Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384989/Gau-75986.inp" -scrdir="/scratch/webmo-1704971/384989/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 75988. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 12-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=toluene) Temperature =383 ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,112=383000/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=13,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=13,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- C7H9ON 4-aminoanisole (toluene 383) ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 8 A8 3 D7 0 N 6 B10 7 A9 8 D8 0 H 11 B11 6 A10 7 D9 0 H 11 B12 6 A11 7 D10 0 H 5 B13 6 A12 7 D11 0 H 4 B14 5 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.41661 B2 1.37184 B3 1.3919 B4 1.39456 B5 1.39278 B6 1.40073 B7 1.38394 B8 1.08306 B9 1.08492 B10 1.40785 B11 1.01067 B12 1.01071 B13 1.08495 B14 1.08117 B15 1.08829 B16 1.0952 B17 1.09515 A1 117.96589 A2 124.94047 A3 120.08917 A4 121.32565 A5 117.97373 A6 121.01572 A7 120.6675 A8 119.39049 A9 120.70481 A10 114.05053 A11 114.02103 A12 119.64425 A13 118.81317 A14 106.04156 A15 111.5124 A16 111.50067 D1 0.41515 D2 179.91221 D3 -0.01777 D4 0.13052 D5 -0.19804 D6 -179.86443 D7 -179.55802 D8 -176.89036 D9 -156.58013 D10 -28.52457 D11 -179.58242 D12 179.91113 D13 179.75292 D14 -61.46147 D15 60.95351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4166 estimate D2E/DX2 ! ! R2 R(1,16) 1.0883 estimate D2E/DX2 ! ! R3 R(1,17) 1.0952 estimate D2E/DX2 ! ! R4 R(1,18) 1.0951 estimate D2E/DX2 ! ! R5 R(2,3) 1.3718 estimate D2E/DX2 ! ! R6 R(3,4) 1.3919 estimate D2E/DX2 ! ! R7 R(3,8) 1.3959 estimate D2E/DX2 ! ! R8 R(4,5) 1.3946 estimate D2E/DX2 ! ! R9 R(4,15) 1.0812 estimate D2E/DX2 ! ! R10 R(5,6) 1.3928 estimate D2E/DX2 ! ! R11 R(5,14) 1.0849 estimate D2E/DX2 ! ! R12 R(6,7) 1.4007 estimate D2E/DX2 ! ! R13 R(6,11) 1.4078 estimate D2E/DX2 ! ! R14 R(7,8) 1.3839 estimate D2E/DX2 ! ! R15 R(7,10) 1.0849 estimate D2E/DX2 ! ! R16 R(8,9) 1.0831 estimate D2E/DX2 ! ! R17 R(11,12) 1.0107 estimate D2E/DX2 ! ! R18 R(11,13) 1.0107 estimate D2E/DX2 ! ! A1 A(2,1,16) 106.0416 estimate D2E/DX2 ! ! A2 A(2,1,17) 111.5124 estimate D2E/DX2 ! ! A3 A(2,1,18) 111.5007 estimate D2E/DX2 ! ! A4 A(16,1,17) 109.221 estimate D2E/DX2 ! ! A5 A(16,1,18) 109.2377 estimate D2E/DX2 ! ! A6 A(17,1,18) 109.2446 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.9659 estimate D2E/DX2 ! ! A8 A(2,3,4) 124.9405 estimate D2E/DX2 ! ! A9 A(2,3,8) 116.0764 estimate D2E/DX2 ! ! A10 A(4,3,8) 118.9831 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.0892 estimate D2E/DX2 ! ! A12 A(3,4,15) 121.0976 estimate D2E/DX2 ! ! A13 A(5,4,15) 118.8132 estimate D2E/DX2 ! ! A14 A(4,5,6) 121.3256 estimate D2E/DX2 ! ! A15 A(4,5,14) 119.0295 estimate D2E/DX2 ! ! A16 A(6,5,14) 119.6442 estimate D2E/DX2 ! ! A17 A(5,6,7) 117.9737 estimate D2E/DX2 ! ! A18 A(5,6,11) 121.2367 estimate D2E/DX2 ! ! A19 A(7,6,11) 120.7048 estimate D2E/DX2 ! ! A20 A(6,7,8) 121.0157 estimate D2E/DX2 ! ! A21 A(6,7,10) 119.5932 estimate D2E/DX2 ! ! A22 A(8,7,10) 119.3905 estimate D2E/DX2 ! ! A23 A(3,8,7) 120.6124 estimate D2E/DX2 ! ! A24 A(3,8,9) 118.7201 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.6675 estimate D2E/DX2 ! ! A26 A(6,11,12) 114.0505 estimate D2E/DX2 ! ! A27 A(6,11,13) 114.021 estimate D2E/DX2 ! ! A28 A(12,11,13) 110.381 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 179.7529 estimate D2E/DX2 ! ! D2 D(17,1,2,3) -61.4615 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 60.9535 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.4151 estimate D2E/DX2 ! ! D5 D(1,2,3,8) -179.6395 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 179.9122 estimate D2E/DX2 ! ! D7 D(2,3,4,15) -0.015 estimate D2E/DX2 ! ! D8 D(8,3,4,5) -0.0317 estimate D2E/DX2 ! ! D9 D(8,3,4,15) -179.9589 estimate D2E/DX2 ! ! D10 D(2,3,8,7) -179.9844 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0333 estimate D2E/DX2 ! ! D12 D(4,3,8,7) -0.0356 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 179.9821 estimate D2E/DX2 ! ! D14 D(3,4,5,6) -0.0178 estimate D2E/DX2 ! ! D15 D(3,4,5,14) 179.6969 estimate D2E/DX2 ! ! D16 D(15,4,5,6) 179.9111 estimate D2E/DX2 ! ! D17 D(15,4,5,14) -0.3742 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.1305 estimate D2E/DX2 ! ! D19 D(4,5,6,11) 176.8043 estimate D2E/DX2 ! ! D20 D(14,5,6,7) -179.5824 estimate D2E/DX2 ! ! D21 D(14,5,6,11) -2.9086 estimate D2E/DX2 ! ! D22 D(5,6,7,8) -0.198 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 179.513 estimate D2E/DX2 ! ! D24 D(11,6,7,8) -176.8904 estimate D2E/DX2 ! ! D25 D(11,6,7,10) 2.8207 estimate D2E/DX2 ! ! D26 D(5,6,11,12) 26.8365 estimate D2E/DX2 ! ! D27 D(5,6,11,13) 154.8921 estimate D2E/DX2 ! ! D28 D(7,6,11,12) -156.5801 estimate D2E/DX2 ! ! D29 D(7,6,11,13) -28.5246 estimate D2E/DX2 ! ! D30 D(6,7,8,3) 0.1536 estimate D2E/DX2 ! ! D31 D(6,7,8,9) -179.8644 estimate D2E/DX2 ! ! D32 D(10,7,8,3) -179.558 estimate D2E/DX2 ! ! D33 D(10,7,8,9) 0.424 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 89 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.416607 3 6 0 1.211643 0.000000 2.059924 4 6 0 2.450786 0.008267 1.426015 5 6 0 3.622777 0.009262 2.181821 6 6 0 3.586531 0.002471 3.574117 7 6 0 2.332806 -0.008253 4.198689 8 6 0 1.165629 -0.007889 3.455062 9 1 0 0.199177 -0.014010 3.943887 10 1 0 2.273968 -0.021745 5.281925 11 7 0 4.769263 -0.063622 4.334915 12 1 0 5.581545 0.314375 3.867184 13 1 0 4.683827 0.327291 5.263039 14 1 0 4.579365 0.010739 1.669915 15 1 0 2.526269 0.015183 0.347506 16 1 0 -1.045899 -0.004510 -0.300731 17 1 0 0.486781 0.895103 -0.401612 18 1 0 0.494714 -0.890782 -0.401384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416607 0.000000 3 C 2.389847 1.371836 0.000000 4 C 2.835479 2.450818 1.391900 0.000000 5 C 4.229060 3.702722 2.414232 1.394563 0.000000 6 C 5.063351 4.185458 2.816536 2.429874 1.392784 7 C 4.803233 3.630707 2.414827 2.775232 2.394178 8 C 3.646396 2.348201 1.395919 2.401858 2.767493 9 H 3.948938 2.535155 2.138831 3.377857 3.850514 10 H 5.750664 4.484649 3.392682 3.860078 3.380960 11 N 6.445262 5.591640 4.223303 3.720510 2.440400 12 H 6.797616 6.103917 4.739311 3.981790 2.601982 13 H 7.053009 6.069629 4.735307 4.450955 3.274275 14 H 4.874353 4.586378 3.390247 2.142508 1.084947 15 H 2.550103 2.743217 2.158900 1.081170 2.137073 16 H 1.088285 2.010765 3.266375 3.899824 5.287702 17 H 1.095197 2.084247 2.717682 2.825600 4.158523 18 H 1.095145 2.084065 2.713949 2.823809 4.155455 6 7 8 9 10 6 C 0.000000 7 C 1.400726 0.000000 8 C 2.423850 1.383938 0.000000 9 H 3.407516 2.148797 1.083058 0.000000 10 H 2.154070 1.084916 2.136828 2.468838 0.000000 11 N 1.407849 2.440890 3.709909 4.587052 2.669285 12 H 2.040405 3.281507 4.446798 5.392921 3.613106 13 H 2.040105 2.602447 3.969742 4.687082 2.435078 14 H 2.147504 3.382616 3.852362 4.935343 4.285152 15 H 3.396371 3.856111 3.392459 4.283709 4.941003 16 H 6.039362 5.626761 4.358537 4.423470 6.495218 17 H 5.119732 5.038515 4.018726 4.448883 6.028037 18 H 5.114864 5.031711 4.012705 4.442685 6.018386 11 12 13 14 15 11 N 0.000000 12 H 1.010671 0.000000 13 H 1.010706 1.659661 0.000000 14 H 2.672792 2.434040 3.608554 0.000000 15 H 4.575660 4.670371 5.377261 2.442128 0.000000 16 H 7.436990 7.835574 7.993459 5.960476 3.630562 17 H 6.457050 6.672067 7.072897 4.671463 2.344130 18 H 6.433389 6.748995 7.149690 4.667697 2.347088 16 17 18 16 H 0.000000 17 H 1.780053 0.000000 18 H 1.780196 1.785902 0.000000 Stoichiometry C7H9NO Framework group C1[X(C7H9NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.203249 -0.498006 0.002735 2 8 0 2.283037 0.579007 0.008170 3 6 0 0.943958 0.281077 0.001835 4 6 0 0.413617 -1.005824 -0.001333 5 6 0 -0.968390 -1.192483 -0.005954 6 6 0 -1.845231 -0.110358 -0.007139 7 6 0 -1.297732 1.178935 -0.006358 8 6 0 0.072700 1.371716 -0.000367 9 1 0 0.489957 2.371168 0.002410 10 1 0 -1.956615 2.040815 -0.015266 11 7 0 -3.238444 -0.299686 -0.078904 12 1 0 -3.553319 -1.185799 0.291384 13 1 0 -3.777573 0.458455 0.316177 14 1 0 -1.363140 -2.203041 -0.013391 15 1 0 1.056796 -1.874872 0.000896 16 1 0 4.193790 -0.047241 0.004670 17 1 0 3.091328 -1.126368 0.892730 18 1 0 3.090563 -1.117710 -0.893151 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8908046 0.9877555 0.8268191 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 315 symmetry adapted cartesian basis functions of A symmetry. There are 297 symmetry adapted basis functions of A symmetry. 297 basis functions, 450 primitive gaussians, 315 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.3099978132 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 3.203249 -0.498006 0.002735 2 O 2 1.7500 1.100 2.283037 0.579007 0.008170 3 C 3 1.9255 1.100 0.943958 0.281077 0.001835 4 C 4 1.9255 1.100 0.413617 -1.005824 -0.001333 5 C 5 1.9255 1.100 -0.968390 -1.192483 -0.005954 6 C 6 1.9255 1.100 -1.845231 -0.110358 -0.007139 7 C 7 1.9255 1.100 -1.297732 1.178935 -0.006358 8 C 8 1.9255 1.100 0.072700 1.371716 -0.000367 9 H 9 1.4430 1.100 0.489957 2.371168 0.002410 10 H 10 1.4430 1.100 -1.956615 2.040815 -0.015266 11 N 11 1.8300 1.100 -3.238444 -0.299686 -0.078904 12 H 12 1.4430 1.100 -3.553319 -1.185799 0.291384 13 H 13 1.4430 1.100 -3.777573 0.458455 0.316177 14 H 14 1.4430 1.100 -1.363140 -2.203041 -0.013391 15 H 15 1.4430 1.100 1.056796 -1.874872 0.000896 16 H 16 1.4430 1.100 4.193790 -0.047241 0.004670 17 H 17 1.4430 1.100 3.091328 -1.126368 0.892730 18 H 18 1.4430 1.100 3.090563 -1.117710 -0.893151 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 297 RedAO= T EigKep= 1.85D-06 NBF= 297 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 297 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6597867. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 943. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1196 587. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 1387 296. Error on total polarization charges = 0.00987 SCF Done: E(RB3LYP) = -402.255049944 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15104 -14.31681 -10.22471 -10.21958 -10.20806 Alpha occ. eigenvalues -- -10.17232 -10.17064 -10.16986 -10.16957 -1.06423 Alpha occ. eigenvalues -- -0.91855 -0.84197 -0.75482 -0.74258 -0.68929 Alpha occ. eigenvalues -- -0.62187 -0.59238 -0.53875 -0.51835 -0.50479 Alpha occ. eigenvalues -- -0.46845 -0.46193 -0.44944 -0.42677 -0.41095 Alpha occ. eigenvalues -- -0.40151 -0.38788 -0.36213 -0.34788 -0.33121 Alpha occ. eigenvalues -- -0.28706 -0.25835 -0.19813 Alpha virt. eigenvalues -- -0.01693 0.00078 0.00884 0.01231 0.02201 Alpha virt. eigenvalues -- 0.03200 0.03578 0.04860 0.05010 0.06702 Alpha virt. eigenvalues -- 0.07462 0.07577 0.08500 0.08768 0.10367 Alpha virt. eigenvalues -- 0.10698 0.11756 0.12498 0.13477 0.13825 Alpha virt. eigenvalues -- 0.14047 0.14648 0.15417 0.15709 0.16236 Alpha virt. eigenvalues -- 0.16771 0.17332 0.18668 0.19115 0.19517 Alpha virt. eigenvalues -- 0.20248 0.20753 0.20914 0.21189 0.21826 Alpha virt. eigenvalues -- 0.22317 0.22587 0.22932 0.23741 0.24401 Alpha virt. eigenvalues -- 0.25057 0.26017 0.27299 0.27975 0.28546 Alpha virt. eigenvalues -- 0.28854 0.29178 0.29346 0.33381 0.33504 Alpha virt. eigenvalues -- 0.34478 0.35558 0.36991 0.38073 0.40134 Alpha virt. eigenvalues -- 0.42736 0.46914 0.48182 0.50197 0.50681 Alpha virt. eigenvalues -- 0.51819 0.52742 0.53081 0.53264 0.53432 Alpha virt. eigenvalues -- 0.55287 0.56034 0.57250 0.58551 0.59138 Alpha virt. eigenvalues -- 0.59904 0.60407 0.62042 0.63718 0.64380 Alpha virt. eigenvalues -- 0.65192 0.65636 0.67084 0.67866 0.68886 Alpha virt. eigenvalues -- 0.70214 0.70729 0.72484 0.73254 0.75046 Alpha virt. eigenvalues -- 0.75965 0.76112 0.77307 0.79209 0.80723 Alpha virt. eigenvalues -- 0.82459 0.82623 0.82885 0.83202 0.84302 Alpha virt. eigenvalues -- 0.85036 0.85618 0.86865 0.87829 0.88381 Alpha virt. eigenvalues -- 0.89819 0.91976 0.98012 0.99507 1.00763 Alpha virt. eigenvalues -- 1.04324 1.05786 1.09014 1.12523 1.14833 Alpha virt. eigenvalues -- 1.15105 1.16776 1.17386 1.18203 1.21782 Alpha virt. eigenvalues -- 1.22831 1.24743 1.27529 1.29438 1.30809 Alpha virt. eigenvalues -- 1.32315 1.34586 1.35495 1.36756 1.37395 Alpha virt. eigenvalues -- 1.39434 1.42480 1.43697 1.44415 1.46640 Alpha virt. eigenvalues -- 1.49278 1.52396 1.55094 1.55955 1.58481 Alpha virt. eigenvalues -- 1.62115 1.64462 1.65881 1.68975 1.70184 Alpha virt. eigenvalues -- 1.74014 1.75406 1.78588 1.80307 1.83708 Alpha virt. eigenvalues -- 1.86715 1.88531 1.90240 1.92767 1.94576 Alpha virt. eigenvalues -- 1.98900 2.01606 2.03933 2.14344 2.16524 Alpha virt. eigenvalues -- 2.17347 2.20703 2.22930 2.25140 2.28098 Alpha virt. eigenvalues -- 2.31697 2.33138 2.37132 2.39778 2.39895 Alpha virt. eigenvalues -- 2.49565 2.50013 2.55131 2.60429 2.60502 Alpha virt. eigenvalues -- 2.62996 2.64288 2.65035 2.66805 2.72695 Alpha virt. eigenvalues -- 2.75182 2.77075 2.78076 2.79693 2.81864 Alpha virt. eigenvalues -- 2.83141 2.85309 2.87038 2.90383 2.94043 Alpha virt. eigenvalues -- 2.97453 3.03165 3.05591 3.10041 3.10389 Alpha virt. eigenvalues -- 3.11482 3.12504 3.15438 3.19231 3.20385 Alpha virt. eigenvalues -- 3.27869 3.28111 3.30345 3.31684 3.32238 Alpha virt. eigenvalues -- 3.34365 3.35222 3.37693 3.41706 3.42191 Alpha virt. eigenvalues -- 3.43296 3.46544 3.48083 3.50035 3.53246 Alpha virt. eigenvalues -- 3.57928 3.58959 3.60541 3.60912 3.62081 Alpha virt. eigenvalues -- 3.63530 3.66985 3.67920 3.75508 3.78136 Alpha virt. eigenvalues -- 3.78356 3.82553 3.82728 3.88551 3.92736 Alpha virt. eigenvalues -- 3.95391 3.96237 3.96743 4.00089 4.04718 Alpha virt. eigenvalues -- 4.06710 4.13450 4.17223 4.25027 4.33714 Alpha virt. eigenvalues -- 4.53996 4.55761 4.75624 4.82329 4.86097 Alpha virt. eigenvalues -- 5.00455 5.02805 5.04180 5.10264 5.11015 Alpha virt. eigenvalues -- 5.27398 5.36164 5.36857 5.51106 5.89855 Alpha virt. eigenvalues -- 6.98946 7.04244 7.08744 7.45081 7.52073 Alpha virt. eigenvalues -- 23.67635 23.99867 24.01518 24.03178 24.11404 Alpha virt. eigenvalues -- 24.14258 24.16666 35.71558 50.05452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.868885 0.196963 -0.099633 -0.194076 -0.005856 -0.016932 2 O 0.196963 8.467210 0.481054 0.031579 0.080967 -0.047153 3 C -0.099633 0.481054 6.030885 -0.004807 0.018601 -0.588071 4 C -0.194076 0.031579 -0.004807 6.953722 -0.314030 0.224029 5 C -0.005856 0.080967 0.018601 -0.314030 6.652332 0.073604 6 C -0.016932 -0.047153 -0.588071 0.224029 0.073604 5.522468 7 C 0.045753 0.036097 0.150464 -0.702560 0.421366 -0.042196 8 C 0.113339 -0.646846 -0.102567 -0.604700 -0.858625 0.527568 9 H -0.000426 0.005711 -0.072795 0.046573 -0.013455 0.034195 10 H 0.000104 -0.000502 0.035089 -0.009826 -0.004036 -0.131513 11 N 0.001235 0.000685 0.006597 0.065256 -0.122870 0.201482 12 H -0.000001 -0.000018 0.002220 -0.001483 -0.043914 -0.019878 13 H 0.000007 -0.000014 0.002988 -0.008066 0.048190 -0.020141 14 H 0.000336 -0.000465 0.017551 -0.021370 0.461616 -0.109195 15 H 0.001578 -0.007727 -0.139940 0.484261 -0.046978 0.047423 16 H 0.403976 -0.051544 0.024857 -0.014063 -0.002042 0.000010 17 H 0.418519 -0.034440 -0.049726 0.025406 0.018222 -0.000096 18 H 0.412995 -0.035137 -0.037249 0.030983 0.005346 0.002178 7 8 9 10 11 12 1 C 0.045753 0.113339 -0.000426 0.000104 0.001235 -0.000001 2 O 0.036097 -0.646846 0.005711 -0.000502 0.000685 -0.000018 3 C 0.150464 -0.102567 -0.072795 0.035089 0.006597 0.002220 4 C -0.702560 -0.604700 0.046573 -0.009826 0.065256 -0.001483 5 C 0.421366 -0.858625 -0.013455 -0.004036 -0.122870 -0.043914 6 C -0.042196 0.527568 0.034195 -0.131513 0.201482 -0.019878 7 C 6.406552 -0.507358 -0.107724 0.472796 -0.099815 0.048391 8 C -0.507358 7.941820 0.454733 -0.023699 0.020984 -0.006607 9 H -0.107724 0.454733 0.565487 -0.006646 -0.000860 0.000029 10 H 0.472796 -0.023699 -0.006646 0.583910 -0.005619 -0.000150 11 N -0.099815 0.020984 -0.000860 -0.005619 6.747163 0.364825 12 H 0.048391 -0.006607 0.000029 -0.000150 0.364825 0.455299 13 H -0.036851 -0.006694 -0.000036 0.005890 0.364971 -0.035769 14 H 0.010147 -0.021119 0.000096 -0.000414 -0.006449 0.006027 15 H -0.009234 0.008914 -0.000390 0.000102 -0.001028 -0.000032 16 H 0.000122 0.008143 -0.000070 -0.000001 -0.000001 -0.000000 17 H 0.002198 -0.005856 0.000102 -0.000002 0.000027 0.000001 18 H -0.004437 -0.001046 0.000091 0.000000 -0.000015 -0.000001 13 14 15 16 17 18 1 C 0.000007 0.000336 0.001578 0.403976 0.418519 0.412995 2 O -0.000014 -0.000465 -0.007727 -0.051544 -0.034440 -0.035137 3 C 0.002988 0.017551 -0.139940 0.024857 -0.049726 -0.037249 4 C -0.008066 -0.021370 0.484261 -0.014063 0.025406 0.030983 5 C 0.048190 0.461616 -0.046978 -0.002042 0.018222 0.005346 6 C -0.020141 -0.109195 0.047423 0.000010 -0.000096 0.002178 7 C -0.036851 0.010147 -0.009234 0.000122 0.002198 -0.004437 8 C -0.006694 -0.021119 0.008914 0.008143 -0.005856 -0.001046 9 H -0.000036 0.000096 -0.000390 -0.000070 0.000102 0.000091 10 H 0.005890 -0.000414 0.000102 -0.000001 -0.000002 0.000000 11 N 0.364971 -0.006449 -0.001028 -0.000001 0.000027 -0.000015 12 H -0.035769 0.006027 -0.000032 -0.000000 0.000001 -0.000001 13 H 0.455221 -0.000156 0.000033 0.000000 0.000000 -0.000000 14 H -0.000156 0.587937 -0.006601 -0.000002 0.000036 0.000055 15 H 0.000033 -0.006601 0.576893 0.000206 -0.001253 -0.001320 16 H 0.000000 -0.000002 0.000206 0.547310 -0.027839 -0.027259 17 H 0.000000 0.000036 -0.001253 -0.027839 0.573888 -0.051542 18 H -0.000000 0.000055 -0.001320 -0.027259 -0.051542 0.572949 Mulliken charges: 1 1 C -0.146765 2 O -0.476419 3 C 0.324480 4 C 0.013172 5 C -0.368437 6 C 0.342219 7 C -0.083710 8 C -0.290385 9 H 0.095386 10 H 0.084515 11 N -0.536568 12 H 0.231060 13 H 0.230427 14 H 0.081972 15 H 0.095094 16 H 0.138196 17 H 0.132355 18 H 0.133408 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.257194 2 O -0.476419 3 C 0.324480 4 C 0.108266 5 C -0.286465 6 C 0.342219 7 C 0.000804 8 C -0.194998 11 N -0.075081 Electronic spatial extent (au): = 1374.4900 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5670 Y= -1.4193 Z= 1.1539 Tot= 1.9150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8464 YY= -49.0128 ZZ= -58.6067 XY= -3.7430 XZ= -4.7908 YZ= -0.4521 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3089 YY= 1.1425 ZZ= -8.4514 XY= -3.7430 XZ= -4.7908 YZ= -0.4521 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8199 YYY= -0.3454 ZZZ= 1.0105 XYY= -8.3009 XXY= -10.0305 XXZ= 18.6369 XZZ= 7.0550 YZZ= -0.2329 YYZ= 0.8745 XYZ= 1.6007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1190.3829 YYYY= -327.0519 ZZZZ= -76.0812 XXXY= -17.5631 XXXZ= -73.5239 YYYX= 10.1811 YYYZ= -1.0934 ZZZX= -4.4691 ZZZY= -0.4089 XXYY= -264.3475 XXZZ= -263.5881 YYZZ= -78.5446 XXYZ= -5.9004 YYXZ= -3.8839 ZZXY= -0.7622 N-N= 4.243099978132D+02 E-N=-1.786042246760D+03 KE= 4.005984617016D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054399 0.000006706 -0.002169337 2 8 -0.000254868 -0.000000015 0.001386473 3 6 0.000131317 0.000009321 0.000256442 4 6 -0.000036974 -0.000001239 -0.000500373 5 6 0.000256418 -0.000023509 -0.000574052 6 6 0.000885103 -0.000025732 0.000764375 7 6 -0.000132265 -0.000044858 0.000796886 8 6 -0.000251875 -0.000008666 -0.000239570 9 1 -0.000032005 -0.000002679 0.000289783 10 1 0.000029095 0.000084756 -0.000070521 11 7 -0.000612794 -0.000533669 -0.000373680 12 1 0.000234167 0.000249745 -0.000062623 13 1 0.000063733 0.000237535 0.000233024 14 1 -0.000097036 0.000055607 0.000035065 15 1 -0.000023199 -0.000000276 0.000008524 16 1 0.000127072 -0.000000037 -0.000081889 17 1 -0.000113290 -0.000217165 0.000150412 18 1 -0.000118202 0.000214175 0.000151061 ------------------------------------------------------------------- Cartesian Forces: Max 0.002169337 RMS 0.000449426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001953139 RMS 0.000299250 Search for a local minimum. Step number 1 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01472 0.01588 0.01970 0.02064 0.02127 Eigenvalues --- 0.02152 0.02171 0.02173 0.02182 0.02188 Eigenvalues --- 0.02211 0.02239 0.04646 0.10051 0.10650 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22961 0.23992 0.24954 0.25000 0.25000 Eigenvalues --- 0.34219 0.34225 0.35012 0.35403 0.35407 Eigenvalues --- 0.35627 0.35853 0.42300 0.42536 0.42975 Eigenvalues --- 0.44344 0.45855 0.45860 0.46021 0.46553 Eigenvalues --- 0.46796 0.47904 0.50625 RFO step: Lambda=-1.87717256D-05 EMin= 1.47209566D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00197241 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67700 0.00195 0.00000 0.00454 0.00454 2.68154 R2 2.05656 -0.00010 0.00000 -0.00029 -0.00029 2.05627 R3 2.06962 -0.00028 0.00000 -0.00082 -0.00082 2.06880 R4 2.06952 -0.00028 0.00000 -0.00083 -0.00083 2.06870 R5 2.59239 0.00063 0.00000 0.00124 0.00124 2.59363 R6 2.63031 0.00028 0.00000 0.00056 0.00056 2.63087 R7 2.63790 0.00055 0.00000 0.00118 0.00118 2.63908 R8 2.63534 0.00035 0.00000 0.00072 0.00072 2.63607 R9 2.04312 -0.00001 0.00000 -0.00003 -0.00003 2.04309 R10 2.63198 0.00078 0.00000 0.00169 0.00169 2.63367 R11 2.05025 -0.00010 0.00000 -0.00029 -0.00029 2.04996 R12 2.64699 0.00053 0.00000 0.00119 0.00119 2.64817 R13 2.66045 -0.00037 0.00000 -0.00084 -0.00084 2.65961 R14 2.61526 0.00058 0.00000 0.00123 0.00123 2.61649 R15 2.05019 -0.00007 0.00000 -0.00021 -0.00021 2.04999 R16 2.04668 0.00016 0.00000 0.00045 0.00045 2.04713 R17 1.90989 0.00031 0.00000 0.00068 0.00068 1.91057 R18 1.90996 0.00030 0.00000 0.00066 0.00066 1.91062 A1 1.85077 0.00021 0.00000 0.00146 0.00146 1.85223 A2 1.94626 -0.00010 0.00000 -0.00067 -0.00067 1.94559 A3 1.94605 -0.00010 0.00000 -0.00067 -0.00067 1.94539 A4 1.90627 -0.00002 0.00000 -0.00002 -0.00002 1.90625 A5 1.90656 -0.00002 0.00000 -0.00003 -0.00003 1.90653 A6 1.90668 0.00003 0.00000 -0.00002 -0.00002 1.90666 A7 2.05889 0.00007 0.00000 0.00029 0.00029 2.05919 A8 2.18062 -0.00036 0.00000 -0.00141 -0.00141 2.17922 A9 2.02592 0.00037 0.00000 0.00151 0.00151 2.02743 A10 2.07665 -0.00000 0.00000 -0.00011 -0.00011 2.07654 A11 2.09595 0.00000 0.00000 -0.00012 -0.00012 2.09583 A12 2.11355 -0.00002 0.00000 -0.00008 -0.00008 2.11347 A13 2.07368 0.00002 0.00000 0.00020 0.00020 2.07388 A14 2.11753 0.00011 0.00000 0.00046 0.00046 2.11799 A15 2.07746 -0.00007 0.00000 -0.00032 -0.00032 2.07714 A16 2.08819 -0.00004 0.00000 -0.00014 -0.00014 2.08805 A17 2.05903 -0.00010 0.00000 -0.00033 -0.00033 2.05870 A18 2.11598 0.00004 0.00000 0.00014 0.00014 2.11612 A19 2.10670 0.00007 0.00000 0.00024 0.00024 2.10694 A20 2.11212 -0.00011 0.00000 -0.00038 -0.00038 2.11174 A21 2.08729 0.00003 0.00000 0.00004 0.00004 2.08733 A22 2.08376 0.00008 0.00000 0.00035 0.00035 2.08411 A23 2.10508 0.00011 0.00000 0.00048 0.00048 2.10556 A24 2.07206 0.00020 0.00000 0.00132 0.00132 2.07337 A25 2.10605 -0.00030 0.00000 -0.00179 -0.00179 2.10425 A26 1.99056 -0.00003 0.00000 -0.00084 -0.00084 1.98972 A27 1.99004 0.00002 0.00000 -0.00057 -0.00057 1.98947 A28 1.92651 -0.00012 0.00000 -0.00181 -0.00181 1.92470 D1 3.13728 -0.00000 0.00000 0.00003 0.00003 3.13731 D2 -1.07271 0.00005 0.00000 0.00053 0.00053 -1.07217 D3 1.06384 -0.00005 0.00000 -0.00045 -0.00045 1.06339 D4 0.00725 -0.00000 0.00000 -0.00002 -0.00002 0.00722 D5 -3.13530 -0.00001 0.00000 -0.00061 -0.00061 -3.13591 D6 3.14006 -0.00001 0.00000 -0.00027 -0.00027 3.13979 D7 -0.00026 0.00000 0.00000 0.00009 0.00009 -0.00018 D8 -0.00055 0.00001 0.00000 0.00033 0.00033 -0.00023 D9 -3.14088 0.00001 0.00000 0.00068 0.00068 -3.14019 D10 -3.14132 0.00001 0.00000 0.00040 0.00040 -3.14092 D11 0.00058 -0.00000 0.00000 -0.00021 -0.00021 0.00037 D12 -0.00062 -0.00000 0.00000 -0.00015 -0.00015 -0.00077 D13 3.14128 -0.00002 0.00000 -0.00076 -0.00076 3.14052 D14 -0.00031 0.00000 0.00000 0.00016 0.00016 -0.00015 D15 3.13630 0.00003 0.00000 0.00122 0.00122 3.13752 D16 3.14004 -0.00000 0.00000 -0.00019 -0.00019 3.13985 D17 -0.00653 0.00002 0.00000 0.00087 0.00087 -0.00567 D18 0.00228 -0.00002 0.00000 -0.00081 -0.00081 0.00147 D19 3.08582 0.00001 0.00000 0.00026 0.00026 3.08608 D20 -3.13430 -0.00004 0.00000 -0.00187 -0.00187 -3.13617 D21 -0.05076 -0.00002 0.00000 -0.00080 -0.00080 -0.05157 D22 -0.00346 0.00002 0.00000 0.00099 0.00099 -0.00247 D23 3.13309 0.00005 0.00000 0.00232 0.00232 3.13542 D24 -3.08732 -0.00000 0.00000 -0.00007 -0.00007 -3.08739 D25 0.04923 0.00003 0.00000 0.00127 0.00126 0.05049 D26 0.46839 0.00009 0.00000 0.00166 0.00166 0.47004 D27 2.70338 -0.00009 0.00000 -0.00222 -0.00222 2.70116 D28 -2.73284 0.00010 0.00000 0.00273 0.00273 -2.73011 D29 -0.49785 -0.00008 0.00000 -0.00114 -0.00114 -0.49899 D30 0.00268 -0.00001 0.00000 -0.00052 -0.00052 0.00216 D31 -3.13923 0.00000 0.00000 0.00010 0.00010 -3.13913 D32 -3.13388 -0.00004 0.00000 -0.00185 -0.00185 -3.13573 D33 0.00740 -0.00003 0.00000 -0.00123 -0.00123 0.00617 Item Value Threshold Converged? Maximum Force 0.001953 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.009015 0.001800 NO RMS Displacement 0.001972 0.001200 NO Predicted change in Energy=-9.384816D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000161 0.000291 -0.002658 2 8 0 -0.001014 -0.000334 1.416354 3 6 0 1.210633 -0.000743 2.061061 4 6 0 2.449719 0.007660 1.426384 5 6 0 3.622328 0.008543 2.181938 6 6 0 3.587248 0.001314 3.575154 7 6 0 2.333284 -0.008742 4.200665 8 6 0 1.165458 -0.008481 3.456849 9 1 0 0.199739 -0.013995 3.947651 10 1 0 2.274968 -0.020360 5.283842 11 7 0 4.770171 -0.064551 4.334852 12 1 0 5.581491 0.315576 3.866406 13 1 0 4.685232 0.328153 5.262645 14 1 0 4.578415 0.011280 1.669425 15 1 0 2.524562 0.015096 0.347849 16 1 0 -1.045294 -0.003943 -0.305501 17 1 0 0.487365 0.895140 -0.402739 18 1 0 0.495037 -0.890021 -0.403295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419012 0.000000 3 C 2.392688 1.372492 0.000000 4 C 2.836217 2.450766 1.392199 0.000000 5 C 4.230242 3.703350 2.414740 1.394946 0.000000 6 C 5.066581 4.187606 2.817939 2.431301 1.393677 7 C 4.807595 3.633374 2.416261 2.776772 2.395245 8 C 3.650607 2.350392 1.396541 2.402577 2.768014 9 H 3.955389 2.539282 2.140398 3.379299 3.851281 10 H 5.755321 4.487533 3.394040 3.861515 3.382015 11 N 6.447811 5.593385 4.224276 3.721411 2.440886 12 H 6.798816 6.104663 4.739592 3.982024 2.601927 13 H 7.055764 6.071471 4.736153 4.451643 3.274549 14 H 4.874355 4.586431 3.390498 2.142529 1.084794 15 H 2.548979 2.742348 2.159110 1.081155 2.137526 16 H 1.088134 2.013782 3.269531 3.900599 5.289064 17 H 1.094761 2.085543 2.719565 2.825623 4.158678 18 H 1.094709 2.085362 2.715869 2.823888 4.155815 6 7 8 9 10 6 C 0.000000 7 C 1.401354 0.000000 8 C 2.424698 1.384587 0.000000 9 H 3.407962 2.148501 1.083295 0.000000 10 H 2.154568 1.084807 2.137535 2.468202 0.000000 11 N 1.407404 2.441217 3.710524 4.587083 2.669939 12 H 2.039753 3.281427 4.446808 5.392446 3.613180 13 H 2.039612 2.602491 3.970269 4.686782 2.435423 14 H 2.148096 3.383518 3.852734 4.935966 4.286127 15 H 3.397792 3.857636 3.393170 4.285350 4.942427 16 H 6.043174 5.632082 4.363797 4.431649 6.501166 17 H 5.121703 5.041404 4.021538 4.453667 6.030827 18 H 5.117061 5.035103 4.015880 4.448073 6.022292 11 12 13 14 15 11 N 0.000000 12 H 1.011028 0.000000 13 H 1.011054 1.659192 0.000000 14 H 2.673392 2.434232 3.608746 0.000000 15 H 4.576604 4.670691 5.377892 2.442313 0.000000 16 H 7.440173 7.837167 7.997091 5.960425 3.629200 17 H 6.458189 6.671703 7.073906 4.670307 2.342654 18 H 6.434922 6.749506 7.151543 4.667172 2.345725 16 17 18 16 H 0.000000 17 H 1.779564 0.000000 18 H 1.779696 1.785178 0.000000 Stoichiometry C7H9NO Framework group C1[X(C7H9NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.205317 -0.499118 0.003112 2 8 0 2.283823 0.579966 0.008038 3 6 0 0.943941 0.282633 0.001432 4 6 0 0.414584 -1.004997 -0.001558 5 6 0 -0.967665 -1.192723 -0.006157 6 6 0 -1.846362 -0.110953 -0.007690 7 6 0 -1.299735 1.179391 -0.006282 8 6 0 0.071248 1.372922 -0.000527 9 1 0 0.486318 2.373538 0.002824 10 1 0 -1.959279 2.040646 -0.013248 11 7 0 -3.238947 -0.301721 -0.079093 12 1 0 -3.552291 -1.187879 0.293355 13 1 0 -3.778464 0.455643 0.317834 14 1 0 -1.361298 -2.203561 -0.012300 15 1 0 1.058563 -1.873432 0.001126 16 1 0 4.196493 -0.050118 0.005213 17 1 0 3.092142 -1.126843 0.892861 18 1 0 3.091899 -1.118605 -0.892298 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8854394 0.9869693 0.8261180 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 315 symmetry adapted cartesian basis functions of A symmetry. There are 297 symmetry adapted basis functions of A symmetry. 297 basis functions, 450 primitive gaussians, 315 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.1362775432 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 3.205317 -0.499118 0.003112 2 O 2 1.7500 1.100 2.283823 0.579966 0.008038 3 C 3 1.9255 1.100 0.943941 0.282633 0.001432 4 C 4 1.9255 1.100 0.414584 -1.004997 -0.001558 5 C 5 1.9255 1.100 -0.967665 -1.192723 -0.006157 6 C 6 1.9255 1.100 -1.846362 -0.110953 -0.007690 7 C 7 1.9255 1.100 -1.299735 1.179391 -0.006282 8 C 8 1.9255 1.100 0.071248 1.372922 -0.000527 9 H 9 1.4430 1.100 0.486318 2.373538 0.002824 10 H 10 1.4430 1.100 -1.959279 2.040646 -0.013248 11 N 11 1.8300 1.100 -3.238947 -0.301721 -0.079093 12 H 12 1.4430 1.100 -3.552291 -1.187879 0.293355 13 H 13 1.4430 1.100 -3.778464 0.455643 0.317834 14 H 14 1.4430 1.100 -1.361298 -2.203561 -0.012300 15 H 15 1.4430 1.100 1.058563 -1.873432 0.001126 16 H 16 1.4430 1.100 4.196493 -0.050118 0.005213 17 H 17 1.4430 1.100 3.092142 -1.126843 0.892861 18 H 18 1.4430 1.100 3.091899 -1.118605 -0.892298 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 297 RedAO= T EigKep= 1.86D-06 NBF= 297 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 297 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384989/Gau-75988.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000001 -0.000000 -0.000180 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6606768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 395. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 1115 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 395. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1466 749. Error on total polarization charges = 0.00988 SCF Done: E(RB3LYP) = -402.255060360 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204422 0.000003509 -0.000866200 2 8 -0.000228055 -0.000016142 0.000542593 3 6 0.000088937 0.000012336 0.000069443 4 6 0.000097713 -0.000002907 0.000059254 5 6 -0.000073148 -0.000024063 -0.000095168 6 6 0.000069430 0.000061557 0.000117098 7 6 0.000015119 -0.000025412 -0.000022346 8 6 -0.000133671 0.000010334 -0.000278827 9 1 0.000034285 0.000001206 0.000067104 10 1 -0.000010792 0.000017381 -0.000026639 11 7 -0.000120322 -0.000198460 -0.000117451 12 1 0.000061949 0.000080710 0.000015258 13 1 0.000036435 0.000075103 0.000046177 14 1 0.000008396 0.000007803 0.000011761 15 1 0.000006198 -0.000000662 0.000026804 16 1 0.000007525 -0.000000072 0.000192426 17 1 -0.000031328 -0.000023602 0.000129365 18 1 -0.000033093 0.000021382 0.000129350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866200 RMS 0.000164877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000418300 RMS 0.000078005 Search for a local minimum. Step number 2 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.04D-05 DEPred=-9.38D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 9.51D-03 DXNew= 5.0454D-01 2.8520D-02 Trust test= 1.11D+00 RLast= 9.51D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01472 0.01587 0.01978 0.02064 0.02112 Eigenvalues --- 0.02152 0.02168 0.02173 0.02180 0.02188 Eigenvalues --- 0.02213 0.02237 0.04481 0.10136 0.10644 Eigenvalues --- 0.14814 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16759 0.22126 Eigenvalues --- 0.22953 0.23891 0.24601 0.24959 0.26209 Eigenvalues --- 0.33322 0.34222 0.34915 0.35382 0.35415 Eigenvalues --- 0.35650 0.35838 0.37659 0.42318 0.42588 Eigenvalues --- 0.44331 0.45751 0.45857 0.46209 0.46716 Eigenvalues --- 0.47599 0.49568 0.52035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.47022779D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26585 -0.26585 Iteration 1 RMS(Cart)= 0.00052474 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68154 0.00042 0.00121 0.00042 0.00163 2.68317 R2 2.05627 -0.00006 -0.00008 -0.00015 -0.00023 2.05604 R3 2.06880 -0.00008 -0.00022 -0.00014 -0.00036 2.06844 R4 2.06870 -0.00008 -0.00022 -0.00014 -0.00036 2.06834 R5 2.59363 0.00001 0.00033 -0.00016 0.00017 2.59380 R6 2.63087 0.00004 0.00015 0.00001 0.00016 2.63104 R7 2.63908 -0.00020 0.00031 -0.00068 -0.00036 2.63872 R8 2.63607 -0.00008 0.00019 -0.00030 -0.00011 2.63596 R9 2.04309 -0.00003 -0.00001 -0.00008 -0.00009 2.04300 R10 2.63367 0.00001 0.00045 -0.00022 0.00023 2.63390 R11 2.04996 0.00000 -0.00008 0.00005 -0.00003 2.04994 R12 2.64817 0.00000 0.00032 -0.00016 0.00015 2.64833 R13 2.65961 -0.00005 -0.00022 0.00000 -0.00022 2.65939 R14 2.61649 0.00003 0.00033 -0.00011 0.00022 2.61671 R15 2.04999 -0.00003 -0.00005 -0.00005 -0.00011 2.04988 R16 2.04713 -0.00000 0.00012 -0.00007 0.00005 2.04718 R17 1.91057 0.00007 0.00018 0.00008 0.00026 1.91082 R18 1.91062 0.00007 0.00017 0.00007 0.00025 1.91086 A1 1.85223 -0.00024 0.00039 -0.00198 -0.00159 1.85064 A2 1.94559 -0.00008 -0.00018 -0.00045 -0.00062 1.94496 A3 1.94539 -0.00008 -0.00018 -0.00043 -0.00061 1.94477 A4 1.90625 0.00013 -0.00000 0.00085 0.00084 1.90709 A5 1.90653 0.00013 -0.00001 0.00084 0.00083 1.90736 A6 1.90666 0.00014 -0.00001 0.00115 0.00114 1.90780 A7 2.05919 -0.00022 0.00008 -0.00105 -0.00097 2.05822 A8 2.17922 0.00007 -0.00037 0.00054 0.00017 2.17939 A9 2.02743 -0.00008 0.00040 -0.00057 -0.00017 2.02726 A10 2.07654 0.00001 -0.00003 0.00003 -0.00000 2.07654 A11 2.09583 0.00003 -0.00003 0.00016 0.00012 2.09596 A12 2.11347 -0.00001 -0.00002 0.00001 -0.00002 2.11346 A13 2.07388 -0.00002 0.00005 -0.00016 -0.00011 2.07377 A14 2.11799 -0.00001 0.00012 -0.00012 0.00001 2.11800 A15 2.07714 0.00002 -0.00008 0.00018 0.00010 2.07723 A16 2.08805 -0.00001 -0.00004 -0.00006 -0.00010 2.08795 A17 2.05870 -0.00005 -0.00009 -0.00017 -0.00025 2.05845 A18 2.11612 -0.00001 0.00004 -0.00009 -0.00006 2.11606 A19 2.10694 0.00006 0.00006 0.00022 0.00028 2.10722 A20 2.11174 0.00004 -0.00010 0.00029 0.00019 2.11193 A21 2.08733 -0.00001 0.00001 -0.00003 -0.00002 2.08731 A22 2.08411 -0.00004 0.00009 -0.00026 -0.00017 2.08394 A23 2.10556 -0.00002 0.00013 -0.00019 -0.00006 2.10550 A24 2.07337 0.00009 0.00035 0.00040 0.00075 2.07412 A25 2.10425 -0.00007 -0.00048 -0.00021 -0.00069 2.10356 A26 1.98972 0.00002 -0.00022 -0.00004 -0.00027 1.98945 A27 1.98947 0.00001 -0.00015 -0.00014 -0.00029 1.98918 A28 1.92470 -0.00006 -0.00048 -0.00062 -0.00110 1.92360 D1 3.13731 0.00000 0.00001 0.00000 0.00001 3.13732 D2 -1.07217 -0.00003 0.00014 -0.00043 -0.00028 -1.07246 D3 1.06339 0.00003 -0.00012 0.00043 0.00031 1.06369 D4 0.00722 -0.00001 -0.00001 -0.00029 -0.00030 0.00693 D5 -3.13591 -0.00000 -0.00016 0.00001 -0.00015 -3.13605 D6 3.13979 0.00001 -0.00007 0.00043 0.00035 3.14014 D7 -0.00018 0.00001 0.00002 0.00024 0.00026 0.00009 D8 -0.00023 0.00000 0.00009 0.00011 0.00020 -0.00003 D9 -3.14019 0.00000 0.00018 -0.00007 0.00011 -3.14008 D10 -3.14092 -0.00001 0.00011 -0.00047 -0.00036 -3.14128 D11 0.00037 -0.00000 -0.00006 -0.00020 -0.00025 0.00012 D12 -0.00077 -0.00000 -0.00004 -0.00018 -0.00022 -0.00099 D13 3.14052 -0.00000 -0.00020 0.00009 -0.00011 3.14041 D14 -0.00015 -0.00000 0.00004 -0.00009 -0.00004 -0.00019 D15 3.13752 0.00000 0.00032 -0.00018 0.00014 3.13766 D16 3.13985 0.00000 -0.00005 0.00009 0.00004 3.13990 D17 -0.00567 0.00000 0.00023 -0.00000 0.00023 -0.00544 D18 0.00147 -0.00000 -0.00021 0.00012 -0.00010 0.00137 D19 3.08608 -0.00001 0.00007 -0.00070 -0.00063 3.08545 D20 -3.13617 -0.00000 -0.00050 0.00021 -0.00029 -3.13646 D21 -0.05157 -0.00001 -0.00021 -0.00060 -0.00081 -0.05238 D22 -0.00247 -0.00000 0.00026 -0.00018 0.00008 -0.00239 D23 3.13542 0.00000 0.00062 -0.00015 0.00047 3.13589 D24 -3.08739 0.00001 -0.00002 0.00064 0.00062 -3.08677 D25 0.05049 0.00002 0.00034 0.00067 0.00101 0.05150 D26 0.47004 0.00004 0.00044 0.00116 0.00160 0.47164 D27 2.70116 -0.00002 -0.00059 0.00012 -0.00047 2.70068 D28 -2.73011 0.00003 0.00073 0.00031 0.00104 -2.72907 D29 -0.49899 -0.00004 -0.00030 -0.00073 -0.00103 -0.50002 D30 0.00216 0.00000 -0.00014 0.00022 0.00008 0.00223 D31 -3.13913 -0.00000 0.00003 -0.00006 -0.00003 -3.13916 D32 -3.13573 -0.00000 -0.00049 0.00018 -0.00031 -3.13605 D33 0.00617 -0.00001 -0.00033 -0.00009 -0.00042 0.00575 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.001809 0.001800 NO RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-1.235021D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000447 0.000157 -0.003270 2 8 0 -0.001533 -0.000561 1.416603 3 6 0 1.210305 -0.000641 2.061140 4 6 0 2.449462 0.007842 1.426416 5 6 0 3.622123 0.008641 2.181783 6 6 0 3.587233 0.001299 3.575125 7 6 0 2.333123 -0.008662 4.200530 8 6 0 1.165147 -0.008298 3.456737 9 1 0 0.199776 -0.013769 3.948285 10 1 0 2.274704 -0.019919 5.283647 11 7 0 4.770166 -0.065400 4.334520 12 1 0 5.581303 0.315691 3.866248 13 1 0 4.685491 0.327775 5.262281 14 1 0 4.578177 0.011577 1.669242 15 1 0 2.524276 0.015322 0.347924 16 1 0 -1.044808 -0.004368 -0.305246 17 1 0 0.487797 0.895383 -0.402201 18 1 0 0.495994 -0.890190 -0.402881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419875 0.000000 3 C 2.392811 1.372581 0.000000 4 C 2.835795 2.451029 1.392285 0.000000 5 C 4.229783 3.703575 2.414851 1.394889 0.000000 6 C 5.066552 4.187895 2.818145 2.431362 1.393799 7 C 4.807639 3.633309 2.416149 2.776601 2.395236 8 C 3.650787 2.350181 1.396349 2.402484 2.768127 9 H 3.956603 2.539707 2.140714 3.379553 3.851427 10 H 5.755358 4.487278 3.393799 3.861288 3.381999 11 N 6.447553 5.593528 4.224342 3.721304 2.440853 12 H 6.798432 6.104820 4.739631 3.981957 2.601939 13 H 7.055707 6.071675 4.736252 4.451522 3.274457 14 H 4.873708 4.586689 3.390618 2.142523 1.084779 15 H 2.548191 2.742633 2.159139 1.081110 2.137370 16 H 1.088012 2.013257 3.268843 3.899837 5.288263 17 H 1.094571 2.085715 2.718993 2.824835 4.157797 18 H 1.094519 2.085545 2.715315 2.822910 4.154644 6 7 8 9 10 6 C 0.000000 7 C 1.401435 0.000000 8 C 2.424997 1.384701 0.000000 9 H 3.407982 2.148215 1.083323 0.000000 10 H 2.154584 1.084751 2.137488 2.467501 0.000000 11 N 1.407288 2.441382 3.710785 4.586972 2.670251 12 H 2.039585 3.281405 4.446921 5.392227 3.613205 13 H 2.039424 2.602718 3.970612 4.686671 2.435825 14 H 2.148131 3.383503 3.852831 4.936099 4.286130 15 H 3.397779 3.857420 3.393009 4.285644 4.942155 16 H 6.042609 5.631382 4.363076 4.431885 6.500395 17 H 5.121036 5.040600 4.020801 4.453789 6.029899 18 H 5.116155 5.034236 4.015240 4.448427 6.021444 11 12 13 14 15 11 N 0.000000 12 H 1.011164 0.000000 13 H 1.011185 1.658774 0.000000 14 H 2.673293 2.434252 3.608521 0.000000 15 H 4.576406 4.670572 5.377675 2.442213 0.000000 16 H 7.439428 7.836399 7.996500 5.959599 3.628413 17 H 6.457423 6.670794 7.073130 4.669389 2.341887 18 H 6.433646 6.748331 7.150481 4.665950 2.344693 16 17 18 16 H 0.000000 17 H 1.779840 0.000000 18 H 1.779968 1.785592 0.000000 Stoichiometry C7H9NO Framework group C1[X(C7H9NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.205114 -0.500051 0.002925 2 8 0 2.283939 0.580439 0.007769 3 6 0 0.944015 0.282875 0.001553 4 6 0 0.414610 -1.004828 -0.001293 5 6 0 -0.967561 -1.192703 -0.005916 6 6 0 -1.846463 -0.110944 -0.007565 7 6 0 -1.299632 1.179403 -0.006127 8 6 0 0.071453 1.373023 -0.000328 9 1 0 0.485794 2.373972 0.003015 10 1 0 -1.959044 2.040690 -0.012735 11 7 0 -3.238864 -0.301918 -0.079742 12 1 0 -3.552185 -1.187814 0.293714 13 1 0 -3.778532 0.455270 0.317649 14 1 0 -1.361170 -2.203535 -0.011810 15 1 0 1.058566 -1.873224 0.001439 16 1 0 4.195829 -0.050329 0.004685 17 1 0 3.091347 -1.126758 0.893083 18 1 0 3.090717 -1.119013 -0.892492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8842159 0.9870298 0.8261309 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 315 symmetry adapted cartesian basis functions of A symmetry. There are 297 symmetry adapted basis functions of A symmetry. 297 basis functions, 450 primitive gaussians, 315 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.1261695661 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 3.205114 -0.500051 0.002925 2 O 2 1.7500 1.100 2.283939 0.580439 0.007769 3 C 3 1.9255 1.100 0.944015 0.282875 0.001553 4 C 4 1.9255 1.100 0.414610 -1.004828 -0.001293 5 C 5 1.9255 1.100 -0.967561 -1.192703 -0.005916 6 C 6 1.9255 1.100 -1.846463 -0.110944 -0.007565 7 C 7 1.9255 1.100 -1.299632 1.179403 -0.006127 8 C 8 1.9255 1.100 0.071453 1.373023 -0.000328 9 H 9 1.4430 1.100 0.485794 2.373972 0.003015 10 H 10 1.4430 1.100 -1.959044 2.040690 -0.012735 11 N 11 1.8300 1.100 -3.238864 -0.301918 -0.079742 12 H 12 1.4430 1.100 -3.552185 -1.187814 0.293714 13 H 13 1.4430 1.100 -3.778532 0.455270 0.317649 14 H 14 1.4430 1.100 -1.361170 -2.203535 -0.011810 15 H 15 1.4430 1.100 1.058566 -1.873224 0.001439 16 H 16 1.4430 1.100 4.195829 -0.050329 0.004685 17 H 17 1.4430 1.100 3.091347 -1.126758 0.893083 18 H 18 1.4430 1.100 3.090717 -1.119013 -0.892492 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 297 RedAO= T EigKep= 1.86D-06 NBF= 297 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 297 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384989/Gau-75988.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000001 0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6606768. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 933. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 791 113. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1091 728. Error on total polarization charges = 0.00988 SCF Done: E(RB3LYP) = -402.255061785 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000726 0.000003142 -0.000202344 2 8 0.000004995 -0.000005414 0.000127524 3 6 -0.000001039 -0.000002669 0.000013704 4 6 0.000050058 -0.000001447 0.000069754 5 6 -0.000068787 -0.000004843 0.000017207 6 6 -0.000137746 0.000012580 -0.000035443 7 6 0.000070523 0.000007365 -0.000081723 8 6 0.000002598 0.000005624 -0.000044415 9 1 0.000022290 0.000003516 -0.000008641 10 1 -0.000004743 -0.000001633 0.000014617 11 7 0.000060702 -0.000029430 0.000023944 12 1 -0.000006734 0.000011829 0.000011590 13 1 0.000008151 0.000007040 -0.000006624 14 1 0.000012952 -0.000004798 -0.000003271 15 1 0.000007475 0.000000860 0.000000607 16 1 -0.000011326 0.000000271 0.000020741 17 1 -0.000003261 0.000002824 0.000040642 18 1 -0.000005382 -0.000004817 0.000042132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202344 RMS 0.000046095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101937 RMS 0.000025828 Search for a local minimum. Step number 3 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.42D-06 DEPred=-1.24D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.69D-03 DXNew= 5.0454D-01 1.4070D-02 Trust test= 1.15D+00 RLast= 4.69D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01472 0.01580 0.01977 0.02059 0.02115 Eigenvalues --- 0.02154 0.02169 0.02174 0.02179 0.02189 Eigenvalues --- 0.02213 0.02239 0.04290 0.10179 0.10656 Eigenvalues --- 0.13116 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16160 0.16725 0.22135 Eigenvalues --- 0.22994 0.23698 0.24915 0.25427 0.25943 Eigenvalues --- 0.32745 0.34222 0.34957 0.35405 0.35443 Eigenvalues --- 0.35681 0.35820 0.36525 0.42391 0.42861 Eigenvalues --- 0.44787 0.45823 0.45860 0.46530 0.46819 Eigenvalues --- 0.47566 0.50026 0.52935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.25338260D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22161 -0.20553 -0.01608 Iteration 1 RMS(Cart)= 0.00021128 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68317 0.00010 0.00043 0.00007 0.00051 2.68368 R2 2.05604 0.00000 -0.00006 0.00005 -0.00001 2.05604 R3 2.06844 -0.00001 -0.00009 0.00000 -0.00009 2.06835 R4 2.06834 -0.00001 -0.00009 0.00000 -0.00009 2.06825 R5 2.59380 -0.00000 0.00006 -0.00001 0.00004 2.59385 R6 2.63104 -0.00001 0.00004 -0.00003 0.00001 2.63105 R7 2.63872 -0.00007 -0.00006 -0.00010 -0.00016 2.63856 R8 2.63596 -0.00006 -0.00001 -0.00013 -0.00014 2.63582 R9 2.04300 -0.00000 -0.00002 0.00001 -0.00001 2.04299 R10 2.63390 -0.00005 0.00008 -0.00015 -0.00007 2.63383 R11 2.04994 0.00001 -0.00001 0.00004 0.00003 2.04997 R12 2.64833 -0.00010 0.00005 -0.00026 -0.00021 2.64812 R13 2.65939 0.00007 -0.00006 0.00020 0.00014 2.65953 R14 2.61671 -0.00003 0.00007 -0.00008 -0.00001 2.61669 R15 2.04988 0.00001 -0.00003 0.00006 0.00004 2.04992 R16 2.04718 -0.00002 0.00002 -0.00008 -0.00006 2.04713 R17 1.91082 -0.00001 0.00007 -0.00005 0.00002 1.91084 R18 1.91086 -0.00000 0.00007 -0.00004 0.00003 1.91089 A1 1.85064 -0.00002 -0.00033 0.00016 -0.00017 1.85047 A2 1.94496 -0.00004 -0.00015 -0.00021 -0.00036 1.94460 A3 1.94477 -0.00004 -0.00015 -0.00022 -0.00037 1.94441 A4 1.90709 0.00003 0.00019 0.00008 0.00026 1.90735 A5 1.90736 0.00003 0.00018 0.00007 0.00026 1.90762 A6 1.90780 0.00004 0.00025 0.00013 0.00038 1.90818 A7 2.05822 0.00002 -0.00021 0.00025 0.00004 2.05825 A8 2.17939 0.00006 0.00001 0.00022 0.00023 2.17962 A9 2.02726 -0.00003 -0.00001 -0.00011 -0.00012 2.02714 A10 2.07654 -0.00003 -0.00000 -0.00011 -0.00011 2.07643 A11 2.09596 0.00001 0.00003 0.00002 0.00004 2.09600 A12 2.11346 0.00001 -0.00000 0.00004 0.00004 2.11349 A13 2.07377 -0.00001 -0.00002 -0.00006 -0.00008 2.07369 A14 2.11800 0.00001 0.00001 0.00003 0.00003 2.11803 A15 2.07723 0.00000 0.00002 0.00000 0.00002 2.07725 A16 2.08795 -0.00001 -0.00002 -0.00003 -0.00005 2.08790 A17 2.05845 -0.00000 -0.00006 0.00000 -0.00006 2.05839 A18 2.11606 -0.00000 -0.00001 -0.00000 -0.00001 2.11605 A19 2.10722 0.00001 0.00007 0.00000 0.00007 2.10729 A20 2.11193 0.00001 0.00004 0.00000 0.00004 2.11197 A21 2.08731 -0.00000 -0.00000 0.00002 0.00002 2.08733 A22 2.08394 -0.00001 -0.00003 -0.00002 -0.00006 2.08388 A23 2.10550 0.00001 -0.00001 0.00006 0.00005 2.10555 A24 2.07412 -0.00000 0.00019 -0.00011 0.00008 2.07420 A25 2.10356 -0.00001 -0.00018 0.00005 -0.00013 2.10344 A26 1.98945 -0.00000 -0.00007 -0.00005 -0.00012 1.98933 A27 1.98918 0.00000 -0.00007 -0.00003 -0.00010 1.98907 A28 1.92360 -0.00001 -0.00027 -0.00004 -0.00032 1.92328 D1 3.13732 0.00000 0.00000 0.00005 0.00005 3.13737 D2 -1.07246 0.00000 -0.00005 0.00013 0.00007 -1.07238 D3 1.06369 -0.00000 0.00006 -0.00002 0.00004 1.06374 D4 0.00693 -0.00000 -0.00007 -0.00009 -0.00015 0.00677 D5 -3.13605 -0.00000 -0.00004 -0.00016 -0.00020 -3.13625 D6 3.14014 0.00000 0.00007 -0.00002 0.00006 3.14020 D7 0.00009 0.00000 0.00006 -0.00001 0.00005 0.00014 D8 -0.00003 0.00000 0.00005 0.00006 0.00011 0.00008 D9 -3.14008 0.00000 0.00004 0.00006 0.00009 -3.13999 D10 -3.14128 -0.00000 -0.00007 0.00002 -0.00005 -3.14133 D11 0.00012 0.00000 -0.00006 0.00004 -0.00001 0.00010 D12 -0.00099 -0.00000 -0.00005 -0.00004 -0.00009 -0.00108 D13 3.14041 -0.00000 -0.00004 -0.00002 -0.00006 3.14035 D14 -0.00019 -0.00000 -0.00001 -0.00005 -0.00005 -0.00025 D15 3.13766 -0.00000 0.00005 -0.00011 -0.00006 3.13760 D16 3.13990 -0.00000 0.00001 -0.00005 -0.00004 3.13985 D17 -0.00544 -0.00000 0.00006 -0.00012 -0.00005 -0.00549 D18 0.00137 0.00000 -0.00003 0.00003 -0.00001 0.00136 D19 3.08545 -0.00000 -0.00013 0.00005 -0.00009 3.08536 D20 -3.13646 0.00000 -0.00009 0.00009 -0.00000 -3.13646 D21 -0.05238 0.00000 -0.00019 0.00011 -0.00008 -0.05246 D22 -0.00239 -0.00000 0.00003 -0.00001 0.00002 -0.00236 D23 3.13589 -0.00000 0.00014 -0.00014 0.00000 3.13589 D24 -3.08677 0.00000 0.00014 -0.00004 0.00010 -3.08667 D25 0.05150 -0.00000 0.00024 -0.00016 0.00008 0.05158 D26 0.47164 0.00001 0.00038 0.00027 0.00065 0.47230 D27 2.70068 -0.00000 -0.00014 0.00015 0.00001 2.70069 D28 -2.72907 0.00001 0.00027 0.00030 0.00057 -2.72849 D29 -0.50002 -0.00001 -0.00025 0.00017 -0.00008 -0.50010 D30 0.00223 0.00000 0.00001 0.00002 0.00003 0.00226 D31 -3.13916 -0.00000 -0.00001 -0.00000 -0.00001 -3.13917 D32 -3.13605 0.00000 -0.00010 0.00015 0.00005 -3.13600 D33 0.00575 0.00000 -0.00011 0.00013 0.00001 0.00576 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000622 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-1.126257D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4199 -DE/DX = 0.0001 ! ! R2 R(1,16) 1.088 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3726 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3963 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3949 -DE/DX = -0.0001 ! ! R9 R(4,15) 1.0811 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3938 -DE/DX = -0.0001 ! ! R11 R(5,14) 1.0848 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4014 -DE/DX = -0.0001 ! ! R13 R(6,11) 1.4073 -DE/DX = 0.0001 ! ! R14 R(7,8) 1.3847 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0848 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0112 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0112 -DE/DX = 0.0 ! ! A1 A(2,1,16) 106.0339 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.4382 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.4274 -DE/DX = 0.0 ! ! A4 A(16,1,17) 109.2682 -DE/DX = 0.0 ! ! A5 A(16,1,18) 109.2836 -DE/DX = 0.0 ! ! A6 A(17,1,18) 109.3088 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.9271 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.8696 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 116.1533 -DE/DX = 0.0 ! ! A10 A(4,3,8) 118.977 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.0895 -DE/DX = 0.0 ! ! A12 A(3,4,15) 121.0921 -DE/DX = 0.0 ! ! A13 A(5,4,15) 118.8183 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.3524 -DE/DX = 0.0 ! ! A15 A(4,5,14) 119.0167 -DE/DX = 0.0 ! ! A16 A(6,5,14) 119.6306 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.9403 -DE/DX = 0.0 ! ! A18 A(5,6,11) 121.2416 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.7348 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.0045 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.5943 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.4009 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.6361 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.8385 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.5254 -DE/DX = 0.0 ! ! A26 A(6,11,12) 113.9873 -DE/DX = 0.0 ! ! A27 A(6,11,13) 113.9714 -DE/DX = 0.0 ! ! A28 A(12,11,13) 110.214 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 179.7553 -DE/DX = 0.0 ! ! D2 D(17,1,2,3) -61.4472 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 60.9452 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.3968 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -179.6826 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.917 -DE/DX = 0.0 ! ! D7 D(2,3,4,15) 0.0051 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.0015 -DE/DX = 0.0 ! ! D9 D(8,3,4,15) -179.9134 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.982 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0068 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.0565 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.9323 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.011 -DE/DX = 0.0 ! ! D15 D(3,4,5,14) 179.7747 -DE/DX = 0.0 ! ! D16 D(15,4,5,6) 179.9029 -DE/DX = 0.0 ! ! D17 D(15,4,5,14) -0.3115 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0785 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 176.7832 -DE/DX = 0.0 ! ! D20 D(14,5,6,7) -179.7058 -DE/DX = 0.0 ! ! D21 D(14,5,6,11) -3.0012 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.1367 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.6731 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -176.8588 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 2.9509 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 27.023 -DE/DX = 0.0 ! ! D27 D(5,6,11,13) 154.7378 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) -156.364 -DE/DX = 0.0 ! ! D29 D(7,6,11,13) -28.6492 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.128 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -179.8607 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) -179.6821 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) 0.3292 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000447 0.000157 -0.003270 2 8 0 -0.001533 -0.000561 1.416603 3 6 0 1.210305 -0.000641 2.061140 4 6 0 2.449462 0.007842 1.426416 5 6 0 3.622123 0.008641 2.181783 6 6 0 3.587233 0.001299 3.575125 7 6 0 2.333123 -0.008662 4.200530 8 6 0 1.165147 -0.008298 3.456737 9 1 0 0.199776 -0.013769 3.948285 10 1 0 2.274704 -0.019919 5.283647 11 7 0 4.770166 -0.065400 4.334520 12 1 0 5.581303 0.315691 3.866248 13 1 0 4.685491 0.327775 5.262281 14 1 0 4.578177 0.011577 1.669242 15 1 0 2.524276 0.015322 0.347924 16 1 0 -1.044808 -0.004368 -0.305246 17 1 0 0.487797 0.895383 -0.402201 18 1 0 0.495994 -0.890190 -0.402881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419875 0.000000 3 C 2.392811 1.372581 0.000000 4 C 2.835795 2.451029 1.392285 0.000000 5 C 4.229783 3.703575 2.414851 1.394889 0.000000 6 C 5.066552 4.187895 2.818145 2.431362 1.393799 7 C 4.807639 3.633309 2.416149 2.776601 2.395236 8 C 3.650787 2.350181 1.396349 2.402484 2.768127 9 H 3.956603 2.539707 2.140714 3.379553 3.851427 10 H 5.755358 4.487278 3.393799 3.861288 3.381999 11 N 6.447553 5.593528 4.224342 3.721304 2.440853 12 H 6.798432 6.104820 4.739631 3.981957 2.601939 13 H 7.055707 6.071675 4.736252 4.451522 3.274457 14 H 4.873708 4.586689 3.390618 2.142523 1.084779 15 H 2.548191 2.742633 2.159139 1.081110 2.137370 16 H 1.088012 2.013257 3.268843 3.899837 5.288263 17 H 1.094571 2.085715 2.718993 2.824835 4.157797 18 H 1.094519 2.085545 2.715315 2.822910 4.154644 6 7 8 9 10 6 C 0.000000 7 C 1.401435 0.000000 8 C 2.424997 1.384701 0.000000 9 H 3.407982 2.148215 1.083323 0.000000 10 H 2.154584 1.084751 2.137488 2.467501 0.000000 11 N 1.407288 2.441382 3.710785 4.586972 2.670251 12 H 2.039585 3.281405 4.446921 5.392227 3.613205 13 H 2.039424 2.602718 3.970612 4.686671 2.435825 14 H 2.148131 3.383503 3.852831 4.936099 4.286130 15 H 3.397779 3.857420 3.393009 4.285644 4.942155 16 H 6.042609 5.631382 4.363076 4.431885 6.500395 17 H 5.121036 5.040600 4.020801 4.453789 6.029899 18 H 5.116155 5.034236 4.015240 4.448427 6.021444 11 12 13 14 15 11 N 0.000000 12 H 1.011164 0.000000 13 H 1.011185 1.658774 0.000000 14 H 2.673293 2.434252 3.608521 0.000000 15 H 4.576406 4.670572 5.377675 2.442213 0.000000 16 H 7.439428 7.836399 7.996500 5.959599 3.628413 17 H 6.457423 6.670794 7.073130 4.669389 2.341887 18 H 6.433646 6.748331 7.150481 4.665950 2.344693 16 17 18 16 H 0.000000 17 H 1.779840 0.000000 18 H 1.779968 1.785592 0.000000 Stoichiometry C7H9NO Framework group C1[X(C7H9NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.205114 -0.500051 0.002925 2 8 0 2.283939 0.580439 0.007769 3 6 0 0.944015 0.282875 0.001553 4 6 0 0.414610 -1.004828 -0.001293 5 6 0 -0.967561 -1.192703 -0.005916 6 6 0 -1.846463 -0.110944 -0.007565 7 6 0 -1.299632 1.179403 -0.006127 8 6 0 0.071453 1.373023 -0.000328 9 1 0 0.485794 2.373972 0.003015 10 1 0 -1.959044 2.040690 -0.012735 11 7 0 -3.238864 -0.301918 -0.079742 12 1 0 -3.552185 -1.187814 0.293714 13 1 0 -3.778532 0.455270 0.317649 14 1 0 -1.361170 -2.203535 -0.011810 15 1 0 1.058566 -1.873224 0.001439 16 1 0 4.195829 -0.050329 0.004685 17 1 0 3.091347 -1.126758 0.893083 18 1 0 3.090717 -1.119013 -0.892492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8842159 0.9870298 0.8261309 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15099 -14.31698 -10.22485 -10.21971 -10.20820 Alpha occ. eigenvalues -- -10.17240 -10.17077 -10.16999 -10.16975 -1.06314 Alpha occ. eigenvalues -- -0.91866 -0.84167 -0.75459 -0.74227 -0.68936 Alpha occ. eigenvalues -- -0.62173 -0.59235 -0.53844 -0.51808 -0.50467 Alpha occ. eigenvalues -- -0.46812 -0.46158 -0.44947 -0.42668 -0.41084 Alpha occ. eigenvalues -- -0.40151 -0.38775 -0.36224 -0.34802 -0.33120 Alpha occ. eigenvalues -- -0.28715 -0.25826 -0.19813 Alpha virt. eigenvalues -- -0.01703 0.00072 0.00877 0.01226 0.02201 Alpha virt. eigenvalues -- 0.03198 0.03562 0.04863 0.05011 0.06697 Alpha virt. eigenvalues -- 0.07461 0.07573 0.08500 0.08770 0.10359 Alpha virt. eigenvalues -- 0.10690 0.11757 0.12498 0.13470 0.13823 Alpha virt. eigenvalues -- 0.14042 0.14645 0.15403 0.15678 0.16227 Alpha virt. eigenvalues -- 0.16748 0.17313 0.18659 0.19108 0.19517 Alpha virt. eigenvalues -- 0.20243 0.20742 0.20902 0.21181 0.21829 Alpha virt. eigenvalues -- 0.22308 0.22572 0.22915 0.23724 0.24388 Alpha virt. eigenvalues -- 0.25049 0.26017 0.27297 0.27971 0.28537 Alpha virt. eigenvalues -- 0.28841 0.29167 0.29354 0.33369 0.33490 Alpha virt. eigenvalues -- 0.34458 0.35535 0.36965 0.38082 0.40112 Alpha virt. eigenvalues -- 0.42711 0.46902 0.48156 0.50207 0.50669 Alpha virt. eigenvalues -- 0.51802 0.52739 0.53055 0.53260 0.53419 Alpha virt. eigenvalues -- 0.55267 0.56024 0.57210 0.58550 0.59154 Alpha virt. eigenvalues -- 0.59897 0.60368 0.62025 0.63660 0.64374 Alpha virt. eigenvalues -- 0.65172 0.65633 0.67071 0.67858 0.68866 Alpha virt. eigenvalues -- 0.70188 0.70727 0.72460 0.73244 0.75043 Alpha virt. eigenvalues -- 0.75946 0.76088 0.77301 0.79184 0.80701 Alpha virt. eigenvalues -- 0.82451 0.82615 0.82884 0.83189 0.84280 Alpha virt. eigenvalues -- 0.85009 0.85582 0.86843 0.87788 0.88355 Alpha virt. eigenvalues -- 0.89791 0.91954 0.97986 0.99530 1.00755 Alpha virt. eigenvalues -- 1.04331 1.05774 1.09003 1.12509 1.14806 Alpha virt. eigenvalues -- 1.15092 1.16752 1.17338 1.18167 1.21749 Alpha virt. eigenvalues -- 1.22812 1.24738 1.27516 1.29419 1.30774 Alpha virt. eigenvalues -- 1.32290 1.34543 1.35481 1.36701 1.37364 Alpha virt. eigenvalues -- 1.39412 1.42445 1.43700 1.44404 1.46636 Alpha virt. eigenvalues -- 1.49214 1.52418 1.55085 1.55942 1.58408 Alpha virt. eigenvalues -- 1.62052 1.64442 1.65859 1.68932 1.70128 Alpha virt. eigenvalues -- 1.73938 1.75353 1.78569 1.80293 1.83697 Alpha virt. eigenvalues -- 1.86705 1.88550 1.90276 1.92729 1.94502 Alpha virt. eigenvalues -- 1.98883 2.01570 2.03944 2.14274 2.16553 Alpha virt. eigenvalues -- 2.17409 2.20723 2.22912 2.24993 2.27997 Alpha virt. eigenvalues -- 2.31691 2.33142 2.37113 2.39701 2.39850 Alpha virt. eigenvalues -- 2.49468 2.49977 2.54937 2.60424 2.60499 Alpha virt. eigenvalues -- 2.62964 2.64240 2.64980 2.66788 2.72478 Alpha virt. eigenvalues -- 2.75192 2.77061 2.78048 2.79670 2.81831 Alpha virt. eigenvalues -- 2.83097 2.85307 2.87039 2.90340 2.93972 Alpha virt. eigenvalues -- 2.97398 3.03056 3.05494 3.10079 3.10387 Alpha virt. eigenvalues -- 3.11410 3.12488 3.15398 3.19155 3.20390 Alpha virt. eigenvalues -- 3.27867 3.28145 3.30279 3.31673 3.32219 Alpha virt. eigenvalues -- 3.34367 3.35244 3.37699 3.41661 3.42161 Alpha virt. eigenvalues -- 3.43228 3.46540 3.48027 3.50005 3.53217 Alpha virt. eigenvalues -- 3.57929 3.58918 3.60472 3.60859 3.61952 Alpha virt. eigenvalues -- 3.63460 3.66923 3.67897 3.75381 3.78051 Alpha virt. eigenvalues -- 3.78313 3.82430 3.82682 3.88511 3.92707 Alpha virt. eigenvalues -- 3.95401 3.96185 3.96633 4.00143 4.04702 Alpha virt. eigenvalues -- 4.06769 4.13372 4.17357 4.25023 4.33610 Alpha virt. eigenvalues -- 4.53904 4.55650 4.75515 4.82168 4.85993 Alpha virt. eigenvalues -- 5.00499 5.02753 5.04185 5.10139 5.11067 Alpha virt. eigenvalues -- 5.27152 5.36028 5.36815 5.50766 5.89329 Alpha virt. eigenvalues -- 6.98910 7.04138 7.08739 7.44926 7.52073 Alpha virt. eigenvalues -- 23.67644 23.99702 24.01334 24.03043 24.11248 Alpha virt. eigenvalues -- 24.14127 24.16482 35.71511 50.05438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.868209 0.197265 -0.098942 -0.193503 -0.006094 -0.016898 2 O 0.197265 8.466053 0.483178 0.030271 0.081040 -0.047177 3 C -0.098942 0.483178 6.032438 -0.004355 0.015103 -0.587543 4 C -0.193503 0.030271 -0.004355 6.953024 -0.317142 0.223690 5 C -0.006094 0.081040 0.015103 -0.317142 6.661491 0.073829 6 C -0.016898 -0.047177 -0.587543 0.223690 0.073829 5.523696 7 C 0.045525 0.036149 0.151375 -0.702431 0.422616 -0.043910 8 C 0.112902 -0.646848 -0.104495 -0.602299 -0.862673 0.529225 9 H -0.000424 0.005663 -0.072556 0.046567 -0.013442 0.034087 10 H 0.000104 -0.000498 0.035050 -0.009808 -0.003943 -0.131373 11 N 0.001235 0.000685 0.006609 0.065268 -0.122754 0.201432 12 H -0.000001 -0.000018 0.002233 -0.001529 -0.044219 -0.019722 13 H 0.000007 -0.000014 0.002995 -0.008217 0.048379 -0.020049 14 H 0.000334 -0.000466 0.017458 -0.020798 0.460888 -0.109023 15 H 0.001609 -0.007724 -0.139737 0.483989 -0.046773 0.047238 16 H 0.403791 -0.051057 0.024726 -0.013828 -0.002024 0.000014 17 H 0.418413 -0.034157 -0.049857 0.025453 0.018265 -0.000091 18 H 0.412926 -0.034884 -0.037268 0.031181 0.005496 0.002134 7 8 9 10 11 12 1 C 0.045525 0.112902 -0.000424 0.000104 0.001235 -0.000001 2 O 0.036149 -0.646848 0.005663 -0.000498 0.000685 -0.000018 3 C 0.151375 -0.104495 -0.072556 0.035050 0.006609 0.002233 4 C -0.702431 -0.602299 0.046567 -0.009808 0.065268 -0.001529 5 C 0.422616 -0.862673 -0.013442 -0.003943 -0.122754 -0.044219 6 C -0.043910 0.529225 0.034087 -0.131373 0.201432 -0.019722 7 C 6.408084 -0.509514 -0.107672 0.472494 -0.099827 0.048575 8 C -0.509514 7.947805 0.454438 -0.023597 0.020779 -0.006714 9 H -0.107672 0.454438 0.565527 -0.006646 -0.000861 0.000029 10 H 0.472494 -0.023597 -0.006646 0.583762 -0.005542 -0.000158 11 N -0.099827 0.020779 -0.000861 -0.005542 6.747069 0.364648 12 H 0.048575 -0.006714 0.000029 -0.000158 0.364648 0.455624 13 H -0.036962 -0.006821 -0.000036 0.005885 0.364798 -0.035914 14 H 0.010055 -0.021015 0.000096 -0.000414 -0.006364 0.006022 15 H -0.009228 0.008907 -0.000388 0.000102 -0.001027 -0.000032 16 H 0.000107 0.008000 -0.000069 -0.000001 -0.000001 -0.000000 17 H 0.002196 -0.005805 0.000101 -0.000002 0.000027 0.000001 18 H -0.004374 -0.001440 0.000090 0.000000 -0.000015 -0.000001 13 14 15 16 17 18 1 C 0.000007 0.000334 0.001609 0.403791 0.418413 0.412926 2 O -0.000014 -0.000466 -0.007724 -0.051057 -0.034157 -0.034884 3 C 0.002995 0.017458 -0.139737 0.024726 -0.049857 -0.037268 4 C -0.008217 -0.020798 0.483989 -0.013828 0.025453 0.031181 5 C 0.048379 0.460888 -0.046773 -0.002024 0.018265 0.005496 6 C -0.020049 -0.109023 0.047238 0.000014 -0.000091 0.002134 7 C -0.036962 0.010055 -0.009228 0.000107 0.002196 -0.004374 8 C -0.006821 -0.021015 0.008907 0.008000 -0.005805 -0.001440 9 H -0.000036 0.000096 -0.000388 -0.000069 0.000101 0.000090 10 H 0.005885 -0.000414 0.000102 -0.000001 -0.000002 0.000000 11 N 0.364798 -0.006364 -0.001027 -0.000001 0.000027 -0.000015 12 H -0.035914 0.006022 -0.000032 -0.000000 0.000001 -0.000001 13 H 0.455521 -0.000163 0.000033 0.000000 0.000000 -0.000000 14 H -0.000163 0.587921 -0.006588 -0.000002 0.000036 0.000055 15 H 0.000033 -0.006588 0.576932 0.000209 -0.001272 -0.001341 16 H 0.000000 -0.000002 0.000209 0.546628 -0.027751 -0.027170 17 H 0.000000 0.000036 -0.001272 -0.027751 0.573076 -0.051314 18 H -0.000000 0.000055 -0.001341 -0.027170 -0.051314 0.572198 Mulliken charges: 1 1 C -0.146457 2 O -0.477460 3 C 0.323588 4 C 0.014467 5 C -0.368044 6 C 0.340443 7 C -0.083259 8 C -0.290836 9 H 0.095497 10 H 0.084585 11 N -0.536158 12 H 0.231175 13 H 0.230559 14 H 0.081969 15 H 0.095094 16 H 0.138428 17 H 0.132683 18 H 0.133726 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.258380 2 O -0.477460 3 C 0.323588 4 C 0.109561 5 C -0.286075 6 C 0.340443 7 C 0.001326 8 C -0.195338 11 N -0.074423 Electronic spatial extent (au): = 1375.4505 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5600 Y= -1.4314 Z= 1.1644 Tot= 1.9283 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8123 YY= -49.0163 ZZ= -58.6082 XY= -3.7897 XZ= -4.8202 YZ= -0.4584 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3333 YY= 1.1293 ZZ= -8.4626 XY= -3.7897 XZ= -4.8202 YZ= -0.4584 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5262 YYY= -0.3607 ZZZ= 1.0189 XYY= -8.2787 XXY= -10.1506 XXZ= 18.7544 XZZ= 7.0557 YZZ= -0.2546 YYZ= 0.9066 XYZ= 1.6260 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1190.4836 YYYY= -327.3463 ZZZZ= -76.0883 XXXY= -18.0616 XXXZ= -73.9389 YYYX= 10.1031 YYYZ= -1.1016 ZZZX= -4.4986 ZZZY= -0.4176 XXYY= -264.6403 XXZZ= -263.6409 YYZZ= -78.6114 XXYZ= -5.9914 YYXZ= -3.9472 ZZXY= -0.7914 N-N= 4.241261695661D+02 E-N=-1.785667864534D+03 KE= 4.005844468213D+02 B after Tr= 0.000564 0.000096 -0.000402 Rot= 1.000000 0.000041 0.000008 -0.000056 Ang= 0.01 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,8,A8,3,D7,0 N,6,B10,7,A9,8,D8,0 H,11,B11,6,A10,7,D9,0 H,11,B12,6,A11,7,D10,0 H,5,B13,6,A12,7,D11,0 H,4,B14,5,A13,6,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.41987489 B2=1.37258129 B3=1.39228454 B4=1.39488863 B5=1.39379866 B6=1.40143509 B7=1.38470114 B8=1.08332345 B9=1.08475054 B10=1.40728816 B11=1.01116406 B12=1.01118513 B13=1.08477908 B14=1.0811096 B15=1.08801181 B16=1.09457073 B17=1.0945195 A1=117.92711459 A2=124.86963886 A3=120.08953682 A4=121.35241355 A5=117.94034808 A6=121.00446591 A7=120.52536883 A8=119.40093445 A9=120.73479124 A10=113.98731002 A11=113.97136151 A12=119.63056077 A13=118.81830578 A14=106.03389091 A15=111.43818164 A16=111.42738354 D1=0.39682412 D2=179.91697483 D3=-0.01099709 D4=0.07854471 D5=-0.13665047 D6=-179.86066187 D7=-179.68214886 D8=-176.85880473 D9=-156.36398941 D10=-28.64919156 D11=-179.7058364 D12=179.90286798 D13=179.75530988 D14=-61.44719106 D15=60.94518425 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C7H9N1O1\ESSELMAN\12-Ma y-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=toluene) T emperature=383\\C7H9ON 4-aminoanisole (toluene 383)\\0,1\C,0.000447416 7,0.0001570835,-0.0032702653\O,-0.0015332211,-0.000560608,1.4166030632 \C,1.2103049289,-0.0006410955,2.0611398653\C,2.4494616889,0.0078416249 ,1.4264156644\C,3.6221228719,0.0086410371,2.1817827205\C,3.5872329508, 0.0012989251,3.5751252781\C,2.3331234792,-0.0086616501,4.2005295617\C, 1.1651465339,-0.0082975694,3.4567372809\H,0.199775589,-0.0137690477,3. 9482845381\H,2.2747038172,-0.0199194146,5.2836473493\N,4.7701658583,-0 .0653997921,4.3345204121\H,5.5813026261,0.3156913819,3.8662475994\H,4. 6854912501,0.3277747332,5.2622808153\H,4.5781766695,0.0115768275,1.669 241822\H,2.5242755864,0.0153222533,0.3479237117\H,-1.0448084096,-0.004 3675354,-0.3052462352\H,0.4877974958,0.8953829587,-0.4022008682\H,0.49 59940612,-0.8901897765,-0.4028812354\\Version=ES64L-G16RevC.01\State=1 -A\HF=-402.2550618\RMSD=3.688e-09\RMSF=4.610e-05\Dipole=0.5301187,0.46 30026,-0.2830711\Quadrupole=0.6786882,-6.2654677,5.5867794,2.984564,2. 7130993,2.0428246\PG=C01 [X(C7H9N1O1)]\\@ The archive entry for this job was punched. WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 21 minutes 1.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 21.2 seconds. File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 08:58:22 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,112=383000/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/384989/Gau-75988.chk" ----------------------------------- C7H9ON 4-aminoanisole (toluene 383) ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0004474167,0.0001570835,-0.0032702653 O,0,-0.0015332211,-0.000560608,1.4166030632 C,0,1.2103049289,-0.0006410955,2.0611398653 C,0,2.4494616889,0.0078416249,1.4264156644 C,0,3.6221228719,0.0086410371,2.1817827205 C,0,3.5872329508,0.0012989251,3.5751252781 C,0,2.3331234792,-0.0086616501,4.2005295617 C,0,1.1651465339,-0.0082975694,3.4567372809 H,0,0.199775589,-0.0137690477,3.9482845381 H,0,2.2747038172,-0.0199194146,5.2836473493 N,0,4.7701658583,-0.0653997921,4.3345204121 H,0,5.5813026261,0.3156913819,3.8662475994 H,0,4.6854912501,0.3277747332,5.2622808153 H,0,4.5781766695,0.0115768275,1.669241822 H,0,2.5242755864,0.0153222533,0.3479237117 H,0,-1.0448084096,-0.0043675354,-0.3052462352 H,0,0.4877974958,0.8953829587,-0.4022008682 H,0,0.4959940612,-0.8901897765,-0.4028812354 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4199 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.088 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0946 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0945 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3726 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3923 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3963 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3949 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.0811 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3938 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.0848 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4014 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4073 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3847 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0848 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0112 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0112 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 106.0339 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 111.4382 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 111.4274 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 109.2682 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 109.2836 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 109.3088 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.9271 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.8696 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 116.1533 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 118.977 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.0895 calculate D2E/DX2 analytically ! ! A12 A(3,4,15) 121.0921 calculate D2E/DX2 analytically ! ! A13 A(5,4,15) 118.8183 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.3524 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 119.0167 calculate D2E/DX2 analytically ! ! A16 A(6,5,14) 119.6306 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 117.9403 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 121.2416 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 120.7348 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 121.0045 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.5943 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.4009 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.6361 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 118.8385 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.5254 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 113.9873 calculate D2E/DX2 analytically ! ! A27 A(6,11,13) 113.9714 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 110.214 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 179.7553 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,3) -61.4472 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 60.9452 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.3968 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) -179.6826 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 179.917 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,15) 0.0051 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) -0.0015 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,15) -179.9134 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) -179.982 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.0068 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) -0.0565 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 179.9323 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -0.011 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,14) 179.7747 calculate D2E/DX2 analytically ! ! D16 D(15,4,5,6) 179.9029 calculate D2E/DX2 analytically ! ! D17 D(15,4,5,14) -0.3115 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0785 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) 176.7832 calculate D2E/DX2 analytically ! ! D20 D(14,5,6,7) -179.7058 calculate D2E/DX2 analytically ! ! D21 D(14,5,6,11) -3.0012 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) -0.1367 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) 179.6731 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) -176.8588 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) 2.9509 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) 27.023 calculate D2E/DX2 analytically ! ! D27 D(5,6,11,13) 154.7378 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,12) -156.364 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,13) -28.6492 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,3) 0.128 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) -179.8607 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,3) -179.6821 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,9) 0.3292 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000447 0.000157 -0.003270 2 8 0 -0.001533 -0.000561 1.416603 3 6 0 1.210305 -0.000641 2.061140 4 6 0 2.449462 0.007842 1.426416 5 6 0 3.622123 0.008641 2.181783 6 6 0 3.587233 0.001299 3.575125 7 6 0 2.333123 -0.008662 4.200530 8 6 0 1.165147 -0.008298 3.456737 9 1 0 0.199776 -0.013769 3.948285 10 1 0 2.274704 -0.019919 5.283647 11 7 0 4.770166 -0.065400 4.334520 12 1 0 5.581303 0.315691 3.866248 13 1 0 4.685491 0.327775 5.262281 14 1 0 4.578177 0.011577 1.669242 15 1 0 2.524276 0.015322 0.347924 16 1 0 -1.044808 -0.004368 -0.305246 17 1 0 0.487797 0.895383 -0.402201 18 1 0 0.495994 -0.890190 -0.402881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419875 0.000000 3 C 2.392811 1.372581 0.000000 4 C 2.835795 2.451029 1.392285 0.000000 5 C 4.229783 3.703575 2.414851 1.394889 0.000000 6 C 5.066552 4.187895 2.818145 2.431362 1.393799 7 C 4.807639 3.633309 2.416149 2.776601 2.395236 8 C 3.650787 2.350181 1.396349 2.402484 2.768127 9 H 3.956603 2.539707 2.140714 3.379553 3.851427 10 H 5.755358 4.487278 3.393799 3.861288 3.381999 11 N 6.447553 5.593528 4.224342 3.721304 2.440853 12 H 6.798432 6.104820 4.739631 3.981957 2.601939 13 H 7.055707 6.071675 4.736252 4.451522 3.274457 14 H 4.873708 4.586689 3.390618 2.142523 1.084779 15 H 2.548191 2.742633 2.159139 1.081110 2.137370 16 H 1.088012 2.013257 3.268843 3.899837 5.288263 17 H 1.094571 2.085715 2.718993 2.824835 4.157797 18 H 1.094519 2.085545 2.715315 2.822910 4.154644 6 7 8 9 10 6 C 0.000000 7 C 1.401435 0.000000 8 C 2.424997 1.384701 0.000000 9 H 3.407982 2.148215 1.083323 0.000000 10 H 2.154584 1.084751 2.137488 2.467501 0.000000 11 N 1.407288 2.441382 3.710785 4.586972 2.670251 12 H 2.039585 3.281405 4.446921 5.392227 3.613205 13 H 2.039424 2.602718 3.970612 4.686671 2.435825 14 H 2.148131 3.383503 3.852831 4.936099 4.286130 15 H 3.397779 3.857420 3.393009 4.285644 4.942155 16 H 6.042609 5.631382 4.363076 4.431885 6.500395 17 H 5.121036 5.040600 4.020801 4.453789 6.029899 18 H 5.116155 5.034236 4.015240 4.448427 6.021444 11 12 13 14 15 11 N 0.000000 12 H 1.011164 0.000000 13 H 1.011185 1.658774 0.000000 14 H 2.673293 2.434252 3.608521 0.000000 15 H 4.576406 4.670572 5.377675 2.442213 0.000000 16 H 7.439428 7.836399 7.996500 5.959599 3.628413 17 H 6.457423 6.670794 7.073130 4.669389 2.341887 18 H 6.433646 6.748331 7.150481 4.665950 2.344693 16 17 18 16 H 0.000000 17 H 1.779840 0.000000 18 H 1.779968 1.785592 0.000000 Stoichiometry C7H9NO Framework group C1[X(C7H9NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.205114 -0.500051 0.002925 2 8 0 2.283939 0.580439 0.007769 3 6 0 0.944015 0.282875 0.001553 4 6 0 0.414610 -1.004828 -0.001293 5 6 0 -0.967561 -1.192703 -0.005916 6 6 0 -1.846463 -0.110944 -0.007565 7 6 0 -1.299632 1.179403 -0.006127 8 6 0 0.071453 1.373023 -0.000328 9 1 0 0.485794 2.373972 0.003015 10 1 0 -1.959044 2.040690 -0.012735 11 7 0 -3.238864 -0.301918 -0.079742 12 1 0 -3.552185 -1.187814 0.293714 13 1 0 -3.778532 0.455270 0.317649 14 1 0 -1.361170 -2.203535 -0.011810 15 1 0 1.058566 -1.873224 0.001439 16 1 0 4.195829 -0.050329 0.004685 17 1 0 3.091347 -1.126758 0.893083 18 1 0 3.090717 -1.119013 -0.892492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8842159 0.9870298 0.8261309 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 315 symmetry adapted cartesian basis functions of A symmetry. There are 297 symmetry adapted basis functions of A symmetry. 297 basis functions, 450 primitive gaussians, 315 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.1261695661 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 3.205114 -0.500051 0.002925 2 O 2 1.7500 1.100 2.283939 0.580439 0.007769 3 C 3 1.9255 1.100 0.944015 0.282875 0.001553 4 C 4 1.9255 1.100 0.414610 -1.004828 -0.001293 5 C 5 1.9255 1.100 -0.967561 -1.192703 -0.005916 6 C 6 1.9255 1.100 -1.846463 -0.110944 -0.007565 7 C 7 1.9255 1.100 -1.299632 1.179403 -0.006127 8 C 8 1.9255 1.100 0.071453 1.373023 -0.000328 9 H 9 1.4430 1.100 0.485794 2.373972 0.003015 10 H 10 1.4430 1.100 -1.959044 2.040690 -0.012735 11 N 11 1.8300 1.100 -3.238864 -0.301918 -0.079742 12 H 12 1.4430 1.100 -3.552185 -1.187814 0.293714 13 H 13 1.4430 1.100 -3.778532 0.455270 0.317649 14 H 14 1.4430 1.100 -1.361170 -2.203535 -0.011810 15 H 15 1.4430 1.100 1.058566 -1.873224 0.001439 16 H 16 1.4430 1.100 4.195829 -0.050329 0.004685 17 H 17 1.4430 1.100 3.091347 -1.126758 0.893083 18 H 18 1.4430 1.100 3.090717 -1.119013 -0.892492 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 297 RedAO= T EigKep= 1.86D-06 NBF= 297 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 297 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384989/Gau-75988.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6606768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1272 926. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1091 728. Error on total polarization charges = 0.00988 SCF Done: E(RB3LYP) = -402.255061785 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 297 NBasis= 297 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 297 NOA= 33 NOB= 33 NVA= 264 NVB= 264 **** Warning!!: The largest alpha MO coefficient is 0.15980351D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=997497226. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.53D-14 1.75D-09 XBig12= 1.53D+02 6.77D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.53D-14 1.75D-09 XBig12= 3.63D+01 1.18D+00. 54 vectors produced by pass 2 Test12= 1.53D-14 1.75D-09 XBig12= 3.70D-01 9.45D-02. 54 vectors produced by pass 3 Test12= 1.53D-14 1.75D-09 XBig12= 1.26D-03 4.34D-03. 54 vectors produced by pass 4 Test12= 1.53D-14 1.75D-09 XBig12= 2.78D-06 1.65D-04. 45 vectors produced by pass 5 Test12= 1.53D-14 1.75D-09 XBig12= 5.15D-09 7.88D-06. 16 vectors produced by pass 6 Test12= 1.53D-14 1.75D-09 XBig12= 1.23D-11 4.83D-07. 3 vectors produced by pass 7 Test12= 1.53D-14 1.75D-09 XBig12= 1.68D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 4.76D-15 Solved reduced A of dimension 334 with 57 vectors. Isotropic polarizability for W= 0.000000 112.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15099 -14.31698 -10.22485 -10.21971 -10.20820 Alpha occ. eigenvalues -- -10.17240 -10.17077 -10.16999 -10.16975 -1.06314 Alpha occ. eigenvalues -- -0.91866 -0.84167 -0.75459 -0.74227 -0.68936 Alpha occ. eigenvalues -- -0.62173 -0.59235 -0.53844 -0.51808 -0.50467 Alpha occ. eigenvalues -- -0.46812 -0.46158 -0.44947 -0.42668 -0.41084 Alpha occ. eigenvalues -- -0.40151 -0.38775 -0.36224 -0.34802 -0.33120 Alpha occ. eigenvalues -- -0.28715 -0.25826 -0.19813 Alpha virt. eigenvalues -- -0.01703 0.00072 0.00877 0.01226 0.02201 Alpha virt. eigenvalues -- 0.03198 0.03562 0.04863 0.05011 0.06697 Alpha virt. eigenvalues -- 0.07461 0.07573 0.08500 0.08770 0.10359 Alpha virt. eigenvalues -- 0.10690 0.11757 0.12498 0.13470 0.13823 Alpha virt. eigenvalues -- 0.14042 0.14645 0.15403 0.15678 0.16227 Alpha virt. eigenvalues -- 0.16748 0.17313 0.18659 0.19108 0.19517 Alpha virt. eigenvalues -- 0.20243 0.20742 0.20902 0.21181 0.21829 Alpha virt. eigenvalues -- 0.22308 0.22572 0.22915 0.23724 0.24388 Alpha virt. eigenvalues -- 0.25049 0.26017 0.27297 0.27971 0.28537 Alpha virt. eigenvalues -- 0.28841 0.29167 0.29354 0.33369 0.33490 Alpha virt. eigenvalues -- 0.34458 0.35535 0.36965 0.38082 0.40112 Alpha virt. eigenvalues -- 0.42711 0.46902 0.48156 0.50207 0.50669 Alpha virt. eigenvalues -- 0.51802 0.52739 0.53055 0.53260 0.53419 Alpha virt. eigenvalues -- 0.55267 0.56024 0.57210 0.58550 0.59154 Alpha virt. eigenvalues -- 0.59897 0.60368 0.62025 0.63660 0.64374 Alpha virt. eigenvalues -- 0.65172 0.65633 0.67071 0.67858 0.68866 Alpha virt. eigenvalues -- 0.70188 0.70727 0.72460 0.73244 0.75043 Alpha virt. eigenvalues -- 0.75946 0.76088 0.77301 0.79184 0.80701 Alpha virt. eigenvalues -- 0.82451 0.82615 0.82884 0.83189 0.84280 Alpha virt. eigenvalues -- 0.85009 0.85582 0.86843 0.87788 0.88355 Alpha virt. eigenvalues -- 0.89791 0.91954 0.97986 0.99530 1.00755 Alpha virt. eigenvalues -- 1.04331 1.05774 1.09003 1.12509 1.14806 Alpha virt. eigenvalues -- 1.15092 1.16752 1.17338 1.18167 1.21749 Alpha virt. eigenvalues -- 1.22812 1.24738 1.27516 1.29419 1.30774 Alpha virt. eigenvalues -- 1.32290 1.34543 1.35481 1.36701 1.37364 Alpha virt. eigenvalues -- 1.39412 1.42445 1.43700 1.44404 1.46636 Alpha virt. eigenvalues -- 1.49214 1.52418 1.55085 1.55942 1.58408 Alpha virt. eigenvalues -- 1.62052 1.64442 1.65859 1.68932 1.70128 Alpha virt. eigenvalues -- 1.73938 1.75353 1.78569 1.80293 1.83697 Alpha virt. eigenvalues -- 1.86705 1.88550 1.90276 1.92729 1.94502 Alpha virt. eigenvalues -- 1.98883 2.01570 2.03944 2.14274 2.16553 Alpha virt. eigenvalues -- 2.17409 2.20723 2.22912 2.24993 2.27997 Alpha virt. eigenvalues -- 2.31691 2.33142 2.37113 2.39701 2.39850 Alpha virt. eigenvalues -- 2.49468 2.49977 2.54937 2.60424 2.60499 Alpha virt. eigenvalues -- 2.62964 2.64240 2.64980 2.66788 2.72478 Alpha virt. eigenvalues -- 2.75192 2.77061 2.78048 2.79670 2.81831 Alpha virt. eigenvalues -- 2.83097 2.85307 2.87039 2.90340 2.93972 Alpha virt. eigenvalues -- 2.97398 3.03056 3.05494 3.10079 3.10387 Alpha virt. eigenvalues -- 3.11410 3.12488 3.15398 3.19155 3.20390 Alpha virt. eigenvalues -- 3.27867 3.28145 3.30279 3.31673 3.32219 Alpha virt. eigenvalues -- 3.34367 3.35244 3.37699 3.41661 3.42161 Alpha virt. eigenvalues -- 3.43228 3.46540 3.48027 3.50005 3.53217 Alpha virt. eigenvalues -- 3.57929 3.58919 3.60472 3.60859 3.61952 Alpha virt. eigenvalues -- 3.63460 3.66923 3.67897 3.75381 3.78051 Alpha virt. eigenvalues -- 3.78313 3.82430 3.82682 3.88511 3.92707 Alpha virt. eigenvalues -- 3.95401 3.96185 3.96633 4.00143 4.04702 Alpha virt. eigenvalues -- 4.06769 4.13372 4.17357 4.25023 4.33610 Alpha virt. eigenvalues -- 4.53904 4.55650 4.75515 4.82168 4.85993 Alpha virt. eigenvalues -- 5.00499 5.02753 5.04185 5.10139 5.11067 Alpha virt. eigenvalues -- 5.27152 5.36028 5.36815 5.50766 5.89329 Alpha virt. eigenvalues -- 6.98910 7.04138 7.08739 7.44926 7.52073 Alpha virt. eigenvalues -- 23.67644 23.99702 24.01334 24.03043 24.11248 Alpha virt. eigenvalues -- 24.14127 24.16482 35.71511 50.05438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.868209 0.197265 -0.098942 -0.193503 -0.006094 -0.016898 2 O 0.197265 8.466053 0.483178 0.030271 0.081040 -0.047177 3 C -0.098942 0.483178 6.032438 -0.004355 0.015103 -0.587543 4 C -0.193503 0.030271 -0.004355 6.953024 -0.317142 0.223689 5 C -0.006094 0.081040 0.015103 -0.317142 6.661491 0.073829 6 C -0.016898 -0.047177 -0.587543 0.223689 0.073829 5.523696 7 C 0.045525 0.036149 0.151375 -0.702431 0.422616 -0.043910 8 C 0.112902 -0.646848 -0.104495 -0.602299 -0.862673 0.529225 9 H -0.000424 0.005663 -0.072556 0.046567 -0.013442 0.034087 10 H 0.000104 -0.000498 0.035050 -0.009808 -0.003943 -0.131373 11 N 0.001235 0.000685 0.006609 0.065268 -0.122754 0.201432 12 H -0.000001 -0.000018 0.002233 -0.001529 -0.044219 -0.019722 13 H 0.000007 -0.000014 0.002995 -0.008217 0.048379 -0.020049 14 H 0.000334 -0.000466 0.017458 -0.020798 0.460888 -0.109023 15 H 0.001609 -0.007724 -0.139737 0.483989 -0.046773 0.047238 16 H 0.403791 -0.051057 0.024726 -0.013828 -0.002024 0.000014 17 H 0.418413 -0.034157 -0.049857 0.025453 0.018265 -0.000091 18 H 0.412926 -0.034884 -0.037268 0.031181 0.005496 0.002134 7 8 9 10 11 12 1 C 0.045525 0.112902 -0.000424 0.000104 0.001235 -0.000001 2 O 0.036149 -0.646848 0.005663 -0.000498 0.000685 -0.000018 3 C 0.151375 -0.104495 -0.072556 0.035050 0.006609 0.002233 4 C -0.702431 -0.602299 0.046567 -0.009808 0.065268 -0.001529 5 C 0.422616 -0.862673 -0.013442 -0.003943 -0.122754 -0.044219 6 C -0.043910 0.529225 0.034087 -0.131373 0.201432 -0.019722 7 C 6.408084 -0.509514 -0.107672 0.472494 -0.099827 0.048575 8 C -0.509514 7.947805 0.454438 -0.023597 0.020779 -0.006714 9 H -0.107672 0.454438 0.565527 -0.006646 -0.000861 0.000029 10 H 0.472494 -0.023597 -0.006646 0.583762 -0.005542 -0.000158 11 N -0.099827 0.020779 -0.000861 -0.005542 6.747069 0.364648 12 H 0.048575 -0.006714 0.000029 -0.000158 0.364648 0.455624 13 H -0.036962 -0.006821 -0.000036 0.005885 0.364798 -0.035914 14 H 0.010055 -0.021015 0.000096 -0.000414 -0.006364 0.006022 15 H -0.009228 0.008907 -0.000388 0.000102 -0.001027 -0.000032 16 H 0.000107 0.008000 -0.000069 -0.000001 -0.000001 -0.000000 17 H 0.002196 -0.005805 0.000101 -0.000002 0.000027 0.000001 18 H -0.004374 -0.001440 0.000090 0.000000 -0.000015 -0.000001 13 14 15 16 17 18 1 C 0.000007 0.000334 0.001609 0.403791 0.418413 0.412926 2 O -0.000014 -0.000466 -0.007724 -0.051057 -0.034157 -0.034884 3 C 0.002995 0.017458 -0.139737 0.024726 -0.049857 -0.037268 4 C -0.008217 -0.020798 0.483989 -0.013828 0.025453 0.031181 5 C 0.048379 0.460888 -0.046773 -0.002024 0.018265 0.005496 6 C -0.020049 -0.109023 0.047238 0.000014 -0.000091 0.002134 7 C -0.036962 0.010055 -0.009228 0.000107 0.002196 -0.004374 8 C -0.006821 -0.021015 0.008907 0.008000 -0.005805 -0.001440 9 H -0.000036 0.000096 -0.000388 -0.000069 0.000101 0.000090 10 H 0.005885 -0.000414 0.000102 -0.000001 -0.000002 0.000000 11 N 0.364798 -0.006364 -0.001027 -0.000001 0.000027 -0.000015 12 H -0.035914 0.006022 -0.000032 -0.000000 0.000001 -0.000001 13 H 0.455521 -0.000163 0.000033 0.000000 0.000000 -0.000000 14 H -0.000163 0.587921 -0.006588 -0.000002 0.000036 0.000055 15 H 0.000033 -0.006588 0.576932 0.000209 -0.001272 -0.001341 16 H 0.000000 -0.000002 0.000209 0.546628 -0.027751 -0.027170 17 H 0.000000 0.000036 -0.001272 -0.027751 0.573076 -0.051314 18 H -0.000000 0.000055 -0.001341 -0.027170 -0.051314 0.572198 Mulliken charges: 1 1 C -0.146457 2 O -0.477460 3 C 0.323587 4 C 0.014467 5 C -0.368044 6 C 0.340442 7 C -0.083259 8 C -0.290835 9 H 0.095497 10 H 0.084585 11 N -0.536158 12 H 0.231175 13 H 0.230559 14 H 0.081969 15 H 0.095094 16 H 0.138428 17 H 0.132683 18 H 0.133726 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.258380 2 O -0.477460 3 C 0.323587 4 C 0.109561 5 C -0.286075 6 C 0.340442 7 C 0.001327 8 C -0.195338 11 N -0.074423 APT charges: 1 1 C 0.571783 2 O -1.013303 3 C 0.553868 4 C -0.085595 5 C -0.099270 6 C 0.493702 7 C -0.078465 8 C -0.054939 9 H 0.055314 10 H 0.029381 11 N -0.758047 12 H 0.191115 13 H 0.194860 14 H 0.025832 15 H 0.059196 16 H -0.005869 17 H -0.040485 18 H -0.039079 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.486350 2 O -1.013303 3 C 0.553868 4 C -0.026399 5 C -0.073438 6 C 0.493702 7 C -0.049084 8 C 0.000375 11 N -0.372072 Electronic spatial extent (au): = 1375.4505 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5600 Y= -1.4314 Z= 1.1644 Tot= 1.9283 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8123 YY= -49.0163 ZZ= -58.6082 XY= -3.7897 XZ= -4.8202 YZ= -0.4584 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3333 YY= 1.1293 ZZ= -8.4626 XY= -3.7897 XZ= -4.8202 YZ= -0.4584 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5262 YYY= -0.3607 ZZZ= 1.0189 XYY= -8.2787 XXY= -10.1506 XXZ= 18.7544 XZZ= 7.0556 YZZ= -0.2546 YYZ= 0.9066 XYZ= 1.6260 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1190.4835 YYYY= -327.3463 ZZZZ= -76.0883 XXXY= -18.0616 XXXZ= -73.9389 YYYX= 10.1031 YYYZ= -1.1016 ZZZX= -4.4986 ZZZY= -0.4176 XXYY= -264.6403 XXZZ= -263.6409 YYZZ= -78.6114 XXYZ= -5.9914 YYXZ= -3.9472 ZZXY= -0.7914 N-N= 4.241261695661D+02 E-N=-1.785667864864D+03 KE= 4.005844467153D+02 Exact polarizability: 155.004 -0.890 114.193 0.545 0.058 68.785 Approx polarizability: 193.093 2.028 165.074 1.022 0.124 93.373 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.9987 -0.0011 -0.0011 -0.0008 6.9151 10.9146 Low frequencies --- 73.7070 149.2039 231.4113 Diagonal vibrational polarizability: 40.4903608 16.6775113 43.1027468 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 73.6900 149.2039 231.4103 Red. masses -- 3.1227 3.8789 3.2040 Frc consts -- 0.0100 0.0509 0.1011 IR Inten -- 5.8838 0.9706 3.3565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.28 0.00 0.00 -0.02 0.21 0.22 0.00 2 8 0.00 0.00 -0.15 -0.00 -0.00 0.28 -0.04 -0.01 -0.00 3 6 0.00 0.00 -0.12 0.00 -0.00 -0.02 -0.01 -0.14 -0.00 4 6 0.00 0.00 -0.18 0.00 -0.00 -0.11 -0.05 -0.13 0.00 5 6 0.00 -0.00 -0.11 0.00 -0.00 -0.12 -0.09 -0.05 0.00 6 6 0.00 -0.00 0.02 0.00 0.00 -0.03 -0.04 -0.01 0.00 7 6 -0.00 -0.00 0.05 0.00 -0.00 -0.17 0.03 -0.04 0.00 8 6 -0.00 0.00 -0.02 0.00 -0.00 -0.16 0.02 -0.12 0.00 9 1 -0.00 0.00 0.03 0.00 -0.00 -0.19 0.08 -0.14 0.00 10 1 -0.00 -0.00 0.15 0.00 -0.00 -0.22 0.07 -0.00 -0.00 11 7 -0.01 0.00 0.13 -0.01 -0.00 0.24 -0.07 0.16 -0.00 12 1 0.03 -0.02 0.11 0.06 0.02 0.37 -0.19 0.21 -0.01 13 1 0.03 -0.02 0.23 0.07 0.02 0.31 0.05 0.24 0.00 14 1 0.00 -0.00 -0.15 -0.00 0.00 -0.11 -0.14 -0.04 0.00 15 1 0.00 0.00 -0.27 -0.00 -0.00 -0.11 -0.08 -0.15 0.00 16 1 0.00 -0.00 0.41 0.00 0.00 0.25 0.10 0.47 -0.00 17 1 -0.21 0.19 0.39 -0.08 -0.33 -0.26 0.38 0.20 0.01 18 1 0.21 -0.19 0.39 0.09 0.33 -0.26 0.37 0.19 0.00 4 5 6 A A A Frequencies -- 240.6846 245.2811 363.5328 Red. masses -- 1.0442 1.1395 4.7137 Frc consts -- 0.0356 0.0404 0.3670 IR Inten -- 27.3373 1.4157 10.4342 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.03 2 8 -0.00 -0.00 0.01 -0.00 -0.00 -0.04 -0.00 0.01 -0.19 3 6 0.00 -0.00 0.01 -0.00 -0.00 -0.03 -0.00 0.00 0.24 4 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.18 5 6 -0.00 0.00 0.01 -0.00 0.00 0.07 0.01 -0.01 -0.15 6 6 -0.00 0.00 -0.01 -0.00 0.00 0.03 0.01 -0.01 -0.24 7 6 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 -0.21 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.23 9 1 0.00 -0.00 -0.02 0.00 -0.00 -0.02 -0.01 -0.00 0.31 10 1 0.00 0.00 -0.08 0.00 0.00 0.01 -0.00 -0.01 -0.30 11 7 -0.01 0.04 0.01 0.00 0.01 -0.04 -0.02 0.01 0.13 12 1 0.07 -0.25 -0.62 -0.01 -0.06 -0.21 0.10 0.05 0.31 13 1 0.02 -0.28 0.65 -0.02 -0.06 0.06 0.15 0.03 0.33 14 1 -0.00 0.00 0.06 -0.00 0.00 0.10 0.01 -0.01 -0.17 15 1 -0.00 -0.00 0.02 -0.00 -0.00 -0.02 0.01 0.00 0.20 16 1 0.00 0.01 -0.12 0.00 0.00 0.57 -0.01 -0.01 0.26 17 1 0.09 0.06 0.06 -0.37 -0.30 -0.26 -0.24 -0.06 -0.10 18 1 -0.08 -0.06 0.06 0.37 0.30 -0.26 0.20 0.06 -0.10 7 8 9 A A A Frequencies -- 370.0205 427.3170 432.5385 Red. masses -- 3.4922 3.0272 4.6961 Frc consts -- 0.2817 0.3257 0.5177 IR Inten -- 1.5373 0.5526 1.2904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.02 0.00 0.00 -0.00 -0.00 -0.18 0.12 0.00 2 8 -0.06 0.11 0.01 0.00 0.00 -0.02 -0.21 0.01 -0.00 3 6 -0.02 0.01 -0.01 0.00 0.00 0.01 -0.11 -0.15 0.00 4 6 0.09 -0.04 -0.01 -0.00 0.00 0.23 -0.03 -0.18 0.01 5 6 0.08 -0.16 0.01 0.00 -0.00 -0.22 -0.01 0.03 -0.01 6 6 0.10 -0.14 0.01 -0.00 -0.00 -0.02 0.15 0.15 -0.00 7 6 0.04 -0.13 0.01 -0.00 -0.00 0.20 0.09 0.17 0.00 8 6 -0.02 -0.02 -0.01 0.00 0.00 -0.20 0.08 -0.03 -0.00 9 1 -0.06 -0.01 -0.02 -0.00 0.00 -0.42 0.33 -0.14 -0.00 10 1 -0.05 -0.20 -0.01 -0.00 -0.00 0.42 0.12 0.19 0.02 11 7 0.06 0.24 -0.00 -0.01 0.01 0.01 0.23 -0.10 0.01 12 1 -0.26 0.31 -0.11 0.01 -0.04 -0.09 0.45 -0.15 0.06 13 1 0.33 0.39 0.06 0.02 -0.04 0.13 0.03 -0.20 -0.06 14 1 0.14 -0.17 0.03 0.01 -0.00 -0.45 -0.24 0.12 -0.03 15 1 0.15 0.01 -0.01 -0.00 0.00 0.48 -0.05 -0.20 0.01 16 1 -0.14 -0.14 -0.01 0.00 -0.00 0.08 -0.20 0.16 0.00 17 1 -0.30 0.04 0.00 -0.04 -0.04 -0.03 -0.14 0.10 -0.00 18 1 -0.32 0.03 0.01 0.04 0.03 -0.03 -0.14 0.10 0.00 10 11 12 A A A Frequencies -- 517.4559 533.8284 654.7914 Red. masses -- 2.0758 4.2643 2.0825 Frc consts -- 0.3275 0.7160 0.5261 IR Inten -- 56.6333 2.1934 263.8381 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.13 0.05 -0.00 -0.03 0.03 -0.00 2 8 0.00 0.00 -0.05 0.13 0.24 0.00 -0.03 -0.01 -0.00 3 6 0.00 -0.00 0.21 0.17 -0.10 -0.00 -0.00 0.03 0.05 4 6 -0.00 -0.00 -0.03 0.04 -0.09 -0.00 -0.06 0.04 -0.03 5 6 -0.00 -0.00 -0.05 -0.04 0.10 0.00 -0.05 -0.06 0.05 6 6 -0.00 0.00 0.21 -0.13 0.05 0.00 0.02 -0.03 -0.00 7 6 -0.00 0.00 -0.04 0.07 -0.02 0.00 0.13 -0.05 0.05 8 6 -0.00 -0.00 -0.03 0.10 -0.21 -0.00 0.11 0.09 -0.03 9 1 0.00 -0.00 -0.45 0.15 -0.22 0.00 0.11 0.09 -0.16 10 1 0.00 -0.00 -0.46 0.26 0.13 0.02 0.11 -0.06 -0.03 11 7 0.02 0.00 -0.02 -0.16 -0.05 -0.01 -0.11 -0.04 -0.12 12 1 -0.10 -0.02 -0.18 -0.05 -0.08 0.05 0.24 0.10 0.58 13 1 -0.11 -0.00 -0.19 -0.24 -0.11 -0.00 0.23 -0.12 0.57 14 1 -0.00 0.00 -0.46 -0.05 0.11 0.00 -0.01 -0.07 -0.04 15 1 -0.00 -0.00 -0.44 -0.17 -0.24 -0.00 -0.02 0.08 -0.17 16 1 0.00 -0.00 0.00 0.03 -0.32 -0.00 -0.04 0.06 -0.00 17 1 -0.03 0.02 0.01 -0.38 0.08 -0.01 -0.01 0.03 0.00 18 1 0.02 -0.02 0.01 -0.38 0.08 0.01 -0.00 0.02 0.00 13 14 15 A A A Frequencies -- 657.5040 721.9321 749.5990 Red. masses -- 3.2467 3.6302 3.0673 Frc consts -- 0.8270 1.1147 1.0155 IR Inten -- 126.2617 25.7500 7.6118 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.00 0.03 -0.02 -0.00 0.08 -0.05 0.00 2 8 -0.03 -0.04 -0.00 0.06 0.05 -0.02 0.15 0.13 0.01 3 6 -0.00 -0.05 0.04 -0.00 -0.00 0.26 -0.01 -0.00 -0.08 4 6 0.20 -0.08 -0.02 -0.06 -0.01 -0.14 -0.13 -0.06 0.04 5 6 0.17 0.13 0.04 -0.06 -0.03 0.12 -0.14 -0.09 -0.00 6 6 0.02 0.05 -0.01 0.01 0.00 -0.26 0.07 0.02 0.06 7 6 -0.17 0.08 0.04 -0.04 0.01 0.13 -0.11 0.03 -0.01 8 6 -0.15 -0.10 -0.03 -0.04 -0.02 -0.13 -0.11 -0.02 0.03 9 1 -0.09 -0.13 -0.15 -0.06 -0.01 -0.41 -0.15 -0.00 0.04 10 1 -0.15 0.10 -0.03 -0.06 -0.01 0.42 -0.21 -0.04 -0.19 11 7 -0.08 0.04 -0.10 0.09 0.01 0.06 0.15 0.02 -0.07 12 1 0.14 0.18 0.49 0.06 -0.04 -0.11 0.34 0.10 0.32 13 1 0.28 0.01 0.49 0.03 0.05 -0.12 0.32 -0.04 0.31 14 1 0.13 0.15 -0.03 -0.09 -0.02 0.48 -0.29 -0.03 -0.24 15 1 0.17 -0.11 -0.14 -0.08 -0.03 -0.35 -0.18 -0.10 -0.01 16 1 -0.01 0.03 -0.00 0.06 -0.09 0.00 0.18 -0.26 -0.01 17 1 0.05 -0.03 0.01 -0.04 0.00 -0.00 -0.06 -0.03 -0.00 18 1 0.05 -0.04 -0.00 -0.01 -0.02 0.00 -0.07 -0.02 0.01 16 17 18 A A A Frequencies -- 803.8808 835.7966 851.8024 Red. masses -- 1.2732 1.8982 4.6508 Frc consts -- 0.4848 0.7813 1.9882 IR Inten -- 5.7844 88.2208 13.7103 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.04 -0.03 0.00 2 8 0.00 0.00 -0.01 0.02 0.02 -0.02 0.06 0.07 0.01 3 6 -0.00 -0.00 0.01 -0.01 -0.00 0.13 -0.07 -0.01 -0.05 4 6 -0.00 -0.00 -0.09 0.01 -0.05 -0.07 0.12 -0.24 0.04 5 6 -0.00 -0.00 -0.09 -0.00 -0.05 -0.07 0.02 -0.24 0.03 6 6 0.00 0.00 0.03 0.01 0.00 0.14 0.01 -0.00 -0.07 7 6 -0.00 0.00 0.06 -0.01 0.04 -0.11 -0.03 0.24 0.04 8 6 -0.00 0.00 0.06 -0.00 0.04 -0.10 0.05 0.26 0.04 9 1 0.01 0.00 -0.38 0.03 0.03 0.55 0.29 0.17 -0.23 10 1 -0.01 -0.00 -0.43 -0.04 0.02 0.61 -0.14 0.17 -0.20 11 7 0.00 -0.00 -0.01 -0.03 -0.00 -0.04 -0.18 -0.03 0.04 12 1 0.00 0.02 0.05 -0.01 0.02 0.05 -0.27 -0.06 -0.13 13 1 0.01 0.00 -0.01 -0.01 -0.03 0.06 -0.27 -0.00 -0.14 14 1 -0.01 -0.00 0.54 -0.04 -0.03 0.31 -0.11 -0.20 -0.10 15 1 -0.01 -0.01 0.60 0.04 -0.03 0.36 0.29 -0.13 -0.19 16 1 0.01 -0.01 0.02 0.03 -0.04 0.02 0.10 -0.15 -0.01 17 1 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 0.00 18 1 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.03 -0.02 0.00 19 20 21 A A A Frequencies -- 920.2640 947.0726 1024.0947 Red. masses -- 1.3735 1.3390 2.6972 Frc consts -- 0.6853 0.7076 1.6666 IR Inten -- 0.4949 0.1865 0.1745 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 0.00 2 8 0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.02 -0.00 3 6 -0.00 -0.00 -0.04 0.00 -0.00 0.03 0.02 -0.00 0.00 4 6 -0.01 0.00 0.11 -0.00 -0.00 0.03 -0.05 0.19 -0.00 5 6 -0.00 0.00 -0.12 0.00 0.00 -0.03 0.00 -0.19 -0.00 6 6 0.00 0.00 0.04 -0.00 -0.00 -0.01 0.01 -0.01 0.00 7 6 -0.00 -0.00 -0.03 -0.00 0.00 0.11 -0.06 0.19 -0.00 8 6 -0.00 -0.00 0.03 0.00 0.00 -0.12 0.01 -0.19 -0.00 9 1 -0.00 -0.00 -0.18 0.01 -0.00 0.70 0.37 -0.34 0.00 10 1 -0.00 -0.00 0.16 -0.00 -0.00 -0.64 0.19 0.39 0.00 11 7 0.00 -0.00 -0.02 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 12 1 0.01 0.01 0.02 -0.01 -0.00 0.00 -0.03 0.01 0.03 13 1 0.01 -0.01 0.01 0.00 0.01 -0.01 0.03 0.00 0.04 14 1 0.00 -0.00 0.69 0.00 -0.00 0.19 0.32 -0.31 -0.00 15 1 -0.01 -0.00 -0.65 -0.00 -0.00 -0.17 0.22 0.39 0.00 16 1 0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.04 0.04 0.00 17 1 -0.00 0.01 0.00 -0.00 0.00 0.00 0.02 0.01 0.00 18 1 0.00 -0.01 0.00 0.00 -0.00 0.00 0.02 0.01 -0.00 22 23 24 A A A Frequencies -- 1056.4707 1092.7061 1149.8021 Red. masses -- 6.2546 1.4563 1.2320 Frc consts -- 4.1130 1.0245 0.9596 IR Inten -- 81.4102 6.1083 17.8394 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.32 -0.00 -0.03 0.00 -0.00 -0.01 -0.01 0.00 2 8 -0.24 0.30 0.00 0.01 -0.02 -0.00 -0.01 0.00 -0.00 3 6 -0.23 0.00 -0.00 0.01 0.05 0.00 0.02 0.01 0.00 4 6 0.00 0.04 -0.00 0.05 -0.02 0.00 0.06 -0.00 0.00 5 6 0.05 0.05 0.00 -0.02 -0.09 -0.00 -0.07 -0.00 -0.00 6 6 0.02 0.03 -0.01 -0.01 0.10 -0.00 0.00 -0.02 0.00 7 6 0.14 -0.07 0.00 0.03 -0.06 0.00 0.06 0.03 0.00 8 6 -0.00 -0.09 -0.00 -0.04 -0.04 -0.00 -0.05 -0.02 -0.00 9 1 0.25 -0.20 0.01 -0.36 0.08 0.00 -0.43 0.14 0.00 10 1 0.31 0.04 -0.02 0.12 0.01 -0.02 0.44 0.32 -0.00 11 7 -0.03 0.01 0.01 -0.01 0.08 0.00 0.01 -0.05 -0.00 12 1 0.08 -0.04 -0.01 0.57 -0.08 0.12 -0.30 0.03 -0.06 13 1 -0.17 -0.05 -0.06 -0.53 -0.23 -0.12 0.29 0.11 0.07 14 1 0.11 0.03 -0.00 -0.10 -0.07 0.01 -0.42 0.13 0.00 15 1 0.21 0.21 0.00 0.28 0.14 -0.00 0.24 0.13 -0.00 16 1 0.19 -0.19 -0.00 -0.05 0.07 0.00 -0.04 0.06 -0.00 17 1 0.18 -0.22 0.03 0.04 -0.00 0.01 0.04 -0.01 0.01 18 1 0.18 -0.22 -0.03 0.04 -0.00 -0.01 0.04 -0.01 -0.01 25 26 27 A A A Frequencies -- 1170.6733 1197.1999 1202.5110 Red. masses -- 1.2732 1.1458 1.4634 Frc consts -- 1.0281 0.9676 1.2468 IR Inten -- 1.2390 3.6768 25.3624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.14 0.03 0.00 0.00 -0.09 -0.11 -0.00 2 8 0.00 0.00 -0.06 -0.03 0.00 -0.00 -0.00 0.07 0.00 3 6 -0.00 -0.00 -0.00 0.03 -0.01 0.00 0.10 0.05 0.00 4 6 -0.00 0.00 0.00 -0.05 -0.02 -0.00 -0.00 -0.02 -0.00 5 6 -0.00 0.00 -0.00 0.05 -0.02 0.00 -0.01 -0.03 0.00 6 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 0.03 0.04 0.00 -0.03 0.02 -0.00 8 6 0.00 -0.00 0.00 -0.03 0.02 -0.00 0.03 -0.01 0.00 9 1 0.00 -0.00 -0.01 -0.43 0.19 0.00 0.02 0.00 -0.00 10 1 -0.00 -0.00 -0.00 0.31 0.26 -0.00 -0.09 -0.03 0.00 11 7 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 12 1 0.00 0.00 0.00 0.04 -0.00 0.01 -0.03 0.01 -0.01 13 1 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.03 0.01 0.01 14 1 0.00 0.00 0.00 0.52 -0.21 -0.00 -0.01 -0.03 -0.00 15 1 0.00 0.00 -0.02 -0.42 -0.30 0.00 -0.23 -0.20 -0.00 16 1 -0.00 0.00 -0.28 0.05 -0.05 -0.00 -0.41 0.60 0.00 17 1 0.38 -0.52 -0.18 -0.06 0.00 -0.01 0.39 -0.06 0.09 18 1 -0.37 0.52 -0.18 -0.07 0.01 0.01 0.39 -0.07 -0.09 28 29 30 A A A Frequencies -- 1258.4927 1281.6904 1330.8379 Red. masses -- 3.3644 4.1356 2.7997 Frc consts -- 3.1395 4.0028 2.9216 IR Inten -- 371.9941 31.2710 22.8534 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 0.00 -0.03 0.02 0.00 0.06 0.02 0.00 2 8 -0.22 0.00 -0.00 0.07 -0.01 0.00 -0.06 -0.04 -0.00 3 6 0.30 -0.03 0.00 -0.08 0.05 -0.00 0.02 0.28 0.00 4 6 0.07 0.09 0.00 -0.16 0.03 -0.00 -0.03 -0.08 -0.00 5 6 -0.09 -0.06 -0.00 0.15 -0.02 0.00 0.11 -0.09 0.00 6 6 0.09 -0.03 -0.00 0.38 0.10 -0.01 -0.06 0.09 0.00 7 6 -0.03 0.08 0.00 0.06 0.01 0.00 -0.13 -0.10 -0.00 8 6 0.02 -0.01 0.00 -0.05 -0.12 0.00 0.09 -0.05 0.00 9 1 -0.18 0.08 -0.00 -0.38 -0.00 -0.00 0.35 -0.15 0.00 10 1 -0.49 -0.26 0.00 -0.19 -0.21 -0.00 0.38 0.29 0.00 11 7 -0.03 0.01 0.01 -0.19 -0.04 0.02 0.02 -0.01 -0.00 12 1 0.02 -0.01 0.00 -0.43 -0.01 -0.10 -0.08 0.02 -0.03 13 1 -0.16 -0.06 -0.05 -0.23 -0.03 -0.05 0.14 0.05 0.04 14 1 -0.35 0.04 0.00 -0.35 0.20 -0.01 -0.45 0.12 0.00 15 1 -0.18 -0.10 -0.00 -0.29 -0.05 -0.00 -0.26 -0.26 -0.00 16 1 0.14 -0.12 -0.00 -0.01 0.00 0.00 0.11 -0.10 -0.00 17 1 -0.33 0.05 -0.02 0.05 0.00 -0.00 -0.17 0.01 -0.04 18 1 -0.33 0.05 0.02 0.05 0.00 0.00 -0.17 0.01 0.04 31 32 33 A A A Frequencies -- 1359.9013 1470.8359 1474.3519 Red. masses -- 1.7418 2.5857 1.2103 Frc consts -- 1.8978 3.2957 1.5501 IR Inten -- 13.3010 1.1167 13.5607 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 -0.04 0.00 0.00 0.06 -0.07 -0.00 2 8 -0.03 0.02 -0.00 -0.02 0.04 0.00 0.03 -0.01 -0.00 3 6 0.03 0.00 0.00 0.04 -0.14 0.00 -0.00 -0.03 -0.00 4 6 -0.08 -0.07 -0.00 -0.13 0.03 -0.00 -0.05 -0.02 -0.00 5 6 0.03 -0.01 0.00 0.16 0.03 0.00 0.03 0.02 0.00 6 6 -0.05 0.15 0.00 -0.00 -0.15 -0.00 0.02 -0.02 -0.00 7 6 -0.05 -0.01 -0.00 -0.16 0.00 -0.00 -0.02 -0.02 0.00 8 6 0.14 -0.04 0.00 0.14 0.06 0.00 -0.01 0.02 -0.00 9 1 -0.44 0.20 -0.00 -0.21 0.22 -0.00 0.04 0.01 0.00 10 1 -0.31 -0.20 0.00 0.22 0.31 -0.00 0.11 0.08 -0.00 11 7 0.02 -0.04 -0.00 -0.00 0.06 -0.00 -0.01 0.01 0.00 12 1 -0.24 0.03 -0.06 0.25 -0.01 0.05 0.03 -0.01 0.00 13 1 0.27 0.10 0.06 -0.22 -0.08 -0.04 -0.04 -0.01 -0.01 14 1 0.30 -0.12 -0.00 -0.42 0.26 0.00 0.01 0.03 -0.00 15 1 0.45 0.32 0.00 0.10 0.22 0.00 0.14 0.13 0.00 16 1 0.03 -0.05 -0.00 0.09 -0.26 -0.00 -0.22 0.52 0.01 17 1 -0.00 0.01 0.01 0.24 0.01 0.04 -0.41 0.31 0.19 18 1 -0.00 0.01 -0.01 0.24 0.01 -0.04 -0.41 0.32 -0.19 34 35 36 A A A Frequencies -- 1488.8029 1502.5554 1543.9965 Red. masses -- 1.0456 1.0689 2.3993 Frc consts -- 1.3655 1.4218 3.3699 IR Inten -- 9.9772 42.5860 306.7628 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.03 -0.04 -0.00 -0.02 0.02 0.00 2 8 -0.00 0.00 -0.01 -0.02 -0.01 -0.00 -0.04 0.01 -0.00 3 6 0.00 -0.00 -0.00 0.01 0.02 0.00 0.17 0.01 0.00 4 6 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.09 -0.10 -0.00 5 6 0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.09 0.07 0.00 6 6 -0.00 -0.00 -0.00 0.01 0.02 -0.00 0.16 0.03 -0.00 7 6 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.07 -0.11 0.00 8 6 0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.11 0.09 -0.00 9 1 -0.00 0.00 -0.00 0.05 -0.03 0.00 0.41 -0.11 0.00 10 1 0.00 0.00 -0.00 0.00 -0.02 0.00 0.39 0.23 -0.00 11 7 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.03 -0.01 0.01 12 1 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.07 -0.01 -0.03 13 1 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.06 -0.01 -0.03 14 1 -0.00 0.00 0.00 0.05 -0.03 -0.00 0.41 -0.11 -0.00 15 1 -0.00 -0.00 -0.02 -0.03 -0.04 -0.00 0.39 0.25 0.00 16 1 0.00 -0.00 0.72 0.14 -0.37 0.01 0.04 -0.11 -0.00 17 1 0.48 0.04 0.06 0.22 0.48 0.37 0.10 -0.14 -0.09 18 1 -0.48 -0.05 0.07 0.21 0.48 -0.37 0.10 -0.14 0.09 37 38 39 A A A Frequencies -- 1622.2358 1651.5078 1660.2289 Red. masses -- 6.1763 1.4360 2.6966 Frc consts -- 9.5765 2.3076 4.3793 IR Inten -- 3.5253 39.8726 30.5444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 2 8 0.02 0.03 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 3 6 0.01 -0.35 -0.00 0.06 -0.00 0.00 -0.11 0.01 -0.00 4 6 0.11 0.24 0.00 -0.07 -0.02 -0.00 0.13 0.04 0.00 5 6 0.08 -0.19 -0.00 0.08 -0.02 -0.00 -0.17 0.04 -0.00 6 6 -0.03 0.37 0.00 -0.05 0.01 0.02 0.15 -0.01 0.01 7 6 -0.09 -0.22 -0.00 0.08 0.03 -0.00 -0.16 -0.05 -0.00 8 6 -0.07 0.18 0.00 -0.09 0.01 -0.00 0.17 -0.03 0.00 9 1 0.22 0.08 0.00 0.08 -0.06 0.00 -0.18 0.11 0.00 10 1 0.30 0.07 0.00 -0.08 -0.09 0.00 0.12 0.17 0.00 11 7 0.00 -0.06 -0.00 -0.07 -0.01 0.02 -0.09 -0.01 0.02 12 1 -0.26 0.02 -0.06 0.55 -0.31 -0.21 0.49 -0.29 -0.21 13 1 0.25 0.10 0.05 0.47 0.46 -0.20 0.34 0.40 -0.21 14 1 -0.26 -0.08 0.00 -0.11 0.05 0.00 0.19 -0.10 0.00 15 1 -0.38 -0.11 -0.00 0.05 0.07 0.00 -0.11 -0.14 0.00 16 1 -0.05 0.07 0.00 0.00 -0.02 0.00 -0.01 0.03 0.00 17 1 0.00 -0.00 0.00 0.02 -0.01 -0.01 -0.03 0.02 0.02 18 1 -0.00 -0.01 -0.00 0.02 -0.01 0.01 -0.03 0.02 -0.02 40 41 42 A A A Frequencies -- 3002.1324 3057.1567 3127.7667 Red. masses -- 1.0344 1.1061 1.0990 Frc consts -- 5.4928 6.0907 6.3347 IR Inten -- 70.0699 45.7739 26.2104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.00 0.00 0.00 -0.09 -0.08 -0.05 -0.00 2 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 10 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 15 1 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.02 -0.02 0.00 16 1 0.27 0.13 0.00 -0.00 -0.00 -0.02 0.87 0.41 0.00 17 1 -0.08 -0.37 0.56 -0.09 -0.40 0.57 0.01 0.10 -0.16 18 1 -0.08 -0.36 -0.56 0.09 0.40 0.58 0.01 0.10 0.17 43 44 45 A A A Frequencies -- 3157.3376 3157.9047 3183.6243 Red. masses -- 1.0891 1.0882 1.0929 Frc consts -- 6.3968 6.3935 6.5263 IR Inten -- 18.2870 21.1167 7.9462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.03 -0.08 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 0.01 -0.01 0.00 0.05 -0.06 0.00 0.02 -0.02 0.00 8 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.03 -0.08 -0.00 9 1 -0.01 -0.02 -0.00 -0.11 -0.29 -0.00 0.36 0.88 0.00 10 1 -0.12 0.15 -0.00 -0.56 0.74 -0.01 -0.19 0.24 -0.00 11 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 14 1 0.35 0.90 0.01 -0.06 -0.17 -0.00 -0.01 -0.03 -0.00 15 1 0.09 -0.13 0.00 -0.03 0.04 -0.00 -0.01 0.01 -0.00 16 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 46 47 48 A A A Frequencies -- 3202.2569 3540.4694 3628.4626 Red. masses -- 1.0908 1.0483 1.0971 Frc consts -- 6.5905 7.7419 8.5101 IR Inten -- 7.8365 16.1186 18.6459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 0.05 -0.07 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 7 0.00 -0.00 0.00 -0.04 -0.01 0.03 0.01 -0.08 -0.00 12 1 0.00 0.00 -0.00 0.21 0.63 -0.24 0.22 0.62 -0.26 13 1 0.00 -0.00 -0.00 0.38 -0.54 -0.25 -0.38 0.53 0.27 14 1 0.06 0.15 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 -0.59 0.79 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 1 0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 18 1 0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 383.000 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 123.06841 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 369.504799 1828.456743 2184.570427 X 0.999866 -0.015813 -0.004216 Y 0.015805 0.999873 -0.001920 Z 0.004246 0.001853 0.999989 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23441 0.04737 0.03965 Rotational constants (GHZ): 4.88422 0.98703 0.82613 Zero-point vibrational energy 390722.0 (Joules/Mol) 93.38479 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.02 214.67 332.95 346.29 352.90 (Kelvin) 523.04 532.38 614.81 622.33 744.50 768.06 942.10 946.00 1038.70 1078.51 1156.61 1202.52 1225.55 1324.05 1362.63 1473.44 1520.03 1572.16 1654.31 1684.34 1722.50 1730.15 1810.69 1844.07 1914.78 1956.59 2116.20 2121.26 2142.06 2161.84 2221.47 2334.04 2376.15 2388.70 4319.40 4398.57 4500.16 4542.70 4543.52 4580.53 4607.33 5093.95 5220.55 Zero-point correction= 0.148818 (Hartree/Particle) Thermal correction to Energy= 0.162214 Thermal correction to Enthalpy= 0.163427 Thermal correction to Gibbs Free Energy= 0.103205 Sum of electronic and zero-point Energies= -402.106244 Sum of electronic and thermal Energies= -402.092848 Sum of electronic and thermal Enthalpies= -402.091635 Sum of electronic and thermal Free Energies= -402.151856 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.791 40.776 98.667 Electronic 0.000 0.000 0.000 Translational 1.142 2.981 41.581 Rotational 1.142 2.981 29.527 Vibrational 99.507 34.815 27.559 Vibration 1 0.766 1.975 4.546 Vibration 2 0.781 1.936 3.163 Vibration 3 0.808 1.867 2.327 Vibration 4 0.812 1.857 2.254 Vibration 5 0.814 1.852 2.219 Vibration 6 0.876 1.705 1.515 Vibration 7 0.880 1.696 1.485 Vibration 8 0.918 1.610 1.247 Vibration 9 0.922 1.602 1.228 Vibration 10 0.987 1.464 0.952 Vibration 11 1.001 1.436 0.907 Vibration 12 1.111 1.228 0.634 Vibration 13 1.114 1.224 0.629 Vibration 14 1.179 1.114 0.520 Vibration 15 1.208 1.067 0.479 Q Log10(Q) Ln(Q) Total Bot 0.111080D-36 -36.954366 -85.090572 Total V=0 0.214972D+17 16.332381 37.606698 Vib (Bot) 0.174793D-50 -50.757476 -116.873409 Vib (Bot) 1 0.360090D+01 0.556411 1.281184 Vib (Bot) 2 0.176098D+01 0.245755 0.565872 Vib (Bot) 3 0.111489D+01 0.047233 0.108757 Vib (Bot) 4 0.106921D+01 0.029063 0.066921 Vib (Bot) 5 0.104782D+01 0.020285 0.046708 Vib (Bot) 6 0.678302D+00 -0.168577 -0.388163 Vib (Bot) 7 0.664603D+00 -0.177438 -0.408565 Vib (Bot) 8 0.560774D+00 -0.251212 -0.578438 Vib (Bot) 9 0.552603D+00 -0.257587 -0.593115 Vib (Bot) 10 0.441558D+00 -0.355012 -0.817446 Vib (Bot) 11 0.423960D+00 -0.372675 -0.858115 Vib (Bot) 12 0.319638D+00 -0.495342 -1.140568 Vib (Bot) 13 0.317712D+00 -0.497966 -1.146609 Vib (Bot) 14 0.276017D+00 -0.559064 -1.287294 Vib (Bot) 15 0.260212D+00 -0.584672 -1.346257 Vib (V=0) 0.338276D+03 2.529271 5.823861 Vib (V=0) 1 0.413545D+01 0.616523 1.419596 Vib (V=0) 2 0.233059D+01 0.367466 0.846121 Vib (V=0) 3 0.172188D+01 0.236002 0.543415 Vib (V=0) 4 0.168034D+01 0.225398 0.518999 Vib (V=0) 5 0.166100D+01 0.220369 0.507419 Vib (V=0) 6 0.134267D+01 0.127969 0.294660 Vib (V=0) 7 0.133168D+01 0.124401 0.286444 Vib (V=0) 8 0.125131D+01 0.097365 0.224191 Vib (V=0) 9 0.124523D+01 0.095250 0.219322 Vib (V=0) 10 0.116706D+01 0.067094 0.154490 Vib (V=0) 11 0.115555D+01 0.062788 0.144574 Vib (V=0) 12 0.109344D+01 0.038794 0.089326 Vib (V=0) 13 0.109240D+01 0.038383 0.088380 Vib (V=0) 14 0.107113D+01 0.029841 0.068711 Vib (V=0) 15 0.106366D+01 0.026802 0.061714 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.100365D+09 8.001584 18.424327 Rotational 0.633180D+06 5.801527 13.358509 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000731 0.000003143 -0.000202348 2 8 0.000004966 -0.000005414 0.000127488 3 6 -0.000001037 -0.000002670 0.000013765 4 6 0.000050065 -0.000001447 0.000069722 5 6 -0.000068767 -0.000004841 0.000017185 6 6 -0.000137797 0.000012582 -0.000035413 7 6 0.000070474 0.000007358 -0.000081732 8 6 0.000002613 0.000005627 -0.000044366 9 1 0.000022319 0.000003517 -0.000008660 10 1 -0.000004736 -0.000001632 0.000014591 11 7 0.000060720 -0.000029439 0.000023964 12 1 -0.000006721 0.000011836 0.000011581 13 1 0.000008150 0.000007040 -0.000006624 14 1 0.000012968 -0.000004798 -0.000003281 15 1 0.000007476 0.000000861 0.000000601 16 1 -0.000011315 0.000000271 0.000020745 17 1 -0.000003264 0.000002820 0.000040645 18 1 -0.000005383 -0.000004814 0.000042135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202348 RMS 0.000046094 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101928 RMS 0.000025827 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00312 0.00320 0.01244 0.01620 0.01676 Eigenvalues --- 0.01774 0.02033 0.02093 0.02361 0.02544 Eigenvalues --- 0.02576 0.02796 0.02854 0.08615 0.08653 Eigenvalues --- 0.10949 0.11406 0.11787 0.12557 0.12877 Eigenvalues --- 0.13623 0.15144 0.17593 0.18269 0.18432 Eigenvalues --- 0.19178 0.19642 0.20275 0.22491 0.27836 Eigenvalues --- 0.31903 0.32390 0.32617 0.33979 0.34497 Eigenvalues --- 0.35117 0.35475 0.35879 0.36750 0.37554 Eigenvalues --- 0.40290 0.41696 0.45199 0.45950 0.46022 Eigenvalues --- 0.46166 0.48631 0.52245 Angle between quadratic step and forces= 68.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042616 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68317 0.00010 0.00000 0.00050 0.00050 2.68367 R2 2.05604 0.00000 0.00000 -0.00001 -0.00001 2.05603 R3 2.06844 -0.00001 0.00000 -0.00009 -0.00009 2.06835 R4 2.06834 -0.00001 0.00000 -0.00008 -0.00008 2.06826 R5 2.59380 -0.00000 0.00000 -0.00006 -0.00006 2.59374 R6 2.63104 -0.00001 0.00000 0.00004 0.00004 2.63108 R7 2.63872 -0.00007 0.00000 -0.00016 -0.00016 2.63856 R8 2.63596 -0.00006 0.00000 -0.00017 -0.00017 2.63578 R9 2.04300 -0.00000 0.00000 0.00001 0.00001 2.04301 R10 2.63390 -0.00005 0.00000 -0.00009 -0.00009 2.63380 R11 2.04994 0.00001 0.00000 0.00004 0.00004 2.04997 R12 2.64833 -0.00010 0.00000 -0.00029 -0.00029 2.64803 R13 2.65939 0.00007 0.00000 0.00032 0.00032 2.65970 R14 2.61671 -0.00003 0.00000 -0.00000 -0.00000 2.61671 R15 2.04988 0.00001 0.00000 0.00005 0.00005 2.04993 R16 2.04718 -0.00002 0.00000 -0.00006 -0.00006 2.04712 R17 1.91082 -0.00001 0.00000 0.00002 0.00002 1.91084 R18 1.91086 -0.00000 0.00000 0.00003 0.00003 1.91089 A1 1.85064 -0.00002 0.00000 -0.00021 -0.00021 1.85043 A2 1.94496 -0.00004 0.00000 -0.00036 -0.00036 1.94460 A3 1.94477 -0.00004 0.00000 -0.00035 -0.00035 1.94442 A4 1.90709 0.00003 0.00000 0.00028 0.00028 1.90737 A5 1.90736 0.00003 0.00000 0.00025 0.00025 1.90761 A6 1.90780 0.00004 0.00000 0.00040 0.00040 1.90820 A7 2.05822 0.00002 0.00000 -0.00003 -0.00003 2.05818 A8 2.17939 0.00006 0.00000 0.00020 0.00020 2.17959 A9 2.02726 -0.00003 0.00000 -0.00009 -0.00009 2.02717 A10 2.07654 -0.00003 0.00000 -0.00011 -0.00011 2.07643 A11 2.09596 0.00001 0.00000 0.00003 0.00003 2.09599 A12 2.11346 0.00001 0.00000 0.00003 0.00003 2.11349 A13 2.07377 -0.00001 0.00000 -0.00007 -0.00007 2.07370 A14 2.11800 0.00001 0.00000 0.00002 0.00002 2.11802 A15 2.07723 0.00000 0.00000 0.00002 0.00002 2.07726 A16 2.08795 -0.00001 0.00000 -0.00004 -0.00004 2.08790 A17 2.05845 -0.00000 0.00000 -0.00001 -0.00001 2.05844 A18 2.11606 -0.00000 0.00000 -0.00010 -0.00010 2.11596 A19 2.10722 0.00001 0.00000 0.00010 0.00010 2.10732 A20 2.11193 0.00001 0.00000 0.00002 0.00002 2.11195 A21 2.08731 -0.00000 0.00000 0.00007 0.00007 2.08739 A22 2.08394 -0.00001 0.00000 -0.00009 -0.00009 2.08385 A23 2.10550 0.00001 0.00000 0.00004 0.00004 2.10554 A24 2.07412 -0.00000 0.00000 0.00001 0.00001 2.07413 A25 2.10356 -0.00001 0.00000 -0.00005 -0.00005 2.10351 A26 1.98945 -0.00000 0.00000 -0.00025 -0.00025 1.98921 A27 1.98918 0.00000 0.00000 -0.00029 -0.00029 1.98889 A28 1.92360 -0.00001 0.00000 -0.00039 -0.00039 1.92321 D1 3.13732 0.00000 0.00000 0.00038 0.00038 3.13770 D2 -1.07246 0.00000 0.00000 0.00038 0.00038 -1.07207 D3 1.06369 -0.00000 0.00000 0.00039 0.00039 1.06409 D4 0.00693 -0.00000 0.00000 -0.00062 -0.00062 0.00631 D5 -3.13605 -0.00000 0.00000 -0.00059 -0.00059 -3.13665 D6 3.14014 0.00000 0.00000 0.00012 0.00012 3.14026 D7 0.00009 0.00000 0.00000 0.00007 0.00007 0.00016 D8 -0.00003 0.00000 0.00000 0.00009 0.00009 0.00007 D9 -3.14008 0.00000 0.00000 0.00004 0.00004 -3.14004 D10 -3.14128 -0.00000 0.00000 -0.00005 -0.00005 -3.14133 D11 0.00012 0.00000 0.00000 -0.00007 -0.00007 0.00005 D12 -0.00099 -0.00000 0.00000 -0.00003 -0.00003 -0.00101 D13 3.14041 -0.00000 0.00000 -0.00005 -0.00005 3.14036 D14 -0.00019 -0.00000 0.00000 -0.00011 -0.00011 -0.00030 D15 3.13766 -0.00000 0.00000 -0.00017 -0.00017 3.13749 D16 3.13990 -0.00000 0.00000 -0.00006 -0.00006 3.13983 D17 -0.00544 -0.00000 0.00000 -0.00012 -0.00012 -0.00556 D18 0.00137 0.00000 0.00000 0.00006 0.00006 0.00144 D19 3.08545 -0.00000 0.00000 -0.00003 -0.00003 3.08542 D20 -3.13646 0.00000 0.00000 0.00012 0.00012 -3.13633 D21 -0.05238 0.00000 0.00000 0.00003 0.00003 -0.05235 D22 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00238 D23 3.13589 -0.00000 0.00000 -0.00005 -0.00005 3.13584 D24 -3.08677 0.00000 0.00000 0.00011 0.00011 -3.08666 D25 0.05150 -0.00000 0.00000 0.00005 0.00005 0.05156 D26 0.47164 0.00001 0.00000 0.00181 0.00181 0.47345 D27 2.70068 -0.00000 0.00000 0.00077 0.00077 2.70146 D28 -2.72907 0.00001 0.00000 0.00170 0.00170 -2.72736 D29 -0.50002 -0.00001 0.00000 0.00067 0.00067 -0.49935 D30 0.00223 0.00000 0.00000 -0.00002 -0.00002 0.00221 D31 -3.13916 -0.00000 0.00000 -0.00000 -0.00000 -3.13916 D32 -3.13605 0.00000 0.00000 0.00003 0.00003 -3.13601 D33 0.00575 0.00000 0.00000 0.00005 0.00005 0.00580 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002500 0.001800 NO RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-1.332096D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4201 -DE/DX = 0.0001 ! ! R2 R(1,16) 1.088 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3725 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3963 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3948 -DE/DX = -0.0001 ! ! R9 R(4,15) 1.0811 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3937 -DE/DX = -0.0001 ! ! R11 R(5,14) 1.0848 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4013 -DE/DX = -0.0001 ! ! R13 R(6,11) 1.4075 -DE/DX = 0.0001 ! ! R14 R(7,8) 1.3847 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0848 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0112 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0112 -DE/DX = 0.0 ! ! A1 A(2,1,16) 106.0216 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.4174 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.4073 -DE/DX = 0.0 ! ! A4 A(16,1,17) 109.284 -DE/DX = 0.0 ! ! A5 A(16,1,18) 109.2981 -DE/DX = 0.0 ! ! A6 A(17,1,18) 109.332 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.9252 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.8813 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 116.1482 -DE/DX = 0.0 ! ! A10 A(4,3,8) 118.9705 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.0915 -DE/DX = 0.0 ! ! A12 A(3,4,15) 121.0939 -DE/DX = 0.0 ! ! A13 A(5,4,15) 118.8145 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.3534 -DE/DX = 0.0 ! ! A15 A(4,5,14) 119.0181 -DE/DX = 0.0 ! ! A16 A(6,5,14) 119.6281 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.9401 -DE/DX = 0.0 ! ! A18 A(5,6,11) 121.2357 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.7407 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.0057 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.5984 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3956 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.6386 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.8389 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.5225 -DE/DX = 0.0 ! ! A26 A(6,11,12) 113.9732 -DE/DX = 0.0 ! ! A27 A(6,11,13) 113.9549 -DE/DX = 0.0 ! ! A28 A(12,11,13) 110.1918 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 179.777 -DE/DX = 0.0 ! ! D2 D(17,1,2,3) -61.4253 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 60.9678 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.3613 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -179.7167 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.9238 -DE/DX = 0.0 ! ! D7 D(2,3,4,15) 0.009 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0038 -DE/DX = 0.0 ! ! D9 D(8,3,4,15) -179.911 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.985 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0027 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.0581 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.9297 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.0175 -DE/DX = 0.0 ! ! D15 D(3,4,5,14) 179.7648 -DE/DX = 0.0 ! ! D16 D(15,4,5,6) 179.8993 -DE/DX = 0.0 ! ! D17 D(15,4,5,14) -0.3185 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0823 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 176.7813 -DE/DX = 0.0 ! ! D20 D(14,5,6,7) -179.6987 -DE/DX = 0.0 ! ! D21 D(14,5,6,11) -2.9996 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.1366 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.6702 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -176.8527 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 2.954 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 27.1266 -DE/DX = 0.0 ! ! D27 D(5,6,11,13) 154.7822 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) -156.2664 -DE/DX = 0.0 ! ! D29 D(7,6,11,13) -28.6108 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.1269 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -179.8607 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) -179.6803 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) 0.3322 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.758634D+00 0.192825D+01 0.643196D+01 x 0.530118D+00 0.134742D+01 0.449453D+01 y 0.463003D+00 0.117684D+01 0.392550D+01 z -0.283070D+00 -0.719493D+00 -0.239997D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.112661D+03 0.166946D+02 0.185753D+02 aniso 0.747257D+02 0.110732D+02 0.123206D+02 xx 0.136896D+03 0.202858D+02 0.225710D+02 yx -0.447565D-01 -0.663224D-02 -0.737936D-02 yy 0.687841D+02 0.101927D+02 0.113410D+02 zx 0.202974D+02 0.300777D+01 0.334659D+01 zy -0.413009D+00 -0.612017D-01 -0.680961D-01 zz 0.132303D+03 0.196053D+02 0.218138D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00386575 0.00381794 0.00307790 8 1.86908917 -1.63392613 -1.00154169 6 4.19593966 -1.66592223 0.14412652 6 4.86176418 -0.21827825 2.23777345 6 7.28674286 -0.40230266 3.25457494 6 9.08847724 -2.01964074 2.21756578 6 8.39300477 -3.46327673 0.10904094 6 5.98833186 -3.29145475 -0.90839468 1 5.46507161 -4.41742642 -2.53607752 1 9.75873203 -4.73124378 -0.74481062 7 11.57089913 -2.10932957 3.16724381 1 11.71661944 -1.61799468 5.00805904 1 12.46213619 -3.77047829 2.85470794 1 7.77242345 0.74590495 4.88183296 1 3.52432596 1.05917737 3.10565563 1 -1.67280893 -0.25515651 -1.16947455 1 -0.46261902 -0.48287934 1.96040024 1 0.59445054 1.98165205 -0.08763525 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.758634D+00 0.192825D+01 0.643196D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.758634D+00 0.192825D+01 0.643196D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.112661D+03 0.166946D+02 0.185753D+02 aniso 0.747257D+02 0.110732D+02 0.123206D+02 xx 0.146559D+03 0.217179D+02 0.241644D+02 yx -0.168775D+02 -0.250098D+01 -0.278272D+01 yy 0.909718D+02 0.134806D+02 0.149992D+02 zx 0.189070D+02 0.280172D+01 0.311734D+01 zy 0.182945D+02 0.271096D+01 0.301635D+01 zz 0.100451D+03 0.148854D+02 0.165622D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C7H9N1O1\ESSELMAN\12-Ma y-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C7H9ON 4-aminoanisole (toluene 383)\\0,1\C,0.0004474167 ,0.0001570835,-0.0032702653\O,-0.0015332211,-0.000560608,1.4166030632\ C,1.2103049289,-0.0006410955,2.0611398653\C,2.4494616889,0.0078416249, 1.4264156644\C,3.6221228719,0.0086410371,2.1817827205\C,3.5872329508,0 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FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 47 minutes 40.1 seconds. Elapsed time: 0 days 0 hours 3 minutes 0.4 seconds. File lengths (MBytes): RWF= 180 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 09:01:23 2026.