Wall clock time and date at job start Mon Jan 13 2020 18:37:03 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 1.53002 * 1 3 3 C 1.52996 * 109.47271 * 2 1 4 4 C 1.53004 * 109.47353 * 179.97438 * 3 2 1 5 5 N 1.46497 * 109.46616 * 64.99474 * 4 3 2 6 6 C 1.34778 * 119.99854 * 204.99879 * 5 4 3 7 7 O 1.21569 * 120.00218 * 0.02562 * 6 5 4 8 8 C 1.47721 * 119.99914 * 180.02562 * 6 5 4 9 9 C 1.39276 * 120.10962 * 359.97438 * 8 6 5 10 10 C 1.39154 * 119.75967 * 180.02562 * 9 8 6 11 Xx 1.56994 * 120.01395 * 180.02562 * 10 9 8 12 11 O 1.42006 * 120.00377 * 359.97438 * 11 10 9 13 12 O 1.42006 * 119.99938 * 179.97438 * 11 10 9 14 13 C 1.39616 * 119.96925 * 359.97438 * 10 9 8 15 14 C 1.37901 * 120.21732 * 0.02562 * 14 10 9 16 15 C 1.38481 * 120.24352 * 359.97438 * 15 14 10 17 16 F 1.35103 * 119.98506 * 180.27872 * 16 15 14 18 17 C 1.50689 * 109.47368 * 184.99736 * 4 3 2 19 18 N 1.32110 * 126.53967 * 284.69109 * 18 4 3 20 19 N 1.28933 * 107.64307 * 179.87273 * 19 18 4 21 20 N 1.28783 * 108.89629 * 0.39270 * 20 19 18 22 21 N 1.28939 * 108.89022 * 359.75380 * 21 20 19 23 22 H 1.08999 * 109.47175 * 300.00366 * 1 2 3 24 23 H 1.09005 * 109.46755 * 59.99947 * 1 2 3 25 24 H 1.08995 * 109.47063 * 180.02562 * 1 2 3 26 25 H 1.08999 * 109.47175 * 239.99634 * 2 1 3 27 26 H 1.09012 * 109.46706 * 119.99679 * 2 1 3 28 27 H 1.08999 * 109.47320 * 59.99722 * 3 2 1 29 28 H 1.09000 * 109.46832 * 299.99845 * 3 2 1 30 29 H 1.08998 * 109.46917 * 304.99909 * 4 3 2 31 30 H 0.97000 * 120.00313 * 25.00647 * 5 4 3 32 31 H 1.08002 * 120.12092 * 359.97438 * 9 8 6 33 32 H 0.96698 * 114.00186 * 180.02562 * 12 11 10 34 33 H 0.96696 * 113.99580 * 179.97438 * 13 11 10 35 34 H 1.08002 * 119.89119 * 180.02562 * 14 10 9 36 35 H 1.07996 * 119.87642 * 179.97438 * 15 14 10 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 1.5300 0.0000 0.0000 3 6 2.0400 1.4424 0.0000 4 6 3.5701 1.4425 0.0006 5 7 4.0588 0.8584 -1.2508 6 6 5.2808 0.2919 -1.2980 7 8 5.9773 0.2651 -0.3020 8 6 5.7739 -0.2965 -2.5601 9 6 4.9777 -0.2676 -3.7024 10 6 5.4492 -0.8245 -4.8873 11 8 3.2682 -0.1996 -6.1378 12 8 5.0386 -1.3625 -7.3878 13 6 6.7165 -1.4089 -4.9274 14 6 7.5039 -1.4369 -3.7956 15 6 7.0436 -0.8854 -2.6118 16 9 7.8216 -0.9107 -1.5076 17 6 4.0724 2.8578 0.1244 18 7 4.0812 3.7752 -0.8261 19 7 4.5850 4.8515 -0.3258 20 7 4.8984 4.6327 0.9039 21 7 4.5931 3.4161 1.2025 22 1 -0.3633 0.5139 0.8899 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 0.0005 25 1 1.8934 -0.5139 -0.8899 26 1 1.8933 -0.5139 0.8901 27 1 1.6767 1.9563 0.8899 28 1 1.6767 1.9562 -0.8900 29 1 3.9330 0.8532 0.8427 30 1 3.5030 0.8796 -2.0455 31 1 3.9975 0.1848 -3.6686 32 1 2.7942 -0.2294 -6.9801 33 1 4.4191 -1.2967 -8.1274 34 1 7.0814 -1.8404 -5.8478 35 1 8.4832 -1.8908 -3.8328 There are 56 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 56 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300019734537.mol2 36 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 18:37:03 Heat of formation + Delta-G solvation = 66.642840 kcal Electronic energy + Delta-G solvation = -25508.271272 eV Core-core repulsion = 21305.571843 eV Total energy + Delta-G solvation = -4202.699429 eV No. of doubly occupied orbitals = 56 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.122 amu Computer time = 0.75 seconds Orbital eigenvalues (eV) -50.41167 -43.41868 -41.65443 -39.99787 -37.70231 -34.82763 -33.52935 -33.24563 -32.90956 -32.65699 -32.01836 -31.70819 -29.49042 -26.10219 -25.10164 -23.95831 -23.07789 -22.16927 -22.04954 -21.38945 -19.60356 -18.55106 -18.15746 -17.34561 -17.13098 -16.71902 -16.39237 -16.18153 -15.97795 -15.78669 -15.44380 -15.24961 -15.18493 -14.99655 -14.78560 -14.51944 -14.25422 -14.11322 -13.42916 -13.23049 -12.90249 -12.51305 -12.16614 -11.97620 -11.65989 -11.43590 -11.39252 -11.38331 -11.29532 -11.07826 -10.71749 -10.70685 -10.68639 -10.42149 -10.21920 -9.97360 -6.58368 -3.16671 -1.16183 -0.85693 1.14006 1.57013 1.94676 2.12318 2.20285 2.36478 2.59015 2.83224 3.01868 3.27690 3.48828 3.65718 3.84334 3.96157 4.04509 4.14148 4.20902 4.27363 4.32249 4.51642 4.62705 4.69485 4.82322 4.84177 4.94158 5.05329 5.21594 5.24479 5.42472 5.45369 5.60685 5.86118 6.17849 6.26950 6.38859 6.57701 6.84293 8.99643 Molecular weight = 295.12amu Principal moments of inertia in cm(-1) A = 0.012041 B = 0.005460 C = 0.004732 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2324.780043 B = 5127.123791 C = 5915.603968 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.149 4.149 2 C -0.115 4.115 3 C -0.108 4.108 4 C 0.266 3.734 5 N -0.689 5.689 6 C 0.557 3.443 7 O -0.546 6.546 8 C -0.133 4.133 9 C -0.044 4.044 10 C 0.307 3.693 11 O -0.718 6.718 12 O -0.706 6.706 13 C -0.025 4.025 14 C -0.073 4.073 15 C 0.173 3.827 16 F -0.101 7.101 17 C 0.054 3.946 18 N -0.389 5.389 19 N -0.220 5.220 20 N -0.221 5.221 21 N -0.403 5.403 22 H 0.052 0.948 23 H 0.055 0.945 24 H 0.071 0.929 25 H 0.074 0.926 26 H 0.068 0.932 27 H 0.067 0.933 28 H 0.071 0.929 29 H 0.093 0.907 30 H 0.413 0.587 31 H 0.182 0.818 32 H 0.339 0.661 33 H 0.341 0.659 34 H 0.217 0.783 35 H 0.243 0.757 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.406 -19.835 -9.397 21.993 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 -0.206 4.206 2 C -0.153 4.153 3 C -0.147 4.147 4 C 0.158 3.842 5 N -0.340 5.340 6 C 0.343 3.657 7 O -0.425 6.425 8 C -0.138 4.138 9 C -0.063 4.063 10 C 0.298 3.702 11 O -0.549 6.549 12 O -0.537 6.537 13 C -0.042 4.042 14 C -0.090 4.090 15 C 0.152 3.848 16 F -0.079 7.079 17 C -0.230 4.230 18 N -0.253 5.253 19 N -0.212 5.212 20 N -0.213 5.213 21 N -0.267 5.267 22 H 0.071 0.929 23 H 0.074 0.926 24 H 0.090 0.910 25 H 0.093 0.907 26 H 0.086 0.914 27 H 0.086 0.914 28 H 0.090 0.910 29 H 0.111 0.889 30 H 0.251 0.749 31 H 0.199 0.801 32 H 0.175 0.825 33 H 0.177 0.823 34 H 0.233 0.767 35 H 0.259 0.741 Dipole moment (debyes) X Y Z Total from point charges 3.131 -18.807 -7.274 20.406 hybrid contribution -1.896 0.228 -1.835 2.649 sum 1.235 -18.579 -9.109 20.729 Atomic orbital electron populations 1.21745 0.94332 1.02549 1.01982 1.21514 0.96992 0.93730 1.03022 1.21792 0.90113 0.99619 1.03207 1.18797 0.94840 0.83791 0.86774 1.45719 1.17145 1.56858 1.14320 1.18004 0.81913 0.78510 0.87256 1.90915 1.56252 1.59124 1.36190 1.19677 0.95462 1.07055 0.91591 1.21308 1.03202 0.96281 0.85466 1.28272 0.78314 1.07336 0.56270 1.93451 1.44943 1.85988 1.30537 1.93407 1.40926 1.85565 1.33824 1.21972 0.85818 0.94269 1.02176 1.21607 1.02420 1.00361 0.84657 1.18363 0.86833 0.94437 0.85143 1.91704 1.72291 1.93013 1.50861 1.26385 1.07170 1.00390 0.89095 1.74496 1.21981 0.98284 1.30532 1.77882 1.17699 1.20853 1.04796 1.77913 1.23023 1.10172 1.10212 1.74581 1.19276 1.03425 1.29425 0.92901 0.92559 0.91030 0.90714 0.91373 0.91387 0.91046 0.88941 0.74891 0.80134 0.82505 0.82302 0.76689 0.74132 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.15 -2.88 9.91 71.98 0.71 -2.17 16 2 C -0.11 -2.62 5.82 30.59 0.18 -2.44 16 3 C -0.11 -3.41 4.74 30.59 0.14 -3.27 16 4 C 0.27 10.53 2.51 44.24 0.11 10.64 16 5 N -0.69 -22.58 4.47 -449.11 -2.01 -24.59 16 6 C 0.56 18.56 7.73 86.75 0.67 19.23 16 7 O -0.55 -23.15 14.99 -3.93 -0.06 -23.21 16 8 C -0.13 -3.02 5.87 -20.08 -0.12 -3.13 16 9 C -0.04 -0.88 9.24 22.74 0.21 -0.67 16 10 C 0.31 5.73 9.79 22.82 0.22 5.95 16 11 O -0.72 -24.63 17.23 -127.47 -2.20 -26.83 16 12 O -0.71 -21.38 17.23 -127.47 -2.20 -23.58 16 13 C -0.03 -0.22 9.74 22.52 0.22 0.00 16 14 C -0.07 -0.44 10.00 22.25 0.22 -0.22 16 15 C 0.17 2.97 7.29 22.77 0.17 3.14 16 16 F -0.10 -2.37 15.54 44.97 0.70 -1.67 16 17 C 0.05 2.90 7.16 138.58 0.99 3.89 16 18 N -0.39 -22.65 12.43 -51.30 -0.64 -23.29 16 19 N -0.22 -14.07 13.47 37.02 0.50 -13.57 16 20 N -0.22 -14.37 13.47 37.02 0.50 -13.87 16 21 N -0.40 -24.74 12.43 -51.30 -0.64 -25.37 16 22 H 0.05 1.04 8.14 -2.39 -0.02 1.03 16 23 H 0.06 1.08 8.14 -2.38 -0.02 1.06 16 24 H 0.07 1.14 8.14 -2.39 -0.02 1.12 16 25 H 0.07 1.50 7.75 -2.39 -0.02 1.48 16 26 H 0.07 1.52 8.14 -2.38 -0.02 1.50 16 27 H 0.07 2.32 8.14 -2.39 -0.02 2.30 16 28 H 0.07 2.27 8.14 -2.39 -0.02 2.25 16 29 H 0.09 3.82 7.58 -2.39 -0.02 3.80 16 30 H 0.41 11.13 6.63 -92.71 -0.61 10.51 16 31 H 0.18 3.77 6.10 -2.91 -0.02 3.75 16 32 H 0.34 9.92 8.90 -74.06 -0.66 9.26 16 33 H 0.34 8.93 8.90 -74.06 -0.66 8.27 16 34 H 0.22 0.99 7.76 -2.91 -0.02 0.97 16 35 H 0.24 -0.91 8.06 -2.91 -0.02 -0.93 16 Total: -1.00 -94.21 321.59 -4.45 -98.66 By element: Atomic # 1 Polarization: 48.52 SS G_CDS: -2.15 Total: 46.37 kcal Atomic # 6 Polarization: 27.21 SS G_CDS: 3.73 Total: 30.95 kcal Atomic # 7 Polarization: -98.41 SS G_CDS: -2.28 Total: -100.69 kcal Atomic # 8 Polarization: -69.16 SS G_CDS: -4.45 Total: -73.62 kcal Atomic # 9 Polarization: -2.37 SS G_CDS: 0.70 Total: -1.67 kcal Total: -94.21 -4.45 -98.66 kcal The number of atoms in the molecule is 35 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. REAL300019734537.mol2 36 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 165.304 kcal (2) G-P(sol) polarization free energy of solvation -94.207 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 71.097 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.454 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -98.661 kcal (6) G-S(sol) free energy of system = (1) + (5) 66.643 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.75 seconds