Wall clock time and date at job start Tue Jan 14 2020 11:23:11 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 1.21916 * 1 3 3 O 1.21922 * 119.99879 * 2 1 4 4 C 1.50704 * 120.00533 * 179.97438 * 2 1 3 5 5 C 1.53005 * 109.46694 * 0.02562 * 4 2 1 6 6 C 1.52994 * 109.47072 * 179.97438 * 5 4 2 7 7 C 1.53038 * 109.50210 * 174.99981 * 6 5 4 8 8 C 1.53037 * 109.54028 * 181.31533 * 7 6 5 9 9 C 1.53192 * 109.31013 * 298.63089 * 8 7 6 10 10 N 1.46922 * 108.77697 * 54.63765 * 9 8 7 11 11 C 1.34774 * 120.62931 * 126.40544 * 10 9 8 12 12 O 1.21587 * 119.99867 * 174.95299 * 11 10 9 13 13 N 1.34777 * 120.00565 * 354.96444 * 11 10 9 14 14 C 1.39179 * 120.00428 * 185.59488 * 13 11 10 15 15 C 1.35167 * 120.00844 * 34.47991 * 14 13 11 16 16 C 1.40125 * 122.27687 * 179.84649 * 15 14 13 17 17 C 1.34680 * 122.50644 * 0.39750 * 16 15 14 18 18 C 1.47636 * 120.35191 * 359.83244 * 17 16 15 19 19 C 1.48120 * 117.50051 * 0.02562 * 18 17 16 20 20 N 1.32248 * 116.67439 * 179.97438 * 19 18 17 21 Xx 1.67120 * 100.50173 * 0.02562 * 20 19 18 22 21 N 1.32738 * 125.97319 * 179.97438 * 18 17 16 23 22 C 1.46919 * 118.73760 * 306.39237 * 10 9 8 24 23 H 1.08993 * 109.47381 * 240.00404 * 4 2 1 25 24 H 1.09000 * 109.46781 * 120.00270 * 4 2 1 26 25 H 1.08997 * 109.47310 * 59.99222 * 5 4 2 27 26 H 1.09004 * 109.46787 * 299.99724 * 5 4 2 28 27 H 1.09004 * 109.50220 * 54.92807 * 6 5 4 29 28 H 1.09006 * 109.45417 * 301.33715 * 7 6 5 30 29 H 1.09000 * 109.46179 * 61.30152 * 7 6 5 31 30 H 1.08994 * 109.49984 * 58.58563 * 8 7 6 32 31 H 1.09006 * 109.49650 * 178.65192 * 8 7 6 33 32 H 1.09004 * 109.58419 * 174.42436 * 9 8 7 34 33 H 1.09000 * 109.58636 * 294.84461 * 9 8 7 35 34 H 0.97005 * 119.99635 * 5.58869 * 13 11 10 36 35 H 1.07994 * 118.85924 * 0.02768 * 15 14 13 37 36 H 1.07999 * 118.74769 * 180.23316 * 16 15 14 38 37 H 1.07995 * 119.82143 * 179.85744 * 17 16 15 39 38 H 1.09007 * 109.58853 * 293.81463 * 23 10 9 40 39 H 1.09007 * 109.58735 * 173.39299 * 23 10 9 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 1.8287 1.0559 0.0000 4 6 1.9728 -1.3051 0.0006 5 6 0.9785 -2.4680 0.0005 6 6 1.7436 -3.7930 0.0004 7 6 0.7545 -4.9540 0.1260 8 6 1.5210 -6.2782 0.1590 9 6 2.2994 -6.4457 -1.1497 10 7 3.1471 -5.2626 -1.3505 11 6 4.4706 -5.3951 -1.5679 12 8 5.1456 -4.4166 -1.8236 13 7 5.0459 -6.6121 -1.5020 14 6 6.4280 -6.7353 -1.6107 15 6 7.2342 -5.7759 -1.1041 16 6 8.6310 -5.8531 -1.1841 17 6 9.2662 -6.8823 -1.7767 18 6 8.4951 -7.9913 -2.3726 19 6 7.0180 -7.9193 -2.2899 20 7 6.3436 -8.9208 -2.8293 21 7 9.0035 -9.0556 -2.9816 22 6 2.5246 -3.9324 -1.3101 23 1 2.5994 -1.3624 0.8906 24 1 2.5995 -1.3631 -0.8894 25 1 0.3521 -2.4105 -0.8897 26 1 0.3516 -2.4101 0.8903 27 1 2.4368 -3.8130 0.8414 28 1 0.1801 -4.8438 1.0459 29 1 0.0770 -4.9480 -0.7279 30 1 2.2166 -6.2751 0.9982 31 1 0.8175 -7.1030 0.2726 32 1 2.9240 -7.3372 -1.0918 33 1 1.6007 -6.5399 -1.9809 34 1 4.4967 -7.4021 -1.3789 35 1 6.7862 -4.9216 -0.6185 36 1 9.2206 -5.0557 -0.7566 37 1 10.3453 -6.8966 -1.8158 38 1 1.8442 -3.8216 -2.1545 39 1 3.2977 -3.1655 -1.3581 RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300013458629.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:23:11 Heat of formation + Delta-G solvation = 9.310460 kcal Electronic energy + Delta-G solvation = -26011.735184 eV Core-core repulsion = 22071.321502 eV Total energy + Delta-G solvation = -3940.413682 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 301.144 amu Computer time = 4.25 seconds Orbital eigenvalues (eV) -42.16287 -40.23168 -39.65047 -38.75115 -36.42814 -35.64773 -35.09373 -34.79491 -33.31173 -32.80939 -30.53282 -29.53646 -26.97053 -26.16314 -25.70471 -23.19740 -22.63188 -22.10725 -21.08302 -20.45358 -19.91301 -19.53560 -18.09303 -17.23102 -16.82770 -16.70476 -16.54440 -16.22474 -15.93464 -15.86047 -15.58054 -15.43530 -14.95158 -14.92718 -14.40093 -14.33506 -14.14063 -14.04704 -13.83817 -13.33472 -13.14356 -13.00580 -12.58691 -12.48981 -12.18973 -11.93491 -11.86753 -11.71726 -11.58183 -11.33640 -11.25087 -11.07883 -10.35534 -10.27608 -9.78426 -9.52963 -9.22941 -8.94195 -2.82570 -1.33716 0.49372 0.91810 1.20823 1.79809 2.38478 2.45856 2.75389 3.04720 3.32710 3.53518 3.64995 3.79012 3.87296 4.02563 4.04168 4.12842 4.15165 4.34529 4.40591 4.44394 4.52147 4.56980 4.66219 4.74555 4.77405 4.83068 4.85323 4.94783 4.98026 5.04690 5.10386 5.19348 5.21741 5.27903 5.33708 5.37402 5.41517 5.42340 5.55430 5.64754 5.79170 6.55639 7.17612 8.01884 8.33099 Molecular weight = 301.14amu Principal moments of inertia in cm(-1) A = 0.021102 B = 0.003566 C = 0.003144 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1326.596366 B = 7849.677225 C = 8902.553252 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.731 6.731 2 C 0.461 3.539 3 O -0.754 6.754 4 C -0.164 4.164 5 C -0.076 4.076 6 C -0.088 4.088 7 C -0.114 4.114 8 C -0.124 4.124 9 C 0.101 3.899 10 N -0.612 5.612 11 C 0.705 3.295 12 O -0.593 6.593 13 N -0.659 5.659 14 C 0.206 3.794 15 C -0.117 4.117 16 C 0.003 3.997 17 C -0.103 4.103 18 C 0.194 3.806 19 C 0.156 3.844 20 N -0.445 5.445 21 N -0.318 5.318 22 C 0.135 3.865 23 H 0.072 0.928 24 H 0.073 0.927 25 H 0.050 0.950 26 H 0.053 0.947 27 H 0.074 0.926 28 H 0.071 0.929 29 H 0.068 0.932 30 H 0.070 0.930 31 H 0.104 0.896 32 H 0.095 0.905 33 H 0.086 0.914 34 H 0.419 0.581 35 H 0.153 0.847 36 H 0.200 0.800 37 H 0.204 0.796 38 H 0.072 0.928 39 H 0.076 0.924 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 14.961 -23.732 0.987 28.072 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 -0.650 6.650 2 C 0.301 3.699 3 O -0.674 6.674 4 C -0.204 4.204 5 C -0.114 4.114 6 C -0.107 4.107 7 C -0.152 4.152 8 C -0.162 4.162 9 C -0.021 4.021 10 N -0.347 5.347 11 C 0.407 3.593 12 O -0.471 6.471 13 N -0.309 5.309 14 C 0.102 3.898 15 C -0.144 4.144 16 C -0.020 4.020 17 C -0.128 4.128 18 C -0.035 4.035 19 C -0.078 4.078 20 N -0.202 5.202 21 N -0.076 5.076 22 C 0.012 3.988 23 H 0.091 0.909 24 H 0.091 0.909 25 H 0.068 0.932 26 H 0.072 0.928 27 H 0.092 0.908 28 H 0.090 0.910 29 H 0.087 0.913 30 H 0.089 0.911 31 H 0.123 0.877 32 H 0.113 0.887 33 H 0.105 0.895 34 H 0.260 0.740 35 H 0.170 0.830 36 H 0.217 0.783 37 H 0.221 0.779 38 H 0.090 0.910 39 H 0.094 0.906 Dipole moment (debyes) X Y Z Total from point charges 14.892 -25.129 -0.553 29.216 hybrid contribution -0.472 0.534 0.123 0.724 sum 14.419 -24.595 -0.430 28.513 Atomic orbital electron populations 1.90540 1.19888 1.91753 1.62779 1.19554 0.86446 0.89018 0.74876 1.90565 1.74650 1.38165 1.64000 1.22225 0.99608 0.96378 1.02157 1.21108 0.96610 0.91969 1.01702 1.21468 0.97446 0.94408 0.97391 1.21580 0.97286 0.93248 1.03070 1.21885 0.99691 0.97919 0.96696 1.22035 0.94329 0.86123 0.99570 1.47345 1.04923 1.08880 1.73575 1.15811 0.82505 0.82820 0.78152 1.90964 1.62679 1.37900 1.55605 1.42495 1.05122 1.09314 1.73944 1.17613 0.82650 0.93843 0.95725 1.21032 0.94648 0.99045 0.99675 1.21346 0.92766 0.96806 0.91124 1.22331 0.98896 0.86703 1.04874 1.27418 0.91491 0.94262 0.90281 1.24936 0.87585 0.96353 0.98915 1.87842 1.17488 1.08169 1.06747 1.87984 0.88836 1.17192 1.13544 1.21597 0.96844 0.82589 0.97801 0.90945 0.90894 0.93152 0.92846 0.90778 0.91026 0.91282 0.91105 0.87749 0.88738 0.89531 0.73990 0.82990 0.78348 0.77925 0.91021 0.90560 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 69. 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 -0.73 -53.06 16.88 19.07 0.32 -52.74 16 2 C 0.46 31.22 8.05 71.24 0.57 31.79 16 3 O -0.75 -57.06 18.00 19.05 0.34 -56.72 16 4 C -0.16 -8.10 5.54 29.85 0.17 -7.94 16 5 C -0.08 -2.99 3.97 30.59 0.12 -2.87 16 6 C -0.09 -2.42 2.34 -10.72 -0.03 -2.44 16 7 C -0.11 -2.30 5.17 30.62 0.16 -2.14 16 8 C -0.12 -1.64 6.08 30.67 0.19 -1.45 16 9 C 0.10 1.39 6.43 86.36 0.56 1.95 16 10 N -0.61 -13.23 2.97 -836.91 -2.49 -15.72 16 11 C 0.70 16.79 7.98 179.06 1.43 18.22 16 12 O -0.59 -18.12 13.52 -3.99 -0.05 -18.18 16 13 N -0.66 -12.12 5.25 -312.14 -1.64 -13.76 16 14 C 0.21 3.69 6.47 40.07 0.26 3.95 16 15 C -0.12 -1.60 8.50 22.02 0.19 -1.41 16 16 C 0.00 0.02 9.83 21.91 0.22 0.23 16 17 C -0.10 -0.70 10.27 23.94 0.25 -0.45 16 18 C 0.19 3.33 7.36 44.12 0.32 3.66 16 19 C 0.16 3.25 7.34 44.51 0.33 3.57 16 20 N -0.45 -11.72 19.00 -42.74 -0.81 -12.53 16 21 N -0.32 -7.13 19.05 -43.27 -0.82 -7.95 16 22 C 0.13 3.69 5.31 86.37 0.46 4.15 16 23 H 0.07 3.33 8.14 -2.39 -0.02 3.31 16 24 H 0.07 3.40 6.70 -2.39 -0.02 3.38 16 25 H 0.05 2.10 8.10 -2.39 -0.02 2.08 16 26 H 0.05 2.23 8.10 -2.39 -0.02 2.21 16 27 H 0.07 2.03 8.14 -2.38 -0.02 2.01 16 28 H 0.07 1.44 8.14 -2.38 -0.02 1.42 16 29 H 0.07 1.37 8.14 -2.39 -0.02 1.35 16 30 H 0.07 0.95 8.14 -2.39 -0.02 0.93 16 31 H 0.10 0.89 8.14 -2.38 -0.02 0.87 16 32 H 0.09 0.88 5.57 -2.38 -0.01 0.86 16 33 H 0.09 1.08 8.14 -2.39 -0.02 1.06 16 34 H 0.42 6.10 6.28 -92.70 -0.58 5.52 16 35 H 0.15 2.51 6.32 -2.91 -0.02 2.49 16 36 H 0.20 -0.48 8.06 -2.91 -0.02 -0.50 16 37 H 0.20 -0.07 8.06 -2.91 -0.02 -0.10 16 38 H 0.07 1.96 8.14 -2.38 -0.02 1.94 16 39 H 0.08 2.51 5.76 -2.38 -0.01 2.50 16 Total: -1.00 -96.58 323.39 -0.85 -97.44 By element: Atomic # 1 Polarization: 32.22 SS G_CDS: -0.88 Total: 31.34 kcal Atomic # 6 Polarization: 43.63 SS G_CDS: 5.18 Total: 48.82 kcal Atomic # 7 Polarization: -44.20 SS G_CDS: -5.76 Total: -49.96 kcal Atomic # 8 Polarization: -128.24 SS G_CDS: 0.61 Total: -127.63 kcal Total: -96.58 -0.85 -97.44 kcal The number of atoms in the molecule is 39 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. REAL300013458629.mol2 40 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 106.746 kcal (2) G-P(sol) polarization free energy of solvation -96.582 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 10.164 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.854 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -97.435 kcal (6) G-S(sol) free energy of system = (1) + (5) 9.310 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.25 seconds