6 C -0.090 4.090 7 C -0.095 4.095 8 C 0.516 3.484 9 O -0.547 6.547 10 N -0.659 5.659 11 C 0.172 3.828 12 C -0.124 4.124 13 C -0.036 4.036 14 C -0.013 4.013 15 C -0.120 4.120 16 C 0.318 3.682 17 O -0.733 6.733 18 O -0.755 6.755 19 C -0.077 4.077 20 C -0.040 4.040 21 C -0.080 4.080 22 C -0.112 4.112 23 C -0.098 4.098 24 C -0.095 4.095 25 H 0.067 0.933 26 H 0.027 0.973 27 H 0.058 0.942 28 H 0.092 0.908 29 H 0.075 0.925 30 H 0.159 0.841 31 H 0.436 0.564 32 H 0.187 0.813 33 H 0.226 0.774 34 H 0.184 0.816 35 H 0.334 0.666 36 H 0.331 0.669 37 H 0.176 0.824 38 H 0.157 0.843 39 H 0.140 0.860 40 H 0.110 0.890 41 H 0.098 0.902 42 H 0.038 0.962 43 H 0.046 0.954 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 21.958 -15.262 -4.974 27.200 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 -0.676 6.676 2 C 0.306 3.694 3 O -0.656 6.656 4 C -0.159 4.159 5 C -0.146 4.146 6 C -0.127 4.127 7 C -0.116 4.116 8 C 0.306 3.694 9 O -0.423 6.423 10 N -0.306 5.306 11 C 0.076 3.924 12 C -0.144 4.144 13 C -0.036 4.036 14 C -0.030 4.030 15 C -0.137 4.137 16 C 0.312 3.688 17 O -0.564 6.564 18 O -0.587 6.587 19 C -0.094 4.094 20 C -0.040 4.040 21 C -0.098 4.098 22 C -0.131 4.131 23 C -0.135 4.135 24 C -0.133 4.133 25 H 0.086 0.914 26 H 0.046 0.954 27 H 0.077 0.923 28 H 0.111 0.889 29 H 0.094 0.906 30 H 0.177 0.823 31 H 0.277 0.723 32 H 0.204 0.796 33 H 0.242 0.758 34 H 0.201 0.799 35 H 0.168 0.832 36 H 0.166 0.834 37 H 0.193 0.807 38 H 0.175 0.825 39 H 0.157 0.843 40 H 0.129 0.871 41 H 0.117 0.883 42 H 0.056 0.944 43 H 0.065 0.935 Dipole moment (debyes) X Y Z Total from point charges 20.591 -15.746 -4.715 26.346 hybrid contribution 0.856 2.655 1.145 3.016 sum 21.447 -13.090 -3.570 25.378 Atomic orbital electron populations 1.90546 1.21049 1.91994 1.63973 1.19588 0.85899 0.89463 0.74465 1.90538 1.74329 1.37748 1.62974 1.21909 0.98248 0.97452 0.98330 1.21480 0.98894 1.00284 0.93984 1.21349 0.95728 0.95497 1.00138 1.21489 0.95152 0.98325 0.96619 1.21475 0.80726 0.84741 0.82483 1.90688 1.72584 1.51538 1.27481 1.43462 1.21740 1.29696 1.35719 1.18101 0.91781 0.89548 0.92969 1.21236 0.98797 0.93324 1.01076 1.18350 0.97244 0.96399 0.91646 1.21552 0.90553 0.88539 1.02374 1.21386 1.02168 0.99043 0.91090 1.28638 0.86036 0.63522 0.90580 1.93455 1.72859 1.52932 1.37176 1.93464 1.71300 1.51129 1.42759 1.21826 0.93186 0.91207 1.03183 1.17674 0.98397 0.93492 0.94464 1.21067 0.94798 0.93519 1.00414 1.21259 0.97332 0.98593 0.95923 1.21639 1.01436 0.95958 0.94486 1.21292 0.95547 0.98954 0.97481 0.91445 0.95442 0.92317 0.88911 0.90597 0.82330 0.72345 0.79552 0.75805 0.79924 0.83169 0.83443 0.80668 0.82526 0.84255 0.87135 0.88337 0.94364 0.93508 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.76 -57.76 18.00 19.05 0.34 -57.42 16 2 C 0.47 31.87 6.99 71.24 0.50 32.37 16 3 O -0.74 -55.13 17.29 19.03 0.33 -54.80 16 4 C -0.14 -6.71 2.58 -11.54 -0.03 -6.74 16 5 C -0.11 -4.62 4.89 30.60 0.15 -4.47 16 6 C -0.09 -2.32 5.09 30.59 0.16 -2.16 16 7 C -0.10 -1.69 3.01 -11.54 -0.03 -1.72 16 8 C 0.52 11.58 5.47 87.65 0.48 12.06 16 9 O -0.55 -18.05 11.06 -3.04 -0.03 -18.08 16 10 N -0.66 -9.00 5.17 -303.58 -1.57 -10.57 16 11 C 0.17 2.74 6.28 38.24 0.24 2.98 16 12 C -0.12 -1.25 9.69 22.67 0.22 -1.03 16 13 C -0.04 -0.42 5.74 -21.25 -0.12 -0.54 16 14 C -0.01 -0.09 9.73 22.31 0.22 0.12 16 15 C -0.12 -1.64 9.65 22.23 0.21 -1.42 16 16 C 0.32 7.14 9.78 22.86 0.22 7.36 16 17 O -0.73 -27.08 17.20 -127.47 -2.19 -29.27 16 18 O -0.76 -29.48 17.19 -127.47 -2.19 -31.68 16 19 C -0.08 -1.46 9.49 22.78 0.22 -1.24 16 20 C -0.04 -0.64 5.74 -21.29 -0.12 -0.76 16 21 C -0.08 -1.35 9.74 22.33 0.22 -1.14 16 22 C -0.11 -2.18 8.59 22.16 0.19 -1.99 16 23 C -0.10 -1.84 5.36 30.59 0.16 -1.68 16 24 C -0.09 -3.50 4.70 30.59 0.14 -3.36 16 25 H 0.07 3.08 8.14 -2.38 -0.02 3.06 16 26 H 0.03 1.25 8.14 -2.39 -0.02 1.23 16 27 H 0.06 2.86 5.51 -2.39 -0.01 2.85 16 28 H 0.09 2.00 8.14 -2.39 -0.02 1.98 16 29 H 0.08 1.82 8.10 -2.38 -0.02 1.80 16 30 H 0.16 1.05 8.14 -2.39 -0.02 1.03 16 31 H 0.44 1.74 8.38 -92.71 -0.78 0.96 16 32 H 0.19 0.35 8.06 -2.91 -0.02 0.32 16 33 H 0.23 -0.67 8.06 -2.91 -0.02 -0.69 16 34 H 0.18 2.34 7.73 -2.91 -0.02 2.32 16 35 H 0.33 10.85 8.90 -74.06 -0.66 10.19 16 36 H 0.33 11.35 8.90 -74.06 -0.66 10.69 16 37 H 0.18 3.47 7.73 -2.91 -0.02 3.45 16 38 H 0.16 2.14 8.06 -2.91 -0.02 2.12 16 39 H 0.14 3.19 6.19 -2.91 -0.02 3.17 16 40 H 0.11 1.06 7.67 -2.39 -0.02 1.04 16 41 H 0.10 1.55 8.14 -2.38 -0.02 1.53 16 42 H 0.04 1.60 6.95 -2.38 -0.02 1.58 16 43 H 0.05 1.78 8.14 -2.39 -0.02 1.76 16 Total: -1.00 -120.07 357.53 -4.71 -124.77 By element: Atomic # 1 Polarization: 52.80 SS G_CDS: -2.41 Total: 50.39 kcal Atomic # 6 Polarization: 23.63 SS G_CDS: 3.02 Total: 26.66 kcal Atomic # 7 Polarization: -9.00 SS G_CDS: -1.57 Total: -10.57 kcal Atomic # 8 Polarization: -187.50 SS G_CDS: -3.75 Total: -191.25 kcal Total: -120.07 -4.71 -124.77 kcal The number of atoms in the molecule is 43 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. REAL300009850694.mol2 44 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 59.044 kcal (2) G-P(sol) polarization free energy of solvation -120.067 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -61.022 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.707 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -124.773 kcal (6) G-S(sol) free energy of system = (1) + (5) -65.729 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.96 seconds