Wall clock time and date at job start Mon Jan 13 2020 21:01:13 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 1.53003 * 1 3 3 C 1.52997 * 110.35229 * 2 1 4 4 O 1.44315 * 110.38734 * 122.30410 * 2 1 3 5 Xx 1.43474 * 104.65937 * 142.47990 * 4 2 1 6 5 C 1.56998 * 127.55521 * 140.39066 * 5 4 2 7 6 C 1.53039 * 109.50263 * 60.15852 * 6 5 4 8 7 C 1.53034 * 109.54129 * 181.31717 * 7 6 5 9 8 C 1.53626 * 109.24316 * 298.51124 * 8 7 6 10 9 N 1.46927 * 108.53890 * 54.85515 * 9 8 7 11 10 C 1.34784 * 120.62699 * 126.37035 * 10 9 8 12 11 O 1.21283 * 119.99649 * 179.71637 * 11 10 9 13 12 C 1.50697 * 119.99774 * 359.44533 * 11 10 9 14 13 C 1.53003 * 109.46624 * 180.02562 * 13 11 10 15 14 C 1.53003 * 109.46813 * 179.97438 * 14 13 11 16 15 C 1.50698 * 109.47183 * 179.97438 * 15 14 13 17 16 N 1.32105 * 126.53820 * 269.69246 * 16 15 14 18 17 N 1.28941 * 107.64149 * 179.86837 * 17 16 15 19 18 N 1.28783 * 108.89581 * 0.39850 * 18 17 16 20 19 N 1.28937 * 108.88921 * 359.74603 * 19 18 17 21 20 C 1.46923 * 118.74026 * 306.09376 * 10 9 8 22 21 O 1.43473 * 104.88922 * 320.64997 * 5 4 2 23 22 C 1.43956 * 104.84774 * 39.29374 * 22 5 4 24 23 C 1.52999 * 110.53230 * 217.70486 * 23 22 5 25 24 C 1.53002 * 110.31232 * 95.39032 * 23 22 5 26 25 H 1.09008 * 109.46840 * 299.15398 * 1 2 3 27 26 H 1.08998 * 109.47179 * 59.14820 * 1 2 3 28 27 H 1.08998 * 109.47851 * 179.14999 * 1 2 3 29 28 H 1.09000 * 109.47172 * 180.84048 * 3 2 1 30 29 H 1.08995 * 109.47214 * 300.84631 * 3 2 1 31 30 H 1.09002 * 109.46551 * 60.84953 * 3 2 1 32 31 H 1.09003 * 109.49580 * 300.06106 * 6 5 4 33 32 H 1.09007 * 109.45661 * 301.34040 * 7 6 5 34 33 H 1.09001 * 109.45821 * 61.29235 * 7 6 5 35 34 H 1.09001 * 109.49985 * 58.58802 * 8 7 6 36 35 H 1.09001 * 109.50072 * 178.64808 * 8 7 6 37 36 H 1.09001 * 109.73828 * 295.12164 * 9 8 7 38 37 H 1.08993 * 109.66154 * 174.54600 * 9 8 7 39 38 H 1.09001 * 109.46809 * 299.99238 * 13 11 10 40 39 H 1.08993 * 109.47525 * 59.99679 * 13 11 10 41 40 H 1.09001 * 109.46782 * 299.99104 * 14 13 11 42 41 H 1.08993 * 109.47555 * 59.99547 * 14 13 11 43 42 H 1.08998 * 109.47446 * 299.99771 * 15 14 13 44 43 H 1.09001 * 109.47095 * 59.99865 * 15 14 13 45 44 H 1.09000 * 109.58464 * 173.65079 * 21 10 9 46 45 H 1.09000 * 109.58587 * 294.07447 * 21 10 9 47 46 H 1.09004 * 109.47372 * 175.40216 * 24 23 22 48 47 H 1.08997 * 109.47273 * 295.41017 * 24 23 22 49 48 H 1.09005 * 109.47038 * 55.40754 * 24 23 22 50 49 H 1.09002 * 109.46880 * 304.71895 * 25 23 22 51 50 H 1.08999 * 109.47205 * 64.72249 * 25 23 22 52 51 H 1.09005 * 109.46785 * 184.72389 * 25 23 22 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 2.0621 1.4345 0.0000 4 8 2.0328 -0.7229 1.1434 5 6 4.5596 -1.6293 1.3941 6 6 4.3233 -2.4064 2.6911 7 6 5.6520 -2.5878 3.4285 8 6 6.6134 -3.3997 2.5471 9 7 6.7327 -2.7291 1.2453 10 6 7.9429 -2.4041 0.7487 11 8 8.0284 -1.8553 -0.3295 12 6 9.1891 -2.7170 1.5360 13 6 10.4176 -2.2477 0.7539 14 6 11.6829 -2.5648 1.5534 15 6 12.8929 -2.1032 0.7829 16 7 13.5888 -2.8126 -0.0876 17 7 14.5413 -2.0641 -0.5292 18 7 14.4673 -0.9132 0.0440 19 7 13.4635 -0.9138 0.8533 20 6 5.5083 -2.4251 0.4923 21 8 2.8273 -1.8611 -0.6588 22 6 2.0673 -0.7751 -1.2204 23 6 0.9088 -1.3108 -2.0640 24 6 2.9709 0.1236 -2.0670 25 1 -0.3633 0.5007 0.8976 26 1 -0.3633 0.5270 -0.8822 27 1 -0.3635 -1.0275 -0.0152 28 1 3.1519 1.4177 -0.0151 29 1 1.6945 1.9584 -0.8823 30 1 1.7191 1.9491 0.8976 31 1 5.0041 -0.6612 1.6253 32 1 3.6291 -1.8537 3.3243 33 1 3.9014 -3.3838 2.4571 34 1 6.0865 -1.6110 3.6410 35 1 5.4794 -3.1204 4.3637 36 1 6.2209 -4.4066 2.4049 37 1 7.5926 -3.4507 3.0230 38 1 9.1514 -2.2019 2.4958 39 1 9.2531 -3.7922 1.7029 40 1 10.4555 -2.7625 -0.2062 41 1 10.3534 -1.1725 0.5873 42 1 11.6448 -2.0498 2.5133 43 1 11.7473 -3.6401 1.7203 44 1 5.7582 -1.8331 -0.3881 45 1 5.0276 -3.3542 0.1859 46 1 0.2980 -0.4781 -2.4130 47 1 1.3049 -1.8552 -2.9212 48 1 0.2980 -1.9807 -1.4588 49 1 3.8126 0.4640 -1.4638 50 1 3.3419 -0.4383 -2.9242 51 1 2.4020 0.9853 -2.4161 There are 67 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300019974262.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 21:01:13 Heat of formation + Delta-G solvation = 97.657516 kcal Electronic energy + Delta-G solvation = -31931.678782 eV Core-core repulsion = 27523.004792 eV Total energy + Delta-G solvation = -4408.673990 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 337.225 amu Computer time = 7.30 seconds Orbital eigenvalues (eV) -40.99630 -40.76261 -38.42764 -38.04120 -34.69476 -33.54113 -33.08484 -31.85040 -30.87620 -30.48316 -30.08853 -29.20195 -28.82034 -27.20717 -25.72312 -25.67952 -23.67689 -22.37476 -22.24056 -21.00441 -20.54653 -19.46821 -19.30082 -17.82283 -17.50742 -16.40942 -16.18771 -15.85454 -15.46920 -15.39307 -14.99674 -14.60802 -14.55501 -14.27478 -14.11759 -13.95137 -13.49146 -13.42020 -13.34943 -13.07879 -12.89810 -12.74405 -12.51401 -12.32620 -12.23673 -12.14622 -12.06215 -11.95802 -11.87900 -11.60855 -11.54996 -11.43259 -11.41187 -11.11459 -10.99733 -10.98266 -10.57551 -10.15520 -9.83977 -9.43155 -9.15051 -8.85260 -8.84666 -8.29728 -8.27550 -8.27145 -7.58124 -4.66527 -1.52810 2.26282 2.30559 3.55028 3.65100 3.85050 3.97676 4.04395 4.18414 4.39878 4.46683 4.54203 4.60832 4.69345 4.75502 4.86280 4.91697 4.92984 4.96319 4.99151 5.02929 5.06156 5.07315 5.14452 5.31121 5.35003 5.36587 5.37818 5.40326 5.47377 5.51587 5.55485 5.57815 5.69964 5.76708 5.77411 5.80296 5.89845 5.95176 5.96037 6.05472 6.15514 6.26084 6.36173 6.46779 6.70908 6.74001 6.80427 7.28435 7.57615 7.75002 8.07222 8.17351 8.66995 11.42761 Molecular weight = 337.23amu Principal moments of inertia in cm(-1) A = 0.017146 B = 0.002218 C = 0.002080 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1632.606245 B =12621.678293 C =13456.822083 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.144 4.144 2 C 0.151 3.849 3 C -0.154 4.154 4 O -0.549 6.549 5 C 0.287 3.713 6 C -0.162 4.162 7 C -0.118 4.118 8 C 0.088 3.912 9 N -0.612 5.612 10 C 0.518 3.482 11 O -0.510 6.510 12 C -0.133 4.133 13 C -0.096 4.096 14 C 0.001 3.999 15 C 0.053 3.947 16 N -0.390 5.390 17 N -0.199 5.199 18 N -0.200 5.200 19 N -0.391 5.391 20 C 0.074 3.926 21 O -0.533 6.533 22 C 0.149 3.851 23 C -0.144 4.144 24 C -0.155 4.155 25 H 0.062 0.938 26 H 0.058 0.942 27 H 0.065 0.935 28 H 0.061 0.939 29 H 0.059 0.941 30 H 0.062 0.938 31 H 0.131 0.869 32 H 0.108 0.892 33 H 0.102 0.898 34 H 0.084 0.916 35 H 0.112 0.888 36 H 0.086 0.914 37 H 0.111 0.889 38 H 0.098 0.902 39 H 0.099 0.901 40 H 0.071 0.929 41 H 0.070 0.930 42 H 0.066 0.934 43 H 0.067 0.933 44 H 0.122 0.878 45 H 0.102 0.898 46 H 0.059 0.941 47 H 0.064 0.936 48 H 0.065 0.935 49 H 0.061 0.939 50 H 0.064 0.936 51 H 0.059 0.941 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -29.998 -1.647 8.882 31.329 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 -0.201 4.201 2 C 0.091 3.909 3 C -0.211 4.211 4 O -0.486 6.486 5 C 0.262 3.738 6 C -0.199 4.199 7 C -0.156 4.156 8 C -0.034 4.034 9 N -0.351 5.351 10 C 0.308 3.692 11 O -0.383 6.383 12 C -0.173 4.173 13 C -0.135 4.135 14 C -0.039 4.039 15 C -0.229 4.229 16 N -0.255 5.255 17 N -0.191 5.191 18 N -0.191 5.191 19 N -0.255 5.255 20 C -0.047 4.047 21 O -0.469 6.469 22 C 0.089 3.911 23 C -0.201 4.201 24 C -0.212 4.212 25 H 0.081 0.919 26 H 0.077 0.923 27 H 0.084 0.916 28 H 0.080 0.920 29 H 0.078 0.922 30 H 0.081 0.919 31 H 0.148 0.852 32 H 0.126 0.874 33 H 0.121 0.879 34 H 0.103 0.897 35 H 0.131 0.869 36 H 0.104 0.896 37 H 0.129 0.871 38 H 0.116 0.884 39 H 0.117 0.883 40 H 0.089 0.911 41 H 0.089 0.911 42 H 0.085 0.915 43 H 0.085 0.915 44 H 0.140 0.860 45 H 0.121 0.879 46 H 0.078 0.922 47 H 0.082 0.918 48 H 0.084 0.916 49 H 0.080 0.920 50 H 0.083 0.917 51 H 0.078 0.922 Dipole moment (debyes) X Y Z Total from point charges -28.665 -1.430 8.094 29.820 hybrid contribution -1.470 0.043 0.061 1.472 sum -30.136 -1.387 8.155 31.250 Atomic orbital electron populations 1.22407 0.93771 1.02571 1.01374 1.23099 0.91372 0.88796 0.87662 1.22511 1.01985 0.95056 1.01553 1.94987 1.71477 1.58780 1.23316 1.32752 0.55736 1.00522 0.84829 1.22588 0.99535 1.03674 0.94113 1.22420 0.91393 1.02621 0.99177 1.22245 1.02173 0.96499 0.82509 1.48704 1.04112 1.60395 1.21862 1.21333 0.83973 0.77319 0.86602 1.90784 1.85750 1.40353 1.21391 1.21841 0.91729 1.03789 0.99937 1.21342 0.90732 1.02527 0.98923 1.19333 0.88593 0.99878 0.96143 1.25176 1.02292 0.91658 1.03784 1.74597 1.06144 1.30588 1.14151 1.77922 1.18241 0.99216 1.23725 1.77919 1.15031 1.17497 1.08666 1.74588 1.07546 1.21861 1.21543 1.22083 0.83247 1.02842 0.96510 1.94925 1.70653 1.39513 1.41839 1.23096 0.92192 0.90531 0.85298 1.22414 0.97887 1.00927 0.98876 1.22538 0.99766 0.99577 0.99341 0.91913 0.92273 0.91618 0.92002 0.92203 0.91898 0.85177 0.87376 0.87929 0.89741 0.86944 0.89571 0.87095 0.88352 0.88266 0.91061 0.91122 0.91512 0.91469 0.86022 0.87950 0.92194 0.91768 0.91641 0.91979 0.91676 0.92201 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 74. 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 -1.50 7.78 37.16 0.29 -1.22 16 2 C 0.15 1.90 1.57 -89.97 -0.14 1.76 16 3 C -0.15 -1.58 7.79 37.16 0.29 -1.30 16 4 O -0.55 -8.48 14.24 -59.50 -0.85 -9.33 16 5 C 0.29 2.16 6.62 -26.61 -0.18 1.99 16 6 C -0.16 -0.71 5.88 -26.69 -0.16 -0.87 16 7 C -0.12 -0.22 6.10 -26.39 -0.16 -0.38 16 8 C 0.09 0.29 6.37 -3.48 -0.02 0.27 16 9 N -0.61 -4.60 2.97 -172.51 -0.51 -5.11 16 10 C 0.52 5.96 7.70 -10.98 -0.08 5.87 16 11 O -0.51 -8.45 15.40 5.56 0.09 -8.36 16 12 C -0.13 -1.38 4.04 -27.88 -0.11 -1.49 16 13 C -0.10 -1.63 4.49 -26.73 -0.12 -1.74 16 14 C 0.00 0.03 5.84 -27.88 -0.16 -0.14 16 15 C 0.05 1.47 7.62 -156.72 -1.19 0.28 16 16 N -0.39 -11.91 12.43 32.44 0.40 -11.50 16 17 N -0.20 -6.47 13.47 60.35 0.81 -5.66 16 18 N -0.20 -6.47 13.47 60.35 0.81 -5.65 16 19 N -0.39 -11.89 12.43 32.44 0.40 -11.49 16 20 C 0.07 0.63 5.73 -3.71 -0.02 0.61 16 21 O -0.53 -8.45 13.65 -59.50 -0.81 -9.26 16 22 C 0.15 1.93 1.56 -89.97 -0.14 1.79 16 23 C -0.14 -1.56 7.78 37.16 0.29 -1.27 16 24 C -0.15 -1.72 7.78 37.16 0.29 -1.43 16 25 H 0.06 0.63 8.14 -51.92 -0.42 0.21 16 26 H 0.06 0.48 7.00 -51.93 -0.36 0.12 16 27 H 0.06 0.73 6.60 -51.93 -0.34 0.39 16 28 H 0.06 0.65 6.62 -51.93 -0.34 0.31 16 29 H 0.06 0.50 7.01 -51.93 -0.36 0.14 16 30 H 0.06 0.62 8.14 -51.93 -0.42 0.20 16 31 H 0.13 0.78 8.14 -51.93 -0.42 0.36 16 32 H 0.11 0.52 8.14 -51.92 -0.42 0.10 16 33 H 0.10 0.47 8.14 -51.93 -0.42 0.04 16 34 H 0.08 0.15 8.14 -51.93 -0.42 -0.27 16 35 H 0.11 -0.02 8.14 -51.93 -0.42 -0.44 16 36 H 0.09 0.20 8.14 -51.93 -0.42 -0.23 16 37 H 0.11 0.23 5.93 -51.93 -0.31 -0.08 16 38 H 0.10 0.73 7.72 -51.93 -0.40 0.33 16 39 H 0.10 0.78 7.92 -51.93 -0.41 0.37 16 40 H 0.07 1.38 8.10 -51.93 -0.42 0.96 16 41 H 0.07 1.36 8.10 -51.93 -0.42 0.93 16 42 H 0.07 1.14 8.14 -51.93 -0.42 0.72 16 43 H 0.07 1.16 8.14 -51.93 -0.42 0.74 16 44 H 0.12 1.37 7.01 -51.93 -0.36 1.01 16 45 H 0.10 0.90 8.14 -51.93 -0.42 0.48 16 46 H 0.06 0.51 6.90 -51.93 -0.36 0.15 16 47 H 0.06 0.68 8.14 -51.93 -0.42 0.26 16 48 H 0.06 0.75 6.72 -51.93 -0.35 0.40 16 49 H 0.06 0.71 6.73 -51.93 -0.35 0.36 16 50 H 0.06 0.73 8.14 -51.93 -0.42 0.31 16 51 H 0.06 0.53 6.91 -51.93 -0.36 0.18 16 LS Contribution 397.79 15.07 5.99 5.99 Total: -1.00 -43.98 397.79 -5.65 -49.62 By element: Atomic # 1 Polarization: 18.67 SS G_CDS: -10.65 Total: 8.02 kcal Atomic # 6 Polarization: 4.06 SS G_CDS: -1.34 Total: 2.72 kcal Atomic # 7 Polarization: -41.33 SS G_CDS: 1.92 Total: -39.41 kcal Atomic # 8 Polarization: -25.38 SS G_CDS: -1.57 Total: -26.95 kcal Total LS contribution 5.99 Total: 5.99 kcal Total: -43.98 -5.65 -49.62 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. REAL300019974262.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 147.281 kcal (2) G-P(sol) polarization free energy of solvation -43.977 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 103.304 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.646 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.623 kcal (6) G-S(sol) free energy of system = (1) + (5) 97.658 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.31 seconds