Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/165344/Gau-337611.inp" -scrdir="/scratch/webmo-1704971/165344/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 337612. 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 25-Sep-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 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; -------------------------------------- C7H6NF3 para-trifluoromethylaniline Cs -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 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 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 N 5 B9 6 A8 7 D7 0 H 10 B10 5 A9 6 D8 0 H 10 B11 5 A10 6 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 4 A12 5 D11 0 F 1 B14 2 A13 3 D12 0 F 1 B15 2 A14 3 D13 0 F 1 B16 2 A15 3 D14 0 Variables: B1 1.4953 B2 1.3935 B3 1.38422 B4 1.40174 B5 1.40174 B6 1.3935 B7 1.08238 B8 1.08424 B9 1.38876 B10 1.00886 B11 1.00886 B12 1.08424 B13 1.08238 B14 1.3601 B15 1.35226 B16 1.35226 A1 120.36966 A2 120.50779 A3 120.62965 A4 118.51222 A5 119.21226 A6 119.86973 A7 119.74978 A8 120.70897 A9 116.22293 A10 116.22293 A11 119.74978 A12 119.6221 A13 112.4332 A14 112.37928 A15 112.37928 D1 177.61597 D2 -0.19957 D3 0.25475 D4 0.13706 D5 -179.91112 D6 -179.53266 D7 -177.23686 D8 -23.42227 D9 -159.66218 D10 179.53266 D11 -179.97419 D12 -88.72478 D13 151.71052 D14 30.83991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4953 estimate D2E/DX2 ! ! R2 R(1,15) 1.3601 estimate D2E/DX2 ! ! R3 R(1,16) 1.3523 estimate D2E/DX2 ! ! R4 R(1,17) 1.3523 estimate D2E/DX2 ! ! R5 R(2,3) 1.3935 estimate D2E/DX2 ! ! R6 R(2,7) 1.3935 estimate D2E/DX2 ! ! R7 R(3,4) 1.3842 estimate D2E/DX2 ! ! R8 R(3,14) 1.0824 estimate D2E/DX2 ! ! R9 R(4,5) 1.4017 estimate D2E/DX2 ! ! R10 R(4,13) 1.0842 estimate D2E/DX2 ! ! R11 R(5,6) 1.4017 estimate D2E/DX2 ! ! R12 R(5,10) 1.3888 estimate D2E/DX2 ! ! R13 R(6,7) 1.3842 estimate D2E/DX2 ! ! R14 R(6,9) 1.0842 estimate D2E/DX2 ! ! R15 R(7,8) 1.0824 estimate D2E/DX2 ! ! R16 R(10,11) 1.0089 estimate D2E/DX2 ! ! R17 R(10,12) 1.0089 estimate D2E/DX2 ! ! A1 A(2,1,15) 112.4332 estimate D2E/DX2 ! ! A2 A(2,1,16) 112.3793 estimate D2E/DX2 ! ! A3 A(2,1,17) 112.3793 estimate D2E/DX2 ! ! A4 A(15,1,16) 106.0471 estimate D2E/DX2 ! ! A5 A(15,1,17) 106.0471 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.0833 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.3697 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.3697 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.2123 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.5078 estimate D2E/DX2 ! ! A11 A(2,3,14) 119.8697 estimate D2E/DX2 ! ! A12 A(4,3,14) 119.6221 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.6297 estimate D2E/DX2 ! ! A14 A(3,4,13) 119.7498 estimate D2E/DX2 ! ! A15 A(5,4,13) 119.62 estimate D2E/DX2 ! ! A16 A(4,5,6) 118.5122 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.709 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.709 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.6297 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.62 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.7498 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.5078 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.8697 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.6221 estimate D2E/DX2 ! ! A25 A(5,10,11) 116.2229 estimate D2E/DX2 ! ! A26 A(5,10,12) 116.2229 estimate D2E/DX2 ! ! A27 A(11,10,12) 112.7048 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -88.7248 estimate D2E/DX2 ! ! D2 D(15,1,2,7) 88.7248 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 151.7105 estimate D2E/DX2 ! ! D4 D(16,1,2,7) -30.8399 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 30.8399 estimate D2E/DX2 ! ! D6 D(17,1,2,7) -151.7105 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 177.616 estimate D2E/DX2 ! ! D8 D(1,2,3,14) -2.61 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.1371 estimate D2E/DX2 ! ! D10 D(7,2,3,14) 179.9111 estimate D2E/DX2 ! ! D11 D(1,2,7,6) -177.616 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 2.61 estimate D2E/DX2 ! ! D13 D(3,2,7,6) -0.1371 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -179.9111 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -0.1996 estimate D2E/DX2 ! ! D16 D(2,3,4,13) 179.5327 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -179.9742 estimate D2E/DX2 ! ! D18 D(14,3,4,13) -0.242 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.2547 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 177.2369 estimate D2E/DX2 ! ! D21 D(13,4,5,6) -179.4778 estimate D2E/DX2 ! ! D22 D(13,4,5,10) -2.4957 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.2547 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 179.4778 estimate D2E/DX2 ! ! D25 D(10,5,6,7) -177.2369 estimate D2E/DX2 ! ! D26 D(10,5,6,9) 2.4957 estimate D2E/DX2 ! ! D27 D(4,5,10,11) 159.6622 estimate D2E/DX2 ! ! D28 D(4,5,10,12) 23.4223 estimate D2E/DX2 ! ! D29 D(6,5,10,11) -23.4223 estimate D2E/DX2 ! ! D30 D(6,5,10,12) -159.6622 estimate D2E/DX2 ! ! D31 D(5,6,7,2) 0.1996 estimate D2E/DX2 ! ! D32 D(5,6,7,8) 179.9742 estimate D2E/DX2 ! ! D33 D(9,6,7,2) -179.5327 estimate D2E/DX2 ! ! D34 D(9,6,7,8) 0.242 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= 88 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.495302 3 6 0 1.202288 0.000000 2.199825 4 6 0 1.206147 0.049608 3.583148 5 6 0 0.002334 0.104871 4.299156 6 6 0 -1.202745 0.103231 3.583148 7 6 0 -1.201097 0.053500 2.199825 8 1 0 -2.141197 0.052592 1.663397 9 1 0 -2.144614 0.136909 4.119178 10 7 0 0.002163 0.097158 5.687894 11 1 0 -0.830018 0.450558 6.135542 12 1 0 0.849245 0.413177 6.135542 13 1 0 2.148582 0.041341 4.119178 14 1 0 2.141417 -0.042741 1.663397 15 9 0 0.027978 1.256862 -0.519022 16 9 0 -1.101066 -0.592602 -0.514852 17 9 0 1.073605 -0.641011 -0.514852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495302 0.000000 3 C 2.506936 1.393503 0.000000 4 C 3.781031 2.411711 1.384217 0.000000 5 C 4.300435 2.805815 2.420346 1.401744 0.000000 6 C 3.781031 2.411711 2.776404 2.409489 1.401744 7 C 2.506936 1.393503 2.403981 2.776404 2.420346 8 H 2.711896 2.148429 3.386653 3.858778 3.397747 9 H 4.646046 3.391584 3.860624 3.394488 2.154717 10 N 5.688724 4.193718 3.690036 2.425242 1.388760 11 H 6.207803 4.735373 4.452319 3.289597 2.045636 12 H 6.207803 4.735373 3.973062 2.602745 2.045636 13 H 4.646046 3.391584 2.140350 1.084242 2.154717 14 H 2.711896 2.148429 1.082379 2.137451 3.397747 15 F 1.360098 2.374444 3.217271 4.435463 4.954046 16 F 1.352256 2.367329 3.609168 4.746501 4.987849 17 F 1.352256 2.367329 2.792298 4.157899 4.987849 6 7 8 9 10 6 C 0.000000 7 C 1.384217 0.000000 8 H 2.137451 1.082379 0.000000 9 H 1.084242 2.140350 2.457231 0.000000 10 N 2.425242 3.690036 4.559885 2.659154 0.000000 11 H 2.602745 3.973062 4.677355 2.427398 1.008864 12 H 3.289597 4.452319 5.391925 3.620116 1.008864 13 H 3.394488 3.860624 4.942995 4.294260 2.659154 14 H 3.858778 3.386653 4.283675 4.942995 4.559885 15 F 4.435463 3.217271 3.304321 5.242838 6.314379 16 F 4.157899 2.792298 2.498584 4.805770 6.337740 17 F 4.746501 3.609168 3.944719 5.695291 6.337740 11 12 13 14 15 11 H 0.000000 12 H 1.679680 0.000000 13 H 3.620116 2.427398 0.000000 14 H 5.391925 4.677355 2.457231 0.000000 15 F 6.757922 6.757922 5.242838 3.304321 0.000000 16 F 6.737166 7.003075 5.695291 3.944719 2.166858 17 F 7.003075 6.737166 4.805770 2.498584 2.166858 16 17 16 F 0.000000 17 F 2.175209 0.000000 Stoichiometry C7H6F3N Framework group CS[SG(C3FN),X(C4H6F2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387762 -1.836616 0.000000 2 6 0 0.042757 -0.381659 0.000000 3 6 0 -0.093761 0.310028 1.201991 4 6 0 -0.364588 1.667490 1.204744 5 6 0 -0.502100 2.370745 -0.000000 6 6 0 -0.364588 1.667490 -1.204744 7 6 0 -0.093761 0.310028 -1.201991 8 1 0 0.008767 -0.216963 -2.141837 9 1 0 -0.475899 2.191990 -2.147130 10 7 0 -0.830025 3.720233 -0.000000 11 1 0 -0.607550 4.233049 -0.839840 12 1 0 -0.607550 4.233049 0.839840 13 1 0 -0.475899 2.191990 2.147130 14 1 0 0.008767 -0.216963 2.141837 15 9 0 1.730767 -2.051571 -0.000000 16 9 0 -0.093761 -2.479926 -1.087605 17 9 0 -0.093761 -2.479926 1.087605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8214493 0.6270178 0.5642189 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A' symmetry. There are 145 symmetry adapted cartesian basis functions of A" symmetry. There are 194 symmetry adapted basis functions of A' symmetry. There are 139 symmetry adapted basis functions of A" symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 616.2317581889 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.18D-06 NBF= 194 139 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 194 139 ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+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. Initial guess 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') (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') (A') (A") (A') (A") (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 of the initial guess is 1-A'. 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. SCF Done: E(RB3LYP) = -624.855318353 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0034 ********************************************************************** 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') (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') (A') (A") (A') (A") (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 -- -24.70678 -24.70677 -24.70078 -14.34179 -10.42199 Alpha occ. eigenvalues -- -10.23640 -10.19532 -10.19482 -10.19449 -10.18641 Alpha occ. eigenvalues -- -10.18640 -1.30922 -1.22418 -1.21761 -0.94552 Alpha occ. eigenvalues -- -0.87087 -0.78005 -0.77012 -0.70055 -0.64235 Alpha occ. eigenvalues -- -0.63234 -0.58978 -0.58923 -0.57453 -0.53809 Alpha occ. eigenvalues -- -0.53470 -0.47313 -0.46969 -0.46428 -0.45543 Alpha occ. eigenvalues -- -0.44567 -0.43600 -0.43080 -0.42174 -0.40818 Alpha occ. eigenvalues -- -0.40540 -0.37821 -0.36595 -0.33764 -0.27571 Alpha occ. eigenvalues -- -0.23312 Alpha virt. eigenvalues -- -0.03114 -0.02815 -0.01245 0.01190 0.01241 Alpha virt. eigenvalues -- 0.03806 0.04136 0.04854 0.05636 0.06895 Alpha virt. eigenvalues -- 0.07172 0.07276 0.08258 0.09851 0.10501 Alpha virt. eigenvalues -- 0.11124 0.11465 0.12174 0.12359 0.13464 Alpha virt. eigenvalues -- 0.13982 0.14010 0.15028 0.15300 0.15942 Alpha virt. eigenvalues -- 0.16106 0.17602 0.18558 0.18694 0.19552 Alpha virt. eigenvalues -- 0.20044 0.20052 0.20362 0.21134 0.21663 Alpha virt. eigenvalues -- 0.21871 0.22523 0.23323 0.23955 0.24469 Alpha virt. eigenvalues -- 0.25076 0.25746 0.25980 0.26292 0.27775 Alpha virt. eigenvalues -- 0.28081 0.28140 0.29810 0.32742 0.33829 Alpha virt. eigenvalues -- 0.34494 0.35289 0.35395 0.36177 0.36616 Alpha virt. eigenvalues -- 0.37566 0.40131 0.40629 0.43600 0.44429 Alpha virt. eigenvalues -- 0.46026 0.46037 0.48326 0.49311 0.49914 Alpha virt. eigenvalues -- 0.50676 0.51135 0.51986 0.52685 0.53076 Alpha virt. eigenvalues -- 0.53388 0.56900 0.57574 0.59725 0.59970 Alpha virt. eigenvalues -- 0.60201 0.62604 0.62937 0.64136 0.65484 Alpha virt. eigenvalues -- 0.66254 0.66643 0.68079 0.68786 0.70061 Alpha virt. eigenvalues -- 0.70858 0.72427 0.72994 0.74911 0.75205 Alpha virt. eigenvalues -- 0.77175 0.77404 0.78387 0.80492 0.81288 Alpha virt. eigenvalues -- 0.81537 0.82190 0.82665 0.85097 0.85253 Alpha virt. eigenvalues -- 0.86563 0.87080 0.88966 0.90013 0.99130 Alpha virt. eigenvalues -- 0.99721 1.02289 1.03276 1.04547 1.08862 Alpha virt. eigenvalues -- 1.12315 1.13685 1.14356 1.17192 1.18747 Alpha virt. eigenvalues -- 1.20868 1.24581 1.25383 1.26410 1.28619 Alpha virt. eigenvalues -- 1.29935 1.30383 1.32255 1.33518 1.35051 Alpha virt. eigenvalues -- 1.35417 1.37355 1.38044 1.38735 1.40966 Alpha virt. eigenvalues -- 1.42540 1.42602 1.44285 1.45057 1.46613 Alpha virt. eigenvalues -- 1.49523 1.49604 1.50419 1.50716 1.51623 Alpha virt. eigenvalues -- 1.53458 1.60293 1.62478 1.63429 1.65916 Alpha virt. eigenvalues -- 1.68056 1.68914 1.75142 1.77341 1.77466 Alpha virt. eigenvalues -- 1.78692 1.85341 1.87879 1.90821 1.97163 Alpha virt. eigenvalues -- 1.97372 1.99228 1.99399 2.00935 2.05101 Alpha virt. eigenvalues -- 2.06346 2.07668 2.07976 2.12412 2.14928 Alpha virt. eigenvalues -- 2.16228 2.17125 2.21351 2.26029 2.26750 Alpha virt. eigenvalues -- 2.29347 2.37050 2.38070 2.41467 2.50874 Alpha virt. eigenvalues -- 2.51691 2.55995 2.58533 2.58614 2.60631 Alpha virt. eigenvalues -- 2.62775 2.63888 2.66907 2.73354 2.73744 Alpha virt. eigenvalues -- 2.75039 2.75062 2.78684 2.78924 2.81797 Alpha virt. eigenvalues -- 2.83202 2.84996 2.86804 2.92821 2.94352 Alpha virt. eigenvalues -- 3.06721 3.07850 3.09341 3.12546 3.13332 Alpha virt. eigenvalues -- 3.13664 3.14255 3.18771 3.22655 3.23934 Alpha virt. eigenvalues -- 3.28881 3.30574 3.32817 3.37312 3.37745 Alpha virt. eigenvalues -- 3.38381 3.39849 3.44042 3.44301 3.45867 Alpha virt. eigenvalues -- 3.46074 3.50096 3.52332 3.53713 3.54281 Alpha virt. eigenvalues -- 3.56406 3.59783 3.59933 3.61430 3.63983 Alpha virt. eigenvalues -- 3.64163 3.66122 3.69443 3.72385 3.76650 Alpha virt. eigenvalues -- 3.79617 3.81480 3.85637 3.90642 3.92712 Alpha virt. eigenvalues -- 3.93316 3.96452 3.96677 4.02377 4.08665 Alpha virt. eigenvalues -- 4.08727 4.17235 4.21957 4.26257 4.35635 Alpha virt. eigenvalues -- 4.52661 4.66009 4.79582 4.81386 4.85597 Alpha virt. eigenvalues -- 4.97211 5.01335 5.04971 5.10845 5.28742 Alpha virt. eigenvalues -- 5.36910 5.39531 6.35598 6.36160 6.39824 Alpha virt. eigenvalues -- 6.41252 6.41886 6.43804 6.47389 6.74482 Alpha virt. eigenvalues -- 6.77133 9.03218 9.03808 9.04911 9.14703 Alpha virt. eigenvalues -- 9.15876 9.16170 9.16542 9.26417 9.27189 Alpha virt. eigenvalues -- 9.43567 9.59906 9.62009 9.67005 9.80437 Alpha virt. eigenvalues -- 9.81694 23.64246 23.87566 24.02026 24.02803 Alpha virt. eigenvalues -- 24.11458 24.12181 24.16915 35.69728 66.83514 Alpha virt. eigenvalues -- 66.85038 66.87469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914090 -0.410019 -0.110940 0.164856 -0.168309 0.164856 2 C -0.410019 13.145722 -1.341034 -1.358126 -1.496773 -1.358126 3 C -0.110940 -1.341034 16.967073 -0.815982 0.223669 -1.626769 4 C 0.164856 -1.358126 -0.815982 8.542948 0.319134 0.439857 5 C -0.168309 -1.496773 0.223669 0.319134 6.333115 0.319134 6 C 0.164856 -1.358126 -1.626769 0.439857 0.319134 8.542948 7 C -0.110940 -1.341034 -7.224212 -1.626769 0.223669 -0.815982 8 H -0.003127 -0.098927 0.005228 -0.003556 0.037652 -0.044327 9 H 0.001403 0.043582 -0.005570 -0.014976 -0.141585 0.440973 10 N 0.012598 0.017458 0.011368 -0.070974 0.174007 -0.070974 11 H -0.000176 0.000964 -0.004168 0.031971 -0.018057 -0.027892 12 H -0.000176 0.000964 -0.000421 -0.027892 -0.018057 0.031971 13 H 0.001403 0.043582 0.014900 0.440973 -0.141585 -0.014976 14 H -0.003127 -0.098927 0.441657 -0.044327 0.037652 -0.003556 15 F 0.215164 0.268791 -0.114270 -0.027665 -0.004203 -0.027665 16 F 0.177236 -0.067721 0.100886 0.005214 0.006156 0.078873 17 F 0.177236 -0.067721 -0.145945 0.078873 0.006156 0.005214 7 8 9 10 11 12 1 C -0.110940 -0.003127 0.001403 0.012598 -0.000176 -0.000176 2 C -1.341034 -0.098927 0.043582 0.017458 0.000964 0.000964 3 C -7.224212 0.005228 -0.005570 0.011368 -0.004168 -0.000421 4 C -1.626769 -0.003556 -0.014976 -0.070974 0.031971 -0.027892 5 C 0.223669 0.037652 -0.141585 0.174007 -0.018057 -0.018057 6 C -0.815982 -0.044327 0.440973 -0.070974 -0.027892 0.031971 7 C 16.967073 0.441657 0.014900 0.011368 -0.000421 -0.004168 8 H 0.441657 0.558621 -0.006246 -0.000828 -0.000027 0.000031 9 H 0.014900 -0.006246 0.590419 -0.006841 0.006735 -0.000132 10 N 0.011368 -0.000828 -0.006841 6.685840 0.364983 0.364983 11 H -0.000421 -0.000027 0.006735 0.364983 0.457630 -0.035341 12 H -0.004168 0.000031 -0.000132 0.364983 -0.035341 0.457630 13 H -0.005570 0.000076 -0.000333 -0.006841 -0.000132 0.006735 14 H 0.005228 -0.000339 0.000076 -0.000828 0.000031 -0.000027 15 F -0.114270 0.000869 0.000029 -0.000094 0.000000 0.000000 16 F -0.145945 0.007153 0.000002 -0.000021 0.000000 0.000001 17 F 0.100886 0.000312 0.000021 -0.000021 0.000001 0.000000 13 14 15 16 17 1 C 0.001403 -0.003127 0.215164 0.177236 0.177236 2 C 0.043582 -0.098927 0.268791 -0.067721 -0.067721 3 C 0.014900 0.441657 -0.114270 0.100886 -0.145945 4 C 0.440973 -0.044327 -0.027665 0.005214 0.078873 5 C -0.141585 0.037652 -0.004203 0.006156 0.006156 6 C -0.014976 -0.003556 -0.027665 0.078873 0.005214 7 C -0.005570 0.005228 -0.114270 -0.145945 0.100886 8 H 0.000076 -0.000339 0.000869 0.007153 0.000312 9 H -0.000333 0.000076 0.000029 0.000002 0.000021 10 N -0.006841 -0.000828 -0.000094 -0.000021 -0.000021 11 H -0.000132 0.000031 0.000000 0.000000 0.000001 12 H 0.006735 -0.000027 0.000000 0.000001 0.000000 13 H 0.590419 -0.006246 0.000029 0.000021 0.000002 14 H -0.006246 0.558621 0.000869 0.000312 0.007153 15 F 0.000029 0.000869 9.110405 -0.012993 -0.012993 16 F 0.000021 0.000312 -0.012993 9.157207 0.009981 17 F 0.000002 0.007153 -0.012993 0.009981 9.157207 Mulliken charges: 1 1 C 0.977972 2 C 0.117343 3 C -0.375470 4 C -0.033560 5 C 0.308222 6 C -0.033560 7 C -0.375470 8 H 0.105777 9 H 0.077542 10 N -0.485181 11 H 0.223898 12 H 0.223898 13 H 0.077542 14 H 0.105777 15 F -0.282004 16 F -0.316362 17 F -0.316362 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.977972 2 C 0.117343 3 C -0.269693 4 C 0.043981 5 C 0.308222 6 C 0.043981 7 C -0.269693 10 N -0.037386 15 F -0.282004 16 F -0.316362 17 F -0.316362 Electronic spatial extent (au): = 1895.1255 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1887 Y= 4.8449 Z= -0.0000 Tot= 4.8486 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.5972 YY= -54.1090 ZZ= -56.0695 XY= 1.7737 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0053 YY= 5.4829 ZZ= 3.5224 XY= 1.7737 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7026 YYY= 41.1847 ZZZ= 0.0000 XYY= 3.1125 XXY= -21.6273 XXZ= 0.0000 XZZ= 1.5897 YZZ= 1.1606 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -222.8691 YYYY= -1380.3089 ZZZZ= -361.0942 XXXY= 190.4157 XXXZ= -0.0000 YYYX= 170.7046 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -355.9113 XXZZ= -104.9028 YYZZ= -303.9740 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 45.0288 N-N= 6.162317581889D+02 E-N=-2.703222320900D+03 KE= 6.227111157774D+02 Symmetry A' KE= 4.311269565178D+02 Symmetry A" KE= 1.915841592596D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000669 0.000030070 0.000004086 2 6 -0.000003770 -0.000169360 0.000024797 3 6 -0.000022555 0.000155776 -0.000007818 4 6 -0.000006861 0.000120755 -0.000015231 5 6 -0.000004039 -0.000181460 -0.000020274 6 6 0.000012228 0.000120330 -0.000015231 7 6 0.000029464 0.000154618 -0.000007818 8 1 -0.000009096 -0.000072147 0.000005014 9 1 -0.000007939 -0.000064307 0.000010457 10 7 0.000001945 0.000087382 0.000080670 11 1 0.000005385 -0.000020884 -0.000031056 12 1 -0.000006309 -0.000020624 -0.000031056 13 1 0.000005070 -0.000064596 0.000010457 14 1 0.000005877 -0.000072480 0.000005014 15 9 -0.000000067 -0.000003004 -0.000003342 16 9 -0.000001513 -0.000000001 -0.000004336 17 9 0.000001512 -0.000000068 -0.000004336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181460 RMS 0.000059292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056260 RMS 0.000020280 Search for a local minimum. Step number 1 out of a maximum of 88 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 --- 0.00828 0.01636 0.01840 0.02011 0.02096 Eigenvalues --- 0.02164 0.02179 0.02208 0.02218 0.02245 Eigenvalues --- 0.02246 0.03936 0.10613 0.10700 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22958 0.23987 0.24963 0.24975 Eigenvalues --- 0.25000 0.25000 0.25000 0.32875 0.35487 Eigenvalues --- 0.35487 0.35708 0.35708 0.42078 0.42627 Eigenvalues --- 0.45918 0.46121 0.46163 0.46163 0.47233 Eigenvalues --- 0.47535 0.48339 0.52928 0.54544 0.54544 RFO step: Lambda=-1.27900910D-06 EMin= 8.28089368D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061368 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000037 ClnCor: largest displacement from symmetrization is 1.20D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82571 0.00001 0.00000 0.00002 0.00002 2.82574 R2 2.57021 -0.00000 0.00000 -0.00000 -0.00000 2.57021 R3 2.55539 0.00000 0.00000 0.00001 0.00001 2.55540 R4 2.55539 0.00000 0.00000 0.00001 0.00001 2.55540 R5 2.63334 -0.00001 0.00000 -0.00003 -0.00003 2.63331 R6 2.63334 -0.00001 0.00000 -0.00003 -0.00003 2.63331 R7 2.61579 -0.00001 0.00000 -0.00001 -0.00001 2.61578 R8 2.04540 0.00001 0.00000 0.00002 0.00002 2.04541 R9 2.64891 -0.00001 0.00000 -0.00002 -0.00002 2.64889 R10 2.04892 0.00001 0.00000 0.00003 0.00003 2.04895 R11 2.64891 -0.00001 0.00000 -0.00002 -0.00002 2.64889 R12 2.62438 0.00002 0.00000 0.00004 0.00004 2.62441 R13 2.61579 -0.00001 0.00000 -0.00001 -0.00001 2.61578 R14 2.04892 0.00001 0.00000 0.00003 0.00003 2.04895 R15 2.04540 0.00001 0.00000 0.00002 0.00002 2.04541 R16 1.90648 -0.00003 0.00000 -0.00006 -0.00006 1.90642 R17 1.90648 -0.00003 0.00000 -0.00006 -0.00006 1.90642 A1 1.96233 0.00000 0.00000 0.00002 0.00002 1.96235 A2 1.96139 0.00000 0.00000 0.00002 0.00002 1.96141 A3 1.96139 0.00000 0.00000 0.00002 0.00002 1.96141 A4 1.85087 -0.00001 0.00000 -0.00002 -0.00002 1.85085 A5 1.85087 -0.00001 0.00000 -0.00002 -0.00002 1.85085 A6 1.86896 -0.00000 0.00000 -0.00001 -0.00001 1.86894 A7 2.10085 0.00000 0.00000 -0.00001 -0.00001 2.10084 A8 2.10085 0.00000 0.00000 -0.00001 -0.00001 2.10084 A9 2.08065 -0.00000 0.00000 -0.00002 -0.00002 2.08063 A10 2.10326 0.00000 0.00000 0.00001 0.00001 2.10327 A11 2.09212 0.00000 0.00000 0.00003 0.00002 2.09215 A12 2.08780 -0.00001 0.00000 -0.00005 -0.00005 2.08775 A13 2.10538 -0.00000 0.00000 -0.00001 -0.00001 2.10538 A14 2.09003 0.00000 0.00000 0.00002 0.00002 2.09005 A15 2.08776 -0.00000 0.00000 -0.00003 -0.00003 2.08774 A16 2.06843 -0.00000 0.00000 0.00000 0.00000 2.06843 A17 2.10677 0.00000 0.00000 0.00003 0.00003 2.10679 A18 2.10677 0.00000 0.00000 0.00003 0.00003 2.10679 A19 2.10538 -0.00000 0.00000 -0.00001 -0.00001 2.10538 A20 2.08776 -0.00000 0.00000 -0.00003 -0.00003 2.08774 A21 2.09003 0.00000 0.00000 0.00002 0.00002 2.09005 A22 2.10326 0.00000 0.00000 0.00001 0.00001 2.10327 A23 2.09212 0.00000 0.00000 0.00003 0.00002 2.09215 A24 2.08780 -0.00001 0.00000 -0.00005 -0.00005 2.08775 A25 2.02847 -0.00002 0.00000 -0.00007 -0.00007 2.02840 A26 2.02847 -0.00002 0.00000 -0.00007 -0.00007 2.02840 A27 1.96707 0.00003 0.00000 0.00026 0.00026 1.96733 D1 -1.54854 0.00001 0.00000 0.00047 0.00047 -1.54807 D2 1.54854 -0.00001 0.00000 -0.00047 -0.00047 1.54807 D3 2.64785 0.00001 0.00000 0.00048 0.00048 2.64832 D4 -0.53826 -0.00001 0.00000 -0.00047 -0.00047 -0.53872 D5 0.53826 0.00001 0.00000 0.00047 0.00047 0.53872 D6 -2.64785 -0.00001 0.00000 -0.00048 -0.00048 -2.64832 D7 3.09998 0.00002 0.00000 0.00068 0.00068 3.10067 D8 -0.04555 -0.00004 0.00000 -0.00198 -0.00198 -0.04753 D9 0.00239 0.00003 0.00000 0.00161 0.00161 0.00400 D10 3.14004 -0.00003 0.00000 -0.00105 -0.00105 3.13899 D11 -3.09998 -0.00002 0.00000 -0.00068 -0.00068 -3.10067 D12 0.04555 0.00004 0.00000 0.00198 0.00198 0.04753 D13 -0.00239 -0.00003 0.00000 -0.00161 -0.00161 -0.00400 D14 -3.14004 0.00003 0.00000 0.00105 0.00105 -3.13899 D15 -0.00348 -0.00000 0.00000 -0.00014 -0.00014 -0.00362 D16 3.13344 -0.00005 0.00000 -0.00244 -0.00244 3.13100 D17 -3.14114 0.00006 0.00000 0.00251 0.00251 -3.13863 D18 -0.00422 0.00001 0.00000 0.00022 0.00022 -0.00401 D19 0.00445 -0.00003 0.00000 -0.00132 -0.00132 0.00312 D20 3.09337 -0.00000 0.00000 -0.00015 -0.00015 3.09322 D21 -3.13248 0.00002 0.00000 0.00097 0.00097 -3.13151 D22 -0.04356 0.00005 0.00000 0.00215 0.00215 -0.04141 D23 -0.00445 0.00003 0.00000 0.00132 0.00132 -0.00312 D24 3.13248 -0.00002 0.00000 -0.00097 -0.00097 3.13151 D25 -3.09337 0.00000 0.00000 0.00015 0.00015 -3.09322 D26 0.04356 -0.00005 0.00000 -0.00215 -0.00215 0.04141 D27 2.78663 -0.00001 0.00000 -0.00047 -0.00047 2.78616 D28 0.40880 -0.00002 0.00000 -0.00073 -0.00073 0.40807 D29 -0.40880 0.00002 0.00000 0.00073 0.00073 -0.40807 D30 -2.78663 0.00001 0.00000 0.00047 0.00047 -2.78616 D31 0.00348 0.00000 0.00000 0.00014 0.00014 0.00362 D32 3.14114 -0.00006 0.00000 -0.00251 -0.00251 3.13863 D33 -3.13344 0.00005 0.00000 0.00244 0.00244 -3.13100 D34 0.00422 -0.00001 0.00000 -0.00022 -0.00022 0.00401 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002367 0.001800 NO RMS Displacement 0.000614 0.001200 YES Predicted change in Energy=-6.395019D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000005 -0.000225 -0.000018 2 6 0 0.000009 0.000395 1.495297 3 6 0 1.202297 0.001253 2.199790 4 6 0 1.206161 0.050623 3.583114 5 6 0 0.002336 0.104949 4.299151 6 6 0 -1.202713 0.104246 3.583114 7 6 0 -1.201050 0.054752 2.199790 8 1 0 -2.141210 0.052210 1.663455 9 1 0 -2.144612 0.136307 4.119223 10 7 0 0.002155 0.096818 5.687907 11 1 0 -0.830079 0.449976 6.135581 12 1 0 0.849281 0.412593 6.135581 13 1 0 2.148553 0.040739 4.119223 14 1 0 2.141413 -0.043123 1.663455 15 9 0 0.027968 1.256412 -0.519581 16 9 0 -1.101073 -0.593031 -0.514637 17 9 0 1.073593 -0.641440 -0.514637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495315 0.000000 3 C 2.506927 1.393488 0.000000 4 C 3.781039 2.411702 1.384210 0.000000 5 C 4.300456 2.805803 2.420326 1.401733 0.000000 6 C 3.781039 2.411702 2.776377 2.409471 1.401733 7 C 2.506927 1.393488 2.403943 2.776377 2.420326 8 H 2.711946 2.148437 3.386634 3.858754 3.397715 9 H 4.646087 3.391586 3.860604 3.394471 2.154703 10 N 5.688753 4.193719 3.690046 2.425267 1.388780 11 H 6.207840 4.735335 4.452231 3.289505 2.045589 12 H 6.207840 4.735335 3.972943 2.602590 2.045589 13 H 4.646087 3.391586 2.140370 1.084257 2.154703 14 H 2.711946 2.148437 1.082387 2.137422 3.397715 15 F 1.360097 2.374467 3.217056 4.435558 4.954463 16 F 1.352259 2.367356 3.609266 4.746492 4.987709 17 F 1.352259 2.367356 2.792442 4.157895 4.987709 6 7 8 9 10 6 C 0.000000 7 C 1.384210 0.000000 8 H 2.137422 1.082387 0.000000 9 H 1.084257 2.140370 2.457209 0.000000 10 N 2.425267 3.690046 4.559848 2.659124 0.000000 11 H 2.602590 3.972943 4.677305 2.427362 1.008834 12 H 3.289505 4.452231 5.391921 3.620142 1.008834 13 H 3.394471 3.860604 4.942974 4.294229 2.659124 14 H 3.858754 3.386634 4.283684 4.942974 4.559848 15 F 4.435558 3.217056 3.304707 5.243400 6.314922 16 F 4.157895 2.792442 2.498462 4.805577 6.337552 17 F 4.746492 3.609266 3.944642 5.695120 6.337552 11 12 13 14 15 11 H 0.000000 12 H 1.679776 0.000000 13 H 3.620142 2.427362 0.000000 14 H 5.391921 4.677305 2.457209 0.000000 15 F 6.758533 6.758533 5.243400 3.304707 0.000000 16 F 6.736965 7.002896 5.695120 3.944642 2.166840 17 F 7.002896 6.736965 4.805577 2.498462 2.166840 16 17 16 F 0.000000 17 F 2.175204 0.000000 Stoichiometry C7H6F3N Framework group CS[SG(C3FN),X(C4H6F2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388523 -1.836461 0.000000 2 6 0 0.043234 -0.381558 0.000000 3 6 0 -0.092862 0.310215 1.201972 4 6 0 -0.364746 1.667459 1.204736 5 6 0 -0.503603 2.370442 -0.000000 6 6 0 -0.364746 1.667459 -1.204736 7 6 0 -0.092862 0.310215 -1.201972 8 1 0 0.008373 -0.217000 -2.141842 9 1 0 -0.477967 2.191593 -2.147115 10 7 0 -0.832758 3.719652 -0.000000 11 1 0 -0.610837 4.232571 -0.839888 12 1 0 -0.610837 4.232571 0.839888 13 1 0 -0.477967 2.191593 2.147115 14 1 0 0.008373 -0.217000 2.141842 15 9 0 1.731564 -2.051179 0.000000 16 9 0 -0.092862 -2.479884 -1.087602 17 9 0 -0.092862 -2.479884 1.087602 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8215269 0.6270096 0.5642113 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A' symmetry. There are 145 symmetry adapted cartesian basis functions of A" symmetry. There are 194 symmetry adapted basis functions of A' symmetry. There are 139 symmetry adapted basis functions of A" symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 616.2317255988 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.18D-06 NBF= 194 139 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 194 139 Initial guess from the checkpoint file: "/scratch/webmo-1704971/165344/Gau-337612.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000245 Ang= -0.03 deg. Initial guess 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') (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') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') 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. SCF Done: E(RB3LYP) = -624.855318892 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000767 0.000034454 -0.000003419 2 6 0.000000469 0.000021076 -0.000002566 3 6 -0.000001149 -0.000045802 -0.000002091 4 6 0.000000555 0.000002045 -0.000000252 5 6 0.000000777 0.000034900 -0.000000804 6 6 -0.000000464 0.000002068 -0.000000252 7 6 -0.000000890 -0.000045808 -0.000002091 8 1 -0.000000859 0.000006098 0.000000040 9 1 -0.000000070 -0.000001223 0.000001025 10 7 0.000000485 0.000021792 0.000018283 11 1 0.000001359 -0.000011430 -0.000008951 12 1 -0.000001867 -0.000011358 -0.000008951 13 1 0.000000015 -0.000001225 0.000001025 14 1 0.000001130 0.000006054 0.000000040 15 9 -0.000000037 -0.000001663 -0.000000041 16 9 -0.000002127 -0.000004944 0.000004503 17 9 0.000001905 -0.000005034 0.000004503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045808 RMS 0.000012912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018379 RMS 0.000006124 Search for a local minimum. Step number 2 out of a maximum of 88 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= -5.39D-07 DEPred=-6.40D-07 R= 8.44D-01 Trust test= 8.44D-01 RLast= 7.64D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00828 0.01621 0.01840 0.01881 0.02028 Eigenvalues --- 0.02125 0.02164 0.02218 0.02231 0.02245 Eigenvalues --- 0.02913 0.03946 0.10623 0.10700 0.15931 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22960 0.23990 0.24964 0.24974 Eigenvalues --- 0.24997 0.25000 0.25035 0.32883 0.35483 Eigenvalues --- 0.35487 0.35707 0.35708 0.42078 0.42627 Eigenvalues --- 0.45918 0.46076 0.46138 0.46163 0.47233 Eigenvalues --- 0.47531 0.48341 0.52928 0.54543 0.54544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-8.19437015D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91671 0.08329 Iteration 1 RMS(Cart)= 0.00035539 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 5.95D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82574 -0.00001 -0.00000 -0.00001 -0.00001 2.82572 R2 2.57021 -0.00000 0.00000 -0.00000 -0.00000 2.57021 R3 2.55540 0.00000 -0.00000 0.00000 0.00000 2.55540 R4 2.55540 0.00000 -0.00000 0.00000 0.00000 2.55540 R5 2.63331 -0.00000 0.00000 -0.00001 -0.00000 2.63331 R6 2.63331 -0.00000 0.00000 -0.00001 -0.00000 2.63331 R7 2.61578 0.00000 0.00000 0.00000 0.00000 2.61578 R8 2.04541 0.00000 -0.00000 0.00000 0.00000 2.04542 R9 2.64889 0.00000 0.00000 -0.00000 0.00000 2.64889 R10 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R11 2.64889 0.00000 0.00000 -0.00000 0.00000 2.64889 R12 2.62441 0.00000 -0.00000 0.00001 0.00000 2.62442 R13 2.61578 0.00000 0.00000 0.00000 0.00000 2.61578 R14 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R15 2.04541 0.00000 -0.00000 0.00000 0.00000 2.04542 R16 1.90642 -0.00001 0.00000 -0.00002 -0.00002 1.90640 R17 1.90642 -0.00001 0.00000 -0.00002 -0.00002 1.90640 A1 1.96235 0.00001 -0.00000 0.00004 0.00003 1.96238 A2 1.96141 -0.00001 -0.00000 -0.00004 -0.00004 1.96137 A3 1.96141 -0.00001 -0.00000 -0.00004 -0.00004 1.96137 A4 1.85085 0.00000 0.00000 0.00002 0.00003 1.85087 A5 1.85085 0.00000 0.00000 0.00002 0.00003 1.85087 A6 1.86894 0.00000 0.00000 -0.00001 -0.00000 1.86894 A7 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A8 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A9 2.08063 0.00000 0.00000 0.00001 0.00001 2.08064 A10 2.10327 -0.00000 -0.00000 -0.00000 -0.00000 2.10327 A11 2.09215 0.00000 -0.00000 0.00001 0.00001 2.09215 A12 2.08775 0.00000 0.00000 -0.00001 -0.00000 2.08775 A13 2.10538 -0.00000 0.00000 0.00000 0.00000 2.10538 A14 2.09005 0.00000 -0.00000 0.00001 0.00001 2.09006 A15 2.08774 -0.00000 0.00000 -0.00001 -0.00001 2.08773 A16 2.06843 0.00000 -0.00000 -0.00000 -0.00000 2.06843 A17 2.10679 -0.00000 -0.00000 -0.00000 -0.00001 2.10679 A18 2.10679 -0.00000 -0.00000 -0.00000 -0.00001 2.10679 A19 2.10538 -0.00000 0.00000 0.00000 0.00000 2.10538 A20 2.08774 -0.00000 0.00000 -0.00001 -0.00001 2.08773 A21 2.09005 0.00000 -0.00000 0.00001 0.00001 2.09006 A22 2.10327 -0.00000 -0.00000 -0.00000 -0.00000 2.10327 A23 2.09215 0.00000 -0.00000 0.00001 0.00001 2.09215 A24 2.08775 0.00000 0.00000 -0.00001 -0.00000 2.08775 A25 2.02840 -0.00000 0.00001 0.00002 0.00002 2.02843 A26 2.02840 -0.00000 0.00001 0.00002 0.00002 2.02843 A27 1.96733 0.00001 -0.00002 0.00014 0.00012 1.96745 D1 -1.54807 -0.00000 -0.00004 0.00004 0.00000 -1.54807 D2 1.54807 0.00000 0.00004 -0.00004 -0.00000 1.54807 D3 2.64832 -0.00000 -0.00004 0.00001 -0.00003 2.64829 D4 -0.53872 -0.00000 0.00004 -0.00007 -0.00003 -0.53876 D5 0.53872 0.00000 -0.00004 0.00007 0.00003 0.53876 D6 -2.64832 0.00000 0.00004 -0.00001 0.00003 -2.64829 D7 3.10067 -0.00002 -0.00006 -0.00061 -0.00067 3.10000 D8 -0.04753 -0.00000 0.00016 -0.00037 -0.00020 -0.04774 D9 0.00400 -0.00002 -0.00013 -0.00053 -0.00066 0.00334 D10 3.13899 -0.00000 0.00009 -0.00029 -0.00020 3.13879 D11 -3.10067 0.00002 0.00006 0.00061 0.00067 -3.10000 D12 0.04753 0.00000 -0.00016 0.00037 0.00020 0.04774 D13 -0.00400 0.00002 0.00013 0.00053 0.00066 -0.00334 D14 -3.13899 0.00000 -0.00009 0.00029 0.00020 -3.13879 D15 -0.00362 0.00000 0.00001 0.00017 0.00018 -0.00344 D16 3.13100 0.00001 0.00020 -0.00001 0.00020 3.13120 D17 -3.13863 -0.00001 -0.00021 -0.00007 -0.00028 -3.13891 D18 -0.00401 -0.00001 -0.00002 -0.00025 -0.00026 -0.00427 D19 0.00312 0.00001 0.00011 0.00019 0.00030 0.00343 D20 3.09322 0.00000 0.00001 0.00000 0.00002 3.09323 D21 -3.13151 0.00001 -0.00008 0.00037 0.00029 -3.13122 D22 -0.04141 -0.00000 -0.00018 0.00018 -0.00000 -0.04141 D23 -0.00312 -0.00001 -0.00011 -0.00019 -0.00030 -0.00343 D24 3.13151 -0.00001 0.00008 -0.00037 -0.00029 3.13122 D25 -3.09322 -0.00000 -0.00001 -0.00000 -0.00002 -3.09323 D26 0.04141 0.00000 0.00018 -0.00018 0.00000 0.04141 D27 2.78616 0.00001 0.00004 0.00024 0.00028 2.78644 D28 0.40807 -0.00000 0.00006 -0.00004 0.00002 0.40808 D29 -0.40807 0.00000 -0.00006 0.00004 -0.00002 -0.40808 D30 -2.78616 -0.00001 -0.00004 -0.00024 -0.00028 -2.78644 D31 0.00362 -0.00000 -0.00001 -0.00017 -0.00018 0.00344 D32 3.13863 0.00001 0.00021 0.00007 0.00028 3.13891 D33 -3.13100 -0.00001 -0.00020 0.00001 -0.00020 -3.13120 D34 0.00401 0.00001 0.00002 0.00025 0.00026 0.00427 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000948 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-4.097211D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4953 -DE/DX = 0.0 ! ! R2 R(1,15) 1.3601 -DE/DX = 0.0 ! ! R3 R(1,16) 1.3523 -DE/DX = 0.0 ! ! R4 R(1,17) 1.3523 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3935 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3935 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3842 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0824 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4017 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0843 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4017 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3888 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3842 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0843 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0824 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0088 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0088 -DE/DX = 0.0 ! ! A1 A(2,1,15) 112.4342 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.3803 -DE/DX = 0.0 ! ! A3 A(2,1,17) 112.3803 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.0458 -DE/DX = 0.0 ! ! A5 A(15,1,17) 106.0458 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.0826 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.3691 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.3691 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.2113 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5086 -DE/DX = 0.0 ! ! A11 A(2,3,14) 119.8711 -DE/DX = 0.0 ! ! A12 A(4,3,14) 119.6192 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6293 -DE/DX = 0.0 ! ! A14 A(3,4,13) 119.751 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.6185 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.5124 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.7104 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.7104 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.6293 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.6185 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.751 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.5086 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.8711 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6192 -DE/DX = 0.0 ! ! A25 A(5,10,11) 116.219 -DE/DX = 0.0 ! ! A26 A(5,10,12) 116.219 -DE/DX = 0.0 ! ! A27 A(11,10,12) 112.7197 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -88.6978 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 88.6978 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 151.7377 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -30.8666 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 30.8666 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -151.7377 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.655 -DE/DX = 0.0 ! ! D8 D(1,2,3,14) -2.7233 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.2294 -DE/DX = 0.0 ! ! D10 D(7,2,3,14) 179.851 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -177.655 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 2.7233 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.2294 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.851 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.2076 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 179.393 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -179.8302 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) -0.2296 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.179 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 177.2283 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -179.4221 -DE/DX = 0.0 ! ! D22 D(13,4,5,10) -2.3728 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.179 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.4221 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -177.2283 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 2.3728 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 159.6354 -DE/DX = 0.0 ! ! D28 D(4,5,10,12) 23.3804 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) -23.3804 -DE/DX = 0.0 ! ! D30 D(6,5,10,12) -159.6354 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.2076 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 179.8302 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) -179.393 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.2296 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000005 -0.000225 -0.000018 2 6 0 0.000009 0.000395 1.495297 3 6 0 1.202297 0.001253 2.199790 4 6 0 1.206161 0.050623 3.583114 5 6 0 0.002336 0.104949 4.299151 6 6 0 -1.202713 0.104246 3.583114 7 6 0 -1.201050 0.054752 2.199790 8 1 0 -2.141210 0.052210 1.663455 9 1 0 -2.144612 0.136307 4.119223 10 7 0 0.002155 0.096818 5.687907 11 1 0 -0.830079 0.449976 6.135581 12 1 0 0.849281 0.412593 6.135581 13 1 0 2.148553 0.040739 4.119223 14 1 0 2.141413 -0.043123 1.663455 15 9 0 0.027968 1.256412 -0.519581 16 9 0 -1.101073 -0.593031 -0.514637 17 9 0 1.073593 -0.641440 -0.514637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495315 0.000000 3 C 2.506927 1.393488 0.000000 4 C 3.781039 2.411702 1.384210 0.000000 5 C 4.300456 2.805803 2.420326 1.401733 0.000000 6 C 3.781039 2.411702 2.776377 2.409471 1.401733 7 C 2.506927 1.393488 2.403943 2.776377 2.420326 8 H 2.711946 2.148437 3.386634 3.858754 3.397715 9 H 4.646087 3.391586 3.860604 3.394471 2.154703 10 N 5.688753 4.193719 3.690046 2.425267 1.388780 11 H 6.207840 4.735335 4.452231 3.289505 2.045589 12 H 6.207840 4.735335 3.972943 2.602590 2.045589 13 H 4.646087 3.391586 2.140370 1.084257 2.154703 14 H 2.711946 2.148437 1.082387 2.137422 3.397715 15 F 1.360097 2.374467 3.217056 4.435558 4.954463 16 F 1.352259 2.367356 3.609266 4.746492 4.987709 17 F 1.352259 2.367356 2.792442 4.157895 4.987709 6 7 8 9 10 6 C 0.000000 7 C 1.384210 0.000000 8 H 2.137422 1.082387 0.000000 9 H 1.084257 2.140370 2.457209 0.000000 10 N 2.425267 3.690046 4.559848 2.659124 0.000000 11 H 2.602590 3.972943 4.677305 2.427362 1.008834 12 H 3.289505 4.452231 5.391921 3.620142 1.008834 13 H 3.394471 3.860604 4.942974 4.294229 2.659124 14 H 3.858754 3.386634 4.283684 4.942974 4.559848 15 F 4.435558 3.217056 3.304707 5.243400 6.314922 16 F 4.157895 2.792442 2.498462 4.805577 6.337552 17 F 4.746492 3.609266 3.944642 5.695120 6.337552 11 12 13 14 15 11 H 0.000000 12 H 1.679776 0.000000 13 H 3.620142 2.427362 0.000000 14 H 5.391921 4.677305 2.457209 0.000000 15 F 6.758533 6.758533 5.243400 3.304707 0.000000 16 F 6.736965 7.002896 5.695120 3.944642 2.166840 17 F 7.002896 6.736965 4.805577 2.498462 2.166840 16 17 16 F 0.000000 17 F 2.175204 0.000000 Stoichiometry C7H6F3N Framework group CS[SG(C3FN),X(C4H6F2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388523 -1.836461 0.000000 2 6 0 0.043234 -0.381558 0.000000 3 6 0 -0.092862 0.310215 1.201972 4 6 0 -0.364746 1.667459 1.204736 5 6 0 -0.503603 2.370442 -0.000000 6 6 0 -0.364746 1.667459 -1.204736 7 6 0 -0.092862 0.310215 -1.201972 8 1 0 0.008373 -0.217000 -2.141842 9 1 0 -0.477967 2.191593 -2.147115 10 7 0 -0.832758 3.719652 -0.000000 11 1 0 -0.610837 4.232571 -0.839888 12 1 0 -0.610837 4.232571 0.839888 13 1 0 -0.477967 2.191593 2.147115 14 1 0 0.008373 -0.217000 2.141842 15 9 0 1.731564 -2.051179 0.000000 16 9 0 -0.092862 -2.479884 -1.087602 17 9 0 -0.092862 -2.479884 1.087602 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8215269 0.6270096 0.5642113 ********************************************************************** 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') (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') (A') (A") (A') (A") (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 -- -24.70678 -24.70678 -24.70077 -14.34178 -10.42199 Alpha occ. eigenvalues -- -10.23640 -10.19532 -10.19482 -10.19450 -10.18641 Alpha occ. eigenvalues -- -10.18640 -1.30922 -1.22418 -1.21760 -0.94552 Alpha occ. eigenvalues -- -0.87088 -0.78005 -0.77012 -0.70055 -0.64236 Alpha occ. eigenvalues -- -0.63234 -0.58978 -0.58923 -0.57453 -0.53808 Alpha occ. eigenvalues -- -0.53472 -0.47314 -0.46969 -0.46428 -0.45544 Alpha occ. eigenvalues -- -0.44567 -0.43599 -0.43079 -0.42174 -0.40818 Alpha occ. eigenvalues -- -0.40541 -0.37822 -0.36595 -0.33764 -0.27571 Alpha occ. eigenvalues -- -0.23312 Alpha virt. eigenvalues -- -0.03114 -0.02816 -0.01243 0.01190 0.01241 Alpha virt. eigenvalues -- 0.03807 0.04136 0.04854 0.05635 0.06895 Alpha virt. eigenvalues -- 0.07173 0.07276 0.08257 0.09852 0.10502 Alpha virt. eigenvalues -- 0.11124 0.11467 0.12175 0.12357 0.13463 Alpha virt. eigenvalues -- 0.13981 0.14010 0.15025 0.15304 0.15944 Alpha virt. eigenvalues -- 0.16105 0.17603 0.18561 0.18695 0.19554 Alpha virt. eigenvalues -- 0.20047 0.20049 0.20363 0.21137 0.21661 Alpha virt. eigenvalues -- 0.21862 0.22524 0.23323 0.23967 0.24468 Alpha virt. eigenvalues -- 0.25075 0.25745 0.25977 0.26293 0.27774 Alpha virt. eigenvalues -- 0.28077 0.28144 0.29808 0.32742 0.33818 Alpha virt. eigenvalues -- 0.34505 0.35290 0.35394 0.36176 0.36617 Alpha virt. eigenvalues -- 0.37563 0.40132 0.40616 0.43603 0.44427 Alpha virt. eigenvalues -- 0.46041 0.46045 0.48330 0.49311 0.49904 Alpha virt. eigenvalues -- 0.50674 0.51130 0.51990 0.52680 0.53074 Alpha virt. eigenvalues -- 0.53386 0.56899 0.57569 0.59720 0.59970 Alpha virt. eigenvalues -- 0.60204 0.62608 0.62933 0.64134 0.65488 Alpha virt. eigenvalues -- 0.66260 0.66644 0.68076 0.68779 0.70057 Alpha virt. eigenvalues -- 0.70871 0.72430 0.72993 0.74907 0.75227 Alpha virt. eigenvalues -- 0.77147 0.77410 0.78390 0.80506 0.81288 Alpha virt. eigenvalues -- 0.81525 0.82200 0.82663 0.85089 0.85259 Alpha virt. eigenvalues -- 0.86570 0.87075 0.88983 0.90009 0.99124 Alpha virt. eigenvalues -- 0.99724 1.02284 1.03253 1.04546 1.08861 Alpha virt. eigenvalues -- 1.12316 1.13703 1.14347 1.17167 1.18762 Alpha virt. eigenvalues -- 1.20885 1.24588 1.25382 1.26396 1.28630 Alpha virt. eigenvalues -- 1.29959 1.30380 1.32248 1.33507 1.35057 Alpha virt. eigenvalues -- 1.35416 1.37359 1.38057 1.38728 1.40955 Alpha virt. eigenvalues -- 1.42488 1.42590 1.44283 1.45052 1.46605 Alpha virt. eigenvalues -- 1.49563 1.49599 1.50422 1.50723 1.51619 Alpha virt. eigenvalues -- 1.53464 1.60300 1.62491 1.63427 1.65922 Alpha virt. eigenvalues -- 1.68049 1.68915 1.75137 1.77345 1.77393 Alpha virt. eigenvalues -- 1.78778 1.85328 1.87888 1.90820 1.97171 Alpha virt. eigenvalues -- 1.97368 1.99234 1.99368 2.00941 2.05096 Alpha virt. eigenvalues -- 2.06361 2.07667 2.07976 2.12413 2.14929 Alpha virt. eigenvalues -- 2.16228 2.17127 2.21347 2.26038 2.26741 Alpha virt. eigenvalues -- 2.29344 2.37057 2.38060 2.41446 2.50874 Alpha virt. eigenvalues -- 2.51664 2.56011 2.58531 2.58617 2.60629 Alpha virt. eigenvalues -- 2.62761 2.63888 2.66918 2.73349 2.73752 Alpha virt. eigenvalues -- 2.75090 2.75093 2.78683 2.78939 2.81801 Alpha virt. eigenvalues -- 2.83205 2.84985 2.86804 2.92833 2.94374 Alpha virt. eigenvalues -- 3.06729 3.07826 3.09390 3.12516 3.13322 Alpha virt. eigenvalues -- 3.13665 3.14270 3.18737 3.22636 3.23946 Alpha virt. eigenvalues -- 3.28890 3.30573 3.32835 3.37324 3.37711 Alpha virt. eigenvalues -- 3.38384 3.39859 3.44047 3.44285 3.45865 Alpha virt. eigenvalues -- 3.46067 3.50102 3.52329 3.53704 3.54276 Alpha virt. eigenvalues -- 3.56422 3.59781 3.59935 3.61440 3.63984 Alpha virt. eigenvalues -- 3.64160 3.66120 3.69426 3.72403 3.76649 Alpha virt. eigenvalues -- 3.79603 3.81483 3.85633 3.90640 3.92725 Alpha virt. eigenvalues -- 3.93321 3.96436 3.96689 4.02359 4.08669 Alpha virt. eigenvalues -- 4.08719 4.17226 4.21954 4.26259 4.35636 Alpha virt. eigenvalues -- 4.52659 4.66010 4.79596 4.81384 4.85577 Alpha virt. eigenvalues -- 4.97201 5.01338 5.04971 5.10863 5.28744 Alpha virt. eigenvalues -- 5.36917 5.39533 6.35595 6.36158 6.39822 Alpha virt. eigenvalues -- 6.41238 6.41891 6.43806 6.47388 6.74477 Alpha virt. eigenvalues -- 6.77138 9.03219 9.03806 9.04911 9.14704 Alpha virt. eigenvalues -- 9.15878 9.16170 9.16539 9.26422 9.27187 Alpha virt. eigenvalues -- 9.43569 9.59908 9.62000 9.67007 9.80438 Alpha virt. eigenvalues -- 9.81696 23.64241 23.87566 24.02028 24.02806 Alpha virt. eigenvalues -- 24.11462 24.12179 24.16917 35.69738 66.83518 Alpha virt. eigenvalues -- 66.85043 66.87468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.913438 -0.411390 -0.109136 0.163507 -0.167380 0.163507 2 C -0.411390 13.141129 -1.340155 -1.358112 -1.492784 -1.358112 3 C -0.109136 -1.340155 16.960585 -0.813278 0.220475 -1.627350 4 C 0.163507 -1.358112 -0.813278 8.538265 0.323044 0.440197 5 C -0.167380 -1.492784 0.220475 0.323044 6.326612 0.323044 6 C 0.163507 -1.358112 -1.627350 0.440197 0.323044 8.538265 7 C -0.109136 -1.340155 -7.219566 -1.627350 0.220475 -0.813278 8 H -0.003195 -0.098781 0.005243 -0.003574 0.037697 -0.044436 9 H 0.001408 0.043508 -0.005612 -0.015041 -0.141616 0.441247 10 N 0.012568 0.017323 0.011822 -0.071280 0.173893 -0.071280 11 H -0.000175 0.000969 -0.004165 0.031840 -0.018178 -0.027595 12 H -0.000175 0.000969 -0.000425 -0.027595 -0.018178 0.031840 13 H 0.001408 0.043508 0.014805 0.441247 -0.141616 -0.015041 14 H -0.003195 -0.098781 0.441664 -0.044436 0.037697 -0.003574 15 F 0.215134 0.268186 -0.114019 -0.027618 -0.004127 -0.027618 16 F 0.177338 -0.067333 0.101131 0.005275 0.006116 0.078789 17 F 0.177338 -0.067333 -0.146550 0.078789 0.006116 0.005275 7 8 9 10 11 12 1 C -0.109136 -0.003195 0.001408 0.012568 -0.000175 -0.000175 2 C -1.340155 -0.098781 0.043508 0.017323 0.000969 0.000969 3 C -7.219566 0.005243 -0.005612 0.011822 -0.004165 -0.000425 4 C -1.627350 -0.003574 -0.015041 -0.071280 0.031840 -0.027595 5 C 0.220475 0.037697 -0.141616 0.173893 -0.018178 -0.018178 6 C -0.813278 -0.044436 0.441247 -0.071280 -0.027595 0.031840 7 C 16.960585 0.441664 0.014805 0.011822 -0.000425 -0.004165 8 H 0.441664 0.558578 -0.006242 -0.000833 -0.000027 0.000031 9 H 0.014805 -0.006242 0.590343 -0.006801 0.006735 -0.000129 10 N 0.011822 -0.000833 -0.006801 6.686056 0.364936 0.364936 11 H -0.000425 -0.000027 0.006735 0.364936 0.457585 -0.035313 12 H -0.004165 0.000031 -0.000129 0.364936 -0.035313 0.457585 13 H -0.005612 0.000076 -0.000333 -0.006801 -0.000129 0.006735 14 H 0.005243 -0.000339 0.000076 -0.000833 0.000031 -0.000027 15 F -0.114019 0.000864 0.000029 -0.000094 0.000000 0.000000 16 F -0.146550 0.007158 0.000003 -0.000021 0.000000 0.000001 17 F 0.101131 0.000312 0.000021 -0.000021 0.000001 0.000000 13 14 15 16 17 1 C 0.001408 -0.003195 0.215134 0.177338 0.177338 2 C 0.043508 -0.098781 0.268186 -0.067333 -0.067333 3 C 0.014805 0.441664 -0.114019 0.101131 -0.146550 4 C 0.441247 -0.044436 -0.027618 0.005275 0.078789 5 C -0.141616 0.037697 -0.004127 0.006116 0.006116 6 C -0.015041 -0.003574 -0.027618 0.078789 0.005275 7 C -0.005612 0.005243 -0.114019 -0.146550 0.101131 8 H 0.000076 -0.000339 0.000864 0.007158 0.000312 9 H -0.000333 0.000076 0.000029 0.000003 0.000021 10 N -0.006801 -0.000833 -0.000094 -0.000021 -0.000021 11 H -0.000129 0.000031 0.000000 0.000000 0.000001 12 H 0.006735 -0.000027 0.000000 0.000001 0.000000 13 H 0.590343 -0.006242 0.000029 0.000021 0.000003 14 H -0.006242 0.558578 0.000864 0.000312 0.007158 15 F 0.000029 0.000864 9.110406 -0.012995 -0.012995 16 F 0.000021 0.000312 -0.012995 9.157100 0.010012 17 F 0.000003 0.007158 -0.012995 0.010012 9.157100 Mulliken charges: 1 1 C 0.978136 2 C 0.117346 3 C -0.375467 4 C -0.033878 5 C 0.308710 6 C -0.033878 7 C -0.375467 8 H 0.105805 9 H 0.077601 10 N -0.485391 11 H 0.223908 12 H 0.223908 13 H 0.077601 14 H 0.105805 15 F -0.282026 16 F -0.316356 17 F -0.316356 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.978136 2 C 0.117346 3 C -0.269663 4 C 0.043723 5 C 0.308710 6 C 0.043723 7 C -0.269663 10 N -0.037574 15 F -0.282026 16 F -0.316356 17 F -0.316356 Electronic spatial extent (au): = 1895.1414 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1958 Y= 4.8443 Z= -0.0000 Tot= 4.8483 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.5968 YY= -54.1095 ZZ= -56.0692 XY= 1.7559 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0050 YY= 5.4824 ZZ= 3.5226 XY= 1.7559 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7197 YYY= 41.1823 ZZZ= -0.0000 XYY= 3.0267 XXY= -21.6205 XXZ= 0.0000 XZZ= 1.5597 YZZ= 1.1576 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -223.2673 YYYY= -1379.9924 ZZZZ= -361.0905 XXXY= 190.8707 XXXZ= 0.0000 YYYX= 170.7293 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -355.8798 XXZZ= -104.9341 YYZZ= -303.9342 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 45.0974 N-N= 6.162317255988D+02 E-N=-2.703222240580D+03 KE= 6.227111731692D+02 Symmetry A' KE= 4.311269186589D+02 Symmetry A" KE= 1.915842545102D+02 B after Tr= 0.000003 0.000150 0.000031 Rot= 1.000000 -0.000058 0.000001 0.000000 Ang= -0.01 deg. Final structure in terms of initial Z-matrix: C C,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,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 N,5,B9,6,A8,7,D7,0 H,10,B10,5,A9,6,D8,0 H,10,B11,5,A10,6,D9,0 H,4,B12,3,A11,2,D10,0 H,3,B13,4,A12,5,D11,0 F,1,B14,2,A13,3,D12,0 F,1,B15,2,A14,3,D13,0 F,1,B16,2,A15,3,D14,0 Variables: B1=1.49531508 B2=1.39348761 B3=1.38421039 B4=1.40173256 B5=1.40173256 B6=1.39348761 B7=1.08238685 B8=1.08425721 B9=1.38878003 B10=1.00883422 B11=1.00883422 B12=1.08425721 B13=1.08238685 B14=1.36009694 B15=1.35225851 B16=1.35225851 A1=120.36911918 A2=120.50856875 A3=120.62926716 A4=118.51240281 A5=119.21127908 A6=119.87110795 A7=119.75103924 A8=120.71041206 A9=116.21902546 A10=116.21902546 A11=119.75103924 A12=119.61924989 A13=112.4341628 A14=112.38028922 A15=112.38028922 D1=177.65503925 D2=-0.20756161 D3=0.17901864 D4=0.22936547 D5=-179.8510414 D6=-179.39301988 D7=-177.22831226 D8=-23.38041345 D9=-159.63540392 D10=179.39301988 D11=-179.83018668 D12=-88.69784866 D13=151.73774006 D14=30.86656262 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\FOpt\RB3LYP\6-311+G(2d,p)\C7H6F3N1\BESSELMAN\25- Sep-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7H6NF3 para-trifluoromethylaniline Cs\\0,1\C,-0.0000049998,-0.0002246065,-0. 0000177071\C,0.0000088017,0.0003953656,1.4952972415\C,1.2022971684,0.0 012526713,2.1997897382\C,1.2061608528,0.0506230985,3.5831140057\C,0.00 23361984,0.1049485957,4.2991510855\C,-1.2027134129,0.1042455706,3.5831 140069\C,-1.201050478,0.0547521187,2.1997897394\H,-2.1412102426,0.0522 099926,1.6634554797\H,-2.1446121733,0.136306656,4.1192226705\N,0.00215 52156,0.0968183052,5.6879073013\H,-0.8300794551,0.4499760688,6.1355807 622\H,0.8492805789,0.4125928654,6.1355807614\H,2.1485532851,0.04073913 37,4.1192226685\H,2.1414125277,-0.0431228453,1.6634554776\F,0.02796820 97,1.2564116978,-0.5195813564\F,-1.1010725467,-0.5930314611,-0.5146373 327\F,1.0735927267,-0.6414403505,-0.5146373338\\Version=ES64L-G16RevC. 01\State=1-A'\HF=-624.8553189\RMSD=2.534e-09\RMSF=1.291e-05\Dipole=0.0 081438,0.3658417,1.8720388\Quadrupole=2.6149652,-5.5270541,2.9120889,- 0.1813344,0.0798889,3.5888365\PG=CS [SG(C3F1N1),X(C4H6F2)]\\@ The archive entry for this job was punched. LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 7 minutes 17.7 seconds. Elapsed time: 0 days 0 hours 7 minutes 19.3 seconds. File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 25 21:03:07 2024. 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=1/1,3; 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-1704971/165344/Gau-337612.chk" -------------------------------------- C7H6NF3 para-trifluoromethylaniline Cs -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0000049998,-0.0002246065,-0.0000177071 C,0,0.0000088017,0.0003953656,1.4952972415 C,0,1.2022971684,0.0012526713,2.1997897382 C,0,1.2061608528,0.0506230985,3.5831140057 C,0,0.0023361984,0.1049485957,4.2991510855 C,0,-1.2027134129,0.1042455706,3.5831140069 C,0,-1.201050478,0.0547521187,2.1997897394 H,0,-2.1412102426,0.0522099926,1.6634554797 H,0,-2.1446121733,0.136306656,4.1192226705 N,0,0.0021552156,0.0968183052,5.6879073013 H,0,-0.8300794551,0.4499760688,6.1355807622 H,0,0.8492805789,0.4125928654,6.1355807614 H,0,2.1485532851,0.0407391337,4.1192226685 H,0,2.1414125277,-0.0431228453,1.6634554776 F,0,0.0279682097,1.2564116978,-0.5195813564 F,0,-1.1010725467,-0.5930314611,-0.5146373327 F,0,1.0735927267,-0.6414403505,-0.5146373338 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4953 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.3601 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.3523 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.3523 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3935 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3935 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3842 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0824 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4017 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0843 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4017 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.3888 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3842 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0843 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0824 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.0088 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0088 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 112.4342 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 112.3803 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 112.3803 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 106.0458 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 106.0458 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.0826 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.3691 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.3691 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.2113 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.5086 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 119.8711 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 119.6192 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.6293 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 119.751 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 119.6185 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.5124 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.7104 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.7104 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.6293 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.6185 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.751 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.5086 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.8711 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.6192 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 116.219 calculate D2E/DX2 analytically ! ! A26 A(5,10,12) 116.219 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 112.7197 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -88.6978 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,7) 88.6978 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 151.7377 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,7) -30.8666 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 30.8666 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,7) -151.7377 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 177.655 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,14) -2.7233 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.2294 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,14) 179.851 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) -177.655 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 2.7233 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -0.2294 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) -179.851 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.2076 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) 179.393 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -179.8302 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,13) -0.2296 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.179 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) 177.2283 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) -179.4221 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,10) -2.3728 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.179 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 179.4221 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) -177.2283 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) 2.3728 calculate D2E/DX2 analytically ! ! D27 D(4,5,10,11) 159.6354 calculate D2E/DX2 analytically ! ! D28 D(4,5,10,12) 23.3804 calculate D2E/DX2 analytically ! ! D29 D(6,5,10,11) -23.3804 calculate D2E/DX2 analytically ! ! D30 D(6,5,10,12) -159.6354 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,2) 0.2076 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) 179.8302 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,2) -179.393 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,8) 0.2296 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 -0.000005 -0.000225 -0.000018 2 6 0 0.000009 0.000395 1.495297 3 6 0 1.202297 0.001253 2.199790 4 6 0 1.206161 0.050623 3.583114 5 6 0 0.002336 0.104949 4.299151 6 6 0 -1.202713 0.104246 3.583114 7 6 0 -1.201050 0.054752 2.199790 8 1 0 -2.141210 0.052210 1.663455 9 1 0 -2.144612 0.136307 4.119223 10 7 0 0.002155 0.096818 5.687907 11 1 0 -0.830079 0.449976 6.135581 12 1 0 0.849281 0.412593 6.135581 13 1 0 2.148553 0.040739 4.119223 14 1 0 2.141413 -0.043123 1.663455 15 9 0 0.027968 1.256412 -0.519581 16 9 0 -1.101073 -0.593031 -0.514637 17 9 0 1.073593 -0.641440 -0.514637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495315 0.000000 3 C 2.506927 1.393488 0.000000 4 C 3.781039 2.411702 1.384210 0.000000 5 C 4.300456 2.805803 2.420326 1.401733 0.000000 6 C 3.781039 2.411702 2.776377 2.409471 1.401733 7 C 2.506927 1.393488 2.403943 2.776377 2.420326 8 H 2.711946 2.148437 3.386634 3.858754 3.397715 9 H 4.646087 3.391586 3.860604 3.394471 2.154703 10 N 5.688753 4.193719 3.690046 2.425267 1.388780 11 H 6.207840 4.735335 4.452231 3.289505 2.045589 12 H 6.207840 4.735335 3.972943 2.602590 2.045589 13 H 4.646087 3.391586 2.140370 1.084257 2.154703 14 H 2.711946 2.148437 1.082387 2.137422 3.397715 15 F 1.360097 2.374467 3.217056 4.435558 4.954463 16 F 1.352259 2.367356 3.609266 4.746492 4.987709 17 F 1.352259 2.367356 2.792442 4.157895 4.987709 6 7 8 9 10 6 C 0.000000 7 C 1.384210 0.000000 8 H 2.137422 1.082387 0.000000 9 H 1.084257 2.140370 2.457209 0.000000 10 N 2.425267 3.690046 4.559848 2.659124 0.000000 11 H 2.602590 3.972943 4.677305 2.427362 1.008834 12 H 3.289505 4.452231 5.391921 3.620142 1.008834 13 H 3.394471 3.860604 4.942974 4.294229 2.659124 14 H 3.858754 3.386634 4.283684 4.942974 4.559848 15 F 4.435558 3.217056 3.304707 5.243400 6.314922 16 F 4.157895 2.792442 2.498462 4.805577 6.337552 17 F 4.746492 3.609266 3.944642 5.695120 6.337552 11 12 13 14 15 11 H 0.000000 12 H 1.679776 0.000000 13 H 3.620142 2.427362 0.000000 14 H 5.391921 4.677305 2.457209 0.000000 15 F 6.758533 6.758533 5.243400 3.304707 0.000000 16 F 6.736965 7.002896 5.695120 3.944642 2.166840 17 F 7.002896 6.736965 4.805577 2.498462 2.166840 16 17 16 F 0.000000 17 F 2.175204 0.000000 Stoichiometry C7H6F3N Framework group CS[SG(C3FN),X(C4H6F2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388523 -1.836461 0.000000 2 6 0 0.043234 -0.381558 0.000000 3 6 0 -0.092862 0.310215 1.201972 4 6 0 -0.364746 1.667459 1.204736 5 6 0 -0.503603 2.370442 -0.000000 6 6 0 -0.364746 1.667459 -1.204736 7 6 0 -0.092862 0.310215 -1.201972 8 1 0 0.008373 -0.217000 -2.141842 9 1 0 -0.477967 2.191593 -2.147115 10 7 0 -0.832758 3.719652 -0.000000 11 1 0 -0.610837 4.232571 -0.839888 12 1 0 -0.610837 4.232571 0.839888 13 1 0 -0.477967 2.191593 2.147115 14 1 0 0.008373 -0.217000 2.141842 15 9 0 1.731564 -2.051179 0.000000 16 9 0 -0.092862 -2.479884 -1.087602 17 9 0 -0.092862 -2.479884 1.087602 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8215269 0.6270096 0.5642113 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A' symmetry. There are 145 symmetry adapted cartesian basis functions of A" symmetry. There are 194 symmetry adapted basis functions of A' symmetry. There are 139 symmetry adapted basis functions of A" symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 616.2317255988 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.18D-06 NBF= 194 139 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 194 139 Initial guess from the checkpoint file: "/scratch/webmo-1704971/165344/Gau-337612.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') (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') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') 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. SCF Done: E(RB3LYP) = -624.855318892 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 333 NBasis= 333 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 333 NOA= 41 NOB= 41 NVA= 292 NVB= 292 **** Warning!!: The largest alpha MO coefficient is 0.16781084D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 3.33D-14 2.78D-09 XBig12= 1.36D+02 7.74D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 3.33D-14 2.78D-09 XBig12= 3.64D+01 1.48D+00. 36 vectors produced by pass 2 Test12= 3.33D-14 2.78D-09 XBig12= 9.55D-01 1.38D-01. 36 vectors produced by pass 3 Test12= 3.33D-14 2.78D-09 XBig12= 1.21D-02 1.13D-02. 36 vectors produced by pass 4 Test12= 3.33D-14 2.78D-09 XBig12= 6.19D-05 1.08D-03. 36 vectors produced by pass 5 Test12= 3.33D-14 2.78D-09 XBig12= 1.77D-07 4.77D-05. 22 vectors produced by pass 6 Test12= 3.33D-14 2.78D-09 XBig12= 3.15D-10 1.50D-06. 6 vectors produced by pass 7 Test12= 3.33D-14 2.78D-09 XBig12= 6.38D-13 1.12D-07. 1 vectors produced by pass 8 Test12= 3.33D-14 2.78D-09 XBig12= 1.45D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 245 with 36 vectors. Isotropic polarizability for W= 0.000000 93.97 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') (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') (A') (A") (A') (A") (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 -- -24.70678 -24.70678 -24.70077 -14.34178 -10.42199 Alpha occ. eigenvalues -- -10.23641 -10.19532 -10.19482 -10.19450 -10.18641 Alpha occ. eigenvalues -- -10.18640 -1.30922 -1.22418 -1.21760 -0.94552 Alpha occ. eigenvalues -- -0.87088 -0.78005 -0.77012 -0.70055 -0.64236 Alpha occ. eigenvalues -- -0.63234 -0.58978 -0.58923 -0.57453 -0.53808 Alpha occ. eigenvalues -- -0.53472 -0.47314 -0.46969 -0.46428 -0.45544 Alpha occ. eigenvalues -- -0.44567 -0.43599 -0.43079 -0.42174 -0.40818 Alpha occ. eigenvalues -- -0.40541 -0.37822 -0.36595 -0.33764 -0.27571 Alpha occ. eigenvalues -- -0.23312 Alpha virt. eigenvalues -- -0.03114 -0.02816 -0.01243 0.01190 0.01241 Alpha virt. eigenvalues -- 0.03807 0.04136 0.04854 0.05635 0.06895 Alpha virt. eigenvalues -- 0.07173 0.07276 0.08257 0.09852 0.10502 Alpha virt. eigenvalues -- 0.11124 0.11467 0.12175 0.12357 0.13463 Alpha virt. eigenvalues -- 0.13981 0.14010 0.15025 0.15304 0.15944 Alpha virt. eigenvalues -- 0.16105 0.17603 0.18561 0.18695 0.19554 Alpha virt. eigenvalues -- 0.20047 0.20049 0.20363 0.21137 0.21661 Alpha virt. eigenvalues -- 0.21862 0.22524 0.23323 0.23967 0.24468 Alpha virt. eigenvalues -- 0.25075 0.25745 0.25977 0.26293 0.27774 Alpha virt. eigenvalues -- 0.28077 0.28144 0.29808 0.32742 0.33818 Alpha virt. eigenvalues -- 0.34505 0.35290 0.35394 0.36176 0.36617 Alpha virt. eigenvalues -- 0.37563 0.40132 0.40616 0.43603 0.44427 Alpha virt. eigenvalues -- 0.46041 0.46045 0.48330 0.49311 0.49904 Alpha virt. eigenvalues -- 0.50674 0.51130 0.51990 0.52680 0.53074 Alpha virt. eigenvalues -- 0.53386 0.56899 0.57569 0.59720 0.59970 Alpha virt. eigenvalues -- 0.60204 0.62608 0.62933 0.64134 0.65488 Alpha virt. eigenvalues -- 0.66260 0.66644 0.68076 0.68779 0.70057 Alpha virt. eigenvalues -- 0.70871 0.72430 0.72993 0.74907 0.75227 Alpha virt. eigenvalues -- 0.77147 0.77410 0.78390 0.80506 0.81288 Alpha virt. eigenvalues -- 0.81525 0.82200 0.82663 0.85089 0.85259 Alpha virt. eigenvalues -- 0.86570 0.87075 0.88983 0.90009 0.99124 Alpha virt. eigenvalues -- 0.99724 1.02284 1.03253 1.04546 1.08861 Alpha virt. eigenvalues -- 1.12316 1.13703 1.14347 1.17167 1.18762 Alpha virt. eigenvalues -- 1.20885 1.24588 1.25382 1.26396 1.28630 Alpha virt. eigenvalues -- 1.29959 1.30380 1.32248 1.33507 1.35057 Alpha virt. eigenvalues -- 1.35416 1.37359 1.38057 1.38728 1.40955 Alpha virt. eigenvalues -- 1.42488 1.42590 1.44283 1.45052 1.46605 Alpha virt. eigenvalues -- 1.49563 1.49599 1.50422 1.50723 1.51619 Alpha virt. eigenvalues -- 1.53464 1.60300 1.62491 1.63427 1.65922 Alpha virt. eigenvalues -- 1.68049 1.68915 1.75137 1.77345 1.77393 Alpha virt. eigenvalues -- 1.78778 1.85328 1.87888 1.90820 1.97171 Alpha virt. eigenvalues -- 1.97368 1.99234 1.99368 2.00941 2.05096 Alpha virt. eigenvalues -- 2.06361 2.07667 2.07976 2.12413 2.14929 Alpha virt. eigenvalues -- 2.16228 2.17127 2.21347 2.26038 2.26741 Alpha virt. eigenvalues -- 2.29344 2.37057 2.38060 2.41446 2.50874 Alpha virt. eigenvalues -- 2.51664 2.56011 2.58531 2.58617 2.60629 Alpha virt. eigenvalues -- 2.62761 2.63888 2.66918 2.73349 2.73752 Alpha virt. eigenvalues -- 2.75090 2.75093 2.78683 2.78939 2.81801 Alpha virt. eigenvalues -- 2.83205 2.84985 2.86804 2.92833 2.94374 Alpha virt. eigenvalues -- 3.06729 3.07826 3.09390 3.12516 3.13322 Alpha virt. eigenvalues -- 3.13665 3.14270 3.18737 3.22636 3.23946 Alpha virt. eigenvalues -- 3.28890 3.30573 3.32835 3.37324 3.37711 Alpha virt. eigenvalues -- 3.38384 3.39859 3.44047 3.44285 3.45865 Alpha virt. eigenvalues -- 3.46067 3.50102 3.52328 3.53704 3.54276 Alpha virt. eigenvalues -- 3.56422 3.59781 3.59935 3.61440 3.63984 Alpha virt. eigenvalues -- 3.64160 3.66120 3.69426 3.72403 3.76649 Alpha virt. eigenvalues -- 3.79603 3.81483 3.85633 3.90640 3.92725 Alpha virt. eigenvalues -- 3.93321 3.96436 3.96689 4.02359 4.08669 Alpha virt. eigenvalues -- 4.08719 4.17226 4.21954 4.26259 4.35636 Alpha virt. eigenvalues -- 4.52659 4.66010 4.79596 4.81384 4.85577 Alpha virt. eigenvalues -- 4.97201 5.01338 5.04971 5.10863 5.28744 Alpha virt. eigenvalues -- 5.36917 5.39533 6.35595 6.36158 6.39822 Alpha virt. eigenvalues -- 6.41238 6.41891 6.43806 6.47388 6.74477 Alpha virt. eigenvalues -- 6.77138 9.03219 9.03806 9.04911 9.14704 Alpha virt. eigenvalues -- 9.15878 9.16170 9.16539 9.26422 9.27187 Alpha virt. eigenvalues -- 9.43569 9.59908 9.62000 9.67007 9.80438 Alpha virt. eigenvalues -- 9.81696 23.64241 23.87566 24.02028 24.02806 Alpha virt. eigenvalues -- 24.11462 24.12179 24.16917 35.69738 66.83518 Alpha virt. eigenvalues -- 66.85043 66.87468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.913438 -0.411390 -0.109136 0.163507 -0.167380 0.163507 2 C -0.411390 13.141130 -1.340155 -1.358112 -1.492784 -1.358112 3 C -0.109136 -1.340155 16.960586 -0.813278 0.220475 -1.627351 4 C 0.163507 -1.358112 -0.813278 8.538265 0.323044 0.440197 5 C -0.167380 -1.492784 0.220475 0.323044 6.326612 0.323044 6 C 0.163507 -1.358112 -1.627351 0.440197 0.323044 8.538265 7 C -0.109136 -1.340155 -7.219566 -1.627351 0.220475 -0.813278 8 H -0.003195 -0.098781 0.005243 -0.003574 0.037697 -0.044436 9 H 0.001408 0.043508 -0.005612 -0.015041 -0.141616 0.441247 10 N 0.012568 0.017323 0.011822 -0.071280 0.173893 -0.071280 11 H -0.000175 0.000969 -0.004165 0.031840 -0.018178 -0.027595 12 H -0.000175 0.000969 -0.000425 -0.027595 -0.018178 0.031840 13 H 0.001408 0.043508 0.014805 0.441247 -0.141616 -0.015041 14 H -0.003195 -0.098781 0.441664 -0.044436 0.037697 -0.003574 15 F 0.215134 0.268186 -0.114019 -0.027618 -0.004127 -0.027618 16 F 0.177338 -0.067333 0.101131 0.005275 0.006116 0.078789 17 F 0.177338 -0.067333 -0.146550 0.078789 0.006116 0.005275 7 8 9 10 11 12 1 C -0.109136 -0.003195 0.001408 0.012568 -0.000175 -0.000175 2 C -1.340155 -0.098781 0.043508 0.017323 0.000969 0.000969 3 C -7.219566 0.005243 -0.005612 0.011822 -0.004165 -0.000425 4 C -1.627351 -0.003574 -0.015041 -0.071280 0.031840 -0.027595 5 C 0.220475 0.037697 -0.141616 0.173893 -0.018178 -0.018178 6 C -0.813278 -0.044436 0.441247 -0.071280 -0.027595 0.031840 7 C 16.960586 0.441664 0.014805 0.011822 -0.000425 -0.004165 8 H 0.441664 0.558578 -0.006242 -0.000833 -0.000027 0.000031 9 H 0.014805 -0.006242 0.590343 -0.006801 0.006735 -0.000129 10 N 0.011822 -0.000833 -0.006801 6.686056 0.364936 0.364936 11 H -0.000425 -0.000027 0.006735 0.364936 0.457585 -0.035313 12 H -0.004165 0.000031 -0.000129 0.364936 -0.035313 0.457585 13 H -0.005612 0.000076 -0.000333 -0.006801 -0.000129 0.006735 14 H 0.005243 -0.000339 0.000076 -0.000833 0.000031 -0.000027 15 F -0.114019 0.000864 0.000029 -0.000094 0.000000 0.000000 16 F -0.146550 0.007158 0.000003 -0.000021 0.000000 0.000001 17 F 0.101131 0.000312 0.000021 -0.000021 0.000001 0.000000 13 14 15 16 17 1 C 0.001408 -0.003195 0.215134 0.177338 0.177338 2 C 0.043508 -0.098781 0.268186 -0.067333 -0.067333 3 C 0.014805 0.441664 -0.114019 0.101131 -0.146550 4 C 0.441247 -0.044436 -0.027618 0.005275 0.078789 5 C -0.141616 0.037697 -0.004127 0.006116 0.006116 6 C -0.015041 -0.003574 -0.027618 0.078789 0.005275 7 C -0.005612 0.005243 -0.114019 -0.146550 0.101131 8 H 0.000076 -0.000339 0.000864 0.007158 0.000312 9 H -0.000333 0.000076 0.000029 0.000003 0.000021 10 N -0.006801 -0.000833 -0.000094 -0.000021 -0.000021 11 H -0.000129 0.000031 0.000000 0.000000 0.000001 12 H 0.006735 -0.000027 0.000000 0.000001 0.000000 13 H 0.590343 -0.006242 0.000029 0.000021 0.000003 14 H -0.006242 0.558578 0.000864 0.000312 0.007158 15 F 0.000029 0.000864 9.110406 -0.012995 -0.012995 16 F 0.000021 0.000312 -0.012995 9.157100 0.010012 17 F 0.000003 0.007158 -0.012995 0.010012 9.157100 Mulliken charges: 1 1 C 0.978135 2 C 0.117346 3 C -0.375467 4 C -0.033878 5 C 0.308710 6 C -0.033878 7 C -0.375467 8 H 0.105805 9 H 0.077601 10 N -0.485391 11 H 0.223908 12 H 0.223908 13 H 0.077601 14 H 0.105805 15 F -0.282026 16 F -0.316356 17 F -0.316356 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.978135 2 C 0.117346 3 C -0.269663 4 C 0.043723 5 C 0.308710 6 C 0.043723 7 C -0.269663 10 N -0.037574 15 F -0.282026 16 F -0.316356 17 F -0.316356 APT charges: 1 1 C 1.836059 2 C -0.349973 3 C 0.114605 4 C -0.194884 5 C 0.604788 6 C -0.194884 7 C 0.114605 8 H 0.063148 9 H 0.029785 10 N -0.713676 11 H 0.191504 12 H 0.191504 13 H 0.029785 14 H 0.063148 15 F -0.633437 16 F -0.576038 17 F -0.576038 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.836059 2 C -0.349973 3 C 0.177753 4 C -0.165099 5 C 0.604788 6 C -0.165099 7 C 0.177753 10 N -0.330667 15 F -0.633437 16 F -0.576038 17 F -0.576038 Electronic spatial extent (au): = 1895.1414 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1958 Y= 4.8443 Z= 0.0000 Tot= 4.8483 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.5968 YY= -54.1095 ZZ= -56.0692 XY= 1.7559 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0050 YY= 5.4824 ZZ= 3.5226 XY= 1.7559 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7197 YYY= 41.1823 ZZZ= 0.0000 XYY= 3.0267 XXY= -21.6205 XXZ= 0.0000 XZZ= 1.5597 YZZ= 1.1576 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -223.2673 YYYY= -1379.9923 ZZZZ= -361.0905 XXXY= 190.8707 XXXZ= -0.0000 YYYX= 170.7293 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -355.8797 XXZZ= -104.9341 YYZZ= -303.9342 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 45.0974 N-N= 6.162317255988D+02 E-N=-2.703222241651D+03 KE= 6.227111728565D+02 Symmetry A' KE= 4.311269185807D+02 Symmetry A" KE= 1.915842542757D+02 Exact polarizability: 62.199 -13.820 125.340 -0.000 -0.000 94.371 Approx polarizability: 95.149 -19.996 185.346 0.000 -0.000 157.064 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.1456 -0.0007 0.0004 0.0005 1.4528 3.0212 Low frequencies --- 10.3837 92.4974 176.9882 Diagonal vibrational polarizability: 33.2066597 34.5813162 107.5691429 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 -- 9.5674 92.4973 176.9881 Red. masses -- 5.9058 6.5877 7.3273 Frc consts -- 0.0003 0.0332 0.1352 IR Inten -- 0.3325 0.6466 0.0649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.05 2 6 0.00 0.00 -0.02 -0.23 -0.05 -0.00 -0.00 -0.00 0.25 3 6 0.21 0.04 -0.01 -0.22 -0.05 0.00 -0.01 0.10 0.19 4 6 0.22 0.03 -0.00 -0.09 -0.03 0.00 -0.01 0.12 0.04 5 6 0.00 -0.00 -0.00 0.05 0.00 0.00 0.00 -0.00 -0.03 6 6 -0.22 -0.03 -0.00 -0.09 -0.03 -0.00 0.01 -0.12 0.04 7 6 -0.21 -0.04 -0.01 -0.22 -0.05 -0.00 0.01 -0.10 0.19 8 1 -0.38 -0.06 -0.02 -0.25 -0.06 0.00 0.02 -0.19 0.25 9 1 -0.38 -0.06 0.00 -0.05 -0.02 0.00 0.02 -0.21 -0.01 10 7 -0.00 -0.00 0.02 0.35 0.07 0.00 0.00 -0.00 -0.25 11 1 -0.15 -0.02 -0.03 0.47 0.02 0.00 0.01 -0.15 -0.34 12 1 0.15 0.02 -0.03 0.47 0.02 -0.00 -0.01 0.15 -0.34 13 1 0.38 0.06 0.00 -0.05 -0.02 -0.00 -0.02 0.21 -0.01 14 1 0.38 0.06 -0.02 -0.25 -0.06 -0.00 -0.02 0.19 0.25 15 9 0.00 0.00 0.24 0.03 0.26 0.00 -0.00 0.00 -0.07 16 9 0.19 0.03 -0.10 0.11 -0.09 0.00 -0.05 0.28 -0.10 17 9 -0.19 -0.03 -0.10 0.11 -0.09 -0.00 0.05 -0.28 -0.10 4 5 6 A' A' A" Frequencies -- 224.2320 311.2553 323.7703 Red. masses -- 6.3479 9.5527 1.0420 Frc consts -- 0.1881 0.5453 0.0644 IR Inten -- 1.2572 3.5391 16.3304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 -0.00 -0.02 0.17 -0.00 -0.00 0.00 0.01 2 6 -0.19 -0.04 -0.00 0.03 0.01 -0.00 0.00 0.00 0.00 3 6 0.05 -0.01 0.00 0.04 -0.15 0.06 0.01 0.00 -0.00 4 6 0.26 0.03 0.00 0.01 -0.20 0.05 0.02 0.01 -0.02 5 6 0.14 0.01 0.00 0.03 -0.30 0.00 0.00 -0.00 -0.02 6 6 0.26 0.03 -0.00 0.01 -0.20 -0.05 -0.02 -0.01 -0.02 7 6 0.05 -0.01 -0.00 0.04 -0.15 -0.06 -0.01 -0.00 -0.00 8 1 0.07 -0.01 -0.00 0.07 -0.24 0.00 -0.03 -0.02 0.00 9 1 0.37 0.06 -0.00 -0.03 -0.13 -0.01 -0.08 -0.02 -0.02 10 7 -0.22 -0.09 0.00 0.09 -0.31 0.00 0.00 -0.00 -0.01 11 1 -0.39 -0.01 -0.00 0.11 -0.32 0.00 0.62 0.18 0.26 12 1 -0.39 -0.01 0.00 0.11 -0.32 -0.00 -0.62 -0.18 0.26 13 1 0.37 0.06 0.00 -0.03 -0.13 0.01 0.08 0.02 -0.02 14 1 0.07 -0.01 0.00 0.07 -0.24 -0.00 0.03 0.02 0.00 15 9 -0.08 0.30 0.00 -0.01 0.23 -0.00 -0.00 0.00 0.01 16 9 -0.02 -0.12 0.01 -0.08 0.29 -0.03 -0.01 0.02 0.00 17 9 -0.02 -0.12 -0.01 -0.08 0.29 0.03 0.01 -0.02 0.00 7 8 9 A" A' A" Frequencies -- 358.9632 401.8130 417.1923 Red. masses -- 5.0301 6.1232 3.1522 Frc consts -- 0.3819 0.5825 0.3233 IR Inten -- 0.8722 21.8349 0.1076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.07 -0.03 -0.02 -0.00 0.00 -0.00 -0.01 2 6 0.00 -0.00 -0.05 0.21 0.04 0.00 0.00 0.00 -0.06 3 6 0.01 0.03 -0.09 0.23 0.04 -0.00 0.20 0.00 -0.04 4 6 -0.02 -0.01 -0.17 -0.12 -0.02 -0.00 -0.19 -0.07 0.05 5 6 -0.00 0.00 -0.15 -0.21 -0.04 0.00 -0.00 0.00 0.06 6 6 0.02 0.01 -0.17 -0.12 -0.02 0.00 0.19 0.07 0.05 7 6 -0.01 -0.03 -0.09 0.23 0.04 0.00 -0.20 -0.00 -0.04 8 1 -0.00 -0.07 -0.07 0.37 0.07 -0.00 -0.44 0.00 -0.07 9 1 0.09 -0.03 -0.20 -0.13 -0.03 0.00 0.36 0.16 0.08 10 7 -0.00 0.00 0.26 0.07 0.05 -0.00 0.00 -0.00 -0.08 11 1 -0.38 0.25 0.31 0.39 -0.04 0.02 0.14 -0.10 -0.11 12 1 0.38 -0.25 0.31 0.39 -0.04 -0.02 -0.14 0.10 -0.11 13 1 -0.09 0.03 -0.20 -0.13 -0.03 -0.00 -0.36 -0.16 0.08 14 1 0.00 0.07 -0.07 0.37 0.07 0.00 0.44 -0.00 -0.07 15 9 0.00 0.00 0.14 0.01 0.22 -0.00 0.00 0.00 0.06 16 9 -0.11 0.18 0.03 -0.12 -0.14 0.11 -0.04 0.02 0.00 17 9 0.11 -0.18 0.03 -0.12 -0.14 -0.11 0.04 -0.02 0.00 10 11 12 A" A' A' Frequencies -- 426.5483 499.9576 537.6911 Red. masses -- 4.0265 2.6054 1.7801 Frc consts -- 0.4316 0.3837 0.3032 IR Inten -- 1.3714 95.0546 262.6364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.06 0.02 -0.00 0.04 -0.00 -0.00 2 6 -0.00 0.00 -0.14 0.13 0.04 0.00 0.03 -0.01 0.00 3 6 -0.09 -0.11 -0.11 -0.07 -0.01 0.00 -0.05 -0.03 -0.00 4 6 0.12 -0.05 0.09 -0.01 0.00 0.01 0.04 -0.01 -0.02 5 6 -0.00 -0.00 0.13 0.18 0.04 -0.00 0.07 0.01 -0.00 6 6 -0.12 0.05 0.09 -0.01 0.00 -0.01 0.04 -0.01 0.02 7 6 0.09 0.11 -0.11 -0.07 -0.01 -0.00 -0.05 -0.03 0.00 8 1 0.20 0.25 -0.18 -0.33 -0.06 0.00 -0.16 -0.05 0.00 9 1 -0.27 0.15 0.16 -0.28 -0.05 -0.00 -0.06 -0.03 0.01 10 7 -0.00 -0.00 -0.14 0.04 -0.05 0.00 -0.17 0.06 -0.00 11 1 0.09 -0.23 -0.26 -0.49 0.08 -0.05 0.65 -0.08 0.10 12 1 -0.09 0.23 -0.26 -0.49 0.08 0.05 0.65 -0.08 -0.10 13 1 0.27 -0.15 0.16 -0.28 -0.05 0.00 -0.06 -0.03 -0.01 14 1 -0.20 -0.25 -0.18 -0.33 -0.06 -0.00 -0.16 -0.05 -0.00 15 9 -0.00 -0.00 0.16 0.10 0.03 0.00 0.06 0.00 0.00 16 9 -0.11 0.08 0.01 -0.07 -0.02 0.11 -0.03 0.01 0.04 17 9 0.11 -0.08 0.01 -0.07 -0.02 -0.11 -0.03 0.01 -0.04 13 14 15 A" A' A' Frequencies -- 569.4366 586.9734 609.7265 Red. masses -- 11.8515 3.7043 5.3943 Frc consts -- 2.2642 0.7520 1.1816 IR Inten -- 0.2876 15.0405 5.4542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.26 0.10 0.04 -0.00 0.04 -0.12 -0.00 2 6 -0.00 0.00 0.13 -0.21 -0.01 0.00 0.01 -0.24 0.00 3 6 -0.01 0.03 0.20 -0.06 0.01 0.01 0.03 -0.14 -0.12 4 6 -0.01 0.05 -0.02 0.05 0.03 0.02 0.01 -0.10 -0.14 5 6 -0.00 -0.00 -0.08 -0.18 -0.05 -0.00 -0.07 0.16 0.00 6 6 0.01 -0.05 -0.02 0.05 0.03 -0.02 0.01 -0.10 0.14 7 6 0.01 -0.03 0.20 -0.06 0.01 -0.01 0.03 -0.14 0.12 8 1 0.04 -0.16 0.27 0.30 0.07 -0.01 0.09 -0.01 0.05 9 1 0.04 -0.19 -0.10 0.54 0.14 -0.01 0.17 -0.27 0.02 10 7 0.00 -0.00 0.02 0.05 -0.04 0.00 0.01 0.25 -0.00 11 1 -0.04 0.10 0.07 -0.05 -0.04 -0.02 -0.33 0.31 -0.05 12 1 0.04 -0.10 0.07 -0.05 -0.04 0.02 -0.33 0.31 0.05 13 1 -0.04 0.19 -0.10 0.54 0.14 0.01 0.17 -0.27 -0.02 14 1 -0.04 0.16 0.27 0.30 0.07 0.01 0.09 -0.01 -0.05 15 9 -0.00 0.00 0.34 0.18 -0.07 0.00 0.12 0.09 0.00 16 9 -0.28 -0.23 -0.23 -0.05 0.02 0.14 -0.08 0.07 -0.08 17 9 0.28 0.23 -0.23 -0.05 0.02 -0.14 -0.08 0.07 0.08 16 17 18 A" A' A' Frequencies -- 655.3593 745.3047 749.5195 Red. masses -- 7.0223 7.7015 4.3340 Frc consts -- 1.7770 2.5205 1.4345 IR Inten -- 1.2733 0.2835 0.2495 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.18 -0.00 -0.01 0.06 0.00 2 6 0.00 0.00 -0.11 -0.20 -0.04 -0.00 0.29 0.06 0.00 3 6 -0.06 0.29 -0.21 0.12 -0.10 -0.01 -0.12 -0.07 -0.01 4 6 -0.06 0.28 0.19 -0.07 -0.13 -0.05 0.12 -0.02 -0.02 5 6 -0.00 -0.00 0.11 0.16 0.09 -0.00 -0.25 -0.02 0.00 6 6 0.06 -0.28 0.19 -0.07 -0.13 0.05 0.12 -0.02 0.02 7 6 0.06 -0.29 -0.21 0.12 -0.10 0.01 -0.12 -0.07 0.01 8 1 0.04 -0.21 -0.26 0.31 -0.10 0.04 -0.36 -0.14 0.02 9 1 0.04 -0.18 0.25 -0.22 -0.26 -0.01 0.45 -0.01 -0.01 10 7 -0.00 -0.00 0.08 -0.05 0.15 -0.00 0.03 0.07 -0.00 11 1 -0.01 0.07 0.12 -0.09 0.19 0.01 -0.07 0.05 -0.03 12 1 0.01 -0.07 0.12 -0.09 0.19 -0.01 -0.07 0.05 0.03 13 1 -0.04 0.18 0.25 -0.22 -0.26 0.01 0.45 -0.01 0.01 14 1 -0.04 0.21 -0.26 0.31 -0.10 -0.04 -0.36 -0.14 -0.02 15 9 -0.00 -0.00 0.01 -0.23 -0.07 0.00 -0.16 0.01 0.00 16 9 -0.02 -0.02 -0.03 0.13 0.06 0.26 0.06 0.00 0.06 17 9 0.02 0.02 -0.03 0.13 0.06 -0.26 0.06 0.00 -0.06 19 20 21 A" A' A' Frequencies -- 822.3982 839.9593 847.3995 Red. masses -- 1.2577 2.1317 3.7151 Frc consts -- 0.5012 0.8861 1.5718 IR Inten -- 0.0129 50.9771 23.7152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 0.02 -0.00 2 6 0.00 0.00 -0.00 0.09 0.06 0.00 -0.09 0.06 -0.00 3 6 0.06 0.01 0.00 -0.05 -0.05 0.09 0.06 -0.08 0.19 4 6 0.09 0.02 0.00 -0.10 -0.03 0.07 0.08 -0.01 0.18 5 6 -0.00 -0.00 -0.00 0.15 0.02 0.00 -0.12 -0.01 -0.00 6 6 -0.09 -0.02 0.00 -0.10 -0.03 -0.07 0.08 -0.01 -0.18 7 6 -0.06 -0.01 0.00 -0.05 -0.05 -0.09 0.06 -0.08 -0.19 8 1 0.38 0.08 -0.00 0.35 -0.05 -0.04 -0.20 -0.33 -0.09 9 1 0.57 0.11 -0.00 0.54 0.13 -0.07 -0.39 -0.04 -0.15 10 7 -0.00 0.00 -0.01 -0.05 0.07 0.00 0.00 0.18 0.00 11 1 0.04 0.02 0.02 -0.04 0.10 0.02 -0.10 0.20 -0.02 12 1 -0.04 -0.02 0.02 -0.04 0.10 -0.02 -0.10 0.20 0.02 13 1 -0.57 -0.11 -0.00 0.54 0.13 0.07 -0.39 -0.04 0.15 14 1 -0.38 -0.08 -0.00 0.35 -0.05 0.04 -0.20 -0.33 0.09 15 9 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.06 -0.01 0.00 16 9 0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.01 -0.01 -0.02 17 9 -0.00 -0.00 0.00 -0.01 -0.02 0.03 -0.01 -0.01 0.02 22 23 24 A' A" A' Frequencies -- 961.8215 968.6883 1026.9985 Red. masses -- 1.3763 1.3490 3.5762 Frc consts -- 0.7502 0.7458 2.2224 IR Inten -- 6.3561 0.0789 19.2894 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 -0.00 -0.01 0.04 -0.09 -0.00 2 6 0.05 0.01 -0.00 -0.00 -0.00 -0.00 0.02 -0.11 -0.00 3 6 -0.10 -0.02 0.00 0.10 0.02 0.00 -0.00 0.03 -0.19 4 6 0.07 0.01 0.00 -0.07 -0.01 -0.00 -0.01 0.05 0.25 5 6 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 6 6 0.07 0.01 -0.00 0.07 0.01 -0.00 -0.01 0.05 -0.25 7 6 -0.10 -0.02 -0.00 -0.10 -0.02 0.00 -0.00 0.03 0.19 8 1 0.58 0.11 -0.00 0.57 0.11 -0.00 0.03 -0.19 0.32 9 1 -0.36 -0.07 0.00 -0.37 -0.07 0.00 0.05 -0.24 -0.43 10 7 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 11 1 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.04 0.00 0.01 12 1 -0.01 0.00 0.00 0.00 0.01 -0.00 0.04 0.00 -0.01 13 1 -0.36 -0.07 -0.00 0.37 0.07 0.00 0.05 -0.24 0.43 14 1 0.58 0.11 0.00 -0.57 -0.11 -0.00 0.03 -0.19 -0.32 15 9 -0.02 0.01 0.00 -0.00 -0.00 0.00 -0.04 0.02 -0.00 16 9 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.03 0.02 17 9 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.03 -0.02 25 26 27 A' A" A' Frequencies -- 1072.5221 1075.0445 1091.5907 Red. masses -- 4.4828 1.6582 8.5420 Frc consts -- 3.0381 1.1291 5.9969 IR Inten -- 165.7791 35.5551 219.5636 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.23 0.00 0.00 -0.00 -0.11 0.61 0.30 0.00 2 6 0.01 -0.25 0.00 0.00 -0.00 -0.06 -0.15 0.18 -0.00 3 6 0.02 -0.02 0.13 0.01 -0.04 0.04 0.02 0.02 -0.07 4 6 -0.02 0.09 0.02 -0.01 0.03 0.08 0.01 -0.06 -0.04 5 6 -0.00 -0.01 0.00 -0.00 0.00 -0.10 -0.00 -0.00 -0.00 6 6 -0.02 0.09 -0.02 0.01 -0.03 0.08 0.01 -0.06 0.04 7 6 0.02 -0.02 -0.13 -0.01 0.04 0.04 0.02 0.02 0.07 8 1 -0.12 0.27 -0.32 -0.06 0.26 -0.09 -0.07 -0.27 0.23 9 1 -0.05 0.38 0.13 0.00 -0.10 0.05 0.06 -0.22 -0.04 10 7 0.01 -0.02 0.00 0.00 -0.00 -0.09 -0.00 0.02 -0.00 11 1 -0.01 -0.02 0.00 -0.23 0.54 0.18 -0.00 0.01 -0.00 12 1 -0.01 -0.02 -0.00 0.23 -0.54 0.18 -0.00 0.01 0.00 13 1 -0.05 0.38 -0.13 -0.00 0.10 0.05 0.06 -0.22 0.04 14 1 -0.12 0.27 0.32 0.06 -0.26 -0.09 -0.07 -0.27 -0.23 15 9 -0.16 0.06 -0.00 -0.00 0.00 0.01 -0.15 0.00 -0.00 16 9 -0.01 0.05 0.04 0.01 0.02 0.03 -0.09 -0.10 -0.11 17 9 -0.01 0.05 -0.04 -0.01 -0.02 0.03 -0.09 -0.10 0.11 28 29 30 A" A" A' Frequencies -- 1127.3521 1164.2124 1207.2216 Red. masses -- 3.3752 1.4356 1.1372 Frc consts -- 2.5274 1.1464 0.9764 IR Inten -- 164.0530 12.8961 67.9107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.39 0.00 -0.00 -0.13 0.00 0.03 -0.00 2 6 0.00 -0.00 0.04 -0.00 0.00 0.01 0.00 -0.02 -0.00 3 6 0.00 0.00 -0.03 -0.02 0.07 -0.01 -0.01 0.04 0.04 4 6 0.01 -0.05 0.03 0.01 -0.06 -0.00 0.01 -0.04 0.02 5 6 -0.00 0.00 -0.03 -0.00 -0.00 -0.00 -0.00 0.03 -0.00 6 6 -0.01 0.05 0.03 -0.01 0.06 -0.00 0.01 -0.04 -0.02 7 6 -0.00 -0.00 -0.03 0.02 -0.07 -0.01 -0.01 0.04 -0.04 8 1 0.03 -0.05 0.00 0.08 -0.39 0.18 -0.09 0.42 -0.26 9 1 -0.07 0.33 0.19 -0.09 0.46 0.22 0.08 -0.42 -0.24 10 7 -0.00 -0.00 -0.09 -0.00 0.00 -0.03 -0.00 -0.01 0.00 11 1 -0.19 0.44 0.14 -0.06 0.14 0.04 0.02 -0.03 -0.00 12 1 0.19 -0.44 0.14 0.06 -0.14 0.04 0.02 -0.03 0.00 13 1 0.07 -0.33 0.19 0.09 -0.46 0.22 0.08 -0.42 0.24 14 1 -0.03 0.05 0.00 -0.08 0.39 0.18 -0.09 0.42 0.26 15 9 0.00 -0.00 -0.03 -0.00 0.00 0.01 -0.00 -0.00 0.00 16 9 -0.03 -0.05 -0.10 0.01 0.01 0.03 -0.00 -0.01 -0.00 17 9 0.03 0.05 -0.10 -0.01 -0.01 0.03 -0.00 -0.01 0.00 31 32 33 A' A' A" Frequencies -- 1308.5474 1324.2998 1341.4061 Red. masses -- 5.1898 3.5078 2.7788 Frc consts -- 5.2358 3.6246 2.9459 IR Inten -- 287.4393 219.8840 15.1324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.20 -0.00 -0.05 0.33 -0.00 0.00 -0.00 -0.07 2 6 0.04 -0.16 0.00 0.06 -0.24 0.00 -0.00 0.00 0.29 3 6 0.02 -0.12 0.08 0.01 -0.03 -0.06 0.01 -0.06 -0.07 4 6 -0.03 0.13 -0.01 -0.00 0.01 0.07 -0.02 0.12 -0.10 5 6 -0.07 0.41 0.00 0.02 -0.12 -0.00 0.00 -0.00 0.10 6 6 -0.03 0.13 0.01 -0.00 0.01 -0.07 0.02 -0.12 -0.10 7 6 0.02 -0.12 -0.08 0.01 -0.03 0.06 -0.01 0.06 -0.07 8 1 0.08 -0.35 0.03 -0.07 0.35 -0.15 -0.08 0.37 -0.25 9 1 0.03 -0.12 -0.16 -0.08 0.43 0.17 -0.08 0.40 0.20 10 7 0.03 -0.21 0.00 -0.01 0.06 -0.00 -0.00 0.00 -0.01 11 1 0.13 -0.36 -0.05 -0.02 0.13 0.03 -0.05 0.09 0.03 12 1 0.13 -0.36 0.05 -0.02 0.13 -0.03 0.05 -0.09 0.03 13 1 0.03 -0.12 0.16 -0.08 0.43 -0.17 0.08 -0.40 0.20 14 1 0.08 -0.35 -0.03 -0.07 0.35 0.15 0.08 -0.37 -0.25 15 9 0.01 -0.01 0.00 0.03 -0.02 -0.00 -0.00 0.00 0.01 16 9 -0.01 -0.02 -0.01 -0.01 -0.04 -0.03 0.00 -0.01 0.01 17 9 -0.01 -0.02 0.01 -0.01 -0.04 0.03 -0.00 0.01 0.01 34 35 36 A" A" A' Frequencies -- 1362.8950 1472.5550 1558.0842 Red. masses -- 1.8143 2.9382 2.6386 Frc consts -- 1.9855 3.7539 3.7741 IR Inten -- 0.7008 7.3680 30.0574 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.00 0.00 0.04 0.01 -0.06 0.00 2 6 0.00 -0.00 0.02 0.00 -0.00 -0.16 -0.04 0.17 -0.00 3 6 0.02 -0.11 -0.06 0.03 -0.15 0.05 0.02 -0.09 -0.10 4 6 -0.01 0.04 -0.02 -0.04 0.18 0.00 0.02 -0.10 0.10 5 6 0.00 -0.00 0.17 -0.00 0.00 -0.15 -0.03 0.19 0.00 6 6 0.01 -0.04 -0.02 0.04 -0.18 0.00 0.02 -0.10 -0.10 7 6 -0.02 0.11 -0.06 -0.03 0.15 0.05 0.02 -0.09 0.10 8 1 0.10 -0.45 0.27 0.04 -0.17 0.26 -0.08 0.40 -0.18 9 1 0.05 -0.28 -0.16 -0.07 0.37 0.34 -0.08 0.41 0.18 10 7 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 -0.04 -0.00 11 1 -0.11 0.24 0.07 0.09 -0.22 -0.05 0.03 -0.12 -0.04 12 1 0.11 -0.24 0.07 -0.09 0.22 -0.05 0.03 -0.12 0.04 13 1 -0.05 0.28 -0.16 0.07 -0.37 0.34 -0.08 0.41 -0.18 14 1 -0.10 0.45 0.27 -0.04 0.17 0.26 -0.08 0.40 0.18 15 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 9 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 17 9 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 37 38 39 A" A' A' Frequencies -- 1618.7608 1651.5105 1665.2840 Red. masses -- 6.1430 2.0608 1.7601 Frc consts -- 9.4841 3.3117 2.8759 IR Inten -- 8.9410 19.6149 212.0830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.00 0.00 -0.33 -0.02 0.09 0.00 0.01 -0.06 -0.00 3 6 -0.02 0.11 0.21 0.03 -0.13 -0.04 -0.02 0.09 0.03 4 6 -0.01 0.07 -0.21 -0.02 0.13 -0.03 0.02 -0.10 0.02 5 6 0.00 -0.00 0.38 -0.00 -0.07 -0.00 -0.03 0.10 0.00 6 6 0.01 -0.07 -0.21 -0.02 0.13 0.03 0.02 -0.10 -0.02 7 6 0.02 -0.11 0.21 0.03 -0.13 0.04 -0.02 0.09 -0.03 8 1 -0.07 0.33 -0.04 -0.03 0.15 -0.13 0.02 -0.11 0.09 9 1 -0.05 0.27 -0.03 0.02 -0.12 -0.11 -0.02 0.08 0.09 10 7 0.00 0.00 -0.06 0.00 -0.07 0.00 0.00 -0.10 -0.00 11 1 -0.11 0.25 0.07 0.05 0.51 0.35 0.09 0.52 0.39 12 1 0.11 -0.25 0.07 0.05 0.51 -0.35 0.09 0.52 -0.39 13 1 0.05 -0.27 -0.03 0.02 -0.12 0.11 -0.02 0.08 -0.09 14 1 0.07 -0.33 -0.04 -0.03 0.15 0.13 0.02 -0.11 -0.09 15 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 9 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 17 9 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 40 41 42 A" A' A" Frequencies -- 3162.8157 3163.1800 3193.7856 Red. masses -- 1.0890 1.0889 1.0921 Frc consts -- 6.4187 6.4195 6.5635 IR Inten -- 8.0199 13.6031 4.8353 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 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.01 0.03 -0.05 4 6 0.01 -0.03 -0.05 -0.01 0.03 0.05 0.00 -0.01 -0.01 5 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 -0.01 0.03 -0.05 -0.01 0.03 -0.05 -0.00 0.01 -0.01 7 6 -0.00 0.00 0.01 -0.00 0.01 0.01 0.01 -0.03 -0.05 8 1 0.01 -0.07 -0.14 0.02 -0.09 -0.16 -0.06 0.33 0.60 9 1 0.07 -0.33 0.60 0.07 -0.33 0.59 0.02 -0.08 0.13 10 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 -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 -0.07 0.33 0.60 0.07 -0.33 -0.59 -0.02 0.08 0.13 14 1 -0.01 0.07 -0.14 0.02 -0.09 0.16 0.06 -0.33 0.60 15 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 43 44 45 A' A' A" Frequencies -- 3194.5257 3567.8541 3665.8047 Red. masses -- 1.0932 1.0471 1.0997 Frc consts -- 6.5730 7.8533 8.7066 IR Inten -- 0.0163 32.3703 21.8508 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 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 0.01 -0.03 0.05 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 0.01 0.01 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 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 6 0.01 -0.03 -0.05 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 1 -0.06 0.33 0.59 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 1 0.02 -0.09 0.16 0.00 0.00 0.00 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.02 0.05 -0.00 -0.00 -0.00 -0.08 11 1 -0.00 -0.00 0.00 -0.14 -0.35 0.60 -0.15 -0.36 0.59 12 1 -0.00 -0.00 -0.00 -0.14 -0.35 -0.60 0.15 0.36 0.59 13 1 0.02 -0.09 -0.16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.06 0.33 -0.59 0.00 -0.00 0.00 -0.00 0.00 0.00 15 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 9 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 1 and mass 1.00783 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 9 and mass 18.99840 Atom 16 has atomic number 9 and mass 18.99840 Atom 17 has atomic number 9 and mass 18.99840 Molecular mass: 161.04523 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 639.632823 2878.331241 3198.697263 X -0.210341 -0.000000 0.977628 Y 0.977628 0.000000 0.210341 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13541 0.03009 0.02708 Rotational constants (GHZ): 2.82153 0.62701 0.56421 Zero-point vibrational energy 317927.4 (Joules/Mol) 75.98648 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 13.77 133.08 254.65 322.62 447.83 (Kelvin) 465.83 516.47 578.12 600.25 613.71 719.33 773.62 819.29 844.52 877.26 942.92 1072.33 1078.39 1183.25 1208.51 1219.22 1383.85 1393.73 1477.62 1543.12 1546.75 1570.56 1622.01 1675.04 1736.92 1882.71 1905.37 1929.98 1960.90 2118.68 2241.74 2329.04 2376.16 2395.97 4550.59 4551.11 4595.15 4596.21 5133.35 5274.28 Zero-point correction= 0.121092 (Hartree/Particle) Thermal correction to Energy= 0.130514 Thermal correction to Enthalpy= 0.131458 Thermal correction to Gibbs Free Energy= 0.084601 Sum of electronic and zero-point Energies= -624.734227 Sum of electronic and thermal Energies= -624.724805 Sum of electronic and thermal Enthalpies= -624.723861 Sum of electronic and thermal Free Energies= -624.770718 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.899 36.059 98.619 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.138 Rotational 0.889 2.981 30.155 Vibrational 80.121 30.097 27.325 Vibration 1 0.593 1.987 8.099 Vibration 2 0.602 1.955 3.607 Vibration 3 0.628 1.871 2.360 Vibration 4 0.649 1.804 1.925 Vibration 5 0.700 1.652 1.356 Vibration 6 0.708 1.628 1.291 Vibration 7 0.734 1.557 1.127 Vibration 8 0.767 1.466 0.956 Vibration 9 0.780 1.433 0.902 Vibration 10 0.788 1.412 0.870 Vibration 11 0.855 1.250 0.658 Vibration 12 0.893 1.167 0.570 Vibration 13 0.925 1.097 0.505 Vibration 14 0.944 1.060 0.473 Vibration 15 0.969 1.011 0.433 Q Log10(Q) Ln(Q) Total Bot 0.121991D-38 -38.913673 -89.602044 Total V=0 0.609261D+17 16.784803 38.648437 Vib (Bot) 0.174817D-52 -52.757417 -121.478442 Vib (Bot) 1 0.216575D+02 1.335608 3.075350 Vib (Bot) 2 0.222184D+01 0.346713 0.798336 Vib (Bot) 3 0.113600D+01 0.055376 0.127509 Vib (Bot) 4 0.880560D+00 -0.055241 -0.127197 Vib (Bot) 5 0.607073D+00 -0.216759 -0.499106 Vib (Bot) 6 0.579290D+00 -0.237104 -0.545952 Vib (Bot) 7 0.510963D+00 -0.291611 -0.671459 Vib (Bot) 8 0.442990D+00 -0.353606 -0.814207 Vib (Bot) 9 0.421784D+00 -0.374910 -0.863261 Vib (Bot) 10 0.409582D+00 -0.387659 -0.892617 Vib (Bot) 11 0.328746D+00 -0.483140 -1.112470 Vib (Bot) 12 0.295300D+00 -0.529736 -1.219762 Vib (Bot) 13 0.270427D+00 -0.567951 -1.307755 Vib (Bot) 14 0.257791D+00 -0.588733 -1.355607 Vib (Bot) 15 0.242443D+00 -0.615391 -1.416989 Vib (V=0) 0.873091D+03 2.941059 6.772040 Vib (V=0) 1 0.221632D+02 1.345633 3.098435 Vib (V=0) 2 0.277741D+01 0.443639 1.021517 Vib (V=0) 3 0.174116D+01 0.240839 0.554553 Vib (V=0) 4 0.151261D+01 0.179728 0.413839 Vib (V=0) 5 0.128647D+01 0.109400 0.251903 Vib (V=0) 6 0.126523D+01 0.102169 0.235254 Vib (V=0) 7 0.121490D+01 0.084541 0.194662 Vib (V=0) 8 0.116801D+01 0.067447 0.155303 Vib (V=0) 9 0.115414D+01 0.062259 0.143357 Vib (V=0) 10 0.114634D+01 0.059314 0.136576 Vib (V=0) 11 0.109839D+01 0.040758 0.093848 Vib (V=0) 12 0.108069D+01 0.033702 0.077601 Vib (V=0) 13 0.106845D+01 0.028752 0.066205 Vib (V=0) 14 0.106254D+01 0.026347 0.060666 Vib (V=0) 15 0.105568D+01 0.023532 0.054184 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.803296D+08 7.904876 18.201649 Rotational 0.868696D+06 5.938868 13.674749 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000766 0.000034431 -0.000003447 2 6 0.000000469 0.000021083 -0.000002528 3 6 -0.000001125 -0.000045801 -0.000002088 4 6 0.000000592 0.000002040 -0.000000283 5 6 0.000000777 0.000034907 -0.000000767 6 6 -0.000000501 0.000002064 -0.000000283 7 6 -0.000000914 -0.000045806 -0.000002088 8 1 -0.000000853 0.000006098 0.000000045 9 1 -0.000000072 -0.000001224 0.000001028 10 7 0.000000485 0.000021799 0.000018297 11 1 0.000001361 -0.000011433 -0.000008954 12 1 -0.000001868 -0.000011361 -0.000008954 13 1 0.000000017 -0.000001226 0.000001028 14 1 0.000001123 0.000006054 0.000000045 15 9 -0.000000036 -0.000001633 -0.000000047 16 9 -0.000002145 -0.000004951 0.000004499 17 9 0.000001923 -0.000005042 0.000004499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045806 RMS 0.000012912 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018378 RMS 0.000006125 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 --- 0.00005 0.00555 0.01307 0.01361 0.01518 Eigenvalues --- 0.01701 0.01922 0.02140 0.02285 0.02719 Eigenvalues --- 0.02821 0.02913 0.11381 0.11608 0.11964 Eigenvalues --- 0.11978 0.12671 0.12804 0.13016 0.14396 Eigenvalues --- 0.17956 0.19294 0.19422 0.19919 0.21431 Eigenvalues --- 0.23110 0.24639 0.25725 0.30704 0.32158 Eigenvalues --- 0.33891 0.35191 0.35240 0.35813 0.35982 Eigenvalues --- 0.36559 0.40901 0.41252 0.44366 0.45605 Eigenvalues --- 0.46631 0.46864 0.47050 0.50128 0.51182 Angle between quadratic step and forces= 32.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043916 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.74D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82574 -0.00001 0.00000 -0.00002 -0.00002 2.82572 R2 2.57021 -0.00000 0.00000 -0.00003 -0.00003 2.57018 R3 2.55540 0.00000 0.00000 0.00002 0.00002 2.55542 R4 2.55540 0.00000 0.00000 0.00002 0.00002 2.55542 R5 2.63331 -0.00000 0.00000 0.00000 0.00000 2.63331 R6 2.63331 -0.00000 0.00000 0.00000 0.00000 2.63331 R7 2.61578 0.00000 0.00000 -0.00000 -0.00000 2.61578 R8 2.04541 0.00000 0.00000 0.00000 0.00000 2.04542 R9 2.64889 0.00000 0.00000 0.00001 0.00001 2.64890 R10 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R11 2.64889 0.00000 0.00000 0.00001 0.00001 2.64890 R12 2.62441 0.00000 0.00000 -0.00005 -0.00005 2.62436 R13 2.61578 0.00000 0.00000 -0.00000 -0.00000 2.61578 R14 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R15 2.04541 0.00000 0.00000 0.00000 0.00000 2.04542 R16 1.90642 -0.00001 0.00000 -0.00004 -0.00004 1.90638 R17 1.90642 -0.00001 0.00000 -0.00004 -0.00004 1.90638 A1 1.96235 0.00001 0.00000 0.00001 0.00001 1.96235 A2 1.96141 -0.00001 0.00000 -0.00002 -0.00002 1.96139 A3 1.96141 -0.00001 0.00000 -0.00002 -0.00002 1.96139 A4 1.85085 0.00000 0.00000 0.00002 0.00002 1.85087 A5 1.85085 0.00000 0.00000 0.00002 0.00002 1.85087 A6 1.86894 0.00000 0.00000 -0.00001 -0.00001 1.86894 A7 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A8 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A9 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 A10 2.10327 -0.00000 0.00000 -0.00000 -0.00000 2.10327 A11 2.09215 0.00000 0.00000 0.00001 0.00001 2.09215 A12 2.08775 0.00000 0.00000 -0.00000 -0.00000 2.08775 A13 2.10538 -0.00000 0.00000 0.00000 0.00000 2.10538 A14 2.09005 0.00000 0.00000 0.00001 0.00001 2.09006 A15 2.08774 -0.00000 0.00000 -0.00001 -0.00001 2.08773 A16 2.06843 0.00000 0.00000 -0.00000 -0.00000 2.06843 A17 2.10679 -0.00000 0.00000 -0.00000 -0.00000 2.10679 A18 2.10679 -0.00000 0.00000 -0.00000 -0.00000 2.10679 A19 2.10538 -0.00000 0.00000 0.00000 0.00000 2.10538 A20 2.08774 -0.00000 0.00000 -0.00001 -0.00001 2.08773 A21 2.09005 0.00000 0.00000 0.00001 0.00001 2.09006 A22 2.10327 -0.00000 0.00000 -0.00000 -0.00000 2.10327 A23 2.09215 0.00000 0.00000 0.00001 0.00001 2.09215 A24 2.08775 0.00000 0.00000 -0.00000 -0.00000 2.08775 A25 2.02840 -0.00000 0.00000 0.00013 0.00013 2.02853 A26 2.02840 -0.00000 0.00000 0.00013 0.00013 2.02853 A27 1.96733 0.00001 0.00000 0.00028 0.00028 1.96761 D1 -1.54807 -0.00000 0.00000 0.00005 0.00005 -1.54802 D2 1.54807 0.00000 0.00000 -0.00005 -0.00005 1.54802 D3 2.64832 -0.00000 0.00000 0.00003 0.00003 2.64835 D4 -0.53872 -0.00000 0.00000 -0.00006 -0.00006 -0.53878 D5 0.53872 0.00000 0.00000 0.00006 0.00006 0.53878 D6 -2.64832 0.00000 0.00000 -0.00003 -0.00003 -2.64835 D7 3.10067 -0.00002 0.00000 -0.00076 -0.00076 3.09990 D8 -0.04753 -0.00000 0.00000 -0.00029 -0.00029 -0.04782 D9 0.00400 -0.00002 0.00000 -0.00067 -0.00067 0.00333 D10 3.13899 -0.00000 0.00000 -0.00020 -0.00020 3.13879 D11 -3.10067 0.00002 0.00000 0.00076 0.00076 -3.09990 D12 0.04753 0.00000 0.00000 0.00029 0.00029 0.04782 D13 -0.00400 0.00002 0.00000 0.00067 0.00067 -0.00333 D14 -3.13899 0.00000 0.00000 0.00020 0.00020 -3.13879 D15 -0.00362 0.00000 0.00000 0.00011 0.00011 -0.00351 D16 3.13100 0.00001 0.00000 0.00018 0.00018 3.13118 D17 -3.13863 -0.00001 0.00000 -0.00035 -0.00035 -3.13898 D18 -0.00401 -0.00001 0.00000 -0.00028 -0.00028 -0.00429 D19 0.00312 0.00001 0.00000 0.00044 0.00044 0.00356 D20 3.09322 0.00000 0.00000 0.00020 0.00020 3.09342 D21 -3.13151 0.00001 0.00000 0.00037 0.00037 -3.13114 D22 -0.04141 -0.00000 0.00000 0.00013 0.00013 -0.04128 D23 -0.00312 -0.00001 0.00000 -0.00044 -0.00044 -0.00356 D24 3.13151 -0.00001 0.00000 -0.00037 -0.00037 3.13114 D25 -3.09322 -0.00000 0.00000 -0.00020 -0.00020 -3.09342 D26 0.04141 0.00000 0.00000 -0.00013 -0.00013 0.04128 D27 2.78616 0.00001 0.00000 0.00051 0.00051 2.78668 D28 0.40807 -0.00000 0.00000 -0.00027 -0.00027 0.40779 D29 -0.40807 0.00000 0.00000 0.00027 0.00027 -0.40779 D30 -2.78616 -0.00001 0.00000 -0.00051 -0.00051 -2.78668 D31 0.00362 -0.00000 0.00000 -0.00011 -0.00011 0.00351 D32 3.13863 0.00001 0.00000 0.00035 0.00035 3.13898 D33 -3.13100 -0.00001 0.00000 -0.00018 -0.00018 -3.13118 D34 0.00401 0.00001 0.00000 0.00028 0.00028 0.00429 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001335 0.001800 YES RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-4.788385D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4953 -DE/DX = 0.0 ! ! R2 R(1,15) 1.3601 -DE/DX = 0.0 ! ! R3 R(1,16) 1.3523 -DE/DX = 0.0 ! ! R4 R(1,17) 1.3523 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3935 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3935 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3842 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0824 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4017 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0843 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4017 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3888 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3842 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0843 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0824 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0088 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0088 -DE/DX = 0.0 ! ! A1 A(2,1,15) 112.4342 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.3803 -DE/DX = 0.0 ! ! A3 A(2,1,17) 112.3803 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.0458 -DE/DX = 0.0 ! ! A5 A(15,1,17) 106.0458 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.0826 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.3691 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.3691 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.2113 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5086 -DE/DX = 0.0 ! ! A11 A(2,3,14) 119.8711 -DE/DX = 0.0 ! ! A12 A(4,3,14) 119.6192 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6293 -DE/DX = 0.0 ! ! A14 A(3,4,13) 119.751 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.6185 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.5124 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.7104 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.7104 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.6293 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.6185 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.751 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.5086 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.8711 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6192 -DE/DX = 0.0 ! ! A25 A(5,10,11) 116.219 -DE/DX = 0.0 ! ! A26 A(5,10,12) 116.219 -DE/DX = 0.0 ! ! A27 A(11,10,12) 112.7197 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -88.6978 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 88.6978 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 151.7377 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -30.8666 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 30.8666 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -151.7377 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.655 -DE/DX = 0.0 ! ! D8 D(1,2,3,14) -2.7233 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.2294 -DE/DX = 0.0 ! ! D10 D(7,2,3,14) 179.851 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -177.655 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 2.7233 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.2294 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.851 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.2076 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 179.393 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -179.8302 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) -0.2296 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.179 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 177.2283 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -179.4221 -DE/DX = 0.0 ! ! D22 D(13,4,5,10) -2.3728 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.179 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.4221 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -177.2283 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 2.3728 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 159.6354 -DE/DX = 0.0 ! ! D28 D(4,5,10,12) 23.3804 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) -23.3804 -DE/DX = 0.0 ! ! D30 D(6,5,10,12) -159.6354 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.2076 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 179.8302 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) -179.393 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.2296 -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 0.190747D+01 0.484830D+01 0.161722D+02 x 0.814378D-02 0.206994D-01 0.690458D-01 y 0.365842D+00 0.929877D+00 0.310173D+01 z 0.187204D+01 0.475825D+01 0.158718D+02 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 0.939700D+02 0.139249D+02 0.154936D+02 aniso 0.596944D+02 0.884580D+01 0.984227D+01 xx 0.943540D+02 0.139818D+02 0.155569D+02 yx -0.779043D+00 -0.115442D+00 -0.128447D+00 yy 0.593745D+02 0.879839D+01 0.978953D+01 zx 0.415865D-01 0.616248D-02 0.685668D-02 zy 0.186818D+01 0.276836D+00 0.308022D+00 zz 0.128181D+03 0.189945D+02 0.211343D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000913 -0.00041014 -0.00011429 6 -0.01204777 -0.54122039 2.77336063 6 2.25424253 -0.79590470 4.08994160 6 2.25034451 -1.20571347 6.67341579 6 -0.03035289 -1.36353849 8.01137401 6 -2.30176812 -1.10438169 6.67341579 6 -2.28742631 -0.69480539 4.08994160 1 -4.05972529 -0.50439760 3.08673550 1 -4.08603282 -1.23849077 7.67171781 7 -0.04189307 -1.88195619 10.58404931 1 -1.61846184 -1.38857872 11.53559975 1 1.55506868 -1.45922273 11.53559975 1 4.02687411 -1.41908722 7.67171781 1 4.03325884 -0.68455055 3.08673550 9 0.05606257 2.51849031 -0.50803122 9 -2.07609118 -0.91247753 -1.17828088 9 2.03343060 -1.00395707 -1.17828088 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.190747D+01 0.484830D+01 0.161722D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.190747D+01 0.484830D+01 0.161722D+02 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 0.939700D+02 0.139249D+02 0.154936D+02 aniso 0.596944D+02 0.884580D+01 0.984227D+01 xx 0.943549D+02 0.139820D+02 0.155570D+02 yx -0.738342D+00 -0.109411D+00 -0.121736D+00 yy 0.612029D+02 0.906933D+01 0.100910D+02 zx -0.249856D+00 -0.370248D-01 -0.411957D-01 zy -0.112242D+02 -0.166326D+01 -0.185063D+01 zz 0.126352D+03 0.187234D+02 0.208326D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\Freq\RB3LYP\6-311+G(2d,p)\C7H6F3N1\BESSELMAN\25- Sep-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C7H6NF3 para-trifluoromethylaniline Cs\\0,1\C,-0.0000 049998,-0.0002246065,-0.0000177071\C,0.0000088017,0.0003953656,1.49529 72415\C,1.2022971684,0.0012526713,2.1997897382\C,1.2061608528,0.050623 0985,3.5831140057\C,0.0023361984,0.1049485957,4.2991510855\C,-1.202713 4129,0.1042455706,3.5831140069\C,-1.201050478,0.0547521187,2.199789739 4\H,-2.1412102426,0.0522099926,1.6634554797\H,-2.1446121733,0.13630665 6,4.1192226705\N,0.0021552156,0.0968183052,5.6879073013\H,-0.830079455 1,0.4499760688,6.1355807622\H,0.8492805789,0.4125928654,6.1355807614\H ,2.1485532851,0.0407391337,4.1192226685\H,2.1414125277,-0.0431228453,1 .6634554776\F,0.0279682097,1.2564116978,-0.5195813564\F,-1.1010725467, -0.5930314611,-0.5146373327\F,1.0735927267,-0.6414403505,-0.5146373338 \\Version=ES64L-G16RevC.01\State=1-A'\HF=-624.8553189\RMSD=2.998e-09\R MSF=1.291e-05\ZeroPoint=0.1210922\Thermal=0.1305137\ETot=-624.7248052\ HTot=-624.7238611\GTot=-624.770718\Dipole=0.0081438,0.3658416,1.872038 7\DipoleDeriv=1.4647311,0.0036434,-0.0021701,0.0036434,1.6283237,-0.09 74882,0.0002639,0.0118557,2.4151219,-0.2710047,0.0022326,-0.0029434,0. 0022326,-0.1707579,-0.1322271,-0.0004863,-0.0218448,-0.6081571,0.11507 14,0.0042755,0.1096502,-0.0081104,-0.0707725,0.021813,0.0782177,0.0149 839,0.2995156,0.0250607,-0.0090291,0.4089402,-0.0100594,-0.1634971,-0. 0256447,0.0098741,-0.0053361,-0.4462151,0.0486428,0.000269,-0.0003612, 0.000269,0.0607206,-0.0162265,0.0001492,0.0067031,1.7050004,0.0255358, 0.000609,-0.4096762,0.0016393,-0.1639723,-0.007422,-0.0101018,-0.00489 15,-0.4462151,0.1148739,-0.0125447,-0.108571,-0.0001588,-0.0705749,0.0 266707,-0.0774734,0.0184496,0.2995156,-0.003713,0.0027619,-0.0565366,- 0.0002466,0.1270736,-0.0008523,-0.0517707,-0.0002062,0.0660832,-0.0409 068,0.0065338,0.0752715,0.0045659,0.1378074,-0.0090753,0.0790097,-0.00 83641,-0.0075457,-0.1289519,-0.0065566,0.0094878,-0.0065566,-0.423349, 0.4262193,0.0013162,0.0591287,-1.5887262,0.1236783,0.0443969,-0.060626 7,0.0585318,0.2419749,-0.1793558,-0.0477159,-0.0262565,0.2088594,0.119 3369,-0.0389343,0.0525855,-0.0530691,0.2463163,-0.1818759,0.0465003,-0 .0283538,0.2088594,-0.0410464,0.0014328,-0.0756008,0.0034008,0.137947, -0.0057168,-0.0793036,-0.0048399,-0.0075457,-0.0035659,0.0030571,0.056 4427,0.0060657,0.1269265,-0.0033673,0.0517102,-0.0025097,0.0660832,-0. 263233,-0.0124055,0.0093486,-0.0124055,-0.8202467,0.4199646,0.0064195, 0.2883841,-0.8168326,-0.6524447,-0.2341741,-0.3024414,-0.2131122,-0.40 17696,-0.1110338,-0.2488038,-0.1429864,-0.6739006,-0.6320644,0.2444321 ,0.2972009,0.2233702,-0.4221499,-0.124382,0.2421946,-0.1539162,-0.6739 006\Polar=94.3539965,-0.7790433,59.3744929,0.0415865,1.868183,128.1813 863\Quadrupole=2.6149664,-5.5270555,2.9120892,-0.1813344,0.0798889,3.5 888365\PG=CS [SG(C3F1N1),X(C4H6F2)]\NImag=0\\0.48314031,-0.00119833,0. 42933448,0.00030513,0.01370722,0.57382363,-0.09599857,0.00069142,0.000 06671,0.68581149,0.00069142,-0.06495329,0.00299683,-0.01161908,0.16410 817,-0.00011478,-0.00515610,-0.19528991,0.00012913,0.00580073,0.647255 71,0.00983802,-0.00123847,-0.01524427,-0.26870205,0.00140121,-0.109191 90,0.71014244,0.00205903,-0.00134761,-0.00038354,0.00457620,-0.0635943 8,-0.00086952,-0.01563805,0.13988917,-0.02567014,-0.00019107,-0.024797 29,-0.04914795,-0.00055849,-0.16717008,-0.03745031,0.01985877,0.693094 30,-0.00569016,0.00099818,-0.00482204,0.02870458,0.00002177,-0.0263993 7,-0.12783265,-0.00017734,-0.03159091,0.69075363,0.00002818,0.00532311 ,0.00023917,-0.00405951,0.00881525,-0.00094725,0.00295515,-0.05825317, -0.00797644,-0.01344184,0.12292173,-0.00526096,-0.00109119,0.00898596, -0.07320359,-0.00104798,-0.03401915,0.03005023,-0.00982243,-0.34710247 ,0.03942201,0.01753804,0.70695112,-0.00434781,0.00008821,0.00001332,-0 .07233140,0.00147129,-0.00000557,0.03944575,0.00323853,0.07858445,-0.2 6372241,0.00602336,0.03206349,0.67886644,0.00008821,-0.00038728,0.0005 9840,0.00147129,-0.00626974,-0.00024996,-0.00058445,0.00231057,-0.0026 7611,0.00980609,-0.06846593,-0.00391879,-0.01144591,0.16493812,0.00000 908,0.00040790,-0.01173939,0.00004584,0.00205915,0.01161192,0.03173443 ,-0.00275470,-0.03131133,0.09607317,-0.00640403,-0.15967776,0.00056765 ,0.02550025,0.69245558,-0.00571398,-0.00050656,0.00482791,0.02884469,- 0.00091394,0.02633107,-0.01632693,-0.00089091,-0.02148913,-0.04776597, 0.00200381,0.01626079,-0.26403947,-0.00109469,-0.09626298,0.69082435,0 .00046345,0.00534693,0.00002435,0.00316734,0.00867513,-0.00212105,-0.0 0100236,-0.00483327,-0.00152008,0.00048672,0.00814711,0.00154867,0.002 68804,-0.06814887,-0.00212255,-0.01185416,0.12285101,0.00520720,-0.001 32422,0.00898596,0.07308444,-0.00430441,-0.03401915,-0.03008240,-0.001 41426,-0.04514559,-0.01617577,0.00227072,0.05651922,-0.03220611,-0.002 48813,-0.15967776,-0.03860254,0.01927490,0.70695112,0.00977939,0.00074 284,0.01521210,-0.26856163,0.00772862,0.10904504,-0.06301731,0.0006989 3,-0.02383738,-0.01622001,0.00150956,0.02998967,0.03925423,-0.00106112 ,-0.03182558,-0.12781836,0.00014348,-0.03045755,0.71040363,-0.00255465 ,-0.00128899,-0.00106151,0.00455363,-0.06373480,-0.00572756,0.00258186 ,0.01063731,0.00325554,0.00139811,-0.00494019,-0.00275149,-0.00488411, 0.00250209,-0.00133983,0.00327597,-0.05826746,-0.00847550,-0.00977428, 0.13962798,0.02563620,-0.00133317,-0.02479729,0.04907441,-0.00274496,- 0.16717008,0.02395863,0.00219159,0.05889571,0.02140020,-0.00247481,-0. 04514559,-0.07862569,0.00082345,-0.03131133,0.03120467,-0.00937430,-0. 34710247,0.03829690,0.01817261,0.69309430,-0.00273292,-0.00055241,-0.0 0249760,-0.01858824,-0.00012661,-0.01473681,-0.00318526,0.00027900,0.0 0405400,0.00045477,0.00000663,0.00066736,0.00158911,0.00006291,0.00122 268,0.00441231,-0.00003333,0.00159600,-0.27129194,0.00016561,-0.118223 17,0.28613482,0.00031313,-0.00218261,0.00029296,0.00100249,0.00437262, 0.00041538,0.00043125,0.00569233,-0.00038300,-0.00010338,-0.00086915,0 .00001541,0.00020313,0.00784110,-0.00044476,-0.00086922,0.00380942,-0. 00060499,-0.00072432,-0.03800943,-0.00098218,0.00019617,0.02578961,0.0 0158149,0.00046073,0.00070413,0.01310566,-0.00016442,0.01257750,0.0033 6586,-0.00034520,-0.00141187,0.00056945,-0.00002230,-0.00070295,0.0012 8533,-0.00039372,-0.00514941,-0.02808102,0.00011481,-0.01091314,-0.119 12652,-0.00080320,-0.12736385,0.12860191,0.00146500,0.13282279,0.00012 414,0.00006674,-0.00045930,0.00210281,0.00004277,-0.00065533,-0.000003 50,-0.00008441,-0.00111862,-0.00300833,0.00007355,-0.00401766,-0.01967 052,0.00091486,0.01728850,-0.26652369,0.00738907,0.11526527,0.00360725 ,-0.00006144,-0.00117292,0.00083955,-0.00005976,0.00026104,0.28186651, 0.00034155,0.00087887,0.00010359,0.00016794,0.00698543,-0.00064549,-0. 00005099,-0.00079159,-0.00005597,0.00007526,0.00523205,-0.00008278,0.0 0027592,0.00389375,0.00002324,0.00692297,-0.03260101,-0.00462758,0.000 97445,0.00185874,-0.00057661,-0.00005940,-0.00430968,0.00023049,-0.007 96339,0.02286488,0.00147362,-0.00011805,0.00093887,-0.00145987,-0.0001 9748,-0.00535410,-0.00075885,0.00000568,-0.00080359,-0.00313133,-0.000 10216,-0.00108489,-0.01401815,0.00042434,0.00983773,0.11529960,-0.0050 6947,-0.12413381,0.02936589,-0.00094222,-0.01198403,-0.00022872,0.0001 5951,0.00114710,-0.12584035,0.00573439,0.13010855,0.00009924,-0.000013 61,-0.00007740,0.00696455,-0.00016764,0.00007554,-0.00930010,-0.000889 61,-0.00565840,0.00221606,0.00033197,0.04650029,-0.12454847,0.00187462 ,-0.00080208,0.00237096,-0.00008298,-0.04647286,-0.00928432,0.00151453 ,0.00554434,0.00005957,-0.00006207,-0.00146037,0.00187854,-0.00085273, -0.00055602,0.79120319,-0.00001361,-0.00051184,-0.00347680,-0.00016764 ,-0.00056248,0.00339353,0.00116009,0.00474536,-0.00243716,-0.00356057, 0.00796094,-0.00041876,0.00187462,-0.04037686,-0.03603165,0.00380956,0 .00780604,0.00165086,-0.00053517,0.00472957,-0.00268653,0.00005082,-0. 00000956,-0.00022139,0.00026578,-0.00267381,0.00042691,-0.01466415,0.1 3277409,-0.00001092,-0.00049036,0.01256555,-0.00004470,-0.00200798,-0. 01192392,0.00066084,-0.00018393,0.00811417,0.01537172,-0.00080502,-0.0 4118544,0.00019820,0.00890385,-0.29491632,-0.01539231,-0.00012020,-0.0 4118544,-0.00066837,-0.00015434,0.00811418,-0.00012699,0.00012847,-0.0 0028076,0.00088874,0.00040706,0.00199071,0.00376220,0.16900883,0.62733 124,0.00004751,0.00014722,0.00103314,0.00020726,-0.00023075,-0.0010111 2,-0.00000369,-0.00001358,0.00044692,0.00161426,0.00055098,-0.00141028 ,0.00295087,-0.00064044,0.00280198,0.00152459,-0.00069779,-0.00354473, -0.00057678,-0.00076824,0.00103777,-0.00001896,0.00004861,-0.00005843, -0.00044744,0.00066454,0.00035240,-0.32681613,0.10913798,0.13138209,0. 34059862,-0.00001975,-0.00000786,0.00122508,-0.00067374,-0.00014094,-0 .00111872,0.00006014,0.00175966,0.00161054,0.00121325,0.00220459,-0.00 069396,-0.00450583,-0.00452892,0.01102416,-0.00072615,-0.00048035,-0.0 0074110,0.00012739,-0.00054744,0.00012745,-0.00000922,0.00003731,-0.00 000066,-0.00042387,0.00028012,-0.00032812,0.13960463,-0.06066223,-0.09 147753,-0.12201725,0.06187638,-0.00000036,-0.00005791,-0.00046277,-0.0 0040784,-0.00002869,0.00054798,0.00188060,0.00030616,-0.00010294,-0.00 316519,-0.00065037,-0.00536548,0.03451910,-0.01349045,-0.01675300,0.00 175601,0.00099913,0.00239858,0.00006877,0.00060339,-0.00057763,0.00000 776,-0.00003707,0.00005599,-0.00142433,-0.00049833,-0.00005981,0.12687 585,-0.06886453,-0.13038832,-0.14526912,0.07361123,0.14101823,0.000041 73,-0.00014943,-0.00097761,0.00024678,0.00021348,0.00096034,-0.0005482 4,0.00076828,-0.00103107,0.00158392,0.00060584,0.00350824,0.00316483,0 .00029774,-0.00230865,0.00153700,-0.00052125,0.00137800,-0.00000227,0. 00009206,-0.00037481,0.00004057,0.00000080,-0.00000479,0.00030469,-0.0 0013494,0.00015407,-0.33734687,-0.09681366,-0.13532258,-0.01934559,-0. 01267746,-0.01476232,0.35089518,0.00001754,-0.00000208,0.00126984,0.00 065647,-0.00018046,-0.00116261,-0.00012736,-0.00057598,0.00017350,0.00 063420,-0.00053968,-0.00089810,0.00416313,-0.00474288,0.01113793,-0.00 118351,0.00228185,-0.00075603,0.00001835,0.00175824,0.00162884,-0.0000 0741,-0.00021889,0.00009252,-0.00012526,-0.00061807,0.00001823,-0.1272 8031,-0.05013149,-0.08554059,0.01358421,0.00101138,0.00819831,0.109143 53,0.05157982,-0.00000222,-0.00005787,-0.00046277,0.00040616,-0.000046 81,0.00054798,-0.00004185,0.00060586,-0.00057763,-0.00170981,0.0010762 8,0.00239858,-0.03508522,-0.01194103,-0.01675300,0.00313311,-0.0007905 7,-0.00536548,-0.00186511,0.00038954,-0.00010294,0.00007534,0.00000755 ,-0.00045463,-0.00012151,-0.00007321,0.00014006,-0.12981456,-0.0631505 0,-0.13038832,0.01511251,0.00753329,0.00960917,0.14840082,0.06707402,0 .14101823,0.00010749,-0.00003238,0.00046345,0.00210311,0.00017470,0.00 062596,0.00356320,-0.00001448,0.00114610,-0.26669673,0.00303822,-0.115 35701,-0.01967680,0.00013503,-0.01727034,-0.00299863,0.00029307,0.0040 1000,0.00000096,0.00004911,0.00111502,-0.00001783,-0.00002099,-0.00007 091,-0.00104123,-0.00001081,-0.00076014,0.00189562,-0.00046932,-0.0008 6975,0.00031443,0.00008372,0.00011813,-0.00045670,0.00045669,0.0014007 5,0.28206167,-0.00030719,0.00089553,0.00008305,0.00004954,0.00698513,- 0.00067401,-0.00105037,0.00190279,-0.00062824,0.00350432,-0.03242797,0 .00050617,0.00077398,0.00390002,0.00079254,0.00029135,0.00522235,-0.00 026147,0.00001569,-0.00079605,-0.00010569,-0.00001151,-0.00083179,0.00 003869,0.00005497,-0.00004985,0.00005381,0.00064919,-0.00269089,0.0004 4620,0.00009340,-0.00062781,-0.00007855,-0.00063172,0.00028938,-0.0005 6121,-0.00358197,0.02266972,-0.00147741,-0.00005236,0.00093887,0.00144 963,-0.00026225,-0.00535410,-0.02937873,0.00036546,-0.01198403,-0.1154 1098,0.00006624,-0.12413381,0.01402315,-0.00019987,0.00983773,0.003123 68,-0.00024140,-0.00108489,0.00075835,-0.00002810,-0.00080359,-0.00008 911,0.00002056,0.00002403,0.00076178,0.00001993,0.00052415,0.00057447, 0.00040175,0.00199071,-0.00015311,0.00002507,0.00014006,-0.00036665,-0 .00031211,-0.00005981,0.12597087,0.00012897,0.13010855,-0.00272119,0.0 0057640,0.00250816,-0.01858171,0.00114906,0.01474070,-0.27080517,0.010 20378,0.11806236,0.00445124,0.00000474,-0.00162134,0.00158966,0.000215 54,-0.00124126,0.00045645,-0.00006567,-0.00066601,-0.00319926,0.000117 06,-0.00406703,-0.00092259,0.00005547,0.00083550,-0.00001800,-0.000024 74,0.00008994,0.00005994,-0.00005392,0.00013258,0.00004035,-0.00000413 ,-0.00007493,-0.00002060,0.00001180,-0.00000940,0.00083465,-0.00016975 ,0.00023559,0.28560186,-0.00028914,-0.00219433,0.00018153,0.00001996,0 .00436609,-0.00024080,0.01109370,-0.03849620,-0.00624199,0.00084063,0. 00377049,-0.00053337,0.00007532,0.00784054,-0.00038991,0.00004433,-0.0 0087083,0.00004509,-0.00003520,0.00570633,-0.00020222,0.00000423,0.000 41774,-0.00000036,-0.00001525,-0.00083163,0.00001657,0.00005897,-0.000 00993,0.00012270,-0.00001235,-0.00021867,0.00001089,-0.00004603,0.0000 3895,-0.00003669,-0.00016938,-0.00430478,0.00014917,-0.01176895,0.0263 2257,-0.00155942,0.00053065,0.00070413,-0.01310000,0.00041893,0.012577 50,0.11897278,-0.00610338,-0.12736385,0.02805831,-0.00113487,-0.010913 14,-0.00130157,-0.00033614,-0.00514941,-0.00056987,0.00000306,-0.00070 295,-0.00337789,-0.00019508,-0.00141187,-0.00083469,0.00003682,0.00052 524,0.00007257,0.00003550,0.00002403,0.00144907,-0.00028616,-0.0002807 6,0.00000890,0.00009221,-0.00045463,0.00005834,-0.00000326,0.00005599, -0.00025052,0.00024188,0.00114710,-0.12840933,0.00718617,0.13282279,-0 .06870875,-0.00230049,0.00137467,0.01280411,-0.00057403,0.00043278,-0. 00135001,-0.00122168,0.00047341,0.00023955,0.00032105,0.00124193,0.001 14650,-0.00002922,-0.00005193,0.00025960,-0.00028457,-0.00115353,-0.00 118315,0.00126438,-0.00050449,0.00025187,0.00006842,-0.00020207,-0.000 02911,-0.00013177,-0.00011647,-0.00004938,-0.00001342,0.00005655,-0.00 001561,-0.00000605,0.00000342,-0.00002462,0.00001458,-0.00000724,-0.00 001967,0.00013542,0.00012931,0.00025493,-0.00012255,0.00019430,0.07442 315,-0.00230049,-0.17200204,0.06175417,-0.00057403,-0.01297003,0.01944 160,-0.00248165,-0.00022462,-0.00070906,-0.00073460,0.00107878,0.00195 887,-0.00002922,-0.00016561,-0.00233268,0.00077109,0.00105873,0.002012 20,0.00252435,-0.00039148,-0.00068729,-0.00019125,-0.00096026,-0.00017 012,-0.00007657,0.00006238,0.00029124,-0.00001342,-0.00065212,0.002540 49,0.00021691,0.00016694,-0.00008591,-0.00020838,0.00017595,-0.0000856 7,0.00008023,0.00005294,0.00028577,0.00013713,-0.00096332,-0.00017894, 0.00512200,0.30440421,0.00140714,0.06321291,-0.10989297,0.00084726,0.0 3806151,-0.02564874,0.00435362,0.00160508,0.00204698,0.00151553,-0.001 95968,-0.00269264,0.00000043,0.00001948,0.00393873,-0.00160123,-0.0018 9030,-0.00269264,-0.00427788,0.00179722,0.00204698,0.00048612,0.000935 91,-0.00009575,0.00011544,-0.00020164,-0.00031621,0.00002920,0.0013118 2,-0.00438892,-0.00040391,-0.00038280,0.00016072,0.00038647,-0.0004003 9,0.00016072,-0.00012430,-0.00019630,-0.00031621,-0.00044399,0.0009566 1,-0.00009575,-0.00198807,-0.08930974,0.10325999,-0.16086987,-0.050269 31,-0.06351457,-0.01300664,-0.01045590,-0.01392483,0.00253737,-0.00165 801,-0.00210399,0.00024403,0.00054565,-0.00063301,0.00016849,-0.000265 05,0.00196805,0.00069751,0.00047396,-0.00182762,-0.00444480,0.00146258 ,0.00371917,0.00242524,-0.00060135,0.00000139,0.00003212,-0.00004147,- 0.00023278,0.00031096,0.00051977,-0.00182304,-0.00016998,-0.00021689,0 .00001263,0.00008877,-0.00019844,0.00014033,-0.00000668,0.00014738,-0. 00037945,0.00054728,-0.00014856,0.00060663,-0.01095990,-0.04015106,0.0 0052845,0.26357830,-0.04752167,-0.09621284,-0.03738254,-0.01097613,0.0 0454290,-0.00476163,0.00118625,0.00052988,-0.00272185,-0.00091194,-0.0 0013015,0.00035589,0.00042323,-0.00007380,0.00039388,0.00002546,0.0001 4893,-0.00058345,-0.00107714,0.00064270,0.00103662,0.00031443,-0.00051 060,-0.00036410,0.00001417,-0.00006130,-0.00008852,0.00001882,0.000120 45,-0.00034845,-0.00003387,-0.00004876,0.00001143,0.00002238,-0.000065 89,0.00004505,0.00000695,-0.00012638,-0.00026803,0.00006169,-0.0000554 8,0.00005630,-0.05010528,-0.05737502,-0.00679497,0.10251462,0.13151302 ,-0.05561990,-0.03300239,-0.12010236,-0.04013010,-0.01810294,-0.019584 67,0.00541609,-0.00284937,-0.00470655,-0.00112359,0.00105022,-0.002070 74,-0.00069828,-0.00027238,0.00237850,-0.00110698,0.00028581,-0.000760 82,-0.00176292,-0.00013395,0.00032605,-0.00015287,-0.00066230,-0.00179 899,0.00012761,-0.00006234,-0.00015605,0.00018676,0.00068607,-0.002584 17,-0.00018797,-0.00029160,0.00009505,0.00012737,-0.00022043,0.0001388 1,-0.00001704,0.00027077,-0.00081870,-0.00019479,-0.00035495,0.0003145 6,0.00667539,0.00249024,0.01726285,0.08283114,0.04541726,0.11456123,-0 .15639458,0.05294997,0.06178818,-0.01201914,0.01119362,0.01369915,-0.0 0445186,-0.00123566,-0.00366936,0.00067422,-0.00049736,0.00179984,0.00 016098,0.00025460,-0.00194858,0.00025957,-0.00056301,0.00064822,0.0025 5436,0.00156783,0.00198079,0.00054994,0.00012159,-0.00060352,-0.000013 78,-0.00015240,0.00036714,0.00028664,-0.00052717,0.00180573,0.00009629 ,0.00019121,-0.00013819,-0.00015860,0.00022178,-0.00001211,0.00003315, 0.00003726,0.00022861,0.00243218,0.00047027,-0.00001759,-0.00703950,0. 03790897,-0.00083030,-0.08117218,0.00603802,0.00563008,0.25420229,0.05 020234,-0.10068813,-0.04017182,0.01171385,0.00355540,-0.00537655,0.001 30407,0.00064976,0.00120109,-0.00004886,0.00017222,-0.00066420,-0.0004 3369,-0.00006629,0.00048106,0.00089458,-0.00014570,0.00032736,-0.00127 643,0.00051288,-0.00281278,-0.00008866,-0.00005815,0.00008323,-0.00001 197,-0.00011928,-0.00028465,-0.00002622,0.00014477,-0.00042923,-0.0000 2960,-0.00007341,0.00005125,0.00003876,-0.00006015,0.00001198,-0.00001 838,-0.00006233,-0.00009879,-0.00044551,-0.00051754,-0.00036368,0.0478 6319,-0.06129543,-0.00676473,-0.00165792,0.01716235,0.00575228,-0.1079 7955,0.14088903,0.05409624,-0.03544471,-0.12010236,0.03928479,-0.01987 074,-0.01958467,0.00175521,-0.00021226,0.00032605,0.00111860,0.0002362 7,-0.00076082,0.00068547,-0.00030319,0.00237850,0.00116921,0.00099918, -0.00207074,-0.00553752,-0.00260554,-0.00470655,0.00017880,-0.00036326 ,0.00031456,0.00002908,0.00026975,-0.00081870,-0.00015604,0.00069370,- 0.00258418,-0.00013705,-0.00021455,0.00013881,0.00017480,-0.00029967,0 .00009505,-0.00013026,-0.00005660,-0.00015605,0.00012325,-0.00066845,- 0.00179899,-0.00655796,0.00278482,0.01726285,-0.00536853,0.00599712,0. 01750600,-0.08072808,0.04905816,0.11456123\\-0.00000077,-0.00003443,0. 00000345,-0.00000047,-0.00002108,0.00000253,0.00000113,0.00004580,0.00 000209,-0.00000059,-0.00000204,0.00000028,-0.00000078,-0.00003491,0.00 000077,0.00000050,-0.00000206,0.00000028,0.00000091,0.00004581,0.00000 209,0.00000085,-0.00000610,-0.00000004,0.00000007,0.00000122,-0.000001 03,-0.00000049,-0.00002180,-0.00001830,-0.00000136,0.00001143,0.000008 95,0.00000187,0.00001136,0.00000895,-0.00000002,0.00000123,-0.00000103 ,-0.00000112,-0.00000605,-0.00000004,0.00000004,0.00000163,0.00000005, 0.00000215,0.00000495,-0.00000450,-0.00000192,0.00000504,-0.00000450\\ \@ The archive entry for this job was punched. TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 39 minutes 51.2 seconds. Elapsed time: 0 days 0 hours 39 minutes 59.3 seconds. File lengths (MBytes): RWF= 141 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 25 21:43:06 2024.