Wall clock time and date at job start Thu Jan 16 2020 22:43:06 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= 0 * 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 1.21927 * 1 3 3 O 1.21924 * 119.99848 * 2 1 4 4 C 1.50697 * 120.00049 * 180.02562 * 2 1 3 5 5 N 1.46899 * 109.47306 * 19.20374 * 4 2 1 6 6 H 1.00895 * 109.47409 * 306.23154 * 5 4 2 7 7 H 1.00900 * 109.47600 * 186.23014 * 5 4 2 8 8 C 1.46900 * 109.46768 * 66.23158 * 5 4 2 9 9 C 1.50706 * 109.46960 * 178.66395 * 8 5 4 10 10 C 1.37951 * 120.06083 * 100.41956 * 9 8 5 11 11 C 1.38393 * 120.11946 * 179.72233 * 10 9 8 12 12 C 1.38351 * 120.24313 * 0.55117 * 11 10 9 13 13 C 1.37995 * 120.12379 * 359.72293 * 12 11 10 14 14 C 1.39372 * 119.87371 * 0.02562 * 13 12 11 15 Xx 1.57002 * 120.11938 * 180.02562 * 14 13 12 16 15 O 1.41995 * 120.00041 * 188.26341 * 15 14 13 17 16 O 1.41999 * 119.99820 * 8.26203 * 15 14 13 18 17 C 1.50698 * 109.47112 * 259.20731 * 4 2 1 19 18 C 1.36094 * 119.50640 * 260.00018 * 18 4 2 20 19 C 1.40544 * 119.65786 * 179.97438 * 19 18 4 21 20 C 1.40499 * 121.29529 * 180.02562 * 20 19 18 22 21 C 1.36129 * 119.65425 * 179.97438 * 21 20 19 23 22 C 1.39326 * 120.98940 * 359.97438 * 22 21 20 24 23 C 1.36125 * 120.98916 * 0.02673 * 23 22 21 25 24 C 1.40499 * 119.65259 * 359.95421 * 24 23 22 26 25 C 1.40555 * 121.28497 * 180.02562 * 25 24 23 27 26 C 1.36083 * 119.65240 * 179.72162 * 26 25 24 28 27 H 1.08995 * 109.47637 * 139.20536 * 4 2 1 29 28 H 1.09000 * 109.47366 * 58.66870 * 8 5 4 30 29 H 1.09000 * 109.47350 * 298.66145 * 8 5 4 31 30 H 1.07997 * 119.94413 * 359.97438 * 10 9 8 32 31 H 1.07999 * 119.87886 * 180.27624 * 11 10 9 33 32 H 1.08003 * 119.93526 * 179.75186 * 12 11 10 34 33 H 1.07998 * 120.06310 * 179.97438 * 13 12 11 35 34 H 0.96705 * 114.00257 * 174.96636 * 16 15 14 36 35 H 0.96708 * 113.99783 * 179.97438 * 17 15 14 37 36 H 1.08009 * 120.16749 * 0.02562 * 19 18 4 38 37 H 1.08000 * 120.17001 * 359.95453 * 21 20 19 39 38 H 1.08000 * 119.50428 * 179.97438 * 22 21 20 40 39 H 1.08002 * 119.50600 * 180.02562 * 23 22 21 41 40 H 1.08001 * 120.17193 * 179.97438 * 24 23 22 42 41 H 1.08003 * 120.17189 * 0.02562 * 26 25 24 43 42 H 1.08004 * 119.50714 * 180.26786 * 27 26 25 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 7 1.0850 -2.3829 -0.4566 6 1 0.2448 -2.3857 0.1020 7 1 1.5558 -3.2701 -0.3602 8 6 0.7348 -2.1652 -1.8666 9 6 -0.1494 -3.2884 -2.3438 10 6 -1.5141 -3.1052 -2.4287 11 6 -2.3266 -4.1340 -2.8722 12 6 -1.7772 -5.3546 -3.2218 13 6 -0.4140 -5.5507 -3.1354 14 6 0.4096 -4.5164 -2.6944 15 8 2.7781 -3.7458 -1.9825 16 8 2.5481 -5.9163 -3.1160 17 6 2.4543 -1.6077 1.3949 18 6 3.7467 -1.3436 1.7301 19 6 4.1990 -1.6241 3.0308 20 6 5.5257 -1.3647 3.4140 21 6 5.9280 -1.6489 4.6830 22 6 5.0432 -2.1939 5.6110 23 6 3.7507 -2.4585 5.2755 24 6 3.2988 -2.1781 3.9751 25 6 1.9715 -2.4371 3.5920 26 6 1.5676 -2.1473 2.3252 27 1 2.8282 -1.2305 -0.6719 28 1 1.6442 -2.1387 -2.4669 29 1 0.2051 -1.2179 -1.9673 30 1 -1.9488 -2.1560 -2.1524 31 1 -3.3940 -3.9849 -2.9413 32 1 -2.4164 -6.1553 -3.5635 33 1 0.0138 -6.5041 -3.4083 34 1 3.7072 -4.0006 -1.8986 35 1 3.5082 -5.9596 -3.0086 36 1 4.4209 -0.9199 1.0004 37 1 6.2226 -0.9424 2.7052 38 1 6.9485 -1.4490 4.9748 39 1 5.3879 -2.4097 6.6115 40 1 3.0762 -2.8814 6.0053 41 1 1.2744 -2.8593 4.3008 42 1 0.5460 -2.3432 2.0346 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018001632.mol2 43 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 22:43:06 Heat of formation + Delta-G solvation = 118.235777 kcal Electronic energy + Delta-G solvation = -29105.124082 eV Core-core repulsion = 24946.114635 eV Total energy + Delta-G solvation = -4159.009446 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 324.142 amu Computer time = 1.21 seconds Orbital eigenvalues (eV) -42.73225 -41.31033 -40.60952 -38.85634 -37.52812 -35.31559 -34.22146 -33.67363 -33.22760 -32.62904 -32.27571 -31.71203 -30.58610 -28.34617 -27.17001 -24.56961 -24.11194 -23.68330 -23.05666 -22.79984 -21.34268 -19.68033 -19.11631 -18.39596 -18.19425 -17.51486 -17.29237 -16.96597 -16.73561 -16.20145 -16.11526 -15.90349 -15.76485 -15.69935 -15.50812 -15.12294 -14.95667 -14.67222 -14.55214 -14.45568 -14.34407 -14.18858 -13.79904 -13.76294 -13.33451 -12.84019 -12.78828 -12.47893 -12.12909 -11.87455 -11.37394 -11.27061 -11.10854 -10.83973 -10.80540 -10.72659 -10.56315 -10.30011 -10.20500 -9.58195 -8.95055 -6.63507 -3.10630 -0.86885 -0.57754 -0.49948 -0.18693 0.90021 1.06318 1.81440 1.94510 2.26490 2.45471 2.66376 2.84848 2.98541 3.11448 3.17758 3.23873 3.47681 3.53656 3.61857 3.64472 3.75442 3.78271 3.86604 3.92782 3.94745 4.12933 4.16387 4.22835 4.27915 4.32667 4.39247 4.43724 4.45603 4.59104 4.71467 4.84565 4.85671 4.91331 4.99519 5.10367 5.14023 5.14527 5.24703 5.50478 5.50860 5.72083 5.94627 6.33907 6.52573 7.60907 7.83287 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.685 6.685 2 C 0.491 3.509 3 O -0.702 6.702 4 C 0.040 3.960 5 N -0.456 5.456 6 H 0.428 0.572 7 H 0.431 0.569 8 C 0.053 3.947 9 C -0.122 4.122 10 C -0.037 4.037 11 C -0.081 4.081 12 C -0.026 4.026 13 C -0.114 4.114 14 C 0.330 3.670 15 O -0.737 6.737 16 O -0.721 6.721 17 C -0.109 4.109 18 C -0.084 4.084 19 C -0.070 4.070 20 C -0.121 4.121 21 C -0.118 4.118 22 C -0.118 4.118 23 C -0.114 4.114 24 C -0.068 4.068 25 C -0.092 4.092 26 C -0.130 4.130 27 H 0.139 0.861 28 H 0.141 0.859 29 H 0.144 0.856 30 H 0.202 0.798 31 H 0.207 0.793 32 H 0.213 0.787 33 H 0.179 0.821 34 H 0.342 0.658 35 H 0.337 0.663 36 H 0.132 0.868 37 H 0.137 0.863 38 H 0.144 0.856 39 H 0.148 0.852 40 H 0.153 0.847 41 H 0.162 0.838 42 H 0.149 0.851 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.882 -14.310 -2.194 17.528 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 -0.602 6.602 2 C 0.326 3.674 3 O -0.616 6.616 4 C -0.068 4.068 5 N 0.045 4.955 6 H 0.263 0.737 7 H 0.270 0.730 8 C -0.069 4.069 9 C -0.123 4.123 10 C -0.054 4.054 11 C -0.098 4.098 12 C -0.043 4.043 13 C -0.131 4.131 14 C 0.323 3.677 15 O -0.569 6.569 16 O -0.552 6.552 17 C -0.109 4.109 18 C -0.102 4.102 19 C -0.070 4.070 20 C -0.139 4.139 21 C -0.136 4.136 22 C -0.136 4.136 23 C -0.131 4.131 24 C -0.068 4.068 25 C -0.110 4.110 26 C -0.148 4.148 27 H 0.157 0.843 28 H 0.159 0.841 29 H 0.162 0.838 30 H 0.219 0.781 31 H 0.224 0.776 32 H 0.230 0.770 33 H 0.196 0.804 34 H 0.179 0.821 35 H 0.173 0.827 36 H 0.150 0.850 37 H 0.155 0.845 38 H 0.162 0.838 39 H 0.166 0.834 40 H 0.171 0.829 41 H 0.180 0.820 42 H 0.167 0.833 Dipole moment (debyes) X Y Z Total from point charges -11.441 -13.454 -2.533 17.841 hybrid contribution 3.168 -0.389 0.174 3.196 sum -8.273 -13.842 -2.360 16.298 Atomic orbital electron populations 1.90732 1.16877 1.89819 1.62751 1.18335 0.86348 0.86241 0.76522 1.90846 1.74331 1.34746 1.61636 1.22967 0.96918 0.90308 0.96577 1.43853 1.18725 1.17802 1.15146 0.73672 0.72973 1.22319 1.04058 0.99819 0.80711 1.20323 0.93539 0.90734 1.07675 1.22118 0.84890 1.03319 0.95117 1.22425 1.04404 0.90582 0.92356 1.22178 0.87062 1.00387 0.94680 1.22268 0.90503 1.01123 0.99246 1.29029 0.35809 0.94869 1.08017 1.93044 1.27754 1.46612 1.89536 1.93400 1.24486 1.50354 1.86962 1.19027 0.94825 1.03406 0.93666 1.21007 0.95538 0.97530 0.96159 1.18277 0.94989 1.00101 0.93670 1.21314 0.94626 1.00071 0.97889 1.21252 1.01218 0.97956 0.93178 1.21298 0.93662 0.97830 1.00787 1.21397 0.97059 0.99750 0.94931 1.18496 0.94461 0.99186 0.94615 1.21337 0.94677 0.98462 0.96517 1.20836 0.99557 1.00347 0.94034 0.84319 0.84087 0.83834 0.78144 0.77625 0.77048 0.80400 0.82067 0.82728 0.85019 0.84492 0.83778 0.83402 0.82942 0.82020 0.83323 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.69 -14.42 15.81 19.03 0.30 -14.12 16 2 C 0.49 9.96 6.46 71.24 0.46 10.42 16 3 O -0.70 -23.95 18.00 19.04 0.34 -23.60 16 4 C 0.04 0.17 2.49 43.42 0.11 0.28 16 5 N -0.46 3.73 1.03 -503.38 -0.52 3.21 16 6 H 0.43 -5.33 6.48 -89.70 -0.58 -5.91 16 7 H 0.43 -4.57 6.43 -89.69 -0.58 -5.14 16 8 C 0.05 -0.45 4.29 85.56 0.37 -0.09 16 9 C -0.12 1.80 5.38 -19.65 -0.11 1.70 16 10 C -0.04 0.79 9.66 22.24 0.21 1.00 16 11 C -0.08 2.06 10.04 22.33 0.22 2.29 16 12 C -0.03 0.63 10.03 22.24 0.22 0.85 16 13 C -0.11 1.80 9.76 22.49 0.22 2.02 16 14 C 0.33 -3.36 9.71 22.82 0.22 -3.13 16 15 O -0.74 -0.99 12.09 -127.47 -1.54 -2.53 16 16 O -0.72 -7.08 17.28 -127.47 -2.20 -9.28 16 17 C -0.11 -0.57 4.78 -20.09 -0.10 -0.67 16 18 C -0.08 -0.67 9.36 22.33 0.21 -0.46 16 19 C -0.07 -0.54 5.74 -21.30 -0.12 -0.67 16 20 C -0.12 -0.67 9.77 22.33 0.22 -0.45 16 21 C -0.12 -0.31 9.95 22.04 0.22 -0.09 16 22 C -0.12 -0.14 9.95 22.04 0.22 0.08 16 23 C -0.11 -0.19 9.77 22.33 0.22 0.02 16 24 C -0.07 -0.35 5.74 -21.30 -0.12 -0.47 16 25 C -0.09 -0.10 9.77 22.33 0.22 0.12 16 26 C -0.13 -0.12 9.20 22.04 0.20 0.08 16 27 H 0.14 0.61 7.86 -2.39 -0.02 0.59 16 28 H 0.14 -0.62 6.12 -2.39 -0.01 -0.64 16 29 H 0.14 -0.84 6.35 -2.39 -0.02 -0.86 16 30 H 0.20 -4.73 8.03 -2.91 -0.02 -4.75 16 31 H 0.21 -6.47 8.06 -2.91 -0.02 -6.49 16 32 H 0.21 -6.43 8.06 -2.91 -0.02 -6.45 16 33 H 0.18 -2.40 7.80 -2.91 -0.02 -2.43 16 34 H 0.34 0.62 8.91 -74.05 -0.66 -0.04 16 35 H 0.34 2.51 8.91 -74.05 -0.66 1.85 16 36 H 0.13 0.95 8.00 -2.91 -0.02 0.93 16 37 H 0.14 0.36 8.06 -2.91 -0.02 0.34 16 38 H 0.14 -0.28 8.06 -2.91 -0.02 -0.30 16 39 H 0.15 -0.58 8.06 -2.91 -0.02 -0.60 16 40 H 0.15 -0.59 8.06 -2.91 -0.02 -0.61 16 41 H 0.16 -0.86 8.06 -2.91 -0.02 -0.89 16 42 H 0.15 -0.93 6.72 -2.91 -0.02 -0.95 16 Total: 0.00 -62.56 354.07 -3.30 -65.86 By element: Atomic # 1 Polarization: -29.57 SS G_CDS: -2.78 Total: -32.35 kcal Atomic # 6 Polarization: 9.72 SS G_CDS: 3.10 Total: 12.82 kcal Atomic # 7 Polarization: 3.73 SS G_CDS: -0.52 Total: 3.21 kcal Atomic # 8 Polarization: -46.44 SS G_CDS: -3.10 Total: -49.54 kcal Total: -62.56 -3.30 -65.86 kcal The number of atoms in the molecule is 42 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. REAL300018001632.mol2 43 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 184.096 kcal (2) G-P(sol) polarization free energy of solvation -62.560 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 121.536 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.300 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -65.860 kcal (6) G-S(sol) free energy of system = (1) + (5) 118.236 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.21 seconds