Wall clock time and date at job start Mon Jan 13 2020 20:55:47 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 1.52996 * 1 3 3 C 1.53008 * 110.34822 * 2 1 4 4 O 1.44314 * 110.39405 * 122.29822 * 2 1 3 5 Xx 1.43476 * 104.66032 * 142.48121 * 4 2 1 6 5 C 1.56996 * 127.55531 * 140.39358 * 5 4 2 7 6 C 1.55154 * 111.03899 * 173.67013 * 6 5 4 8 7 C 1.54318 * 102.86316 * 206.21588 * 7 6 5 9 8 N 1.47020 * 107.27665 * 22.52247 * 8 7 6 10 9 C 1.34776 * 125.64837 * 180.96590 * 9 8 7 11 10 O 1.21546 * 119.99860 * 174.01950 * 10 9 8 12 11 C 1.47858 * 119.99699 * 354.02677 * 10 9 8 13 12 C 1.39579 * 120.11194 * 7.33944 * 12 10 9 14 13 C 1.38034 * 120.00009 * 180.02562 * 13 12 10 15 14 C 1.38206 * 120.22818 * 359.73550 * 14 13 12 16 15 C 1.39019 * 120.21835 * 0.51821 * 15 14 13 17 16 N 1.39840 * 120.00455 * 179.76267 * 16 15 14 18 17 C 1.38292 * 120.00096 * 154.40781 * 17 16 15 19 18 N 1.33235 * 126.72557 * 354.16493 * 18 17 16 20 19 N 1.28918 * 107.50708 * 179.89327 * 19 18 17 21 20 N 1.28712 * 109.21610 * 0.37304 * 20 19 18 22 21 N 1.28920 * 109.22134 * 359.76546 * 21 20 19 23 22 C 1.38636 * 119.99531 * 359.48524 * 16 15 14 24 23 C 1.47423 * 108.70302 * 0.70516 * 9 8 7 25 24 O 1.43477 * 104.89010 * 320.65504 * 5 4 2 26 25 C 1.43965 * 104.84329 * 39.29605 * 25 5 4 27 26 C 1.52998 * 110.52535 * 217.70442 * 26 25 5 28 27 C 1.52993 * 110.31534 * 95.39071 * 26 25 5 29 28 H 1.09005 * 109.46752 * 299.15296 * 1 2 3 30 29 H 1.09001 * 109.47143 * 59.15364 * 1 2 3 31 30 H 1.08995 * 109.47383 * 179.15230 * 1 2 3 32 31 H 1.09003 * 109.47052 * 180.84557 * 3 2 1 33 32 H 1.08995 * 109.47490 * 300.84519 * 3 2 1 34 33 H 1.09000 * 109.46972 * 60.84926 * 3 2 1 35 34 H 1.09006 * 110.88648 * 297.57548 * 6 5 4 36 35 H 1.08996 * 110.72037 * 324.77375 * 7 6 5 37 36 H 1.09000 * 110.72004 * 87.86663 * 7 6 5 38 37 H 1.08999 * 109.98393 * 263.04718 * 8 7 6 39 38 H 1.08993 * 109.77351 * 141.88554 * 8 7 6 40 39 H 1.07998 * 120.00007 * 0.03855 * 13 12 10 41 40 H 1.07995 * 119.88316 * 180.02562 * 14 13 12 42 41 H 1.07998 * 119.88923 * 180.25853 * 15 14 13 43 42 H 0.97000 * 119.99656 * 334.69541 * 17 16 15 44 43 H 1.07999 * 120.11292 * 180.23420 * 23 16 15 45 44 H 1.09005 * 110.36872 * 94.93414 * 24 9 8 46 45 H 1.08994 * 110.36898 * 217.25887 * 24 9 8 47 46 H 1.09003 * 109.47008 * 175.40378 * 27 26 25 48 47 H 1.09003 * 109.47581 * 295.40833 * 27 26 25 49 48 H 1.09008 * 109.47353 * 55.40716 * 27 26 25 50 49 H 1.09009 * 109.47048 * 304.71918 * 28 26 25 51 50 H 1.09008 * 109.47162 * 64.71677 * 28 26 25 52 51 H 1.08998 * 109.47258 * 184.71486 * 28 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 2.0620 1.4346 0.0000 4 8 2.0329 -0.7228 1.1434 5 6 4.5598 -1.6289 1.3940 6 6 5.4916 -2.5650 0.5798 7 6 6.3933 -3.1838 1.6686 8 7 5.6718 -3.0780 2.9452 9 6 6.1312 -3.4894 4.1436 10 8 5.4946 -3.2542 5.1519 11 6 7.4098 -4.2267 4.2316 12 6 8.2175 -4.3652 3.1017 13 6 9.4105 -5.0544 3.1864 14 6 9.8124 -5.6046 4.3889 15 6 9.0127 -5.4767 5.5188 16 7 9.4213 -6.0394 6.7320 17 6 8.9666 -5.5119 7.9268 18 7 8.2296 -4.4131 8.0834 19 7 8.0163 -4.2659 9.3463 20 7 8.5943 -5.2205 9.9876 21 7 9.1846 -5.9999 9.1473 22 6 7.8127 -4.7864 5.4442 23 6 4.3650 -2.4417 2.6983 24 8 2.8274 -1.8610 -0.6589 25 6 2.0674 -0.7749 -1.2204 26 6 0.9089 -1.3107 -2.0640 27 6 2.9708 0.1238 -2.0670 28 1 -0.3633 0.5007 0.8975 29 1 -0.3633 0.5269 -0.8823 30 1 -0.3634 -1.0275 -0.0152 31 1 3.1518 1.4179 -0.0152 32 1 1.6944 1.9585 -0.8822 33 1 1.7190 1.9493 0.8975 34 1 5.0456 -0.6746 1.5974 35 1 4.9137 -3.3351 0.0690 36 1 6.0848 -1.9930 -0.1337 37 1 7.3342 -2.6368 1.7282 38 1 6.5851 -4.2314 1.4369 39 1 7.9092 -3.9330 2.1613 40 1 10.0342 -5.1601 2.3111 41 1 10.7488 -6.1391 4.4499 42 1 10.0270 -6.7971 6.7356 43 1 7.1918 -4.6827 6.3217 44 1 3.5938 -3.1998 2.5612 45 1 4.1041 -1.7787 3.5231 46 1 0.2981 -0.4781 -2.4130 47 1 1.3050 -1.8552 -2.9212 48 1 0.2981 -1.9807 -1.4587 49 1 3.8126 0.4643 -1.4639 50 1 3.3418 -0.4382 -2.9242 51 1 2.4019 0.9854 -2.4162 There are 72 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 72 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300019970580.mol2 52 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 20:55:47 Heat of formation + Delta-G solvation = 198.498500 kcal Electronic energy + Delta-G solvation = -35846.551599 eV Core-core repulsion = 31019.457549 eV Total energy + Delta-G solvation = -4827.094050 eV No. of doubly occupied orbitals = 72 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 372.205 amu Computer time = 6.35 seconds Orbital eigenvalues (eV) -41.09973 -40.77345 -38.81998 -38.52330 -37.60261 -35.19025 -33.19017 -32.21920 -31.02819 -30.97305 -30.77443 -30.11864 -29.28982 -29.16056 -28.91429 -27.46457 -25.79837 -25.10108 -22.95765 -22.34560 -22.27908 -21.43589 -20.90998 -20.12702 -19.85331 -17.91430 -17.60419 -16.80124 -16.34932 -16.30497 -15.93300 -15.76125 -15.56097 -15.21814 -14.72656 -14.67805 -14.52454 -14.32109 -13.87699 -13.59874 -13.56433 -13.49907 -13.23728 -13.15463 -12.95343 -12.83610 -12.61025 -12.57033 -12.32266 -12.30603 -12.27180 -12.22815 -11.89432 -11.62897 -11.50326 -11.25907 -11.19764 -11.06507 -10.87794 -10.67517 -10.19867 -9.99119 -9.26379 -9.20752 -9.11999 -8.95654 -8.76299 -8.48232 -8.40841 -8.36233 -8.30655 -6.55056 -4.76045 -1.60506 1.04094 1.70455 2.42595 2.86972 3.33193 3.51481 3.72441 3.85905 3.95288 4.03383 4.38679 4.43482 4.44230 4.45300 4.53603 4.66260 4.77423 4.84456 4.89701 4.97638 4.98699 5.00164 5.13660 5.21538 5.23143 5.24324 5.26236 5.31799 5.32681 5.41364 5.44749 5.46298 5.49410 5.58686 5.69430 5.71387 5.72880 5.80857 5.81344 5.89026 6.05986 6.06955 6.28039 6.42096 6.51171 6.56361 6.63537 6.72927 7.02064 7.06046 7.17851 7.28738 7.89757 8.00625 8.20937 8.31827 8.60557 11.26831 Molecular weight = 372.20amu Principal moments of inertia in cm(-1) A = 0.017289 B = 0.001868 C = 0.001733 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1619.156706 B =14985.397843 C =16148.948761 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.145 4.145 2 C 0.146 3.854 3 C -0.153 4.153 4 O -0.523 6.523 5 C 0.278 3.722 6 C -0.168 4.168 7 C 0.095 3.905 8 N -0.624 5.624 9 C 0.583 3.417 10 O -0.501 6.501 11 C -0.107 4.107 12 C -0.181 4.181 13 C -0.096 4.096 14 C -0.158 4.158 15 C 0.208 3.792 16 N -0.630 5.630 17 C 0.284 3.716 18 N -0.398 5.398 19 N -0.180 5.180 20 N -0.182 5.182 21 N -0.408 5.408 22 C -0.083 4.083 23 C 0.073 3.927 24 O -0.537 6.537 25 C 0.151 3.849 26 C -0.145 4.145 27 C -0.153 4.153 28 H 0.065 0.935 29 H 0.060 0.940 30 H 0.067 0.933 31 H 0.062 0.938 32 H 0.060 0.940 33 H 0.065 0.935 34 H 0.157 0.843 35 H 0.130 0.870 36 H 0.116 0.884 37 H 0.100 0.900 38 H 0.106 0.894 39 H 0.147 0.853 40 H 0.125 0.875 41 H 0.123 0.877 42 H 0.412 0.588 43 H 0.163 0.837 44 H 0.108 0.892 45 H 0.117 0.883 46 H 0.059 0.941 47 H 0.064 0.936 48 H 0.066 0.934 49 H 0.061 0.939 50 H 0.063 0.937 51 H 0.059 0.941 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.289 8.426 -30.053 31.657 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 -0.202 4.202 2 C 0.086 3.914 3 C -0.210 4.210 4 O -0.459 6.459 5 C 0.254 3.746 6 C -0.204 4.204 7 C -0.026 4.026 8 N -0.364 5.364 9 C 0.374 3.626 10 O -0.374 6.374 11 C -0.111 4.111 12 C -0.200 4.200 13 C -0.115 4.115 14 C -0.182 4.182 15 C 0.104 3.896 16 N -0.258 5.258 17 C -0.086 4.086 18 N -0.266 5.266 19 N -0.173 5.173 20 N -0.174 5.174 21 N -0.276 5.276 22 C -0.106 4.106 23 C -0.048 4.048 24 O -0.473 6.473 25 C 0.091 3.909 26 C -0.202 4.202 27 C -0.210 4.210 28 H 0.084 0.916 29 H 0.079 0.921 30 H 0.086 0.914 31 H 0.081 0.919 32 H 0.079 0.921 33 H 0.084 0.916 34 H 0.174 0.826 35 H 0.148 0.852 36 H 0.134 0.866 37 H 0.118 0.882 38 H 0.124 0.876 39 H 0.163 0.837 40 H 0.142 0.858 41 H 0.141 0.859 42 H 0.248 0.752 43 H 0.180 0.820 44 H 0.126 0.874 45 H 0.135 0.865 46 H 0.078 0.922 47 H 0.082 0.918 48 H 0.085 0.915 49 H 0.080 0.920 50 H 0.082 0.918 51 H 0.078 0.922 Dipole moment (debyes) X Y Z Total from point charges -5.717 8.584 -27.807 29.658 hybrid contribution 0.116 -0.472 -1.207 1.301 sum -5.601 8.112 -29.014 30.643 Atomic orbital electron populations 1.22419 0.93344 1.02845 1.01615 1.23249 0.91681 0.88912 0.87599 1.22513 1.01910 0.94814 1.01802 1.95027 1.70611 1.58011 1.22289 1.33804 0.55476 1.00338 0.84934 1.23832 0.95601 1.01598 0.99415 1.22929 0.94877 1.03317 0.81509 1.48472 1.17393 1.63041 1.07489 1.18281 0.85418 0.78230 0.80681 1.90894 1.58354 1.54573 1.33555 1.19322 0.94367 1.02443 0.94925 1.22147 0.96274 1.02986 0.98638 1.20685 0.96189 0.97787 0.96807 1.20901 0.99486 1.05015 0.92755 1.17618 0.92135 0.94448 0.85351 1.40142 1.51298 1.34983 0.99415 1.22804 1.03828 0.95012 0.86928 1.75104 1.21567 1.17135 1.12786 1.77934 1.21579 1.20631 0.97112 1.77906 1.12047 1.02289 1.25190 1.75088 1.27195 1.28140 0.97204 1.21564 0.94995 0.96046 0.97978 1.22665 0.87858 0.98996 0.95282 1.94952 1.70582 1.39548 1.42205 1.23097 0.92249 0.90496 0.85076 1.22424 0.97941 1.01000 0.98854 1.22519 0.99765 0.99563 0.99157 0.91616 0.92147 0.91437 0.91948 0.92141 0.91621 0.82599 0.85200 0.86605 0.88228 0.87601 0.83658 0.85754 0.85862 0.75175 0.81974 0.87433 0.86537 0.92168 0.91766 0.91490 0.91993 0.91793 0.92191 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 48. 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 -1.46 7.78 37.16 0.29 -1.17 16 2 C 0.15 1.71 1.57 -89.97 -0.14 1.57 16 3 C -0.15 -1.37 7.79 37.16 0.29 -1.08 16 4 O -0.52 -8.08 14.24 -59.50 -0.85 -8.93 16 5 C 0.28 1.91 7.55 -24.58 -0.19 1.72 16 6 C -0.17 -0.72 6.47 -24.90 -0.16 -0.88 16 7 C 0.10 0.51 4.86 -3.07 -0.01 0.50 16 8 N -0.62 -6.41 3.33 -175.86 -0.59 -7.00 16 9 C 0.58 9.21 7.81 -12.32 -0.10 9.11 16 10 O -0.50 -10.41 16.60 5.32 0.09 -10.32 16 11 C -0.11 -1.70 5.87 -104.99 -0.62 -2.32 16 12 C -0.18 -2.05 8.61 -39.16 -0.34 -2.39 16 13 C -0.10 -1.08 10.02 -39.67 -0.40 -1.47 16 14 C -0.16 -2.22 9.93 -39.30 -0.39 -2.61 16 15 C 0.21 3.91 6.48 -83.77 -0.54 3.36 16 16 N -0.63 -13.47 5.50 -11.39 -0.06 -13.53 16 17 C 0.28 7.84 8.75 -321.05 -2.81 5.03 16 18 N -0.40 -11.89 9.57 30.00 0.29 -11.60 16 19 N -0.18 -5.72 13.45 60.35 0.81 -4.91 16 20 N -0.18 -5.74 13.45 60.35 0.81 -4.93 16 21 N -0.41 -12.17 12.48 30.00 0.37 -11.80 16 22 C -0.08 -1.69 8.39 -38.97 -0.33 -2.01 16 23 C 0.07 0.70 6.94 -2.53 -0.02 0.68 16 24 O -0.54 -7.55 13.65 -59.50 -0.81 -8.36 16 25 C 0.15 1.69 1.56 -89.98 -0.14 1.55 16 26 C -0.14 -1.38 7.78 37.16 0.29 -1.09 16 27 C -0.15 -1.25 7.77 37.15 0.29 -0.96 16 28 H 0.07 0.66 8.14 -51.93 -0.42 0.24 16 29 H 0.06 0.45 7.00 -51.93 -0.36 0.09 16 30 H 0.07 0.74 6.60 -51.93 -0.34 0.40 16 31 H 0.06 0.52 6.62 -51.93 -0.34 0.18 16 32 H 0.06 0.41 7.01 -51.93 -0.36 0.05 16 33 H 0.06 0.60 8.14 -51.93 -0.42 0.18 16 34 H 0.16 0.59 8.14 -51.93 -0.42 0.16 16 35 H 0.13 0.72 7.97 -51.93 -0.41 0.31 16 36 H 0.12 0.20 8.14 -51.93 -0.42 -0.22 16 37 H 0.10 0.37 6.75 -51.93 -0.35 0.02 16 38 H 0.11 0.50 6.74 -51.93 -0.35 0.15 16 39 H 0.15 1.02 2.74 -57.96 -0.16 0.86 16 40 H 0.12 0.94 8.06 -52.49 -0.42 0.52 16 41 H 0.12 1.43 8.06 -52.49 -0.42 1.00 16 42 H 0.41 7.47 8.90 -40.82 -0.36 7.11 16 43 H 0.16 4.09 5.43 -52.49 -0.28 3.80 16 44 H 0.11 1.13 8.14 -51.93 -0.42 0.71 16 45 H 0.12 1.25 7.98 -51.93 -0.41 0.84 16 46 H 0.06 0.43 6.90 -51.93 -0.36 0.07 16 47 H 0.06 0.57 8.14 -51.93 -0.42 0.15 16 48 H 0.07 0.71 6.72 -51.92 -0.35 0.36 16 49 H 0.06 0.48 6.73 -51.92 -0.35 0.13 16 50 H 0.06 0.50 8.14 -51.92 -0.42 0.07 16 51 H 0.06 0.38 6.91 -51.93 -0.36 0.02 16 LS Contribution 402.32 15.07 6.06 6.06 Total: -1.00 -42.70 402.32 -7.86 -50.56 By element: Atomic # 1 Polarization: 26.17 SS G_CDS: -8.97 Total: 17.20 kcal Atomic # 6 Polarization: 12.58 SS G_CDS: -5.02 Total: 7.56 kcal Atomic # 7 Polarization: -55.41 SS G_CDS: 1.64 Total: -53.77 kcal Atomic # 8 Polarization: -26.04 SS G_CDS: -1.57 Total: -27.61 kcal Total LS contribution 6.06 Total: 6.06 kcal Total: -42.70 -7.86 -50.56 kcal The number of atoms in the molecule is 51 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. REAL300019970580.mol2 52 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 249.058 kcal (2) G-P(sol) polarization free energy of solvation -42.696 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 206.362 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.863 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.560 kcal (6) G-S(sol) free energy of system = (1) + (5) 198.498 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.36 seconds