Wall clock time and date at job start Fri Jan 17 2020 00:47:10 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.50706 * 1 3 3 C 1.37826 * 126.73255 * 2 1 4 4 C 1.46131 * 126.10004 * 0.02901 * 3 2 1 5 5 O 1.22492 * 119.99636 * 359.97438 * 4 3 2 6 6 O 1.22489 * 119.99787 * 179.97438 * 4 3 2 7 7 O 1.34999 * 107.79861 * 180.02562 * 3 2 1 8 8 C 1.33815 * 109.43520 * 359.97438 * 7 3 2 9 9 C 1.50699 * 125.48956 * 180.02562 * 8 7 3 10 10 N 1.46900 * 109.47309 * 269.98038 * 9 8 7 11 11 C 1.46902 * 110.99989 * 66.04418 * 10 9 8 12 12 C 1.46899 * 111.00281 * 189.99647 * 10 9 8 13 13 C 1.50700 * 109.47290 * 170.00052 * 12 10 9 14 14 C 1.38214 * 119.99887 * 270.27599 * 13 12 10 15 15 C 1.38253 * 120.00322 * 180.02562 * 14 13 12 16 16 C 1.38219 * 119.99602 * 359.97438 * 15 14 13 17 17 C 1.38261 * 119.99864 * 359.97353 * 16 15 14 18 Xx 1.81005 * 119.99592 * 179.97438 * 17 16 15 19 18 F 9.60699 * 127.49169 * 65.10495 * 7 1 2 20 19 F 1.60995 * 90.00259 * 315.00613 * 18 17 16 21 20 F 1.61007 * 89.99667 * 135.00376 * 18 17 16 22 21 F 1.60998 * 89.99885 * 45.00605 * 18 17 16 23 22 F 1.61000 * 89.99672 * 225.00368 * 18 17 16 24 23 C 1.38204 * 120.00123 * 359.82205 * 17 16 15 25 24 C 1.35231 * 109.02595 * 359.72744 * 8 7 3 26 25 H 1.09001 * 109.46953 * 270.30586 * 1 2 3 27 26 H 1.09000 * 109.47318 * 30.30184 * 1 2 3 28 27 H 1.09000 * 109.47161 * 150.30815 * 1 2 3 29 28 H 1.09001 * 109.46993 * 29.97853 * 9 8 7 30 29 H 1.09001 * 109.47541 * 149.97717 * 9 8 7 31 30 H 1.09003 * 109.46871 * 60.00226 * 11 10 9 32 31 H 1.08997 * 109.46932 * 179.97438 * 11 10 9 33 32 H 1.09003 * 109.47177 * 300.00375 * 11 10 9 34 33 H 1.08997 * 109.47261 * 290.00464 * 12 10 9 35 34 H 1.09004 * 109.47033 * 50.00015 * 12 10 9 36 35 H 1.07999 * 119.99833 * 359.97340 * 14 13 12 37 36 H 1.07993 * 120.00208 * 179.97438 * 15 14 13 38 37 H 1.08001 * 120.00001 * 179.97438 * 16 15 14 39 38 H 1.08004 * 120.00204 * 179.97438 * 24 17 16 40 39 H 1.07999 * 126.39895 * 180.02562 * 25 8 7 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 1.5071 0.0000 0.0000 3 6 2.3314 1.1046 0.0000 4 6 1.9000 2.5008 0.0006 5 8 0.7057 2.7728 0.0007 6 8 2.7328 3.3990 0.0010 7 8 3.6083 0.6665 -0.0006 8 6 3.6200 -0.6716 -0.0004 9 6 4.8547 -1.5357 -0.0003 10 7 5.2555 -1.8171 -1.3853 11 6 5.6877 -0.5902 -2.0679 12 6 6.3060 -2.8429 -1.4312 13 6 6.5177 -3.2816 -2.8573 14 6 5.7832 -4.3327 -3.3733 15 6 5.9778 -4.7356 -4.6814 16 6 6.9064 -4.0868 -5.4734 17 6 7.6403 -3.0347 -4.9576 18 9 9.9412 -1.4327 -6.9131 19 9 9.4038 -3.6070 -6.5168 20 9 8.3097 -0.7643 -5.4726 21 9 7.7975 -2.1482 -7.2065 22 9 9.9160 -2.2232 -4.7827 23 6 7.4427 -2.6293 -3.6512 24 6 2.3455 -1.1236 0.0064 25 1 -0.3633 0.0055 1.0277 26 1 -0.3634 0.8872 -0.5185 27 1 -0.3633 -0.8927 -0.5090 28 1 5.6628 -1.0146 0.5131 29 1 4.6422 -2.4729 0.5140 30 1 6.5379 -0.1601 -1.5384 31 1 5.9793 -0.8271 -3.0910 32 1 4.8669 0.1270 -2.0804 33 1 7.2343 -2.4303 -1.0364 34 1 6.0039 -3.6995 -0.8286 35 1 5.0580 -4.8398 -2.7543 36 1 5.4042 -5.5571 -5.0844 37 1 7.0587 -4.4018 -6.4952 38 1 8.0163 -1.8077 -3.2481 39 1 2.0321 -2.1571 0.0087 RHF calculation, no. of doubly occupied orbitals= 67 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300018534623.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:47:10 Heat of formation + Delta-G solvation = 289.362452 kcal Electronic energy + Delta-G solvation = -33307.841462 eV Core-core repulsion = 27613.258022 eV Total energy + Delta-G solvation = -5694.583440 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 352.111 amu Computer time = 28.00 seconds Orbital eigenvalues (eV) -43.13948 -43.01347 -42.90547 -42.83899 -42.58611 -41.71166 -40.86167 -37.75645 -36.87467 -33.47119 -33.14615 -32.15528 -32.04958 -30.34313 -27.86429 -27.16561 -26.18371 -23.63216 -23.52176 -21.52543 -20.38112 -20.19909 -18.22109 -17.79701 -16.81122 -16.38510 -16.14796 -15.51967 -15.45582 -14.93764 -14.90163 -14.32786 -14.16728 -14.02794 -13.90764 -13.53169 -13.52638 -13.31914 -13.27467 -13.17105 -12.98964 -12.91002 -12.79912 -12.72770 -12.67108 -12.55234 -12.48455 -12.47178 -12.35390 -12.32555 -12.27879 -12.14831 -11.90193 -11.74852 -11.56269 -11.15474 -10.81393 -10.67140 -10.38918 -10.22527 -10.10388 -8.88246 -8.76179 -7.88421 -7.77875 -7.69252 -7.42175 -4.07772 -3.57817 -2.57552 -0.20222 -0.09732 2.11961 2.34450 3.10485 3.20634 3.38830 3.57723 3.76929 3.88528 3.92367 3.97602 4.31987 4.61607 4.66599 4.80212 4.90980 4.93573 5.08977 5.16113 5.28221 5.33013 5.37853 5.42249 5.50446 5.58991 5.77627 5.94125 6.00163 6.07635 6.39510 6.46377 6.53286 6.56798 6.72433 6.93215 7.04411 7.39226 7.94511 10.13380 10.62508 Molecular weight = 352.11amu Principal moments of inertia in cm(-1) A = 0.014904 B = 0.002593 C = 0.002420 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1878.207186 B =10794.166839 C =11569.520332 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.074 4.074 2 C -0.170 4.170 3 C -0.038 4.038 4 C 0.557 3.443 5 O -0.655 6.655 6 O -0.671 6.671 7 O -0.152 6.152 8 C -0.052 4.052 9 C 0.146 3.854 10 N -0.533 5.533 11 C 0.011 3.989 12 C 0.089 3.911 13 C -0.019 4.019 14 C -0.079 4.079 15 C -0.063 4.063 16 C -0.113 4.113 17 C 0.376 3.624 18 F -0.134 7.134 19 F -0.178 7.178 20 F -0.158 7.158 21 F -0.170 7.170 22 F -0.174 7.174 23 C -0.111 4.111 24 C -0.186 4.186 25 H 0.056 0.944 26 H 0.086 0.914 27 H 0.047 0.953 28 H 0.054 0.946 29 H 0.102 0.898 30 H 0.036 0.964 31 H 0.067 0.933 32 H 0.085 0.915 33 H 0.062 0.938 34 H 0.108 0.892 35 H 0.168 0.832 36 H 0.179 0.821 37 H 0.182 0.818 38 H 0.181 0.819 39 H 0.138 0.862 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.254 -26.238 -5.081 28.282 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 -0.131 4.131 2 C -0.172 4.172 3 C -0.092 4.092 4 C 0.390 3.610 5 O -0.571 6.571 6 O -0.586 6.586 7 O -0.046 6.046 8 C -0.104 4.104 9 C 0.020 3.980 10 N -0.258 5.258 11 C -0.137 4.137 12 C -0.038 4.038 13 C -0.020 4.020 14 C -0.097 4.097 15 C -0.080 4.080 16 C -0.131 4.131 17 C 0.371 3.629 18 F -0.134 7.134 19 F -0.176 7.176 20 F -0.156 7.156 21 F -0.169 7.169 22 F -0.172 7.172 23 C -0.129 4.129 24 C -0.206 4.206 25 H 0.075 0.925 26 H 0.104 0.896 27 H 0.066 0.934 28 H 0.072 0.928 29 H 0.121 0.879 30 H 0.055 0.945 31 H 0.086 0.914 32 H 0.103 0.897 33 H 0.080 0.920 34 H 0.126 0.874 35 H 0.186 0.814 36 H 0.196 0.804 37 H 0.199 0.801 38 H 0.198 0.802 39 H 0.156 0.844 Dipole moment (debyes) X Y Z Total from point charges 8.969 -25.816 -5.285 27.836 hybrid contribution 1.718 0.570 -0.564 1.896 sum 10.687 -25.245 -5.849 28.031 Atomic orbital electron populations 1.20145 0.89334 1.02145 1.01482 1.20874 0.97218 0.91443 1.07670 1.26617 0.78623 1.00704 1.03216 1.15650 0.86430 0.81503 0.77395 1.90830 1.20605 1.83128 1.62507 1.90835 1.58615 1.47980 1.61159 1.84124 1.30939 1.20132 1.69429 1.21912 0.95762 0.82314 1.10384 1.20343 0.92362 0.97203 0.88079 1.62117 1.36997 1.10216 1.16453 1.22624 1.01187 0.91460 0.98379 1.21206 0.95558 0.97469 0.89612 1.19977 0.92080 0.93991 0.95903 1.21750 0.97308 0.95071 0.95568 1.21461 0.94627 0.99449 0.92486 1.21932 0.93566 0.92214 1.05384 1.26709 0.74005 0.86703 0.75524 2.00000 1.65303 1.59106 1.89008 1.99919 1.84433 1.38240 1.95048 1.99924 1.56605 1.59364 1.99732 1.99922 1.41205 1.90611 1.85125 1.99919 1.72596 1.76705 1.68001 1.21863 0.99589 1.03213 0.88201 1.21153 0.91828 0.98988 1.08621 0.92523 0.89564 0.93425 0.92790 0.87943 0.94516 0.91424 0.89651 0.91968 0.87392 0.81413 0.80418 0.80085 0.80206 0.84386 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 499. 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 -0.07 -1.52 9.83 36.01 0.35 -1.17 16 2 C -0.17 -3.87 6.24 -104.04 -0.65 -4.52 16 3 C -0.04 -1.03 7.18 -36.57 -0.26 -1.29 16 4 C 0.56 18.42 8.02 33.90 0.27 18.70 16 5 O -0.66 -22.38 15.70 -20.71 -0.33 -22.70 16 6 O -0.67 -24.21 18.01 -23.77 -0.43 -24.64 16 7 O -0.15 -3.62 10.04 -0.28 0.00 -3.62 16 8 C -0.05 -0.92 5.87 -35.38 -0.21 -1.13 16 9 C 0.15 1.65 5.49 -4.98 -0.03 1.62 16 10 N -0.53 -5.14 4.74 -245.82 -1.17 -6.31 16 11 C 0.01 0.13 9.03 60.07 0.54 0.68 16 12 C 0.09 0.44 5.12 -4.98 -0.03 0.42 16 13 C -0.02 -0.09 4.89 -104.62 -0.51 -0.60 16 14 C -0.08 -0.17 9.70 -39.58 -0.38 -0.55 16 15 C -0.06 -0.10 10.05 -39.58 -0.40 -0.49 16 16 C -0.11 -0.55 8.62 -39.58 -0.34 -0.89 16 17 C 0.38 3.22 4.82 -39.59 -0.19 3.03 16 18 F -0.13 -2.56 16.65 2.25 0.04 -2.52 16 19 F -0.18 -2.60 15.31 2.25 0.03 -2.57 16 20 F -0.16 -2.58 15.31 2.25 0.03 -2.55 16 21 F -0.17 -2.62 15.32 2.25 0.03 -2.59 16 22 F -0.17 -2.66 15.30 2.25 0.03 -2.63 16 23 C -0.11 -0.77 6.47 -39.59 -0.26 -1.02 16 24 C -0.19 -3.35 10.71 -39.92 -0.43 -3.77 16 25 H 0.06 1.09 8.14 -51.93 -0.42 0.67 16 26 H 0.09 2.01 6.50 -51.93 -0.34 1.68 16 27 H 0.05 0.78 8.14 -51.93 -0.42 0.36 16 28 H 0.05 0.60 8.12 -51.93 -0.42 0.18 16 29 H 0.10 0.80 7.93 -51.93 -0.41 0.39 16 30 H 0.04 0.42 8.14 -51.93 -0.42 0.00 16 31 H 0.07 0.72 5.89 -51.93 -0.31 0.41 16 32 H 0.08 1.40 6.80 -51.93 -0.35 1.05 16 33 H 0.06 0.28 8.06 -51.93 -0.42 -0.14 16 34 H 0.11 0.25 7.88 -51.93 -0.41 -0.16 16 35 H 0.17 -0.04 8.06 -52.49 -0.42 -0.46 16 36 H 0.18 -0.35 8.06 -52.49 -0.42 -0.77 16 37 H 0.18 0.76 7.40 -52.49 -0.39 0.37 16 38 H 0.18 1.34 7.33 -52.48 -0.38 0.96 16 39 H 0.14 1.95 8.06 -52.49 -0.42 1.52 16 LS Contribution 352.93 15.07 5.32 5.32 Total: -1.00 -44.83 352.93 -4.91 -49.74 By element: Atomic # 1 Polarization: 12.02 SS G_CDS: -5.97 Total: 6.05 kcal Atomic # 6 Polarization: 11.52 SS G_CDS: -2.51 Total: 9.01 kcal Atomic # 7 Polarization: -5.14 SS G_CDS: -1.17 Total: -6.31 kcal Atomic # 8 Polarization: -50.20 SS G_CDS: -0.76 Total: -50.96 kcal Atomic # 9 Polarization: -13.03 SS G_CDS: 0.18 Total: -12.86 kcal Total LS contribution 5.32 Total: 5.32 kcal Total: -44.83 -4.91 -49.74 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. REAL300018534623.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 339.105 kcal (2) G-P(sol) polarization free energy of solvation -44.832 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 294.273 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.910 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.743 kcal (6) G-S(sol) free energy of system = (1) + (5) 289.362 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 28.00 seconds