Wall clock time and date at job start Mon Jan 13 2020 19:35:20 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 1.53005 * 1 3 3 C 1.52998 * 109.18296 * 2 1 4 4 C 1.52596 * 109.32499 * 119.55846 * 2 1 3 5 5 C 1.50453 * 111.17678 * 176.13228 * 4 2 1 6 6 C 1.38098 * 120.25941 * 157.01217 * 5 4 2 7 7 C 1.38254 * 120.15103 * 179.79400 * 6 5 4 8 8 C 1.38969 * 120.48685 * 359.89496 * 7 6 5 9 9 N 1.39887 * 120.09172 * 180.08926 * 8 7 6 10 10 C 1.34771 * 119.99951 * 144.87154 * 9 8 7 11 11 O 1.21559 * 119.99990 * 4.14876 * 10 9 8 12 12 C 1.47829 * 120.00085 * 184.14360 * 10 9 8 13 13 C 1.39601 * 120.10972 * 0.27445 * 12 10 9 14 14 C 1.38017 * 119.99963 * 180.27489 * 13 12 10 15 15 C 1.38208 * 120.22950 * 359.45162 * 14 13 12 16 16 C 1.39024 * 120.22106 * 0.27364 * 15 14 13 17 17 N 1.39838 * 120.00420 * 180.02562 * 16 15 14 18 18 C 1.38287 * 120.00400 * 146.17419 * 17 16 15 19 19 N 1.33230 * 126.72053 * 4.28422 * 18 17 16 20 20 N 1.28925 * 107.50465 * 179.89397 * 19 18 17 21 21 N 1.28708 * 109.21820 * 0.37789 * 20 19 18 22 22 N 1.28922 * 109.21969 * 359.76045 * 21 20 19 23 23 C 1.38622 * 119.99745 * 0.02562 * 16 15 14 24 24 C 1.38886 * 119.82006 * 0.36724 * 8 7 6 25 25 C 1.38726 * 119.43197 * 359.50273 * 24 8 7 26 Xx 1.57615 * 121.00357 * 179.97438 * 25 24 8 27 26 O 1.41996 * 122.03159 * 351.78349 * 26 25 24 28 27 O 1.43314 * 109.32638 * 240.43881 * 2 1 3 29 28 H 1.09007 * 109.46587 * 300.44238 * 1 2 3 30 29 H 1.08996 * 109.46859 * 60.43538 * 1 2 3 31 30 H 1.08996 * 109.47252 * 180.44335 * 1 2 3 32 31 H 1.08995 * 109.46848 * 179.56236 * 3 2 1 33 32 H 1.09003 * 109.47098 * 299.55991 * 3 2 1 34 33 H 1.09000 * 109.46990 * 59.55780 * 3 2 1 35 34 H 1.09000 * 109.13639 * 55.69698 * 4 2 1 36 35 H 1.08993 * 109.09266 * 296.54044 * 4 2 1 37 36 H 1.07998 * 119.92160 * 359.76372 * 6 5 4 38 37 H 1.08004 * 119.75211 * 179.87675 * 7 6 5 39 38 H 0.96997 * 119.99328 * 324.87822 * 9 8 7 40 39 H 1.08002 * 119.99663 * 359.97438 * 13 12 10 41 40 H 1.08000 * 119.88576 * 179.73013 * 14 13 12 42 41 H 1.07994 * 119.89011 * 180.30307 * 15 14 13 43 42 H 0.97008 * 119.99586 * 326.17802 * 17 16 15 44 43 H 1.07996 * 120.11896 * 180.02562 * 23 16 15 45 44 H 1.08002 * 120.28267 * 179.75587 * 24 8 7 46 45 H 0.96704 * 114.00064 * 179.97438 * 27 26 25 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 2.0328 1.4450 0.0000 4 6 2.0350 -0.7104 1.2526 5 6 3.5358 -0.8172 1.2491 6 6 4.2249 -0.9752 2.4354 7 6 5.6037 -1.0774 2.4292 8 6 6.3092 -1.0246 1.2331 9 7 7.7040 -1.1307 1.2363 10 6 8.3339 -1.7651 0.2277 11 8 7.6974 -2.1788 -0.7217 12 6 9.7988 -1.9577 0.2759 13 6 10.5312 -1.4885 1.3678 14 6 11.8995 -1.6645 1.4078 15 6 12.5480 -2.3146 0.3749 16 6 11.8270 -2.7907 -0.7143 17 7 12.4877 -3.4483 -1.7567 18 6 11.8601 -4.4793 -2.4317 19 7 10.6086 -4.9010 -2.2561 20 7 10.4091 -5.8756 -3.0762 21 7 11.4838 -6.0875 -3.7519 22 7 12.3905 -5.2494 -3.3809 23 6 10.4532 -2.6136 -0.7670 24 6 5.6261 -0.8605 0.0350 25 6 4.2425 -0.7613 0.0472 26 8 4.0717 -0.3277 -2.5330 27 8 2.0043 -0.6672 -1.1763 28 1 -0.3633 0.5207 0.8861 29 1 -0.3633 0.5070 -0.8938 30 1 -0.3633 -1.0276 0.0080 31 1 3.1227 1.4505 0.0078 32 1 1.6733 1.9548 -0.8939 33 1 1.6604 1.9593 0.8860 34 1 1.6056 -1.7114 1.2933 35 1 1.7187 -0.1499 2.1322 36 1 3.6856 -1.0185 3.3700 37 1 6.1363 -1.1988 3.3609 38 1 8.2178 -0.7478 1.9644 39 1 10.0277 -0.9834 2.1789 40 1 12.4649 -1.2969 2.2514 41 1 13.6182 -2.4536 0.4141 42 1 13.3863 -3.1813 -2.0063 43 1 9.8912 -2.9830 -1.6120 44 1 6.1673 -0.8146 -0.8986 45 1 3.4627 -0.2317 -3.2780 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 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 REAL300019841815.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 19:35:20 Heat of formation + Delta-G solvation = 163.846808 kcal Electronic energy + Delta-G solvation = -33728.711211 eV Core-core repulsion = 28982.048987 eV Total energy + Delta-G solvation = -4746.662225 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 366.158 amu Computer time = 8.34 seconds Orbital eigenvalues (eV) -43.35005 -42.21870 -40.79949 -39.81945 -38.34710 -36.72760 -36.16178 -33.17267 -33.04604 -32.49950 -32.18300 -32.10648 -31.43909 -31.28596 -29.46777 -28.36279 -27.62271 -25.33318 -24.19983 -23.93834 -23.36466 -22.67745 -22.05196 -21.48612 -20.39826 -19.43386 -18.45828 -18.02882 -17.54955 -17.08937 -17.02789 -16.94739 -16.64877 -16.31516 -16.04342 -15.54392 -15.47463 -15.38117 -15.30780 -14.99901 -14.77949 -14.66070 -14.49809 -14.40218 -13.92633 -13.59485 -13.43207 -13.37410 -12.93945 -12.87113 -12.76860 -12.63572 -12.60759 -12.45691 -12.41443 -12.17209 -11.78637 -11.47971 -11.28735 -10.86307 -10.83658 -10.71454 -10.69936 -10.61420 -10.09920 -9.94824 -9.78232 -9.56620 -8.43957 -6.59171 -2.73624 -0.60704 -0.40309 -0.11210 0.45604 1.54752 1.55983 2.01483 2.07569 2.12240 2.23802 2.89659 2.92661 3.12563 3.29781 3.57421 3.60093 3.70070 3.85402 3.94777 3.97725 4.02191 4.14573 4.20895 4.25649 4.31429 4.37006 4.46422 4.56615 4.59206 4.61383 4.67888 4.72351 4.75741 4.78114 4.84847 4.87686 4.92491 4.98659 5.16536 5.18487 5.23652 5.31044 5.33504 5.40099 5.46716 5.54575 5.64187 5.87661 6.08827 6.15814 6.46551 6.68438 6.76680 6.84673 8.93043 Molecular weight = 366.16amu Principal moments of inertia in cm(-1) A = 0.012690 B = 0.002319 C = 0.002061 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2205.884701 B =12073.603416 C =13580.118776 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.114 4.114 2 C 0.063 3.937 3 C -0.152 4.152 4 C -0.093 4.093 5 C -0.087 4.087 6 C -0.022 4.022 7 C -0.093 4.093 8 C 0.185 3.815 9 N -0.638 5.638 10 C 0.555 3.445 11 O -0.560 6.560 12 C -0.130 4.130 13 C -0.095 4.095 14 C -0.083 4.083 15 C -0.124 4.124 16 C 0.158 3.842 17 N -0.631 5.631 18 C 0.304 3.696 19 N -0.420 5.420 20 N -0.212 5.212 21 N -0.203 5.203 22 N -0.430 5.430 23 C -0.116 4.116 24 C -0.160 4.160 25 C 0.262 3.738 26 O -0.818 6.818 27 O -0.442 6.442 28 H 0.123 0.877 29 H 0.052 0.948 30 H 0.068 0.932 31 H 0.036 0.964 32 H 0.040 0.960 33 H 0.114 0.886 34 H 0.106 0.894 35 H 0.160 0.840 36 H 0.244 0.756 37 H 0.224 0.776 38 H 0.446 0.554 39 H 0.184 0.816 40 H 0.189 0.811 41 H 0.156 0.844 42 H 0.425 0.575 43 H 0.094 0.906 44 H 0.130 0.870 45 H 0.308 0.692 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -13.017 20.857 35.180 42.920 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 -0.170 4.170 2 C 0.014 3.986 3 C -0.209 4.209 4 C -0.130 4.130 5 C -0.088 4.088 6 C -0.039 4.039 7 C -0.113 4.113 8 C 0.089 3.911 9 N -0.288 5.288 10 C 0.346 3.654 11 O -0.437 6.437 12 C -0.134 4.134 13 C -0.115 4.115 14 C -0.101 4.101 15 C -0.146 4.146 16 C 0.060 3.940 17 N -0.268 5.268 18 C -0.067 4.067 19 N -0.288 5.288 20 N -0.205 5.205 21 N -0.196 5.196 22 N -0.299 5.299 23 C -0.140 4.140 24 C -0.180 4.180 25 C 0.252 3.748 26 O -0.643 6.643 27 O -0.387 6.387 28 H 0.141 0.859 29 H 0.071 0.929 30 H 0.087 0.913 31 H 0.055 0.945 32 H 0.059 0.941 33 H 0.132 0.868 34 H 0.124 0.876 35 H 0.178 0.822 36 H 0.260 0.740 37 H 0.240 0.760 38 H 0.291 0.709 39 H 0.201 0.799 40 H 0.206 0.794 41 H 0.174 0.826 42 H 0.264 0.736 43 H 0.112 0.888 44 H 0.148 0.852 45 H 0.139 0.861 Dipole moment (debyes) X Y Z Total from point charges -13.407 19.427 34.297 41.635 hybrid contribution 0.452 0.386 -3.406 3.457 sum -12.955 19.813 30.892 38.919 Atomic orbital electron populations 1.22342 0.86378 1.03828 1.04496 1.22322 0.94221 0.93241 0.88814 1.22530 1.00052 0.94754 1.03543 1.21591 0.86473 1.04627 1.00274 1.21060 1.00382 1.02062 0.85345 1.21793 0.92695 0.95123 0.94330 1.22103 0.94629 0.97155 0.97373 1.17586 0.84056 0.99588 0.89869 1.43083 1.03761 1.55671 1.26298 1.18951 0.88594 0.76314 0.81564 1.90930 1.68100 1.49838 1.34853 1.19432 0.90827 1.05065 0.98056 1.21612 0.94794 0.98982 0.96087 1.21407 0.93921 0.96480 0.98256 1.21480 1.01720 1.00510 0.90911 1.17939 0.91409 0.95454 0.89189 1.40091 1.18077 1.33251 1.35332 1.23113 0.90458 0.95797 0.97375 1.75121 1.15354 1.13190 1.25120 1.77860 1.21668 1.13681 1.07302 1.77791 0.96546 1.21150 1.24098 1.74969 1.28238 1.09422 1.17262 1.21248 0.94803 0.98336 0.99589 1.21445 0.91380 1.03899 1.01262 1.29298 0.83262 1.08651 0.53604 1.93552 1.38790 1.98529 1.33477 1.95180 1.28279 1.74969 1.40251 0.85854 0.92923 0.91297 0.94495 0.94097 0.86773 0.87551 0.82198 0.73967 0.75974 0.70935 0.79930 0.79411 0.82611 0.73635 0.88820 0.85202 0.86134 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 90. 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 -0.11 -1.46 8.81 71.98 0.63 -0.83 16 2 C 0.06 1.25 1.09 -10.93 -0.01 1.24 16 3 C -0.15 -2.84 8.56 71.98 0.62 -2.22 16 4 C -0.09 -0.87 4.67 29.64 0.14 -0.73 16 5 C -0.09 -1.16 5.24 -19.66 -0.10 -1.26 16 6 C -0.02 -0.02 9.72 22.24 0.22 0.20 16 7 C -0.09 -0.26 9.95 22.45 0.22 -0.04 16 8 C 0.19 3.20 6.29 38.19 0.24 3.44 16 9 N -0.64 -10.69 5.28 -306.03 -1.62 -12.31 16 10 C 0.55 17.77 7.61 86.78 0.66 18.43 16 11 O -0.56 -26.34 13.82 -3.90 -0.05 -26.40 16 12 C -0.13 -3.97 5.87 -20.10 -0.12 -4.09 16 13 C -0.10 -1.53 9.54 22.55 0.21 -1.31 16 14 C -0.08 -1.23 10.02 22.21 0.22 -1.01 16 15 C -0.12 -2.96 9.96 22.45 0.22 -2.74 16 16 C 0.16 6.00 6.38 38.14 0.24 6.25 16 17 N -0.63 -28.27 5.48 -189.96 -1.04 -29.31 16 18 C 0.30 17.97 8.81 260.88 2.30 20.27 16 19 N -0.42 -27.46 9.76 -59.00 -0.58 -28.03 16 20 N -0.21 -14.70 13.45 37.02 0.50 -14.20 16 21 N -0.20 -13.79 13.45 37.02 0.50 -13.29 16 22 N -0.43 -27.38 12.48 -59.00 -0.74 -28.11 16 23 C -0.12 -5.01 8.38 22.67 0.19 -4.82 16 24 C -0.16 -4.95 8.50 22.54 0.19 -4.76 16 25 C 0.26 7.70 8.11 22.70 0.18 7.89 16 26 O -0.82 -46.51 17.84 -127.95 -2.28 -48.80 16 27 O -0.44 -16.77 13.61 -127.95 -1.74 -18.51 16 28 H 0.12 0.39 8.14 -2.38 -0.02 0.37 16 29 H 0.05 0.87 8.14 -2.39 -0.02 0.85 16 30 H 0.07 0.89 8.14 -2.39 -0.02 0.87 16 31 H 0.04 0.86 6.39 -2.39 -0.02 0.85 16 32 H 0.04 0.95 8.14 -2.39 -0.02 0.93 16 33 H 0.11 0.89 8.14 -2.39 -0.02 0.87 16 34 H 0.11 0.90 8.14 -2.39 -0.02 0.88 16 35 H 0.16 -0.48 8.12 -2.39 -0.02 -0.50 16 36 H 0.24 -2.99 8.06 -2.91 -0.02 -3.01 16 37 H 0.22 -1.95 8.06 -2.91 -0.02 -1.97 16 38 H 0.45 1.90 6.86 -92.71 -0.64 1.26 16 39 H 0.18 0.53 6.41 -2.91 -0.02 0.51 16 40 H 0.19 0.79 8.06 -2.91 -0.02 0.77 16 41 H 0.16 2.79 8.06 -2.91 -0.02 2.77 16 42 H 0.42 15.88 8.94 -92.70 -0.83 15.06 16 43 H 0.09 5.32 5.76 -2.91 -0.02 5.30 16 44 H 0.13 5.77 6.23 -2.91 -0.02 5.76 16 45 H 0.31 16.58 9.26 -74.05 -0.69 15.89 16 Total: -1.00 -134.37 381.74 -3.24 -137.60 By element: Atomic # 1 Polarization: 49.90 SS G_CDS: -2.45 Total: 47.45 kcal Atomic # 6 Polarization: 27.64 SS G_CDS: 6.26 Total: 33.90 kcal Atomic # 7 Polarization: -122.28 SS G_CDS: -2.97 Total: -125.26 kcal Atomic # 8 Polarization: -89.63 SS G_CDS: -4.08 Total: -93.70 kcal Total: -134.37 -3.24 -137.60 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. REAL300019841815.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 301.451 kcal (2) G-P(sol) polarization free energy of solvation -134.368 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 167.083 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.237 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -137.604 kcal (6) G-S(sol) free energy of system = (1) + (5) 163.847 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.34 seconds