Wall clock time and date at job start Mon Jan 13 2020 18:29:38 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 1.52994 * 1 3 3 C 1.52999 * 109.47202 * 2 1 4 4 C 1.53001 * 109.47350 * 120.00515 * 2 1 3 5 5 C 1.53003 * 109.47031 * 174.99915 * 4 2 1 6 6 N 1.46501 * 109.47111 * 294.99388 * 5 4 2 7 7 C 1.34768 * 119.99737 * 155.00062 * 6 5 4 8 8 O 1.21282 * 120.00461 * 0.02562 * 7 6 5 9 9 C 1.50701 * 120.00077 * 180.02562 * 7 6 5 10 10 C 1.53000 * 109.47422 * 180.02562 * 9 7 6 11 11 C 1.50701 * 109.47422 * 179.97438 * 10 9 7 12 12 C 1.38058 * 120.14382 * 264.98352 * 11 10 9 13 13 C 1.38396 * 120.05545 * 180.02562 * 12 11 10 14 14 C 1.38369 * 120.38123 * 0.02562 * 13 12 11 15 15 C 1.38042 * 120.04711 * 359.93016 * 14 13 12 16 16 C 1.39091 * 120.14181 * 84.99848 * 11 10 9 17 Xx 1.57031 * 132.97409 * 359.96533 * 16 11 10 18 17 O 1.42001 * 126.47573 * 359.97438 * 17 16 11 19 18 O 1.42102 * 107.03987 * 180.02562 * 17 16 11 20 19 C 1.42659 * 108.78940 * 359.97438 * 19 17 16 21 20 C 1.50704 * 109.46940 * 174.99809 * 5 4 2 22 21 N 1.32101 * 126.53826 * 74.68161 * 21 5 4 23 22 N 1.28934 * 107.64352 * 179.87131 * 22 21 5 24 23 N 1.28783 * 108.89506 * 0.40384 * 23 22 21 25 24 N 1.28943 * 108.88934 * 359.74690 * 24 23 22 26 25 H 1.09004 * 109.46979 * 299.99646 * 1 2 3 27 26 H 1.09003 * 109.47434 * 60.00057 * 1 2 3 28 27 H 1.09000 * 109.47281 * 180.02562 * 1 2 3 29 28 H 1.09006 * 109.47222 * 239.99875 * 2 1 3 30 29 H 1.08995 * 109.46726 * 300.00033 * 3 2 1 31 30 H 1.08995 * 109.47123 * 60.00325 * 3 2 1 32 31 H 1.09002 * 109.46989 * 180.02562 * 3 2 1 33 32 H 1.08995 * 109.47172 * 54.99515 * 4 2 1 34 33 H 1.09004 * 109.46736 * 294.99803 * 4 2 1 35 34 H 1.08994 * 109.47313 * 54.99768 * 5 4 2 36 35 H 0.96997 * 119.99760 * 335.00211 * 6 5 4 37 36 H 1.08998 * 109.47041 * 60.00364 * 9 7 6 38 37 H 1.09001 * 109.47411 * 300.00422 * 9 7 6 39 38 H 1.08998 * 109.46749 * 60.00144 * 10 9 7 40 39 H 1.09001 * 109.47138 * 300.00548 * 10 9 7 41 40 H 1.08002 * 119.97463 * 0.03878 * 12 11 10 42 41 H 1.08004 * 119.81170 * 179.97438 * 13 12 11 43 42 H 1.08005 * 119.96472 * 179.97438 * 14 13 12 44 43 H 0.96704 * 113.99732 * 180.02562 * 18 17 16 45 44 H 1.09002 * 109.50329 * 119.98732 * 20 19 17 46 45 H 1.09000 * 109.50480 * 240.06194 * 20 19 17 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 1.5299 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 2.0400 -0.7214 1.2492 5 6 3.5648 -0.8311 1.1878 6 7 3.9479 -1.6873 0.0624 7 6 5.1611 -1.5479 -0.5078 8 8 5.9359 -0.7141 -0.0890 9 6 5.5550 -2.4282 -1.6658 10 6 6.9702 -2.0679 -2.1221 11 6 7.3643 -2.9486 -3.2797 12 6 8.0865 -4.1041 -3.0574 13 6 8.4480 -4.9112 -4.1219 14 6 8.0902 -4.5677 -5.4136 15 6 7.3673 -3.4152 -5.6473 16 6 7.0024 -2.6007 -4.5769 17 8 5.6355 -0.3096 -4.4500 18 8 6.1513 -1.5808 -6.5839 19 6 6.8404 -2.7867 -6.9094 20 6 4.0774 -1.4304 2.4721 21 7 3.9985 -2.6982 2.8349 22 7 4.5521 -2.8081 3.9941 23 7 4.9663 -1.6481 4.3701 24 7 4.6860 -0.7870 3.4522 25 1 -0.3633 0.5138 0.8901 26 1 -0.3634 0.5138 -0.8900 27 1 -0.3634 -1.0276 0.0005 28 1 1.8933 -0.5139 -0.8900 29 1 1.6766 1.9562 -0.8900 30 1 1.6767 1.9563 0.8900 31 1 3.1300 1.4424 -0.0005 32 1 1.6054 -1.7198 1.2951 33 1 1.7516 -0.1584 2.1369 34 1 3.9954 0.1610 1.0526 35 1 3.3284 -2.3544 -0.2723 36 1 4.8578 -2.2778 -2.4901 37 1 5.5290 -3.4723 -1.3539 38 1 7.6671 -2.2186 -1.2977 39 1 6.9966 -1.0238 -2.4339 40 1 8.3694 -4.3784 -2.0518 41 1 9.0133 -5.8140 -3.9434 42 1 8.3762 -5.2024 -6.2394 43 1 5.1790 0.3395 -5.0026 44 1 6.1541 -3.4768 -7.4004 45 1 7.6710 -2.5621 -7.5784 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 REAL300019721267.mol2 46 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 18:29:38 Heat of formation + Delta-G solvation = 97.641873 kcal Electronic energy + Delta-G solvation = -30366.837645 eV Core-core repulsion = 26040.097413 eV Total energy + Delta-G solvation = -4326.740232 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 331.178 amu Computer time = 2.90 seconds Orbital eigenvalues (eV) -43.38813 -41.33553 -40.74634 -38.31163 -36.51455 -35.30601 -35.05693 -33.06047 -32.88770 -32.56035 -31.90894 -31.04996 -29.54320 -28.08132 -26.73511 -26.25770 -24.84807 -23.02357 -22.81984 -22.17588 -21.55777 -21.31095 -20.83694 -18.43320 -17.43542 -17.23422 -17.10480 -16.85791 -16.36638 -16.03262 -15.98491 -15.88207 -15.77073 -15.52889 -15.14200 -14.88925 -14.65330 -14.56438 -14.23159 -14.19690 -14.00695 -13.62883 -13.52865 -13.35281 -13.11030 -13.05763 -12.69826 -12.51226 -12.40429 -12.26100 -11.84289 -11.64200 -11.60933 -11.49086 -11.35810 -11.06785 -10.84696 -10.70382 -10.67321 -10.57018 -10.23714 -10.02723 -9.91876 -9.90532 -6.84985 -2.91146 -0.56918 -0.35751 1.57161 1.91190 2.06182 2.14140 2.36986 2.75727 2.96814 3.29943 3.44699 3.50405 3.63137 3.78052 3.84378 3.90358 3.91115 3.99647 4.09995 4.16459 4.23726 4.39314 4.40556 4.43874 4.50514 4.54497 4.65587 4.68511 4.72297 4.79962 4.80319 4.90070 4.94253 4.96010 4.98634 5.01891 5.03847 5.15253 5.23827 5.27650 5.37024 5.44962 5.53566 5.56074 5.63742 5.89296 6.29032 6.33660 6.51664 7.23234 9.01971 Molecular weight = 331.18amu Principal moments of inertia in cm(-1) A = 0.011965 B = 0.003424 C = 0.002851 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2339.631021 B = 8175.562558 C = 9818.055528 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.140 4.140 2 C -0.087 4.087 3 C -0.150 4.150 4 C -0.100 4.100 5 C 0.264 3.736 6 N -0.698 5.698 7 C 0.508 3.492 8 O -0.588 6.588 9 C -0.120 4.120 10 C -0.066 4.066 11 C -0.082 4.082 12 C -0.068 4.068 13 C -0.062 4.062 14 C -0.068 4.068 15 C -0.074 4.074 16 C 0.264 3.736 17 O -0.664 6.664 18 O -0.541 6.541 19 C 0.077 3.923 20 C 0.060 3.940 21 N -0.384 5.384 22 N -0.219 5.219 23 N -0.223 5.223 24 N -0.411 5.411 25 H 0.053 0.947 26 H 0.069 0.931 27 H 0.063 0.937 28 H 0.076 0.924 29 H 0.070 0.930 30 H 0.056 0.944 31 H 0.031 0.969 32 H 0.077 0.923 33 H 0.061 0.939 34 H 0.076 0.924 35 H 0.414 0.586 36 H 0.104 0.896 37 H 0.130 0.870 38 H 0.097 0.903 39 H 0.062 0.938 40 H 0.194 0.806 41 H 0.210 0.790 42 H 0.215 0.785 43 H 0.341 0.659 44 H 0.086 0.914 45 H 0.086 0.914 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.018 -12.245 -24.056 27.291 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 -0.197 4.197 2 C -0.105 4.105 3 C -0.207 4.207 4 C -0.139 4.139 5 C 0.155 3.845 6 N -0.350 5.350 7 C 0.296 3.704 8 O -0.468 6.468 9 C -0.160 4.160 10 C -0.103 4.103 11 C -0.082 4.082 12 C -0.085 4.085 13 C -0.079 4.079 14 C -0.085 4.085 15 C -0.074 4.074 16 C 0.255 3.745 17 O -0.496 6.496 18 O -0.487 6.487 19 C -0.004 4.004 20 C -0.225 4.225 21 N -0.248 5.248 22 N -0.211 5.211 23 N -0.215 5.215 24 N -0.275 5.275 25 H 0.072 0.928 26 H 0.088 0.912 27 H 0.082 0.918 28 H 0.095 0.905 29 H 0.089 0.911 30 H 0.075 0.925 31 H 0.050 0.950 32 H 0.095 0.905 33 H 0.080 0.920 34 H 0.094 0.906 35 H 0.251 0.749 36 H 0.122 0.878 37 H 0.148 0.852 38 H 0.116 0.884 39 H 0.080 0.920 40 H 0.211 0.789 41 H 0.227 0.773 42 H 0.231 0.769 43 H 0.176 0.824 44 H 0.104 0.896 45 H 0.103 0.897 Dipole moment (debyes) X Y Z Total from point charges 5.162 -12.386 -22.347 26.066 hybrid contribution -1.233 1.959 -0.675 2.411 sum 3.929 -10.427 -23.022 25.577 Atomic orbital electron populations 1.21784 0.93007 1.02532 1.02362 1.21075 0.97188 0.95731 0.96549 1.21893 0.99904 0.96540 1.02369 1.21792 0.90728 1.01955 0.99472 1.18663 0.95493 0.92060 0.78307 1.45755 1.17207 1.39333 1.32666 1.21260 0.81111 0.83857 0.84215 1.90704 1.51951 1.38327 1.65772 1.21605 0.97597 1.01043 0.95729 1.20295 0.96668 0.98344 0.95029 1.20748 0.99300 0.97339 0.90844 1.21852 0.94707 0.87885 1.04083 1.22208 0.95510 1.00463 0.89680 1.21734 0.94191 0.91611 1.00973 1.23056 0.98759 0.93590 0.92035 1.30248 0.92778 0.57777 0.93705 1.93469 1.79611 1.46104 1.30389 1.95039 1.76631 1.38000 1.39052 1.20927 0.97650 0.90662 0.91183 1.26360 1.05673 0.90133 1.00289 1.74459 1.22462 1.19377 1.08537 1.77840 1.15810 1.19792 1.07665 1.77898 1.23476 0.96110 1.24012 1.74591 1.19517 1.31032 1.02389 0.92757 0.91166 0.91767 0.90523 0.91071 0.92495 0.94997 0.90453 0.91994 0.90630 0.74873 0.87788 0.85219 0.88427 0.91974 0.78890 0.77289 0.76883 0.82425 0.89623 0.89666 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 30. 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 -0.14 -3.06 9.19 71.98 0.66 -2.40 16 2 C -0.09 -2.40 2.86 -10.80 -0.03 -2.43 16 3 C -0.15 -4.39 8.95 71.98 0.64 -3.74 16 4 C -0.10 -3.54 4.20 30.60 0.13 -3.41 16 5 C 0.26 11.62 2.38 44.25 0.11 11.72 16 6 N -0.70 -25.87 4.43 -446.10 -1.98 -27.85 16 7 C 0.51 19.72 7.79 87.66 0.68 20.40 16 8 O -0.59 -29.08 15.64 -3.03 -0.05 -29.13 16 9 C -0.12 -3.24 5.68 29.85 0.17 -3.07 16 10 C -0.07 -1.73 4.62 29.85 0.14 -1.59 16 11 C -0.08 -1.43 5.16 -19.70 -0.10 -1.53 16 12 C -0.07 -0.44 9.68 22.26 0.22 -0.22 16 13 C -0.06 0.04 10.04 22.34 0.22 0.26 16 14 C -0.07 -0.11 10.04 22.25 0.22 0.11 16 15 C -0.07 -1.00 6.31 -19.70 -0.12 -1.12 16 16 C 0.26 5.84 9.97 22.75 0.23 6.07 16 17 O -0.66 -27.53 17.75 -128.58 -2.28 -29.82 16 18 O -0.54 -19.16 15.05 -128.58 -1.94 -21.09 16 19 C 0.08 1.52 7.74 71.18 0.55 2.07 16 20 C 0.06 3.38 7.16 138.59 0.99 4.37 16 21 N -0.38 -22.68 12.43 -51.29 -0.64 -23.32 16 22 N -0.22 -14.09 13.47 37.02 0.50 -13.59 16 23 N -0.22 -14.81 13.47 37.02 0.50 -14.31 16 24 N -0.41 -26.42 12.43 -51.29 -0.64 -27.06 16 25 H 0.05 1.20 8.14 -2.39 -0.02 1.18 16 26 H 0.07 1.32 8.14 -2.39 -0.02 1.30 16 27 H 0.06 1.29 8.14 -2.39 -0.02 1.27 16 28 H 0.08 2.04 7.62 -2.38 -0.02 2.02 16 29 H 0.07 1.77 8.14 -2.39 -0.02 1.75 16 30 H 0.06 1.62 8.14 -2.39 -0.02 1.60 16 31 H 0.03 1.10 6.46 -2.39 -0.02 1.08 16 32 H 0.08 2.62 8.14 -2.39 -0.02 2.60 16 33 H 0.06 2.36 8.14 -2.38 -0.02 2.34 16 34 H 0.08 3.69 5.78 -2.39 -0.01 3.67 16 35 H 0.41 12.24 8.60 -92.71 -0.80 11.45 16 36 H 0.10 2.72 8.14 -2.39 -0.02 2.70 16 37 H 0.13 2.59 8.14 -2.39 -0.02 2.57 16 38 H 0.10 2.49 8.01 -2.39 -0.02 2.47 16 39 H 0.06 2.17 7.30 -2.39 -0.02 2.16 16 40 H 0.19 0.45 8.06 -2.91 -0.02 0.43 16 41 H 0.21 -1.97 8.06 -2.91 -0.02 -1.99 16 42 H 0.21 -1.51 8.06 -2.91 -0.02 -1.53 16 43 H 0.34 12.86 9.30 -74.05 -0.69 12.17 16 44 H 0.09 1.32 8.14 -2.39 -0.02 1.31 16 45 H 0.09 1.35 8.14 -2.39 -0.02 1.33 16 Total: -1.00 -105.12 383.26 -3.67 -108.78 By element: Atomic # 1 Polarization: 53.72 SS G_CDS: -1.85 Total: 51.86 kcal Atomic # 6 Polarization: 20.80 SS G_CDS: 4.71 Total: 25.51 kcal Atomic # 7 Polarization: -103.86 SS G_CDS: -2.26 Total: -106.12 kcal Atomic # 8 Polarization: -75.77 SS G_CDS: -4.26 Total: -80.04 kcal Total: -105.12 -3.67 -108.78 kcal The number of atoms in the molecule is 45 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. REAL300019721267.mol2 46 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 206.426 kcal (2) G-P(sol) polarization free energy of solvation -105.116 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 101.310 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.668 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -108.784 kcal (6) G-S(sol) free energy of system = (1) + (5) 97.642 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.90 seconds