Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/165345/Gau-337692.inp" -scrdir="/scratch/webmo-1704971/165345/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 337693. 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 2 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 1.39348 B3 1.38422 B4 1.40174 B5 1.40176 B6 1.3935 B7 1.08239 B8 1.08426 B9 1.38876 B10 1.00881 B11 1.00881 B12 1.08426 B13 1.08239 B14 1.3601 B15 1.35227 B16 1.35226 A1 120.37051 A2 120.50832 A3 120.62965 A4 118.51133 A5 119.21222 A6 119.87119 A7 119.75221 A8 120.70996 A9 116.22653 A10 116.22655 A11 119.75138 A12 119.61907 A13 112.4332 A14 112.3793 A15 112.38056 D1 177.61595 D2 -0.19957 D3 0.20011 D4 0.19234 D5 -179.83875 D6 -179.40516 D7 -177.23691 D8 -23.36835 D9 -159.66483 D10 179.40564 D11 -179.84733 D12 -147.83033 D13 92.60631 D14 -28.26389 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) 1.0843 estimate D2E/DX2 ! ! R11 R(5,6) 1.4018 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) 1.0843 estimate D2E/DX2 ! ! R15 R(7,8) 1.0824 estimate D2E/DX2 ! ! R16 R(10,11) 1.0088 estimate D2E/DX2 ! ! R17 R(10,12) 1.0088 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) 112.3806 estimate D2E/DX2 ! ! A4 A(15,1,16) 106.046 estimate D2E/DX2 ! ! A5 A(15,1,17) 106.0477 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.0823 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.3705 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.3667 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.2122 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.5083 estimate D2E/DX2 ! ! A11 A(2,3,14) 119.8717 estimate D2E/DX2 ! ! A12 A(4,3,14) 119.6191 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.6296 estimate D2E/DX2 ! ! A14 A(3,4,13) 119.7514 estimate D2E/DX2 ! ! A15 A(5,4,13) 119.6178 estimate D2E/DX2 ! ! A16 A(4,5,6) 118.5113 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.7114 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.71 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.6297 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.617 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.7522 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.5082 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.8712 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.6196 estimate D2E/DX2 ! ! A25 A(5,10,11) 116.2265 estimate D2E/DX2 ! ! A26 A(5,10,12) 116.2266 estimate D2E/DX2 ! ! A27 A(11,10,12) 112.7336 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -147.8303 estimate D2E/DX2 ! ! D2 D(15,1,2,7) 29.5634 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 92.6063 estimate D2E/DX2 ! ! D4 D(16,1,2,7) -90.0 estimate D2E/DX2 ! ! D5 D(17,1,2,3) -28.2639 estimate D2E/DX2 ! ! D6 D(17,1,2,7) 149.1298 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 177.616 estimate D2E/DX2 ! ! D8 D(1,2,3,14) -2.7372 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.1923 estimate D2E/DX2 ! ! D10 D(7,2,3,14) 179.8392 estimate D2E/DX2 ! ! D11 D(1,2,7,6) -177.6161 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 2.7375 estimate D2E/DX2 ! ! D13 D(3,2,7,6) -0.1924 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -179.8387 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -0.1996 estimate D2E/DX2 ! ! D16 D(2,3,4,13) 179.4056 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -179.8473 estimate D2E/DX2 ! ! D18 D(14,3,4,13) -0.2421 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.2001 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 177.2368 estimate D2E/DX2 ! ! D21 D(13,4,5,6) -179.4056 estimate D2E/DX2 ! ! D22 D(13,4,5,10) -2.369 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.2002 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 179.4052 estimate D2E/DX2 ! ! D25 D(10,5,6,7) -177.2369 estimate D2E/DX2 ! ! D26 D(10,5,6,9) 2.3685 estimate D2E/DX2 ! ! D27 D(4,5,10,11) 159.6604 estimate D2E/DX2 ! ! D28 D(4,5,10,12) 23.3639 estimate D2E/DX2 ! ! D29 D(6,5,10,11) -23.3683 estimate D2E/DX2 ! ! D30 D(6,5,10,12) -159.6648 estimate D2E/DX2 ! ! D31 D(5,6,7,2) 0.1997 estimate D2E/DX2 ! ! D32 D(5,6,7,8) 179.8469 estimate D2E/DX2 ! ! D33 D(9,6,7,2) -179.4052 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 1.202259 0.000000 2.199832 4 6 0 1.206110 0.049608 3.583154 5 6 0 0.002293 0.104872 4.299156 6 6 0 -1.202760 0.104405 3.583067 7 6 0 -1.201078 0.054673 2.199762 8 1 0 -2.141224 0.052594 1.663386 9 1 0 -2.144654 0.136911 4.119167 10 7 0 0.002056 0.097160 5.687894 11 1 0 -0.830069 0.450559 6.135538 12 1 0 0.849374 0.412290 6.135613 13 1 0 2.148482 0.039257 4.119301 14 1 0 2.141375 -0.044822 1.663527 15 9 0 -1.064166 0.669354 -0.519022 16 9 0 -0.056860 -1.249129 -0.514858 17 9 0 1.101323 0.592106 -0.514882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495302 0.000000 3 C 2.506928 1.393481 0.000000 4 C 3.781026 2.411698 1.384217 0.000000 5 C 4.300435 2.805815 2.420347 1.401745 0.000000 6 C 3.780992 2.411699 2.776392 2.409493 1.401762 7 C 2.506897 1.393500 2.403959 2.776393 2.420347 8 H 2.711910 2.148455 3.386653 3.858778 3.397747 9 H 4.646054 3.391600 3.860624 3.394488 2.154717 10 N 5.688724 4.193718 3.690055 2.425271 1.388760 11 H 6.207805 4.735378 4.452319 3.289597 2.045635 12 H 6.207831 4.735388 3.973019 2.602661 2.045636 13 H 4.646090 3.391590 2.140383 1.084262 2.154710 14 H 2.711977 2.148441 1.082392 2.137430 3.397738 15 F 1.360098 2.374444 3.602343 4.729279 4.966972 16 F 1.352270 2.367340 3.242722 4.480571 5.001155 17 F 1.352260 2.367349 2.780368 4.135116 4.961877 6 7 8 9 10 6 C 0.000000 7 C 1.384200 0.000000 8 H 2.137423 1.082394 0.000000 9 H 1.084262 2.140377 2.457231 0.000000 10 N 2.425269 3.690041 4.559858 2.659107 0.000000 11 H 2.602658 3.972997 4.677355 2.427398 1.008815 12 H 3.289610 4.452322 5.392019 3.620234 1.008815 13 H 3.394497 3.860624 4.943002 4.294246 2.659132 14 H 3.858775 3.386657 4.283707 4.942999 4.559866 15 F 4.143128 2.790764 2.510647 4.792050 6.323768 16 F 4.465213 3.221536 3.283870 5.268223 6.347449 17 F 4.726504 3.599886 3.943353 5.676088 6.318844 11 12 13 14 15 11 H 0.000000 12 H 1.679879 0.000000 13 H 3.620241 2.427416 0.000000 14 H 5.392010 4.677368 2.457223 0.000000 15 F 6.662269 6.929060 5.677337 3.943229 0.000000 16 F 6.907573 6.914502 5.291399 3.320836 2.166854 17 F 6.926644 6.657694 4.783078 2.496567 2.166870 16 17 16 F 0.000000 17 F 2.175209 0.000000 Stoichiometry C7H6F3N Framework group C1[X(C7H6F3N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877059 0.004964 -0.002703 2 6 0 0.382248 0.002730 0.035553 3 6 0 -0.324495 1.203667 0.028264 4 6 0 -1.708638 1.204404 0.013994 5 6 0 -2.423369 -0.001380 0.002426 6 6 0 -1.705053 -1.205083 0.009945 7 6 0 -0.320935 -1.200286 0.024222 8 1 0 0.217230 -2.139376 0.032373 9 1 0 -2.239892 -2.148254 0.011004 10 7 0 -3.811453 -0.003529 0.045668 11 1 0 -4.266286 -0.843594 -0.278563 12 1 0 -4.268798 0.836281 -0.275674 13 1 0 -2.246260 2.145982 0.018214 14 1 0 0.210870 2.144321 0.039567 15 9 0 2.380974 -1.072311 -0.662563 16 9 0 2.423776 -0.024757 1.233764 17 9 0 2.374406 1.094317 -0.630846 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8215989 0.6267423 0.5644150 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 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 616.2321235712 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.18D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 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. 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) = -624.854862651 A.U. after 13 cycles NFock= 13 Conv=0.73D-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 -- -24.70719 -24.70384 -24.70364 -14.34164 -10.42212 Alpha occ. eigenvalues -- -10.23620 -10.19525 -10.19474 -10.19442 -10.18623 Alpha occ. eigenvalues -- -10.18621 -1.30927 -1.22294 -1.21918 -0.94537 Alpha occ. eigenvalues -- -0.87078 -0.78001 -0.76999 -0.70053 -0.64219 Alpha occ. eigenvalues -- -0.63230 -0.59094 -0.58845 -0.57439 -0.53804 Alpha occ. eigenvalues -- -0.53454 -0.47322 -0.46917 -0.46508 -0.45507 Alpha occ. eigenvalues -- -0.44529 -0.43607 -0.43179 -0.42074 -0.40846 Alpha occ. eigenvalues -- -0.40580 -0.37834 -0.36582 -0.33725 -0.27551 Alpha occ. eigenvalues -- -0.23293 Alpha virt. eigenvalues -- -0.03083 -0.02758 -0.01266 0.01202 0.01266 Alpha virt. eigenvalues -- 0.03787 0.04103 0.04861 0.05628 0.06849 Alpha virt. eigenvalues -- 0.07225 0.07340 0.08236 0.09820 0.10620 Alpha virt. eigenvalues -- 0.11164 0.11313 0.12289 0.12447 0.13161 Alpha virt. eigenvalues -- 0.13758 0.14016 0.15088 0.15206 0.15922 Alpha virt. eigenvalues -- 0.16227 0.17448 0.18741 0.19177 0.19305 Alpha virt. eigenvalues -- 0.19708 0.19822 0.21078 0.21103 0.21619 Alpha virt. eigenvalues -- 0.21837 0.22635 0.23081 0.23477 0.24680 Alpha virt. eigenvalues -- 0.25052 0.25170 0.25729 0.26373 0.27840 Alpha virt. eigenvalues -- 0.28331 0.29020 0.29883 0.33016 0.33078 Alpha virt. eigenvalues -- 0.35034 0.35578 0.35639 0.36111 0.36520 Alpha virt. eigenvalues -- 0.37752 0.39282 0.40324 0.43693 0.44197 Alpha virt. eigenvalues -- 0.45095 0.45786 0.48474 0.49358 0.50628 Alpha virt. eigenvalues -- 0.50871 0.51020 0.51839 0.52155 0.53574 Alpha virt. eigenvalues -- 0.53859 0.56849 0.57329 0.59732 0.60014 Alpha virt. eigenvalues -- 0.60442 0.62573 0.63733 0.64987 0.65297 Alpha virt. eigenvalues -- 0.65734 0.65840 0.67991 0.68902 0.69918 Alpha virt. eigenvalues -- 0.71020 0.72603 0.73836 0.74681 0.75271 Alpha virt. eigenvalues -- 0.76188 0.77008 0.78295 0.80554 0.80975 Alpha virt. eigenvalues -- 0.81566 0.82548 0.83552 0.84800 0.85239 Alpha virt. eigenvalues -- 0.85632 0.86123 0.88727 0.90083 0.99709 Alpha virt. eigenvalues -- 1.00095 1.02680 1.03066 1.04884 1.08496 Alpha virt. eigenvalues -- 1.11680 1.14681 1.15406 1.17390 1.17475 Alpha virt. eigenvalues -- 1.20935 1.24981 1.25179 1.26672 1.28940 Alpha virt. eigenvalues -- 1.29542 1.30316 1.32160 1.32728 1.34450 Alpha virt. eigenvalues -- 1.36431 1.37924 1.38413 1.39293 1.40864 Alpha virt. eigenvalues -- 1.42696 1.43386 1.44016 1.45576 1.46863 Alpha virt. eigenvalues -- 1.47097 1.48474 1.50101 1.51379 1.51995 Alpha virt. eigenvalues -- 1.53547 1.59874 1.62958 1.64074 1.65626 Alpha virt. eigenvalues -- 1.68888 1.69497 1.74327 1.76569 1.77313 Alpha virt. eigenvalues -- 1.80136 1.84741 1.87559 1.91032 1.96206 Alpha virt. eigenvalues -- 1.97289 1.99626 1.99702 2.00705 2.05370 Alpha virt. eigenvalues -- 2.06478 2.06929 2.07631 2.11966 2.15515 Alpha virt. eigenvalues -- 2.15789 2.16922 2.21843 2.25648 2.26867 Alpha virt. eigenvalues -- 2.28731 2.36375 2.38958 2.42531 2.51257 Alpha virt. eigenvalues -- 2.51812 2.55919 2.58575 2.59389 2.60160 Alpha virt. eigenvalues -- 2.62822 2.63704 2.66821 2.73399 2.73454 Alpha virt. eigenvalues -- 2.74631 2.75183 2.78509 2.79084 2.81753 Alpha virt. eigenvalues -- 2.83583 2.84925 2.85990 2.90672 2.98062 Alpha virt. eigenvalues -- 3.05279 3.05903 3.09543 3.12807 3.13074 Alpha virt. eigenvalues -- 3.13735 3.15575 3.19545 3.21047 3.24230 Alpha virt. eigenvalues -- 3.29168 3.31329 3.33050 3.36715 3.36970 Alpha virt. eigenvalues -- 3.38473 3.39022 3.44160 3.45177 3.45336 Alpha virt. eigenvalues -- 3.47543 3.50541 3.52764 3.53461 3.53952 Alpha virt. eigenvalues -- 3.56342 3.58128 3.59841 3.61179 3.63964 Alpha virt. eigenvalues -- 3.64386 3.66816 3.69940 3.71666 3.76751 Alpha virt. eigenvalues -- 3.79747 3.81445 3.85602 3.90198 3.92793 Alpha virt. eigenvalues -- 3.93720 3.96367 3.96497 4.02270 4.08077 Alpha virt. eigenvalues -- 4.08974 4.17757 4.21860 4.26458 4.35772 Alpha virt. eigenvalues -- 4.52501 4.65974 4.79604 4.81559 4.85646 Alpha virt. eigenvalues -- 4.97188 5.01350 5.05002 5.10982 5.28761 Alpha virt. eigenvalues -- 5.36918 5.39591 6.35604 6.36950 6.39872 Alpha virt. eigenvalues -- 6.41594 6.41843 6.43548 6.47263 6.74328 Alpha virt. eigenvalues -- 6.76411 9.02993 9.03894 9.04944 9.14717 Alpha virt. eigenvalues -- 9.15597 9.16356 9.16610 9.26280 9.27399 Alpha virt. eigenvalues -- 9.43559 9.59594 9.62598 9.66280 9.80472 Alpha virt. eigenvalues -- 9.81424 23.64020 23.87590 24.02027 24.02821 Alpha virt. eigenvalues -- 24.11486 24.12214 24.16854 35.69753 66.83307 Alpha virt. eigenvalues -- 66.84723 66.87515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.929670 -0.687965 0.168245 0.073745 -0.096915 0.041752 2 C -0.687965 13.516620 -1.683387 -1.181290 -1.533174 -1.168705 3 C 0.168245 -1.683387 16.833454 -0.848006 0.244629 -1.671256 4 C 0.073745 -1.181290 -0.848006 8.611021 0.302864 0.324832 5 C -0.096915 -1.533174 0.244629 0.302864 6.345601 0.315641 6 C 0.041752 -1.168705 -1.671256 0.324832 0.315641 8.626582 7 C -0.015449 -1.365771 -6.974772 -1.602129 0.178947 -0.788181 8 H -0.003175 -0.097998 0.007652 -0.006399 0.035874 -0.043152 9 H 0.001268 0.043537 -0.006494 -0.014623 -0.143094 0.443290 10 N 0.011635 0.015535 0.017810 -0.077259 0.174095 -0.076787 11 H -0.000106 0.001927 -0.005896 0.036549 -0.021785 -0.029923 12 H -0.000118 0.002011 0.001855 -0.029741 -0.022120 0.036555 13 H 0.001220 0.043892 0.014191 0.443512 -0.143185 -0.014460 14 H -0.003586 -0.097020 0.439012 -0.041792 0.035978 -0.006454 15 F 0.186343 -0.095380 0.067526 0.007111 0.009554 0.060539 16 F 0.208426 0.285091 -0.126630 -0.012903 -0.008463 -0.012397 17 F 0.183534 -0.090942 -0.100674 0.059019 0.009381 0.007597 7 8 9 10 11 12 1 C -0.015449 -0.003175 0.001268 0.011635 -0.000106 -0.000118 2 C -1.365771 -0.097998 0.043537 0.015535 0.001927 0.002011 3 C -6.974772 0.007652 -0.006494 0.017810 -0.005896 0.001855 4 C -1.602129 -0.006399 -0.014623 -0.077259 0.036549 -0.029741 5 C 0.178947 0.035874 -0.143094 0.174095 -0.021785 -0.022120 6 C -0.788181 -0.043152 0.443290 -0.076787 -0.029923 0.036555 7 C 16.592110 0.441800 0.014729 0.018543 0.001670 -0.006026 8 H 0.441800 0.559520 -0.006319 -0.000793 -0.000034 0.000034 9 H 0.014729 -0.006319 0.590335 -0.006631 0.006768 -0.000121 10 N 0.018543 -0.000793 -0.006631 6.688698 0.364661 0.364661 11 H 0.001670 -0.000034 0.006768 0.364661 0.457307 -0.035073 12 H -0.006026 0.000034 -0.000121 0.364661 -0.035073 0.457311 13 H -0.006574 0.000078 -0.000335 -0.006624 -0.000121 0.006774 14 H 0.008503 -0.000342 0.000078 -0.000801 0.000034 -0.000034 15 F -0.083459 0.005907 0.000036 -0.000059 0.000000 -0.000001 16 F -0.140435 0.001251 0.000011 0.000030 0.000001 0.000001 17 F 0.082491 0.000254 0.000025 -0.000057 -0.000001 0.000000 13 14 15 16 17 1 C 0.001220 -0.003586 0.186343 0.208426 0.183534 2 C 0.043892 -0.097020 -0.095380 0.285091 -0.090942 3 C 0.014191 0.439012 0.067526 -0.126630 -0.100674 4 C 0.443512 -0.041792 0.007111 -0.012903 0.059019 5 C -0.143185 0.035978 0.009554 -0.008463 0.009381 6 C -0.014460 -0.006454 0.060539 -0.012397 0.007597 7 C -0.006574 0.008503 -0.083459 -0.140435 0.082491 8 H 0.000078 -0.000342 0.005907 0.001251 0.000254 9 H -0.000335 0.000078 0.000036 0.000011 0.000025 10 N -0.006624 -0.000801 -0.000059 0.000030 -0.000057 11 H -0.000121 0.000034 0.000000 0.000001 -0.000001 12 H 0.006774 -0.000034 -0.000001 0.000001 0.000000 13 H 0.590426 -0.006322 0.000024 0.000012 0.000035 14 H -0.006322 0.559927 0.000245 0.001175 0.005975 15 F 0.000024 0.000245 9.170362 -0.012639 0.006100 16 F 0.000012 0.001175 -0.012639 9.097980 -0.009579 17 F 0.000035 0.005975 0.006100 -0.009579 9.168777 Mulliken charges: 1 1 C 1.001477 2 C 0.093020 3 C -0.377260 4 C -0.044513 5 C 0.316171 6 C -0.045475 7 C -0.355997 8 H 0.105842 9 H 0.077539 10 N -0.486658 11 H 0.224020 12 H 0.224030 13 H 0.077457 14 H 0.105424 15 F -0.322209 16 F -0.270931 17 F -0.321937 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.001477 2 C 0.093020 3 C -0.271836 4 C 0.032943 5 C 0.316171 6 C 0.032064 7 C -0.250155 10 N -0.038608 15 F -0.322209 16 F -0.270931 17 F -0.321937 Electronic spatial extent (au): = 1895.1627 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7625 Y= 0.0384 Z= -0.8439 Tot= 4.8368 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.4468 YY= -56.0951 ZZ= -67.2381 XY= 0.1132 XZ= 4.4161 YZ= 0.0066 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1465 YY= 3.4982 ZZ= -7.6447 XY= 0.1132 XZ= 4.4161 YZ= 0.0066 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.8737 YYY= -0.0500 ZZZ= -2.4356 XYY= -0.7802 XXY= 0.2786 XXZ= -19.9891 XZZ= 18.0992 YZZ= 0.0753 YYZ= 0.6644 XYZ= -0.0950 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1491.3065 YYYY= -360.8058 ZZZZ= -140.9781 XXXY= 0.6213 XXXZ= 89.1649 YYYX= 0.0630 YYYZ= -0.0176 ZZZX= 0.4963 ZZZY= -0.1631 XXYY= -313.5550 XXZZ= -341.7055 YYZZ= -95.2243 XXYZ= 0.0544 YYXZ= 5.8017 ZZXY= 0.1635 N-N= 6.162321235712D+02 E-N=-2.703226445365D+03 KE= 6.227133972666D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003992180 0.004317117 -0.000421532 2 6 0.000128419 0.006111861 0.000343275 3 6 -0.000148202 -0.001548944 0.000070642 4 6 -0.000083204 -0.000865002 0.000152535 5 6 0.000060303 -0.000232306 -0.000118313 6 6 0.000004587 -0.000856158 0.000019102 7 6 0.000004950 -0.001685175 0.000150952 8 1 0.000005620 0.001039942 -0.000013838 9 1 -0.000000378 0.000168545 -0.000013472 10 7 -0.000000784 0.000207791 0.000054515 11 1 0.000000021 0.000026104 0.000018812 12 1 0.000000927 0.000023867 0.000019644 13 1 0.000006259 0.000154787 -0.000010496 14 1 0.000043619 0.001029947 0.000034555 15 9 0.001193886 -0.002562459 0.002394741 16 9 0.001460181 -0.002417013 -0.002796367 17 9 0.001315977 -0.002912903 0.000115245 ------------------------------------------------------------------- Cartesian Forces: Max 0.006111861 RMS 0.001541012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003235667 RMS 0.000905859 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 0.03932 0.10613 0.10700 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22958 0.23987 0.24964 0.24974 Eigenvalues --- 0.25000 0.25000 0.25000 0.32875 0.35484 Eigenvalues --- 0.35484 0.35707 0.35707 0.42078 0.42627 Eigenvalues --- 0.45918 0.46122 0.46172 0.46172 0.47235 Eigenvalues --- 0.47535 0.48341 0.52928 0.54541 0.54543 RFO step: Lambda=-7.14277881D-04 EMin= 8.28089368D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02661667 RMS(Int)= 0.00036270 Iteration 2 RMS(Cart)= 0.00062207 RMS(Int)= 0.00014425 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00014425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82571 0.00071 0.00000 0.00215 0.00215 2.82786 R2 2.57021 -0.00311 0.00000 -0.00587 -0.00587 2.56435 R3 2.55542 0.00324 0.00000 0.00592 0.00592 2.56134 R4 2.55540 -0.00025 0.00000 -0.00045 -0.00045 2.55495 R5 2.63330 0.00006 0.00000 0.00009 0.00018 2.63348 R6 2.63333 0.00007 0.00000 0.00010 0.00019 2.63352 R7 2.61579 0.00009 0.00000 0.00018 0.00018 2.61597 R8 2.04542 -0.00002 0.00000 -0.00006 -0.00006 2.04536 R9 2.64891 -0.00013 0.00000 -0.00023 -0.00031 2.64860 R10 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R11 2.64895 -0.00006 0.00000 -0.00008 -0.00016 2.64878 R12 2.62438 0.00009 0.00000 0.00019 0.00019 2.62457 R13 2.61576 -0.00001 0.00000 -0.00003 -0.00003 2.61573 R14 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R15 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 R16 1.90638 0.00002 0.00000 0.00004 0.00004 1.90642 R17 1.90638 0.00002 0.00000 0.00004 0.00004 1.90642 A1 1.96233 -0.00193 0.00000 -0.00371 -0.00371 1.95862 A2 1.96139 0.00251 0.00000 0.00628 0.00628 1.96766 A3 1.96141 -0.00020 0.00000 -0.00106 -0.00106 1.96035 A4 1.85085 -0.00022 0.00000 -0.00041 -0.00040 1.85045 A5 1.85088 0.00283 0.00000 0.01811 0.01810 1.86899 A6 1.86894 -0.00304 0.00000 -0.01928 -0.01929 1.84965 A7 2.10086 0.00027 0.00000 0.00206 0.00125 2.10211 A8 2.10080 -0.00001 0.00000 0.00094 0.00013 2.10093 A9 2.08065 -0.00022 0.00000 -0.00035 -0.00072 2.07993 A10 2.10327 0.00010 0.00000 0.00015 0.00035 2.10362 A11 2.09216 0.00003 0.00000 0.00043 0.00031 2.09247 A12 2.08775 -0.00013 0.00000 -0.00054 -0.00065 2.08710 A13 2.10538 0.00003 0.00000 0.00005 0.00006 2.10545 A14 2.09006 -0.00002 0.00000 -0.00003 -0.00005 2.09000 A15 2.08772 -0.00001 0.00000 0.00003 0.00001 2.08774 A16 2.06841 -0.00005 0.00000 -0.00010 -0.00017 2.06824 A17 2.10681 0.00004 0.00000 0.00023 0.00025 2.10707 A18 2.10679 0.00002 0.00000 0.00016 0.00019 2.10697 A19 2.10538 0.00004 0.00000 0.00008 0.00010 2.10548 A20 2.08771 -0.00001 0.00000 0.00004 0.00001 2.08772 A21 2.09007 -0.00003 0.00000 -0.00007 -0.00009 2.08998 A22 2.10327 0.00011 0.00000 0.00018 0.00037 2.10364 A23 2.09215 -0.00002 0.00000 0.00014 0.00003 2.09218 A24 2.08776 -0.00009 0.00000 -0.00028 -0.00039 2.08737 A25 2.02854 0.00001 0.00000 -0.00006 -0.00006 2.02847 A26 2.02854 0.00001 0.00000 -0.00005 -0.00005 2.02849 A27 1.96757 -0.00002 0.00000 -0.00028 -0.00028 1.96729 D1 -2.58013 -0.00122 0.00000 -0.03696 -0.03698 -2.61711 D2 0.51598 -0.00006 0.00000 0.03130 0.03131 0.54729 D3 1.61628 -0.00135 0.00000 -0.03825 -0.03826 1.57802 D4 -1.57080 -0.00019 0.00000 0.03001 0.03003 -1.54077 D5 -0.49330 0.00093 0.00000 -0.01692 -0.01694 -0.51024 D6 2.60281 0.00209 0.00000 0.05133 0.05135 2.65416 D7 3.09998 0.00121 0.00000 0.06277 0.06277 -3.12043 D8 -0.04777 0.00137 0.00000 0.07073 0.07073 0.02296 D9 0.00336 0.00006 0.00000 -0.00473 -0.00472 -0.00136 D10 3.13879 0.00022 0.00000 0.00322 0.00323 -3.14117 D11 -3.09999 -0.00121 0.00000 -0.06239 -0.06235 3.12085 D12 0.04778 -0.00139 0.00000 -0.07113 -0.07109 -0.02331 D13 -0.00336 -0.00005 0.00000 0.00514 0.00513 0.00177 D14 -3.13878 -0.00023 0.00000 -0.00359 -0.00361 3.14079 D15 -0.00348 -0.00006 0.00000 0.00049 0.00049 -0.00300 D16 3.13122 0.00014 0.00000 0.00846 0.00845 3.13967 D17 -3.13893 -0.00022 0.00000 -0.00745 -0.00745 3.13681 D18 -0.00423 -0.00002 0.00000 0.00052 0.00052 -0.00370 D19 0.00349 0.00005 0.00000 0.00333 0.00332 0.00682 D20 3.09337 0.00021 0.00000 0.00961 0.00961 3.10298 D21 -3.13122 -0.00016 0.00000 -0.00463 -0.00463 -3.13585 D22 -0.04135 0.00001 0.00000 0.00166 0.00166 -0.03969 D23 -0.00349 -0.00004 0.00000 -0.00292 -0.00292 -0.00641 D24 3.13121 0.00016 0.00000 0.00488 0.00488 3.13610 D25 -3.09337 -0.00020 0.00000 -0.00921 -0.00921 -3.10258 D26 0.04134 -0.00000 0.00000 -0.00141 -0.00141 0.03993 D27 2.78660 -0.00010 0.00000 -0.00355 -0.00355 2.78305 D28 0.40778 -0.00007 0.00000 -0.00295 -0.00295 0.40483 D29 -0.40785 0.00007 0.00000 0.00287 0.00287 -0.40499 D30 -2.78668 0.00009 0.00000 0.00347 0.00347 -2.78321 D31 0.00349 0.00004 0.00000 -0.00131 -0.00130 0.00218 D32 3.13892 0.00022 0.00000 0.00740 0.00741 -3.13685 D33 -3.13121 -0.00016 0.00000 -0.00912 -0.00912 -3.14033 D34 0.00422 0.00002 0.00000 -0.00040 -0.00040 0.00383 Item Value Threshold Converged? Maximum Force 0.003236 0.000450 NO RMS Force 0.000906 0.000300 NO Maximum Displacement 0.086780 0.001800 NO RMS Displacement 0.026565 0.001200 NO Predicted change in Energy=-3.671246D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002399 -0.009003 -0.001571 2 6 0 0.000069 0.044440 1.493912 3 6 0 1.202019 0.029393 2.198996 4 6 0 1.205674 0.053545 3.583094 5 6 0 0.001981 0.097142 4.299784 6 6 0 -1.202879 0.107266 3.583612 7 6 0 -1.201013 0.082510 2.199651 8 1 0 -2.141187 0.095281 1.663473 9 1 0 -2.144798 0.135625 4.119901 10 7 0 0.001758 0.075362 5.688475 11 1 0 -0.830439 0.424145 6.139635 12 1 0 0.848894 0.386550 6.139327 13 1 0 2.148174 0.039640 4.118931 14 1 0 2.141671 0.000266 1.662613 15 9 0 -1.068936 0.637429 -0.536414 16 9 0 -0.054137 -1.275936 -0.480452 17 9 0 1.108008 0.546184 -0.537033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496439 0.000000 3 C 2.508902 1.393575 0.000000 4 C 3.783276 2.412104 1.384314 0.000000 5 C 4.302667 2.806368 2.420329 1.401579 0.000000 6 C 3.782619 2.412028 2.776105 2.409152 1.401675 7 C 2.508073 1.393598 2.403619 2.776129 2.420324 8 H 2.712500 2.148561 3.386466 3.858518 3.397544 9 H 4.647291 3.391841 3.860355 3.394195 2.154645 10 N 5.690673 4.194677 3.690420 2.425390 1.388861 11 H 6.211898 4.734624 4.451444 3.289225 2.045704 12 H 6.212229 4.734705 3.972212 2.602405 2.045712 13 H 4.648210 3.391916 2.140435 1.084260 2.154567 14 H 2.714154 2.148690 1.082359 2.137095 3.397401 15 F 1.356994 2.369944 3.606857 4.741848 4.982729 16 F 1.355405 2.375804 3.234385 4.457246 4.973846 17 F 1.352020 2.367280 2.785995 4.150624 4.981941 6 7 8 9 10 6 C 0.000000 7 C 1.384184 0.000000 8 H 2.137171 1.082394 0.000000 9 H 1.084260 2.140306 2.456762 0.000000 10 N 2.425410 3.690339 4.559962 2.659278 0.000000 11 H 2.602379 3.972092 4.675707 2.426955 1.008835 12 H 3.289294 4.451473 5.390612 3.619840 1.008834 13 H 3.394215 3.860379 4.942771 4.294044 2.659294 14 H 3.858459 3.386549 4.283912 4.942712 4.559872 15 F 4.156156 2.794894 2.506621 4.805264 6.341258 16 F 4.444038 3.216155 3.291265 5.246581 6.315440 17 F 4.744741 3.610542 3.950039 5.695291 6.340537 11 12 13 14 15 11 H 0.000000 12 H 1.679754 0.000000 13 H 3.619837 2.427030 0.000000 14 H 5.390439 4.675624 2.456642 0.000000 15 F 6.683712 6.950291 5.690288 3.943311 0.000000 16 F 6.878842 6.884824 5.266425 3.323100 2.166545 17 F 6.953443 6.683294 4.797554 2.490970 2.178856 16 17 16 F 0.000000 17 F 2.161922 0.000000 Stoichiometry C7H6F3N Framework group C1[X(C7H6F3N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878073 0.001201 -0.004273 2 6 0 0.381680 0.001229 -0.015982 3 6 0 -0.324451 1.202640 -0.009243 4 6 0 -1.708688 1.204626 0.005182 5 6 0 -2.424571 -0.000328 0.009652 6 6 0 -1.707215 -1.204525 0.007592 7 6 0 -0.323106 -1.200977 -0.006355 8 1 0 0.213869 -2.140765 -0.012197 9 1 0 -2.242721 -2.147276 0.016159 10 7 0 -3.812111 -0.001151 0.070198 11 1 0 -4.271620 -0.841614 -0.246380 12 1 0 -4.272696 0.838139 -0.247921 13 1 0 -2.245292 2.146766 0.012093 14 1 0 0.211174 2.143144 -0.016992 15 9 0 2.396221 -1.079691 -0.640378 16 9 0 2.392184 -0.020601 1.249656 17 9 0 2.396231 1.098789 -0.599899 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8228549 0.6265134 0.5635949 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 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 616.1214620898 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.18D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/165345/Gau-337693.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000668 0.001344 0.000260 Ang= 0.17 deg. 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. 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) = -624.855264303 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001349682 0.002014094 0.000052519 2 6 0.000042898 0.001213403 -0.000284204 3 6 -0.000013301 -0.000766124 -0.000100669 4 6 0.000000693 0.000083434 -0.000018214 5 6 0.000033567 0.000034233 0.000087669 6 6 -0.000063976 0.000048504 -0.000056992 7 6 -0.000058614 -0.000713351 -0.000048514 8 1 -0.000001538 0.000304466 -0.000021051 9 1 -0.000005946 0.000045906 -0.000009643 10 7 -0.000010005 -0.000075142 -0.000026563 11 1 0.000018228 -0.000035029 -0.000017731 12 1 -0.000020036 -0.000031547 -0.000019973 13 1 0.000009750 0.000056448 -0.000018239 14 1 -0.000017478 0.000304335 -0.000034092 15 9 0.001954347 -0.000961062 0.000910970 16 9 -0.000494559 -0.002175041 -0.000362103 17 9 -0.000024350 0.000652474 -0.000033169 ------------------------------------------------------------------- Cartesian Forces: Max 0.002175041 RMS 0.000624420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002352909 RMS 0.000402582 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= -4.02D-04 DEPred=-3.67D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 5.0454D-01 4.9278D-01 Trust test= 1.09D+00 RLast= 1.64D-01 DXMaxT set to 4.93D-01 ITU= 1 0 Eigenvalues --- 0.00828 0.01374 0.01840 0.02005 0.02037 Eigenvalues --- 0.02164 0.02167 0.02203 0.02219 0.02245 Eigenvalues --- 0.02249 0.03935 0.10642 0.11520 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.22000 0.22964 0.23998 0.24906 0.24972 Eigenvalues --- 0.24994 0.25000 0.26689 0.33130 0.35484 Eigenvalues --- 0.35484 0.35707 0.35707 0.42099 0.42625 Eigenvalues --- 0.45919 0.46122 0.46172 0.46173 0.47235 Eigenvalues --- 0.47538 0.48342 0.51123 0.53971 0.54583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-7.03657208D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30221 -0.30221 Iteration 1 RMS(Cart)= 0.01002023 RMS(Int)= 0.00007431 Iteration 2 RMS(Cart)= 0.00007230 RMS(Int)= 0.00006013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82786 -0.00055 0.00065 -0.00240 -0.00175 2.82611 R2 2.56435 -0.00235 -0.00177 -0.00377 -0.00554 2.55880 R3 2.56134 0.00218 0.00179 0.00324 0.00503 2.56638 R4 2.55495 0.00026 -0.00014 0.00065 0.00051 2.55546 R5 2.63348 -0.00015 0.00005 -0.00042 -0.00033 2.63315 R6 2.63352 -0.00004 0.00006 -0.00015 -0.00006 2.63346 R7 2.61597 -0.00002 0.00006 -0.00009 -0.00003 2.61594 R8 2.04536 -0.00001 -0.00002 -0.00001 -0.00003 2.04534 R9 2.64860 0.00006 -0.00009 0.00024 0.00011 2.64871 R10 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R11 2.64878 0.00008 -0.00005 0.00025 0.00017 2.64895 R12 2.62457 -0.00006 0.00006 -0.00019 -0.00013 2.62443 R13 2.61573 -0.00006 -0.00001 -0.00013 -0.00014 2.61559 R14 2.04896 0.00000 -0.00000 0.00001 0.00000 2.04896 R15 2.04543 0.00002 -0.00000 0.00005 0.00005 2.04548 R16 1.90642 -0.00004 0.00001 -0.00010 -0.00008 1.90634 R17 1.90642 -0.00004 0.00001 -0.00010 -0.00008 1.90633 A1 1.95862 -0.00002 -0.00112 -0.00040 -0.00152 1.95709 A2 1.96766 -0.00060 0.00190 -0.00345 -0.00156 1.96611 A3 1.96035 0.00002 -0.00032 0.00073 0.00041 1.96076 A4 1.85045 0.00018 -0.00012 0.00018 0.00006 1.85051 A5 1.86899 -0.00027 0.00547 -0.00660 -0.00113 1.86786 A6 1.84965 0.00075 -0.00583 0.00983 0.00400 1.85365 A7 2.10211 -0.00004 0.00038 -0.00039 -0.00035 2.10176 A8 2.10093 -0.00013 0.00004 -0.00056 -0.00085 2.10007 A9 2.07993 0.00017 -0.00022 0.00090 0.00053 2.08046 A10 2.10362 -0.00007 0.00011 -0.00050 -0.00032 2.10329 A11 2.09247 -0.00000 0.00009 -0.00013 -0.00009 2.09238 A12 2.08710 0.00008 -0.00020 0.00063 0.00038 2.08748 A13 2.10545 -0.00001 0.00002 -0.00002 0.00001 2.10545 A14 2.09000 -0.00001 -0.00002 -0.00012 -0.00014 2.08986 A15 2.08774 0.00003 0.00000 0.00014 0.00014 2.08788 A16 2.06824 0.00002 -0.00005 0.00021 0.00013 2.06837 A17 2.10707 -0.00000 0.00008 -0.00013 -0.00004 2.10703 A18 2.10697 -0.00002 0.00006 -0.00020 -0.00013 2.10685 A19 2.10548 -0.00004 0.00003 -0.00016 -0.00013 2.10535 A20 2.08772 0.00003 0.00000 0.00015 0.00015 2.08787 A21 2.08998 0.00001 -0.00003 0.00001 -0.00002 2.08996 A22 2.10364 -0.00006 0.00011 -0.00040 -0.00021 2.10343 A23 2.09218 0.00002 0.00001 0.00008 0.00004 2.09221 A24 2.08737 0.00004 -0.00012 0.00032 0.00015 2.08751 A25 2.02847 0.00001 -0.00002 0.00021 0.00019 2.02867 A26 2.02849 0.00000 -0.00001 0.00018 0.00016 2.02865 A27 1.96729 0.00001 -0.00009 0.00037 0.00028 1.96757 D1 -2.61711 -0.00008 -0.01118 0.00024 -0.01093 -2.62804 D2 0.54729 0.00018 0.00946 0.00269 0.01215 0.55944 D3 1.57802 0.00013 -0.01156 0.00274 -0.00883 1.56920 D4 -1.54077 0.00039 0.00907 0.00518 0.01426 -1.52651 D5 -0.51024 -0.00043 -0.00512 -0.00808 -0.01319 -0.52343 D6 2.65416 -0.00017 0.01552 -0.00563 0.00989 2.66404 D7 -3.12043 0.00021 0.01897 -0.00106 0.01792 -3.10251 D8 0.02296 0.00033 0.02137 0.00394 0.02532 0.04827 D9 -0.00136 -0.00005 -0.00143 -0.00350 -0.00493 -0.00629 D10 -3.14117 0.00008 0.00098 0.00150 0.00247 -3.13869 D11 3.12085 -0.00022 -0.01884 0.00031 -0.01852 3.10233 D12 -0.02331 -0.00033 -0.02148 -0.00364 -0.02512 -0.04843 D13 0.00177 0.00004 0.00155 0.00274 0.00429 0.00606 D14 3.14079 -0.00007 -0.00109 -0.00121 -0.00230 3.13849 D15 -0.00300 0.00008 0.00015 0.00466 0.00481 0.00182 D16 3.13967 0.00005 0.00256 0.00115 0.00370 -3.13981 D17 3.13681 -0.00005 -0.00225 -0.00032 -0.00257 3.13424 D18 -0.00370 -0.00008 0.00016 -0.00383 -0.00367 -0.00738 D19 0.00682 -0.00008 0.00100 -0.00492 -0.00392 0.00290 D20 3.10298 -0.00010 0.00290 -0.00774 -0.00484 3.09814 D21 -3.13585 -0.00006 -0.00140 -0.00141 -0.00281 -3.13866 D22 -0.03969 -0.00007 0.00050 -0.00423 -0.00373 -0.04342 D23 -0.00641 0.00007 -0.00088 0.00417 0.00328 -0.00313 D24 3.13610 0.00005 0.00148 0.00122 0.00270 3.13879 D25 -3.10258 0.00009 -0.00278 0.00699 0.00420 -3.09837 D26 0.03993 0.00007 -0.00042 0.00404 0.00362 0.04355 D27 2.78305 0.00003 -0.00107 0.00206 0.00099 2.78403 D28 0.40483 -0.00001 -0.00089 0.00097 0.00008 0.40491 D29 -0.40499 0.00001 0.00087 -0.00081 0.00005 -0.40494 D30 -2.78321 -0.00002 0.00105 -0.00190 -0.00086 -2.78406 D31 0.00218 -0.00005 -0.00039 -0.00314 -0.00353 -0.00135 D32 -3.13685 0.00006 0.00224 0.00079 0.00304 -3.13381 D33 -3.14033 -0.00003 -0.00276 -0.00019 -0.00295 3.13991 D34 0.00383 0.00008 -0.00012 0.00374 0.00363 0.00745 Item Value Threshold Converged? Maximum Force 0.002353 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.034308 0.001800 NO RMS Displacement 0.010029 0.001200 NO Predicted change in Energy=-3.527368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002163 -0.014008 -0.000512 2 6 0 0.000888 0.058226 1.493253 3 6 0 1.202664 0.038081 2.198163 4 6 0 1.205971 0.058295 3.582308 5 6 0 0.001985 0.097149 4.298895 6 6 0 -1.202811 0.111445 3.582514 7 6 0 -1.200564 0.091386 2.198551 8 1 0 -2.140425 0.110187 1.661950 9 1 0 -2.144874 0.138787 4.118607 10 7 0 0.001317 0.065636 5.687327 11 1 0 -0.831177 0.410568 6.140796 12 1 0 0.848251 0.373484 6.140746 13 1 0 2.148438 0.043929 4.118187 14 1 0 2.142320 0.015006 1.661520 15 9 0 -1.066795 0.625506 -0.540014 16 9 0 -0.057731 -1.289947 -0.462297 17 9 0 1.107170 0.536109 -0.544058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495514 0.000000 3 C 2.507687 1.393402 0.000000 4 C 3.781722 2.411717 1.384297 0.000000 5 C 4.300846 2.805912 2.420370 1.401638 0.000000 6 C 3.780922 2.411791 2.776350 2.409369 1.401763 7 C 2.506622 1.393568 2.403819 2.776201 2.420248 8 H 2.711341 2.148577 3.386586 3.858606 3.397583 9 H 4.645611 3.391647 3.860603 3.394445 2.154818 10 N 5.688398 4.194081 3.690293 2.425356 1.388790 11 H 6.211537 4.734567 4.451921 3.289366 2.045725 12 H 6.211956 4.734617 3.972664 2.602481 2.045713 13 H 4.646732 3.391526 2.140330 1.084258 2.154704 14 H 2.713301 2.148468 1.082346 2.137300 3.397577 15 F 1.354061 2.365572 3.604598 4.741386 4.983622 16 F 1.358069 2.375959 3.229597 4.446743 4.959490 17 F 1.352291 2.367038 2.788715 4.155114 4.986814 6 7 8 9 10 6 C 0.000000 7 C 1.384110 0.000000 8 H 2.137214 1.082420 0.000000 9 H 1.084263 2.140230 2.456827 0.000000 10 N 2.425338 3.690087 4.559902 2.659393 0.000000 11 H 2.602382 3.972356 4.675940 2.426708 1.008790 12 H 3.289388 4.451755 5.390837 3.619796 1.008789 13 H 3.394462 3.860449 4.942857 4.294360 2.659474 14 H 3.858681 3.386608 4.283803 4.942938 4.559998 15 F 4.156681 2.793370 2.503374 4.806444 6.343036 16 F 4.431207 3.208467 3.287920 5.232793 6.297537 17 F 4.748152 3.611831 3.949020 5.698605 6.346213 11 12 13 14 15 11 H 0.000000 12 H 1.679837 0.000000 13 H 3.619872 2.426899 0.000000 14 H 5.390924 4.676172 2.456844 0.000000 15 F 6.688418 6.954385 5.689885 3.939275 0.000000 16 F 6.862274 6.869350 5.256161 3.324714 2.166381 17 F 6.961338 6.691793 4.802396 2.491518 2.175806 16 17 16 F 0.000000 17 F 2.167523 0.000000 Stoichiometry C7H6F3N Framework group C1[X(C7H6F3N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877483 0.001546 -0.002875 2 6 0 0.382256 0.001811 -0.032193 3 6 0 -0.323506 1.203173 -0.018183 4 6 0 -1.707664 1.204925 0.001329 5 6 0 -2.423345 -0.000199 0.009529 6 6 0 -1.705943 -1.204443 0.001100 7 6 0 -0.321980 -1.200645 -0.018683 8 1 0 0.215206 -2.140262 -0.032263 9 1 0 -2.241250 -2.147309 0.009866 10 7 0 -3.810297 -0.001287 0.080944 11 1 0 -4.272291 -0.841526 -0.232452 12 1 0 -4.273583 0.838310 -0.232263 13 1 0 -2.244260 2.147050 0.010398 14 1 0 0.212230 2.143540 -0.031176 15 9 0 2.399921 -1.076456 -0.634105 16 9 0 2.375799 -0.025586 1.260175 17 9 0 2.403415 1.098952 -0.592609 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8212529 0.6270373 0.5642190 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 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 616.2318534512 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.18D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/165345/Gau-337693.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000783 0.000583 0.000071 Ang= -0.11 deg. 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. 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) = -624.855298057 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000933252 0.001571541 0.000254254 2 6 0.000304411 -0.000647520 -0.000003684 3 6 -0.000011706 0.000072036 0.000042974 4 6 0.000022322 0.000074304 0.000019151 5 6 0.000029627 -0.000099588 0.000046005 6 6 -0.000020936 0.000093451 -0.000029564 7 6 -0.000057019 0.000048735 -0.000007277 8 1 0.000011395 -0.000019480 -0.000008071 9 1 0.000004067 0.000006681 0.000006941 10 7 -0.000001327 0.000003048 -0.000035691 11 1 -0.000003899 -0.000007584 0.000005986 12 1 0.000004874 -0.000010029 0.000008093 13 1 -0.000001902 0.000010786 0.000013270 14 1 -0.000008586 -0.000019128 -0.000026757 15 9 0.000407566 -0.000307484 -0.000121988 16 9 0.000227041 -0.000446101 -0.000056200 17 9 0.000027327 -0.000323670 -0.000107441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001571541 RMS 0.000300637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000687505 RMS 0.000137308 Search for a local minimum. Step number 3 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 3 DE= -3.38D-05 DEPred=-3.53D-05 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 5.57D-02 DXNew= 8.2875D-01 1.6717D-01 Trust test= 9.57D-01 RLast= 5.57D-02 DXMaxT set to 4.93D-01 ITU= 1 1 0 Eigenvalues --- 0.00827 0.01399 0.01840 0.01958 0.02023 Eigenvalues --- 0.02164 0.02194 0.02202 0.02219 0.02245 Eigenvalues --- 0.02248 0.03930 0.10664 0.12583 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.22004 0.22967 0.24003 0.24948 0.24971 Eigenvalues --- 0.24992 0.25771 0.26899 0.33128 0.35484 Eigenvalues --- 0.35484 0.35707 0.35707 0.42099 0.42626 Eigenvalues --- 0.45906 0.46106 0.46172 0.46174 0.46617 Eigenvalues --- 0.47268 0.47542 0.48349 0.53841 0.54625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.02982060D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93608 0.09768 -0.03376 Iteration 1 RMS(Cart)= 0.00191543 RMS(Int)= 0.00000753 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000714 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82611 0.00001 0.00018 -0.00031 -0.00013 2.82599 R2 2.55880 -0.00042 0.00016 -0.00140 -0.00125 2.55756 R3 2.56638 0.00043 -0.00012 0.00132 0.00120 2.56758 R4 2.55546 -0.00007 -0.00005 -0.00002 -0.00006 2.55539 R5 2.63315 0.00002 0.00003 -0.00003 0.00000 2.63315 R6 2.63346 0.00002 0.00001 0.00002 0.00004 2.63350 R7 2.61594 0.00003 0.00001 0.00004 0.00005 2.61599 R8 2.04534 0.00001 -0.00000 0.00001 0.00001 2.04535 R9 2.64871 -0.00000 -0.00002 0.00003 0.00001 2.64872 R10 2.04895 0.00000 0.00000 0.00001 0.00001 2.04896 R11 2.64895 0.00004 -0.00002 0.00012 0.00010 2.64905 R12 2.62443 -0.00002 0.00002 -0.00007 -0.00005 2.62438 R13 2.61559 0.00001 0.00001 -0.00001 0.00000 2.61559 R14 2.04896 0.00000 -0.00000 0.00000 0.00000 2.04896 R15 2.04548 -0.00001 -0.00000 -0.00001 -0.00001 2.04547 R16 1.90634 0.00000 0.00001 -0.00001 -0.00000 1.90634 R17 1.90633 0.00000 0.00001 -0.00000 0.00000 1.90634 A1 1.95709 0.00069 -0.00003 0.00318 0.00315 1.96024 A2 1.96611 -0.00042 0.00031 -0.00257 -0.00226 1.96385 A3 1.96076 0.00017 -0.00006 0.00052 0.00045 1.96121 A4 1.85051 -0.00005 -0.00002 0.00017 0.00015 1.85067 A5 1.86786 -0.00017 0.00068 -0.00014 0.00054 1.86840 A6 1.85365 -0.00027 -0.00091 -0.00128 -0.00219 1.85145 A7 2.10176 0.00005 0.00006 0.00017 0.00020 2.10195 A8 2.10007 -0.00005 0.00006 -0.00025 -0.00023 2.09984 A9 2.08046 -0.00000 -0.00006 0.00013 0.00005 2.08051 A10 2.10329 0.00002 0.00003 0.00000 0.00004 2.10334 A11 2.09238 -0.00004 0.00002 -0.00021 -0.00020 2.09218 A12 2.08748 0.00002 -0.00005 0.00021 0.00015 2.08763 A13 2.10545 -0.00002 0.00000 -0.00008 -0.00008 2.10538 A14 2.08986 0.00002 0.00001 0.00009 0.00010 2.08996 A15 2.08788 -0.00000 -0.00001 -0.00001 -0.00002 2.08785 A16 2.06837 0.00000 -0.00001 0.00005 0.00003 2.06840 A17 2.10703 -0.00000 0.00001 -0.00001 0.00000 2.10703 A18 2.10685 -0.00000 0.00001 -0.00003 -0.00001 2.10683 A19 2.10535 0.00001 0.00001 0.00002 0.00003 2.10539 A20 2.08787 -0.00001 -0.00001 -0.00005 -0.00006 2.08782 A21 2.08996 0.00000 -0.00000 0.00002 0.00002 2.08998 A22 2.10343 -0.00001 0.00003 -0.00011 -0.00008 2.10335 A23 2.09221 -0.00001 -0.00000 -0.00004 -0.00004 2.09217 A24 2.08751 0.00002 -0.00002 0.00014 0.00012 2.08763 A25 2.02867 0.00001 -0.00001 0.00014 0.00013 2.02879 A26 2.02865 0.00001 -0.00001 0.00015 0.00014 2.02879 A27 1.96757 -0.00000 -0.00003 0.00012 0.00010 1.96767 D1 -2.62804 -0.00006 -0.00055 0.00036 -0.00019 -2.62823 D2 0.55944 -0.00012 0.00028 -0.00083 -0.00055 0.55888 D3 1.56920 -0.00019 -0.00073 -0.00030 -0.00103 1.56817 D4 -1.52651 -0.00024 0.00010 -0.00150 -0.00139 -1.52790 D5 -0.52343 0.00034 0.00027 0.00283 0.00310 -0.52033 D6 2.66404 0.00029 0.00110 0.00164 0.00274 2.66678 D7 -3.10251 -0.00002 0.00097 -0.00045 0.00052 -3.10199 D8 0.04827 -0.00003 0.00077 0.00006 0.00083 0.04910 D9 -0.00629 0.00002 0.00016 0.00072 0.00087 -0.00542 D10 -3.13869 0.00001 -0.00005 0.00123 0.00118 -3.13752 D11 3.10233 0.00003 -0.00092 0.00048 -0.00044 3.10189 D12 -0.04843 0.00004 -0.00079 -0.00002 -0.00081 -0.04924 D13 0.00606 -0.00002 -0.00010 -0.00070 -0.00080 0.00526 D14 3.13849 -0.00002 0.00003 -0.00119 -0.00117 3.13732 D15 0.00182 0.00001 -0.00029 0.00085 0.00056 0.00238 D16 -3.13981 -0.00001 0.00005 -0.00017 -0.00012 -3.13993 D17 3.13424 0.00002 -0.00009 0.00034 0.00026 3.13450 D18 -0.00738 -0.00000 0.00025 -0.00068 -0.00042 -0.00780 D19 0.00290 -0.00004 0.00036 -0.00240 -0.00204 0.00086 D20 3.09814 -0.00002 0.00063 -0.00206 -0.00143 3.09671 D21 -3.13866 -0.00002 0.00002 -0.00138 -0.00136 -3.14002 D22 -0.04342 -0.00001 0.00029 -0.00104 -0.00075 -0.04417 D23 -0.00313 0.00004 -0.00031 0.00243 0.00212 -0.00101 D24 3.13879 0.00002 -0.00001 0.00125 0.00124 3.14004 D25 -3.09837 0.00003 -0.00058 0.00208 0.00150 -3.09687 D26 0.04355 0.00001 -0.00028 0.00091 0.00063 0.04418 D27 2.78403 0.00000 -0.00018 0.00007 -0.00011 2.78392 D28 0.40491 -0.00002 -0.00010 -0.00050 -0.00061 0.40430 D29 -0.40494 0.00001 0.00009 0.00042 0.00051 -0.40442 D30 -2.78406 -0.00000 0.00017 -0.00015 0.00002 -2.78404 D31 -0.00135 -0.00001 0.00018 -0.00090 -0.00072 -0.00207 D32 -3.13381 -0.00002 0.00006 -0.00040 -0.00035 -3.13415 D33 3.13991 0.00001 -0.00012 0.00028 0.00016 3.14007 D34 0.00745 0.00000 -0.00025 0.00078 0.00053 0.00798 Item Value Threshold Converged? Maximum Force 0.000688 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.006381 0.001800 NO RMS Displacement 0.001915 0.001200 NO Predicted change in Energy=-3.999453D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002948 -0.013617 -0.000396 2 6 0 0.000577 0.059122 1.493277 3 6 0 1.202453 0.039526 2.198034 4 6 0 1.205984 0.059597 3.582206 5 6 0 0.002025 0.097075 4.298920 6 6 0 -1.202874 0.112658 3.582633 7 6 0 -1.200834 0.092651 2.198669 8 1 0 -2.140689 0.112128 1.662093 9 1 0 -2.144842 0.140139 4.118886 10 7 0 0.001449 0.063716 5.687282 11 1 0 -0.831048 0.407821 6.141373 12 1 0 0.848434 0.370719 6.141178 13 1 0 2.148499 0.045554 4.118021 14 1 0 2.141959 0.017279 1.661077 15 9 0 -1.066164 0.623894 -0.543391 16 9 0 -0.057136 -1.291418 -0.459053 17 9 0 1.107618 0.532995 -0.544874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495447 0.000000 3 C 2.507770 1.393403 0.000000 4 C 3.781788 2.411770 1.384323 0.000000 5 C 4.300744 2.805900 2.420344 1.401642 0.000000 6 C 3.780723 2.411757 2.776340 2.409443 1.401818 7 C 2.506413 1.393589 2.403874 2.776336 2.420319 8 H 2.711018 2.148564 3.386606 3.858733 3.397692 9 H 4.645411 3.391639 3.860594 3.394489 2.154834 10 N 5.688206 4.194008 3.690238 2.425339 1.388763 11 H 6.211657 4.734764 4.452043 3.289391 2.045777 12 H 6.212206 4.734864 3.972834 2.602494 2.045777 13 H 4.646890 3.391613 2.140419 1.084264 2.154699 14 H 2.713314 2.148354 1.082353 2.137423 3.397631 15 F 1.353400 2.367471 3.606039 4.743590 4.986636 16 F 1.358705 2.374633 3.227706 4.444378 4.956786 17 F 1.352256 2.367310 2.788557 4.155307 4.987455 6 7 8 9 10 6 C 0.000000 7 C 1.384111 0.000000 8 H 2.137281 1.082414 0.000000 9 H 1.084263 2.140244 2.456957 0.000000 10 N 2.425353 3.690088 4.559961 2.659374 0.000000 11 H 2.602408 3.972529 4.676167 2.426553 1.008790 12 H 3.289470 4.451989 5.391097 3.619742 1.008790 13 H 3.394532 3.860591 4.942990 4.294383 2.659461 14 H 3.858676 3.386583 4.283698 4.942933 4.560074 15 F 4.159823 2.796291 2.506126 4.809823 6.346250 16 F 4.429376 3.207363 3.287917 5.231195 6.294224 17 F 4.748829 3.612461 3.949599 5.699430 6.346937 11 12 13 14 15 11 H 0.000000 12 H 1.679891 0.000000 13 H 3.619791 2.426739 0.000000 14 H 5.391135 4.676477 2.457116 0.000000 15 F 6.692386 6.957963 5.691863 3.939507 0.000000 16 F 6.859444 6.866281 5.253754 3.323200 2.166489 17 F 6.962757 6.693042 4.802461 2.490391 2.175682 16 17 16 F 0.000000 17 F 2.166218 0.000000 Stoichiometry C7H6F3N Framework group C1[X(C7H6F3N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877261 0.000631 -0.003727 2 6 0 0.382110 0.001381 -0.033457 3 6 0 -0.323491 1.202849 -0.020233 4 6 0 -1.707672 1.204859 -0.000485 5 6 0 -2.423463 -0.000191 0.009426 6 6 0 -1.706216 -1.204584 -0.000053 7 6 0 -0.322254 -1.201025 -0.019982 8 1 0 0.214868 -2.140665 -0.034054 9 1 0 -2.241705 -2.147345 0.008836 10 7 0 -3.810287 -0.001103 0.082780 11 1 0 -4.272917 -0.841392 -0.229543 12 1 0 -4.274031 0.838499 -0.229734 13 1 0 -2.244194 2.147037 0.008075 14 1 0 0.212553 2.143032 -0.034318 15 9 0 2.403181 -1.076066 -0.632872 16 9 0 2.372592 -0.024796 1.261216 17 9 0 2.404204 1.099200 -0.590306 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8217246 0.6269818 0.5641589 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 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 616.2271667219 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.17D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/165345/Gau-337693.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 0.000141 -0.000035 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.855302341 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258140 0.000645592 0.000008166 2 6 0.000042634 -0.000285959 -0.000026469 3 6 0.000016410 0.000111041 0.000000018 4 6 -0.000009533 -0.000008088 -0.000013802 5 6 0.000002192 -0.000006397 0.000029026 6 6 -0.000014698 -0.000001649 -0.000006823 7 6 -0.000006304 0.000106305 0.000007250 8 1 -0.000006852 -0.000033928 -0.000007769 9 1 0.000002972 0.000001990 0.000006364 10 7 -0.000003989 0.000016717 -0.000031714 11 1 -0.000003197 -0.000005983 0.000004264 12 1 0.000003725 -0.000007535 0.000003907 13 1 -0.000002664 0.000001957 -0.000000604 14 1 -0.000008777 -0.000034418 -0.000006873 15 9 0.000264386 -0.000150798 0.000117536 16 9 -0.000057448 -0.000424406 -0.000062475 17 9 0.000039284 0.000075556 -0.000020002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645592 RMS 0.000132753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000422692 RMS 0.000066173 Search for a local minimum. Step number 4 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 3 4 DE= -4.28D-06 DEPred=-4.00D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.34D-03 DXNew= 8.2875D-01 2.5014D-02 Trust test= 1.07D+00 RLast= 8.34D-03 DXMaxT set to 4.93D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00829 0.01564 0.01840 0.01930 0.02019 Eigenvalues --- 0.02164 0.02179 0.02200 0.02219 0.02245 Eigenvalues --- 0.02269 0.03917 0.10415 0.12476 0.15985 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.22025 0.22968 0.23763 0.24005 0.24972 Eigenvalues --- 0.24992 0.25151 0.26827 0.33239 0.35484 Eigenvalues --- 0.35485 0.35707 0.35713 0.42097 0.42562 Eigenvalues --- 0.42892 0.45959 0.46169 0.46172 0.46178 Eigenvalues --- 0.47244 0.47541 0.48362 0.53869 0.54938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.45833852D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29278 -0.33054 0.02271 0.01504 Iteration 1 RMS(Cart)= 0.00033196 RMS(Int)= 0.00000408 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82599 -0.00005 -0.00000 -0.00020 -0.00020 2.82579 R2 2.55756 -0.00033 -0.00007 -0.00095 -0.00102 2.55654 R3 2.56758 0.00042 0.00007 0.00113 0.00121 2.56879 R4 2.55539 0.00007 -0.00003 0.00018 0.00015 2.55554 R5 2.63315 -0.00002 0.00001 -0.00005 -0.00004 2.63311 R6 2.63350 0.00002 0.00001 0.00004 0.00005 2.63355 R7 2.61599 -0.00000 0.00001 -0.00002 -0.00000 2.61599 R8 2.04535 -0.00000 0.00001 -0.00002 -0.00001 2.04534 R9 2.64872 0.00001 0.00000 0.00002 0.00003 2.64875 R10 2.04896 -0.00000 0.00000 -0.00001 -0.00001 2.04895 R11 2.64905 0.00000 0.00003 -0.00001 0.00002 2.64907 R12 2.62438 -0.00002 -0.00001 -0.00005 -0.00007 2.62431 R13 2.61559 -0.00001 0.00001 -0.00002 -0.00001 2.61558 R14 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R15 2.04547 0.00001 -0.00001 0.00004 0.00003 2.04550 R16 1.90634 0.00000 0.00000 0.00000 0.00001 1.90634 R17 1.90634 0.00000 0.00000 0.00000 0.00001 1.90634 A1 1.96024 0.00004 0.00103 -0.00049 0.00054 1.96078 A2 1.96385 -0.00015 -0.00070 -0.00032 -0.00101 1.96283 A3 1.96121 0.00001 0.00013 0.00005 0.00019 1.96139 A4 1.85067 0.00003 0.00005 -0.00001 0.00004 1.85071 A5 1.86840 -0.00003 -0.00007 0.00018 0.00011 1.86851 A6 1.85145 0.00010 -0.00050 0.00066 0.00015 1.85161 A7 2.10195 0.00002 0.00005 0.00009 0.00016 2.10211 A8 2.09984 -0.00003 -0.00004 -0.00013 -0.00015 2.09969 A9 2.08051 0.00001 0.00001 0.00006 0.00008 2.08059 A10 2.10334 -0.00001 0.00002 -0.00010 -0.00008 2.10325 A11 2.09218 -0.00000 -0.00006 -0.00000 -0.00006 2.09212 A12 2.08763 0.00002 0.00004 0.00010 0.00015 2.08778 A13 2.10538 0.00001 -0.00002 0.00007 0.00004 2.10542 A14 2.08996 -0.00000 0.00004 -0.00004 -0.00001 2.08995 A15 2.08785 -0.00001 -0.00001 -0.00002 -0.00003 2.08782 A16 2.06840 0.00000 0.00001 0.00001 0.00002 2.06842 A17 2.10703 0.00000 -0.00000 0.00002 0.00001 2.10705 A18 2.10683 -0.00001 -0.00000 -0.00003 -0.00003 2.10680 A19 2.10539 -0.00001 0.00001 -0.00006 -0.00005 2.10534 A20 2.08782 -0.00000 -0.00002 -0.00001 -0.00004 2.08778 A21 2.08998 0.00001 0.00001 0.00007 0.00008 2.09007 A22 2.10335 0.00000 -0.00002 0.00002 -0.00001 2.10334 A23 2.09217 -0.00000 -0.00001 -0.00002 -0.00004 2.09213 A24 2.08763 0.00000 0.00003 0.00001 0.00005 2.08768 A25 2.02879 0.00001 0.00003 0.00010 0.00013 2.02893 A26 2.02879 0.00001 0.00004 0.00009 0.00013 2.02892 A27 1.96767 -0.00000 0.00002 0.00007 0.00009 1.96776 D1 -2.62823 0.00001 0.00091 -0.00007 0.00084 -2.62739 D2 0.55888 -0.00004 -0.00109 -0.00055 -0.00164 0.55725 D3 1.56817 0.00004 0.00061 0.00051 0.00112 1.56928 D4 -1.52790 -0.00000 -0.00140 0.00004 -0.00136 -1.52926 D5 -0.52033 0.00001 0.00166 -0.00016 0.00151 -0.51882 D6 2.66678 -0.00003 -0.00034 -0.00063 -0.00097 2.66581 D7 -3.10199 -0.00002 -0.00147 0.00049 -0.00097 -3.10296 D8 0.04910 -0.00004 -0.00178 -0.00014 -0.00191 0.04718 D9 -0.00542 0.00002 0.00051 0.00096 0.00147 -0.00395 D10 -3.13752 -0.00000 0.00020 0.00033 0.00053 -3.13698 D11 3.10189 0.00003 0.00151 -0.00042 0.00108 3.10297 D12 -0.04924 0.00004 0.00178 0.00011 0.00189 -0.04734 D13 0.00526 -0.00002 -0.00047 -0.00089 -0.00137 0.00390 D14 3.13732 -0.00000 -0.00020 -0.00036 -0.00056 3.13676 D15 0.00238 -0.00001 -0.00002 -0.00057 -0.00060 0.00178 D16 -3.13993 -0.00001 -0.00030 -0.00022 -0.00052 -3.14045 D17 3.13450 0.00001 0.00028 0.00006 0.00034 3.13484 D18 -0.00780 0.00001 0.00001 0.00040 0.00041 -0.00739 D19 0.00086 -0.00000 -0.00050 0.00011 -0.00039 0.00047 D20 3.09671 -0.00000 -0.00038 0.00019 -0.00019 3.09652 D21 -3.14002 -0.00000 -0.00022 -0.00024 -0.00046 -3.14049 D22 -0.04417 -0.00000 -0.00010 -0.00016 -0.00026 -0.04443 D23 -0.00101 0.00000 0.00054 -0.00005 0.00049 -0.00052 D24 3.14004 0.00000 0.00019 0.00024 0.00043 3.14046 D25 -3.09687 0.00000 0.00042 -0.00013 0.00029 -3.09658 D26 0.04418 0.00000 0.00007 0.00016 0.00022 0.04440 D27 2.78392 0.00001 -0.00002 0.00010 0.00008 2.78400 D28 0.40430 -0.00001 -0.00014 -0.00025 -0.00039 0.40391 D29 -0.40442 0.00001 0.00011 0.00018 0.00029 -0.40413 D30 -2.78404 -0.00001 -0.00001 -0.00017 -0.00018 -2.78422 D31 -0.00207 0.00001 -0.00006 0.00044 0.00039 -0.00168 D32 -3.13415 -0.00001 -0.00033 -0.00009 -0.00042 -3.13457 D33 3.14007 0.00001 0.00030 0.00016 0.00046 3.14052 D34 0.00798 -0.00001 0.00002 -0.00037 -0.00035 0.00763 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.001627 0.001800 YES RMS Displacement 0.000332 0.001200 YES Predicted change in Energy=-7.269250D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4954 -DE/DX = -0.0001 ! ! R2 R(1,15) 1.3534 -DE/DX = -0.0003 ! ! R3 R(1,16) 1.3587 -DE/DX = 0.0004 ! ! R4 R(1,17) 1.3523 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3934 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3936 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3843 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0824 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4016 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0843 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4018 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3888 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3841 -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) 112.3134 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.5201 -DE/DX = -0.0001 ! ! A3 A(2,1,17) 112.369 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.0353 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.0514 -DE/DX = 0.0 ! ! A6 A(16,1,17) 106.0804 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 120.433 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.3119 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.2045 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5122 -DE/DX = 0.0 ! ! A11 A(2,3,14) 119.873 -DE/DX = 0.0 ! ! A12 A(4,3,14) 119.6125 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6292 -DE/DX = 0.0 ! ! A14 A(3,4,13) 119.7456 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.6252 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.5105 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.7242 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.7126 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.6297 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.6231 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7472 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.5131 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.8724 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6123 -DE/DX = 0.0 ! ! A25 A(5,10,11) 116.2413 -DE/DX = 0.0 ! ! A26 A(5,10,12) 116.2413 -DE/DX = 0.0 ! ! A27 A(11,10,12) 112.7391 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -150.5865 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 32.0217 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 89.8493 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -87.5425 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -29.8127 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 152.7955 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.7309 -DE/DX = 0.0 ! ! D8 D(1,2,3,14) 2.8131 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.3104 -DE/DX = 0.0 ! ! D10 D(7,2,3,14) -179.7664 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 177.7252 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -2.821 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.3015 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.7554 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.1364 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -179.9045 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 179.5938 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) -0.4471 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0491 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 177.4284 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -179.9101 -DE/DX = 0.0 ! ! D22 D(13,4,5,10) -2.5308 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0579 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.9109 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -177.4376 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 2.5312 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 159.5068 -DE/DX = 0.0 ! ! D28 D(4,5,10,12) 23.1649 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) -23.1717 -DE/DX = 0.0 ! ! D30 D(6,5,10,12) -159.5137 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.1186 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -179.5738 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 179.9127 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.4574 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002948 -0.013617 -0.000396 2 6 0 0.000577 0.059122 1.493277 3 6 0 1.202453 0.039526 2.198034 4 6 0 1.205984 0.059597 3.582206 5 6 0 0.002025 0.097075 4.298920 6 6 0 -1.202874 0.112658 3.582633 7 6 0 -1.200834 0.092651 2.198669 8 1 0 -2.140689 0.112128 1.662093 9 1 0 -2.144842 0.140139 4.118886 10 7 0 0.001449 0.063716 5.687282 11 1 0 -0.831048 0.407821 6.141373 12 1 0 0.848434 0.370719 6.141178 13 1 0 2.148499 0.045554 4.118021 14 1 0 2.141959 0.017279 1.661077 15 9 0 -1.066164 0.623894 -0.543391 16 9 0 -0.057136 -1.291418 -0.459053 17 9 0 1.107618 0.532995 -0.544874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495447 0.000000 3 C 2.507770 1.393403 0.000000 4 C 3.781788 2.411770 1.384323 0.000000 5 C 4.300744 2.805900 2.420344 1.401642 0.000000 6 C 3.780723 2.411757 2.776340 2.409443 1.401818 7 C 2.506413 1.393589 2.403874 2.776336 2.420319 8 H 2.711018 2.148564 3.386606 3.858733 3.397692 9 H 4.645411 3.391639 3.860594 3.394489 2.154834 10 N 5.688206 4.194008 3.690238 2.425339 1.388763 11 H 6.211657 4.734764 4.452043 3.289391 2.045777 12 H 6.212206 4.734864 3.972834 2.602494 2.045777 13 H 4.646890 3.391613 2.140419 1.084264 2.154699 14 H 2.713314 2.148354 1.082353 2.137423 3.397631 15 F 1.353400 2.367471 3.606039 4.743590 4.986636 16 F 1.358705 2.374633 3.227706 4.444378 4.956786 17 F 1.352256 2.367310 2.788557 4.155307 4.987455 6 7 8 9 10 6 C 0.000000 7 C 1.384111 0.000000 8 H 2.137281 1.082414 0.000000 9 H 1.084263 2.140244 2.456957 0.000000 10 N 2.425353 3.690088 4.559961 2.659374 0.000000 11 H 2.602408 3.972529 4.676167 2.426553 1.008790 12 H 3.289470 4.451989 5.391097 3.619742 1.008790 13 H 3.394532 3.860591 4.942990 4.294383 2.659461 14 H 3.858676 3.386583 4.283698 4.942933 4.560074 15 F 4.159823 2.796291 2.506126 4.809823 6.346250 16 F 4.429376 3.207363 3.287917 5.231195 6.294224 17 F 4.748829 3.612461 3.949599 5.699430 6.346937 11 12 13 14 15 11 H 0.000000 12 H 1.679891 0.000000 13 H 3.619791 2.426739 0.000000 14 H 5.391135 4.676477 2.457116 0.000000 15 F 6.692386 6.957963 5.691863 3.939507 0.000000 16 F 6.859444 6.866281 5.253754 3.323200 2.166489 17 F 6.962757 6.693042 4.802461 2.490391 2.175682 16 17 16 F 0.000000 17 F 2.166218 0.000000 Stoichiometry C7H6F3N Framework group C1[X(C7H6F3N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877261 0.000631 -0.003727 2 6 0 0.382110 0.001381 -0.033457 3 6 0 -0.323491 1.202849 -0.020233 4 6 0 -1.707672 1.204859 -0.000485 5 6 0 -2.423463 -0.000191 0.009426 6 6 0 -1.706216 -1.204584 -0.000053 7 6 0 -0.322254 -1.201025 -0.019982 8 1 0 0.214868 -2.140665 -0.034054 9 1 0 -2.241705 -2.147345 0.008836 10 7 0 -3.810287 -0.001103 0.082780 11 1 0 -4.272917 -0.841392 -0.229543 12 1 0 -4.274031 0.838499 -0.229734 13 1 0 -2.244194 2.147037 0.008075 14 1 0 0.212553 2.143032 -0.034318 15 9 0 2.403181 -1.076066 -0.632872 16 9 0 2.372592 -0.024796 1.261216 17 9 0 2.404204 1.099200 -0.590306 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8217246 0.6269818 0.5641589 ********************************************************************** 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 -- -24.70688 -24.70638 -24.70098 -14.34179 -10.42197 Alpha occ. eigenvalues -- -10.23641 -10.19531 -10.19480 -10.19448 -10.18643 Alpha occ. eigenvalues -- -10.18636 -1.30921 -1.22393 -1.21787 -0.94551 Alpha occ. eigenvalues -- -0.87085 -0.78002 -0.77010 -0.70053 -0.64233 Alpha occ. eigenvalues -- -0.63234 -0.58973 -0.58928 -0.57452 -0.53809 Alpha occ. eigenvalues -- -0.53474 -0.47315 -0.46968 -0.46440 -0.45541 Alpha occ. eigenvalues -- -0.44563 -0.43617 -0.43024 -0.42166 -0.40816 Alpha occ. eigenvalues -- -0.40599 -0.37782 -0.36593 -0.33770 -0.27569 Alpha occ. eigenvalues -- -0.23311 Alpha virt. eigenvalues -- -0.03112 -0.02806 -0.01265 0.01190 0.01267 Alpha virt. eigenvalues -- 0.03786 0.04109 0.04844 0.05663 0.06877 Alpha virt. eigenvalues -- 0.07258 0.07277 0.08174 0.09789 0.10659 Alpha virt. eigenvalues -- 0.11131 0.11402 0.12239 0.12573 0.13189 Alpha virt. eigenvalues -- 0.13855 0.13982 0.15070 0.15237 0.16022 Alpha virt. eigenvalues -- 0.16266 0.17469 0.18697 0.19195 0.19371 Alpha virt. eigenvalues -- 0.19723 0.19844 0.21144 0.21182 0.21427 Alpha virt. eigenvalues -- 0.21772 0.22591 0.23253 0.23720 0.24467 Alpha virt. eigenvalues -- 0.25079 0.25328 0.25658 0.26367 0.27798 Alpha virt. eigenvalues -- 0.28093 0.28457 0.29857 0.33025 0.33697 Alpha virt. eigenvalues -- 0.34858 0.35506 0.35584 0.36202 0.36631 Alpha virt. eigenvalues -- 0.37563 0.39410 0.40056 0.43810 0.44196 Alpha virt. eigenvalues -- 0.45914 0.46218 0.48402 0.49326 0.50679 Alpha virt. eigenvalues -- 0.50785 0.51121 0.51757 0.52039 0.53420 Alpha virt. eigenvalues -- 0.53947 0.56719 0.57387 0.59714 0.60074 Alpha virt. eigenvalues -- 0.60147 0.62462 0.63304 0.64806 0.65205 Alpha virt. eigenvalues -- 0.65786 0.65806 0.67934 0.68967 0.70270 Alpha virt. eigenvalues -- 0.70741 0.72859 0.73826 0.74780 0.75196 Alpha virt. eigenvalues -- 0.76293 0.77109 0.78590 0.80781 0.81016 Alpha virt. eigenvalues -- 0.82175 0.82598 0.83431 0.84850 0.85388 Alpha virt. eigenvalues -- 0.86056 0.86343 0.89001 0.89781 0.99839 Alpha virt. eigenvalues -- 1.00058 1.02150 1.02899 1.04439 1.08513 Alpha virt. eigenvalues -- 1.11488 1.14766 1.15301 1.17120 1.17689 Alpha virt. eigenvalues -- 1.21192 1.24775 1.25189 1.26757 1.28546 Alpha virt. eigenvalues -- 1.29957 1.30136 1.32570 1.32686 1.34049 Alpha virt. eigenvalues -- 1.35910 1.37577 1.38043 1.39522 1.40721 Alpha virt. eigenvalues -- 1.42656 1.43199 1.44188 1.45355 1.46682 Alpha virt. eigenvalues -- 1.47384 1.48668 1.50354 1.51262 1.52406 Alpha virt. eigenvalues -- 1.53525 1.60113 1.63293 1.63642 1.65673 Alpha virt. eigenvalues -- 1.68773 1.68964 1.74672 1.77276 1.77451 Alpha virt. eigenvalues -- 1.79422 1.84738 1.87440 1.90873 1.96832 Alpha virt. eigenvalues -- 1.97316 1.99297 1.99560 2.01166 2.05211 Alpha virt. eigenvalues -- 2.06363 2.07363 2.08050 2.12147 2.15216 Alpha virt. eigenvalues -- 2.16305 2.17384 2.21573 2.26159 2.26817 Alpha virt. eigenvalues -- 2.28893 2.36703 2.38186 2.41796 2.51077 Alpha virt. eigenvalues -- 2.51633 2.55958 2.58651 2.58743 2.60278 Alpha virt. eigenvalues -- 2.62891 2.63705 2.66881 2.73364 2.73797 Alpha virt. eigenvalues -- 2.75101 2.75112 2.78534 2.79182 2.81707 Alpha virt. eigenvalues -- 2.83458 2.84974 2.87063 2.90530 2.97635 Alpha virt. eigenvalues -- 3.06174 3.06524 3.09363 3.12880 3.13294 Alpha virt. eigenvalues -- 3.13694 3.15478 3.18618 3.21254 3.24173 Alpha virt. eigenvalues -- 3.29080 3.31448 3.33051 3.36715 3.37207 Alpha virt. eigenvalues -- 3.38399 3.39569 3.44156 3.44746 3.45877 Alpha virt. eigenvalues -- 3.46524 3.50199 3.52375 3.53542 3.54338 Alpha virt. eigenvalues -- 3.57008 3.58592 3.59633 3.61418 3.64218 Alpha virt. eigenvalues -- 3.64437 3.66236 3.69679 3.71997 3.76684 Alpha virt. eigenvalues -- 3.79387 3.81530 3.85681 3.90530 3.92870 Alpha virt. eigenvalues -- 3.93641 3.96492 3.96512 4.02159 4.08664 Alpha virt. eigenvalues -- 4.08912 4.17213 4.21939 4.26320 4.35728 Alpha virt. eigenvalues -- 4.52635 4.65991 4.79638 4.81341 4.85533 Alpha virt. eigenvalues -- 4.97120 5.01367 5.04954 5.10972 5.28752 Alpha virt. eigenvalues -- 5.36949 5.39585 6.35416 6.36296 6.39869 Alpha virt. eigenvalues -- 6.41217 6.41929 6.43799 6.47392 6.74557 Alpha virt. eigenvalues -- 6.77011 9.03218 9.03802 9.04913 9.14713 Alpha virt. eigenvalues -- 9.15873 9.16197 9.16545 9.26443 9.27184 Alpha virt. eigenvalues -- 9.43589 9.59943 9.61965 9.67004 9.80395 Alpha virt. eigenvalues -- 9.81744 23.64184 23.87576 24.02050 24.02844 Alpha virt. eigenvalues -- 24.11464 24.12210 24.16938 35.69745 66.83512 Alpha virt. eigenvalues -- 66.85042 66.87484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.921266 -0.428949 -0.020559 0.190941 -0.155379 0.147567 2 C -0.428949 12.969203 -1.483920 -1.225248 -1.532910 -1.243124 3 C -0.020559 -1.483920 17.007281 -0.998336 0.257873 -1.607064 4 C 0.190941 -1.225248 -0.998336 8.607887 0.303630 0.326118 5 C -0.155379 -1.532910 0.257873 0.303630 6.365556 0.326964 6 C 0.147567 -1.243124 -1.607064 0.326118 0.326964 8.624244 7 C -0.208332 -1.238125 -7.063209 -1.529391 0.197561 -0.900350 8 H -0.002388 -0.099694 0.004528 -0.005297 0.036333 -0.043783 9 H 0.000451 0.042175 -0.006364 -0.015241 -0.141886 0.442949 10 N 0.010775 0.022751 0.012286 -0.071870 0.165113 -0.071268 11 H 0.000187 0.002886 -0.006493 0.035182 -0.022432 -0.028926 12 H 0.000177 0.002950 0.002701 -0.028711 -0.022708 0.034993 13 H 0.000362 0.042230 0.015881 0.443731 -0.141922 -0.014914 14 H -0.002713 -0.098431 0.442670 -0.043091 0.036625 -0.005546 15 F 0.169589 -0.050939 0.095134 0.003533 0.010065 0.063478 16 F 0.232366 0.236693 -0.119274 -0.010500 -0.009735 -0.009921 17 F 0.165624 -0.047396 -0.145436 0.062144 0.010130 0.003410 7 8 9 10 11 12 1 C -0.208332 -0.002388 0.000451 0.010775 0.000187 0.000177 2 C -1.238125 -0.099694 0.042175 0.022751 0.002886 0.002950 3 C -7.063209 0.004528 -0.006364 0.012286 -0.006493 0.002701 4 C -1.529391 -0.005297 -0.015241 -0.071870 0.035182 -0.028711 5 C 0.197561 0.036333 -0.141886 0.165113 -0.022432 -0.022708 6 C -0.900350 -0.043783 0.442949 -0.071268 -0.028926 0.034993 7 C 16.786288 0.444917 0.016630 0.013753 0.002520 -0.006504 8 H 0.444917 0.558865 -0.006347 -0.000826 -0.000035 0.000034 9 H 0.016630 -0.006347 0.590402 -0.006757 0.006766 -0.000115 10 N 0.013753 -0.000826 -0.006757 6.690952 0.364710 0.364716 11 H 0.002520 -0.000035 0.006766 0.364710 0.457091 -0.035351 12 H -0.006504 0.000034 -0.000115 0.364716 -0.035351 0.457057 13 H -0.006647 0.000076 -0.000333 -0.006758 -0.000116 0.006771 14 H 0.005390 -0.000340 0.000077 -0.000831 0.000034 -0.000035 15 F -0.134684 0.006861 0.000035 -0.000066 0.000000 -0.000000 16 F -0.125499 0.000959 0.000009 0.000049 0.000001 0.000001 17 F 0.107143 0.000298 0.000023 -0.000063 -0.000000 0.000000 13 14 15 16 17 1 C 0.000362 -0.002713 0.169589 0.232366 0.165624 2 C 0.042230 -0.098431 -0.050939 0.236693 -0.047396 3 C 0.015881 0.442670 0.095134 -0.119274 -0.145436 4 C 0.443731 -0.043091 0.003533 -0.010500 0.062144 5 C -0.141922 0.036625 0.010065 -0.009735 0.010130 6 C -0.014914 -0.005546 0.063478 -0.009921 0.003410 7 C -0.006647 0.005390 -0.134684 -0.125499 0.107143 8 H 0.000076 -0.000340 0.006861 0.000959 0.000298 9 H -0.000333 0.000077 0.000035 0.000009 0.000023 10 N -0.006758 -0.000831 -0.000066 0.000049 -0.000063 11 H -0.000116 0.000034 0.000000 0.000001 -0.000000 12 H 0.006771 -0.000035 -0.000000 0.000001 0.000000 13 H 0.590415 -0.006327 0.000023 0.000010 0.000033 14 H -0.006327 0.558388 0.000294 0.000891 0.006990 15 F 0.000023 0.000294 9.155692 -0.013003 0.009813 16 F 0.000010 0.000891 -0.013003 9.109919 -0.012777 17 F 0.000033 0.006990 0.009813 -0.012777 9.158695 Mulliken charges: 1 1 C 0.979015 2 C 0.129846 3 C -0.387701 4 C -0.045483 5 C 0.317121 6 C -0.044828 7 C -0.361462 8 H 0.105839 9 H 0.077526 10 N -0.486667 11 H 0.223977 12 H 0.224025 13 H 0.077482 14 H 0.105954 15 F -0.315824 16 F -0.280188 17 F -0.318633 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.979015 2 C 0.129846 3 C -0.281747 4 C 0.031999 5 C 0.317121 6 C 0.032698 7 C -0.255623 10 N -0.038665 15 F -0.315824 16 F -0.280188 17 F -0.318633 Electronic spatial extent (au): = 1895.2651 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8013 Y= 0.0053 Z= -0.9279 Tot= 4.8902 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2426 YY= -56.0785 ZZ= -67.3609 XY= 0.0223 XZ= 3.9636 YZ= -0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3181 YY= 3.4821 ZZ= -7.8002 XY= 0.0223 XZ= 3.9636 YZ= -0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3012 YYY= -0.0701 ZZZ= -1.5175 XYY= -0.8343 XXY= 0.0222 XXZ= -18.9233 XZZ= 18.5320 YZZ= 0.0711 YYZ= 0.6509 XYZ= -0.0099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1483.3875 YYYY= -361.1566 ZZZZ= -140.6637 XXXY= 0.1283 XXXZ= 84.4763 YYYX= -0.0620 YYYZ= -0.0011 ZZZX= 0.9302 ZZZY= 0.0064 XXYY= -313.6227 XXZZ= -343.4797 YYZZ= -95.2813 XXYZ= 0.0012 YYXZ= 5.1956 ZZXY= 0.1576 N-N= 6.162271667219D+02 E-N=-2.703214273830D+03 KE= 6.227113777585D+02 B after Tr= -0.000179 0.042460 0.000202 Rot= 0.999993 -0.003685 0.000018 -0.000618 Ang= -0.43 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=1.49544703 B2=1.39340338 B3=1.3843227 B4=1.40164217 B5=1.40181803 B6=1.39358859 B7=1.08241418 B8=1.08426319 B9=1.38876309 B10=1.00878965 B11=1.00878984 B12=1.08426411 B13=1.0823528 B14=1.35340031 B15=1.35870495 B16=1.35225632 A1=120.43296429 A2=120.51223604 A3=120.6291923 A4=118.51052149 A5=119.20451088 A6=119.8724202 A7=119.74718054 A8=120.71264671 A9=116.24132772 A10=116.24126297 A11=119.74560883 A12=119.61249802 A13=112.3133539 A14=112.52006087 A15=112.36895028 D1=-177.73087509 D2=0.13637753 D3=0.04906597 D4=-0.310407 D5=179.75537571 D6=179.91268663 D7=-177.43757157 D8=-23.17174562 D9=-159.51367508 D10=-179.90445683 D11=179.59376567 D12=-150.5865041 D13=89.84931835 D14=-29.81272266 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 2 Cs\\0,1\C,-0.0029480315,-0.0136166158,- 0.0003959667\C,0.0005769586,0.0591223818,1.4932768334\C,1.2024533159,0 .0395258008,2.1980336498\C,1.2059844319,0.0595967739,3.5822063378\C,0. 0020253667,0.0970750357,4.2989201752\C,-1.2028744678,0.1126580501,3.58 26329808\C,-1.200833671,0.092651481,2.1986685304\H,-2.1406889536,0.112 1280677,1.6620931292\H,-2.1448424526,0.1401390694,4.1188864498\N,0.001 4485307,0.0637155536,5.6872824245\H,-0.8310475716,0.4078212875,6.14137 27744\H,0.8484340184,0.3707191612,6.1411781393\H,2.1484989609,0.045554 0559,4.1180214478\H,2.1419585663,0.0172788459,1.6610768992\F,-1.066164 2714,0.6238944564,-0.5433906752\F,-0.0571358547,-1.2914180264,-0.45905 30993\F,1.1076176078,0.5329951836,-0.5448743086\\Version=ES64L-G16RevC .01\State=1-A\HF=-624.8553023\RMSD=4.776e-09\RMSF=1.328e-04\Dipole=0.0 128738,0.4191637,1.8776896\Quadrupole=2.5849639,-5.6181446,3.0331807,- 0.1788526,0.0548541,3.2010326\PG=C01 [X(C7H6F3N1)]\\@ The archive entry for this job was punched. ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 28 minutes 38.3 seconds. Elapsed time: 0 days 0 hours 28 minutes 44.6 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 25 21:25:33 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-1704971/165345/Gau-337693.chk" ---------------------------------------- C7H6NF3 para-trifluoromethylaniline 2 Cs ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0029480315,-0.0136166158,-0.0003959667 C,0,0.0005769586,0.0591223818,1.4932768334 C,0,1.2024533159,0.0395258008,2.1980336498 C,0,1.2059844319,0.0595967739,3.5822063378 C,0,0.0020253667,0.0970750357,4.2989201752 C,0,-1.2028744678,0.1126580501,3.5826329808 C,0,-1.200833671,0.092651481,2.1986685304 H,0,-2.1406889536,0.1121280677,1.6620931292 H,0,-2.1448424526,0.1401390694,4.1188864498 N,0,0.0014485307,0.0637155536,5.6872824245 H,0,-0.8310475716,0.4078212875,6.1413727744 H,0,0.8484340184,0.3707191612,6.1411781393 H,0,2.1484989609,0.0455540559,4.1180214478 H,0,2.1419585663,0.0172788459,1.6610768992 F,0,-1.0661642714,0.6238944564,-0.5433906752 F,0,-0.0571358547,-1.2914180264,-0.4590530993 F,0,1.1076176078,0.5329951836,-0.5448743086 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4954 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.3534 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.3587 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.3523 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3934 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3936 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3843 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0824 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4016 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0843 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4018 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.3888 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3841 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) 112.3134 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 112.5201 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 112.369 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 106.0353 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 107.0514 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 106.0804 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.433 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.3119 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.2045 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.5122 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 119.873 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 119.6125 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.6292 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 119.7456 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 119.6252 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.5105 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.7242 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.7126 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.6297 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.6231 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.7472 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.5131 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.8724 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.6123 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 116.2413 calculate D2E/DX2 analytically ! ! A26 A(5,10,12) 116.2413 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 112.7391 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -150.5865 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,7) 32.0217 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 89.8493 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,7) -87.5425 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -29.8127 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,7) 152.7955 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -177.7309 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,14) 2.8131 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -0.3104 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,14) -179.7664 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 177.7252 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -2.821 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.3015 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.7554 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.1364 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) -179.9045 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) 179.5938 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,13) -0.4471 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0491 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) 177.4284 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) -179.9101 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,10) -2.5308 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.0579 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 179.9109 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) -177.4376 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) 2.5312 calculate D2E/DX2 analytically ! ! D27 D(4,5,10,11) 159.5068 calculate D2E/DX2 analytically ! ! D28 D(4,5,10,12) 23.1649 calculate D2E/DX2 analytically ! ! D29 D(6,5,10,11) -23.1717 calculate D2E/DX2 analytically ! ! D30 D(6,5,10,12) -159.5137 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,2) -0.1186 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) -179.5738 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,2) 179.9127 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,8) 0.4574 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 -0.002948 -0.013617 -0.000396 2 6 0 0.000577 0.059122 1.493277 3 6 0 1.202453 0.039526 2.198034 4 6 0 1.205984 0.059597 3.582206 5 6 0 0.002025 0.097075 4.298920 6 6 0 -1.202874 0.112658 3.582633 7 6 0 -1.200834 0.092651 2.198669 8 1 0 -2.140689 0.112128 1.662093 9 1 0 -2.144842 0.140139 4.118886 10 7 0 0.001449 0.063716 5.687282 11 1 0 -0.831048 0.407821 6.141373 12 1 0 0.848434 0.370719 6.141178 13 1 0 2.148499 0.045554 4.118021 14 1 0 2.141959 0.017279 1.661077 15 9 0 -1.066164 0.623894 -0.543391 16 9 0 -0.057136 -1.291418 -0.459053 17 9 0 1.107618 0.532995 -0.544874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495447 0.000000 3 C 2.507770 1.393403 0.000000 4 C 3.781788 2.411770 1.384323 0.000000 5 C 4.300744 2.805900 2.420344 1.401642 0.000000 6 C 3.780723 2.411757 2.776340 2.409443 1.401818 7 C 2.506413 1.393589 2.403874 2.776336 2.420319 8 H 2.711018 2.148564 3.386606 3.858733 3.397692 9 H 4.645411 3.391639 3.860594 3.394489 2.154834 10 N 5.688206 4.194008 3.690238 2.425339 1.388763 11 H 6.211657 4.734764 4.452043 3.289391 2.045777 12 H 6.212206 4.734864 3.972834 2.602494 2.045777 13 H 4.646890 3.391613 2.140419 1.084264 2.154699 14 H 2.713314 2.148354 1.082353 2.137423 3.397631 15 F 1.353400 2.367471 3.606039 4.743590 4.986636 16 F 1.358705 2.374633 3.227706 4.444378 4.956786 17 F 1.352256 2.367310 2.788557 4.155307 4.987455 6 7 8 9 10 6 C 0.000000 7 C 1.384111 0.000000 8 H 2.137281 1.082414 0.000000 9 H 1.084263 2.140244 2.456957 0.000000 10 N 2.425353 3.690088 4.559961 2.659374 0.000000 11 H 2.602408 3.972529 4.676167 2.426553 1.008790 12 H 3.289470 4.451989 5.391097 3.619742 1.008790 13 H 3.394532 3.860591 4.942990 4.294383 2.659461 14 H 3.858676 3.386583 4.283698 4.942933 4.560074 15 F 4.159823 2.796291 2.506126 4.809823 6.346250 16 F 4.429376 3.207363 3.287917 5.231195 6.294224 17 F 4.748829 3.612461 3.949599 5.699430 6.346937 11 12 13 14 15 11 H 0.000000 12 H 1.679891 0.000000 13 H 3.619791 2.426739 0.000000 14 H 5.391135 4.676477 2.457116 0.000000 15 F 6.692386 6.957963 5.691863 3.939507 0.000000 16 F 6.859444 6.866281 5.253754 3.323200 2.166489 17 F 6.962757 6.693042 4.802461 2.490391 2.175682 16 17 16 F 0.000000 17 F 2.166218 0.000000 Stoichiometry C7H6F3N Framework group C1[X(C7H6F3N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877261 0.000631 -0.003727 2 6 0 0.382110 0.001381 -0.033457 3 6 0 -0.323491 1.202849 -0.020233 4 6 0 -1.707672 1.204859 -0.000485 5 6 0 -2.423463 -0.000191 0.009426 6 6 0 -1.706216 -1.204584 -0.000053 7 6 0 -0.322254 -1.201025 -0.019982 8 1 0 0.214868 -2.140665 -0.034054 9 1 0 -2.241705 -2.147345 0.008836 10 7 0 -3.810287 -0.001103 0.082780 11 1 0 -4.272917 -0.841392 -0.229543 12 1 0 -4.274031 0.838499 -0.229734 13 1 0 -2.244194 2.147037 0.008075 14 1 0 0.212553 2.143032 -0.034318 15 9 0 2.403181 -1.076066 -0.632872 16 9 0 2.372592 -0.024796 1.261216 17 9 0 2.404204 1.099200 -0.590306 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8217246 0.6269818 0.5641589 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 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 616.2271667219 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 333 RedAO= T EigKep= 2.17D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/165345/Gau-337693.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -624.855302341 A.U. after 1 cycles NFock= 1 Conv=0.56D-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 0.17286090D+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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 2.22D-14 1.85D-09 XBig12= 1.54D+02 9.01D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.22D-14 1.85D-09 XBig12= 4.21D+01 1.19D+00. 51 vectors produced by pass 2 Test12= 2.22D-14 1.85D-09 XBig12= 6.17D-01 1.09D-01. 51 vectors produced by pass 3 Test12= 2.22D-14 1.85D-09 XBig12= 4.76D-03 8.82D-03. 51 vectors produced by pass 4 Test12= 2.22D-14 1.85D-09 XBig12= 1.66D-05 5.09D-04. 51 vectors produced by pass 5 Test12= 2.22D-14 1.85D-09 XBig12= 3.59D-08 2.36D-05. 19 vectors produced by pass 6 Test12= 2.22D-14 1.85D-09 XBig12= 5.45D-11 8.78D-07. 3 vectors produced by pass 7 Test12= 2.22D-14 1.85D-09 XBig12= 7.41D-14 3.79D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 328 with 54 vectors. Isotropic polarizability for W= 0.000000 93.96 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 -- -24.70688 -24.70638 -24.70098 -14.34179 -10.42197 Alpha occ. eigenvalues -- -10.23641 -10.19531 -10.19480 -10.19448 -10.18643 Alpha occ. eigenvalues -- -10.18636 -1.30921 -1.22393 -1.21787 -0.94551 Alpha occ. eigenvalues -- -0.87085 -0.78002 -0.77010 -0.70053 -0.64233 Alpha occ. eigenvalues -- -0.63234 -0.58973 -0.58928 -0.57452 -0.53809 Alpha occ. eigenvalues -- -0.53474 -0.47315 -0.46968 -0.46440 -0.45541 Alpha occ. eigenvalues -- -0.44563 -0.43617 -0.43024 -0.42166 -0.40816 Alpha occ. eigenvalues -- -0.40599 -0.37782 -0.36593 -0.33770 -0.27569 Alpha occ. eigenvalues -- -0.23311 Alpha virt. eigenvalues -- -0.03112 -0.02806 -0.01265 0.01190 0.01267 Alpha virt. eigenvalues -- 0.03786 0.04109 0.04844 0.05663 0.06877 Alpha virt. eigenvalues -- 0.07258 0.07277 0.08174 0.09789 0.10659 Alpha virt. eigenvalues -- 0.11131 0.11402 0.12239 0.12573 0.13189 Alpha virt. eigenvalues -- 0.13855 0.13982 0.15070 0.15237 0.16022 Alpha virt. eigenvalues -- 0.16266 0.17469 0.18697 0.19195 0.19371 Alpha virt. eigenvalues -- 0.19723 0.19844 0.21144 0.21182 0.21427 Alpha virt. eigenvalues -- 0.21772 0.22591 0.23253 0.23720 0.24467 Alpha virt. eigenvalues -- 0.25079 0.25328 0.25658 0.26367 0.27798 Alpha virt. eigenvalues -- 0.28093 0.28457 0.29857 0.33025 0.33697 Alpha virt. eigenvalues -- 0.34858 0.35506 0.35584 0.36202 0.36631 Alpha virt. eigenvalues -- 0.37563 0.39410 0.40056 0.43810 0.44196 Alpha virt. eigenvalues -- 0.45914 0.46218 0.48402 0.49326 0.50679 Alpha virt. eigenvalues -- 0.50785 0.51121 0.51757 0.52039 0.53420 Alpha virt. eigenvalues -- 0.53947 0.56719 0.57387 0.59714 0.60074 Alpha virt. eigenvalues -- 0.60147 0.62462 0.63304 0.64806 0.65205 Alpha virt. eigenvalues -- 0.65786 0.65806 0.67934 0.68967 0.70270 Alpha virt. eigenvalues -- 0.70741 0.72859 0.73826 0.74780 0.75196 Alpha virt. eigenvalues -- 0.76293 0.77109 0.78590 0.80781 0.81016 Alpha virt. eigenvalues -- 0.82175 0.82598 0.83431 0.84850 0.85388 Alpha virt. eigenvalues -- 0.86056 0.86343 0.89001 0.89781 0.99839 Alpha virt. eigenvalues -- 1.00058 1.02150 1.02899 1.04439 1.08513 Alpha virt. eigenvalues -- 1.11488 1.14766 1.15301 1.17120 1.17689 Alpha virt. eigenvalues -- 1.21192 1.24775 1.25189 1.26757 1.28546 Alpha virt. eigenvalues -- 1.29957 1.30136 1.32570 1.32686 1.34049 Alpha virt. eigenvalues -- 1.35910 1.37577 1.38043 1.39522 1.40721 Alpha virt. eigenvalues -- 1.42656 1.43199 1.44188 1.45355 1.46682 Alpha virt. eigenvalues -- 1.47384 1.48668 1.50354 1.51262 1.52406 Alpha virt. eigenvalues -- 1.53525 1.60113 1.63293 1.63642 1.65673 Alpha virt. eigenvalues -- 1.68773 1.68964 1.74672 1.77276 1.77451 Alpha virt. eigenvalues -- 1.79422 1.84738 1.87440 1.90873 1.96832 Alpha virt. eigenvalues -- 1.97316 1.99297 1.99560 2.01166 2.05211 Alpha virt. eigenvalues -- 2.06363 2.07363 2.08050 2.12147 2.15216 Alpha virt. eigenvalues -- 2.16305 2.17384 2.21573 2.26159 2.26817 Alpha virt. eigenvalues -- 2.28893 2.36703 2.38186 2.41796 2.51077 Alpha virt. eigenvalues -- 2.51633 2.55958 2.58651 2.58743 2.60278 Alpha virt. eigenvalues -- 2.62891 2.63705 2.66881 2.73364 2.73797 Alpha virt. eigenvalues -- 2.75101 2.75112 2.78534 2.79182 2.81707 Alpha virt. eigenvalues -- 2.83458 2.84974 2.87063 2.90530 2.97635 Alpha virt. eigenvalues -- 3.06174 3.06524 3.09363 3.12880 3.13294 Alpha virt. eigenvalues -- 3.13694 3.15478 3.18618 3.21254 3.24173 Alpha virt. eigenvalues -- 3.29080 3.31448 3.33051 3.36715 3.37207 Alpha virt. eigenvalues -- 3.38399 3.39569 3.44156 3.44746 3.45877 Alpha virt. eigenvalues -- 3.46524 3.50199 3.52375 3.53542 3.54338 Alpha virt. eigenvalues -- 3.57008 3.58592 3.59633 3.61418 3.64218 Alpha virt. eigenvalues -- 3.64437 3.66236 3.69679 3.71997 3.76684 Alpha virt. eigenvalues -- 3.79387 3.81530 3.85681 3.90530 3.92870 Alpha virt. eigenvalues -- 3.93641 3.96492 3.96512 4.02159 4.08664 Alpha virt. eigenvalues -- 4.08912 4.17213 4.21939 4.26320 4.35728 Alpha virt. eigenvalues -- 4.52635 4.65991 4.79638 4.81341 4.85533 Alpha virt. eigenvalues -- 4.97120 5.01367 5.04954 5.10972 5.28752 Alpha virt. eigenvalues -- 5.36949 5.39585 6.35416 6.36296 6.39869 Alpha virt. eigenvalues -- 6.41217 6.41929 6.43799 6.47392 6.74557 Alpha virt. eigenvalues -- 6.77011 9.03218 9.03802 9.04913 9.14713 Alpha virt. eigenvalues -- 9.15873 9.16197 9.16545 9.26443 9.27184 Alpha virt. eigenvalues -- 9.43589 9.59943 9.61965 9.67004 9.80395 Alpha virt. eigenvalues -- 9.81744 23.64184 23.87576 24.02050 24.02844 Alpha virt. eigenvalues -- 24.11464 24.12210 24.16938 35.69745 66.83512 Alpha virt. eigenvalues -- 66.85042 66.87484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.921267 -0.428949 -0.020559 0.190941 -0.155379 0.147567 2 C -0.428949 12.969204 -1.483921 -1.225248 -1.532910 -1.243124 3 C -0.020559 -1.483921 17.007283 -0.998336 0.257873 -1.607064 4 C 0.190941 -1.225248 -0.998336 8.607888 0.303630 0.326118 5 C -0.155379 -1.532910 0.257873 0.303630 6.365556 0.326964 6 C 0.147567 -1.243124 -1.607064 0.326118 0.326964 8.624244 7 C -0.208332 -1.238125 -7.063210 -1.529391 0.197561 -0.900350 8 H -0.002388 -0.099694 0.004528 -0.005297 0.036333 -0.043783 9 H 0.000451 0.042175 -0.006364 -0.015241 -0.141886 0.442949 10 N 0.010775 0.022751 0.012286 -0.071870 0.165113 -0.071267 11 H 0.000187 0.002886 -0.006493 0.035182 -0.022432 -0.028926 12 H 0.000177 0.002950 0.002701 -0.028711 -0.022708 0.034993 13 H 0.000362 0.042230 0.015881 0.443731 -0.141922 -0.014914 14 H -0.002713 -0.098431 0.442670 -0.043091 0.036625 -0.005546 15 F 0.169589 -0.050939 0.095134 0.003533 0.010065 0.063478 16 F 0.232366 0.236693 -0.119274 -0.010500 -0.009735 -0.009921 17 F 0.165624 -0.047396 -0.145436 0.062144 0.010130 0.003410 7 8 9 10 11 12 1 C -0.208332 -0.002388 0.000451 0.010775 0.000187 0.000177 2 C -1.238125 -0.099694 0.042175 0.022751 0.002886 0.002950 3 C -7.063210 0.004528 -0.006364 0.012286 -0.006493 0.002701 4 C -1.529391 -0.005297 -0.015241 -0.071870 0.035182 -0.028711 5 C 0.197561 0.036333 -0.141886 0.165113 -0.022432 -0.022708 6 C -0.900350 -0.043783 0.442949 -0.071267 -0.028926 0.034993 7 C 16.786289 0.444917 0.016630 0.013753 0.002520 -0.006504 8 H 0.444917 0.558865 -0.006347 -0.000826 -0.000035 0.000034 9 H 0.016630 -0.006347 0.590402 -0.006757 0.006766 -0.000115 10 N 0.013753 -0.000826 -0.006757 6.690952 0.364710 0.364716 11 H 0.002520 -0.000035 0.006766 0.364710 0.457092 -0.035351 12 H -0.006504 0.000034 -0.000115 0.364716 -0.035351 0.457057 13 H -0.006647 0.000076 -0.000333 -0.006758 -0.000116 0.006771 14 H 0.005390 -0.000340 0.000077 -0.000831 0.000034 -0.000035 15 F -0.134684 0.006861 0.000035 -0.000066 0.000000 -0.000000 16 F -0.125499 0.000959 0.000009 0.000049 0.000001 0.000001 17 F 0.107143 0.000298 0.000023 -0.000063 -0.000000 0.000000 13 14 15 16 17 1 C 0.000362 -0.002713 0.169589 0.232366 0.165624 2 C 0.042230 -0.098431 -0.050939 0.236693 -0.047396 3 C 0.015881 0.442670 0.095134 -0.119274 -0.145436 4 C 0.443731 -0.043091 0.003533 -0.010500 0.062144 5 C -0.141922 0.036625 0.010065 -0.009735 0.010130 6 C -0.014914 -0.005546 0.063478 -0.009921 0.003410 7 C -0.006647 0.005390 -0.134684 -0.125499 0.107143 8 H 0.000076 -0.000340 0.006861 0.000959 0.000298 9 H -0.000333 0.000077 0.000035 0.000009 0.000023 10 N -0.006758 -0.000831 -0.000066 0.000049 -0.000063 11 H -0.000116 0.000034 0.000000 0.000001 -0.000000 12 H 0.006771 -0.000035 -0.000000 0.000001 0.000000 13 H 0.590415 -0.006327 0.000023 0.000010 0.000033 14 H -0.006327 0.558388 0.000294 0.000891 0.006990 15 F 0.000023 0.000294 9.155692 -0.013003 0.009813 16 F 0.000010 0.000891 -0.013003 9.109919 -0.012777 17 F 0.000033 0.006990 0.009813 -0.012777 9.158694 Mulliken charges: 1 1 C 0.979014 2 C 0.129846 3 C -0.387701 4 C -0.045483 5 C 0.317121 6 C -0.044828 7 C -0.361462 8 H 0.105839 9 H 0.077526 10 N -0.486667 11 H 0.223977 12 H 0.224025 13 H 0.077482 14 H 0.105954 15 F -0.315823 16 F -0.280188 17 F -0.318632 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.979014 2 C 0.129846 3 C -0.281747 4 C 0.031999 5 C 0.317121 6 C 0.032698 7 C -0.255623 10 N -0.038665 15 F -0.315823 16 F -0.280188 17 F -0.318632 APT charges: 1 1 C 1.835950 2 C -0.350287 3 C 0.114632 4 C -0.195127 5 C 0.604663 6 C -0.194711 7 C 0.114711 8 H 0.062859 9 H 0.029769 10 N -0.713576 11 H 0.191479 12 H 0.191466 13 H 0.029767 14 H 0.063398 15 F -0.577708 16 F -0.632153 17 F -0.575133 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.835950 2 C -0.350287 3 C 0.178030 4 C -0.165360 5 C 0.604663 6 C -0.164942 7 C 0.177570 10 N -0.330631 15 F -0.577708 16 F -0.632153 17 F -0.575133 Electronic spatial extent (au): = 1895.2651 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8013 Y= 0.0053 Z= -0.9279 Tot= 4.8902 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2426 YY= -56.0785 ZZ= -67.3609 XY= 0.0223 XZ= 3.9636 YZ= -0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3181 YY= 3.4821 ZZ= -7.8002 XY= 0.0223 XZ= 3.9636 YZ= -0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3012 YYY= -0.0701 ZZZ= -1.5175 XYY= -0.8343 XXY= 0.0222 XXZ= -18.9233 XZZ= 18.5320 YZZ= 0.0711 YYZ= 0.6509 XYZ= -0.0099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1483.3876 YYYY= -361.1566 ZZZZ= -140.6637 XXXY= 0.1283 XXXZ= 84.4762 YYYX= -0.0620 YYYZ= -0.0011 ZZZX= 0.9302 ZZZY= 0.0064 XXYY= -313.6227 XXZZ= -343.4797 YYZZ= -95.2813 XXYZ= 0.0012 YYXZ= 5.1956 ZZXY= 0.1576 N-N= 6.162271667219D+02 E-N=-2.703214270709D+03 KE= 6.227113762852D+02 Exact polarizability: 128.227 -0.013 94.371 -0.501 -0.004 59.290 Approx polarizability: 189.527 -0.010 157.064 -2.071 -0.009 90.951 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.8254 -2.9544 0.0005 0.0009 0.0014 1.1358 Low frequencies --- 5.0979 92.5233 177.3792 Diagonal vibrational polarizability: 42.2630221 103.1783120 25.4560718 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 -- 4.8967 92.5232 177.3791 Red. masses -- 5.8833 6.6120 7.3841 Frc consts -- 0.0001 0.0333 0.1369 IR Inten -- 0.0832 0.5807 0.0916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.00 0.05 -0.00 2 6 -0.00 -0.02 -0.00 0.00 0.00 -0.24 0.00 0.25 -0.00 3 6 0.01 -0.01 0.22 0.00 0.00 -0.22 -0.10 0.19 0.02 4 6 0.01 -0.00 0.22 0.01 0.00 -0.10 -0.12 0.04 0.02 5 6 0.00 0.00 0.00 0.01 -0.00 0.05 0.00 -0.03 0.00 6 6 -0.01 -0.00 -0.22 0.01 -0.00 -0.10 0.12 0.04 -0.01 7 6 -0.01 -0.01 -0.22 0.00 -0.00 -0.22 0.10 0.19 -0.01 8 1 -0.02 -0.02 -0.39 0.01 0.00 -0.26 0.19 0.25 -0.03 9 1 -0.02 0.00 -0.39 0.01 -0.00 -0.05 0.21 -0.01 -0.02 10 7 0.00 0.00 0.00 0.02 -0.00 0.36 0.00 -0.25 -0.00 11 1 -0.01 0.07 -0.15 -0.05 -0.00 0.47 0.15 -0.33 -0.01 12 1 0.01 0.07 0.15 -0.05 0.00 0.47 -0.15 -0.33 0.00 13 1 0.02 0.00 0.39 0.01 0.00 -0.05 -0.21 -0.01 0.02 14 1 0.02 -0.02 0.38 0.00 -0.00 -0.26 -0.19 0.25 0.03 15 9 0.01 -0.11 0.19 0.12 0.00 0.09 -0.29 -0.11 0.01 16 9 -0.00 0.24 0.00 -0.25 -0.00 0.08 -0.01 -0.07 0.00 17 9 -0.01 -0.10 -0.20 0.11 0.00 0.09 0.29 -0.10 -0.01 4 5 6 A A A Frequencies -- 224.2667 311.2489 322.5822 Red. masses -- 6.1633 9.8735 1.0399 Frc consts -- 0.1826 0.5636 0.0638 IR Inten -- 3.0115 2.5474 16.1196 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.13 0.17 -0.00 -0.02 -0.00 -0.01 0.00 2 6 -0.00 0.00 0.20 0.01 0.00 -0.04 -0.00 -0.00 0.00 3 6 -0.02 -0.00 -0.04 -0.16 -0.05 -0.01 0.00 0.00 0.01 4 6 -0.02 -0.00 -0.26 -0.20 -0.05 0.03 0.00 0.02 0.02 5 6 -0.03 -0.00 -0.14 -0.30 0.00 0.03 0.00 0.02 0.00 6 6 -0.02 0.00 -0.26 -0.20 0.06 0.03 -0.00 0.02 -0.02 7 6 -0.02 0.00 -0.04 -0.16 0.06 -0.01 -0.00 0.00 -0.01 8 1 -0.02 0.00 -0.07 -0.25 0.00 -0.02 -0.01 -0.00 -0.03 9 1 -0.02 -0.00 -0.37 -0.12 0.01 0.05 -0.01 0.02 -0.08 10 7 -0.00 -0.00 0.22 -0.34 -0.00 -0.01 0.00 0.01 -0.00 11 1 -0.11 -0.01 0.39 -0.31 -0.01 -0.04 0.06 -0.26 0.65 12 1 -0.11 0.00 0.39 -0.32 -0.01 -0.06 -0.06 -0.26 -0.65 13 1 -0.02 0.00 -0.37 -0.13 -0.01 0.05 0.01 0.02 0.08 14 1 -0.02 0.00 -0.06 -0.25 0.00 -0.02 0.01 -0.00 0.03 15 9 -0.12 -0.02 0.04 0.31 0.03 0.02 0.01 -0.00 0.00 16 9 0.30 0.00 0.02 0.24 -0.00 -0.04 -0.00 -0.01 -0.00 17 9 -0.11 0.01 0.04 0.30 -0.03 0.02 -0.02 -0.00 -0.00 7 8 9 A A A Frequencies -- 359.0049 402.8728 416.8715 Red. masses -- 5.0705 6.6651 3.1301 Frc consts -- 0.3850 0.6374 0.3205 IR Inten -- 0.8510 7.1814 0.7997 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 -0.01 -0.00 0.03 -0.00 0.01 0.00 2 6 0.00 -0.05 -0.00 -0.00 -0.00 -0.22 -0.00 0.06 -0.00 3 6 -0.03 -0.09 0.02 -0.00 0.00 -0.23 -0.04 0.05 -0.20 4 6 0.01 -0.17 -0.01 0.00 0.00 0.12 -0.03 -0.05 0.20 5 6 -0.00 -0.15 0.00 0.01 0.00 0.22 0.00 -0.07 0.00 6 6 -0.01 -0.17 0.01 0.00 -0.00 0.14 0.03 -0.05 -0.19 7 6 0.03 -0.09 -0.02 -0.00 -0.00 -0.25 0.04 0.05 0.19 8 1 0.06 -0.07 -0.05 -0.01 -0.00 -0.42 0.10 0.08 0.41 9 1 0.04 -0.20 -0.01 -0.00 0.00 0.16 0.09 -0.08 -0.40 10 7 -0.00 0.26 -0.00 -0.01 -0.00 -0.09 -0.00 0.08 -0.00 11 1 -0.32 0.32 0.32 0.12 0.01 -0.32 -0.12 0.15 -0.02 12 1 0.31 0.32 -0.32 0.11 -0.02 -0.32 0.13 0.15 0.01 13 1 -0.04 -0.20 0.01 0.00 0.00 0.12 -0.09 -0.08 0.40 14 1 -0.06 -0.07 0.05 -0.00 -0.00 -0.38 -0.10 0.07 -0.43 15 9 -0.19 0.04 -0.07 -0.12 -0.12 0.15 0.03 -0.01 0.04 16 9 -0.00 0.14 0.00 0.22 0.01 -0.05 0.01 -0.07 -0.00 17 9 0.20 0.03 0.07 -0.11 0.12 0.16 -0.04 0.00 -0.04 10 11 12 A A A Frequencies -- 426.9158 497.3776 536.4569 Red. masses -- 4.0611 2.3301 1.9331 Frc consts -- 0.4361 0.3396 0.3278 IR Inten -- 0.7924 136.5257 235.5109 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.06 -0.02 -0.00 0.04 2 6 0.00 -0.14 -0.00 0.00 0.00 0.13 -0.02 0.00 0.03 3 6 0.09 -0.11 -0.12 0.01 0.00 -0.07 -0.02 0.01 -0.05 4 6 0.07 0.09 0.11 0.01 -0.01 -0.01 -0.01 0.02 0.04 5 6 0.00 0.13 0.00 0.01 -0.00 0.17 -0.00 -0.00 0.08 6 6 -0.07 0.09 -0.11 0.01 0.01 -0.01 -0.01 -0.02 0.04 7 6 -0.08 -0.11 0.11 0.01 -0.00 -0.07 -0.02 -0.01 -0.05 8 1 -0.20 -0.18 0.26 0.01 0.00 -0.31 -0.02 -0.00 -0.18 9 1 -0.20 0.16 -0.21 0.00 0.01 -0.26 -0.03 -0.01 -0.07 10 7 -0.00 -0.15 -0.00 -0.05 0.00 0.04 0.09 0.00 -0.15 11 1 0.24 -0.23 -0.13 0.18 0.06 -0.50 -0.19 -0.10 0.62 12 1 -0.24 -0.23 0.12 0.18 -0.06 -0.50 -0.19 0.10 0.62 13 1 0.20 0.16 0.21 0.00 -0.01 -0.26 -0.03 0.01 -0.07 14 1 0.20 -0.18 -0.27 0.01 -0.00 -0.31 -0.02 0.00 -0.18 15 9 -0.10 0.01 -0.09 0.00 0.09 -0.06 0.00 0.07 -0.03 16 9 -0.00 0.16 0.00 -0.01 -0.00 0.09 0.02 -0.00 0.06 17 9 0.10 0.01 0.09 -0.00 -0.09 -0.07 0.00 -0.07 -0.03 13 14 15 A A A Frequencies -- 569.4733 588.4719 609.6342 Red. masses -- 11.8732 3.4991 5.4440 Frc consts -- 2.2686 0.7139 1.1921 IR Inten -- 0.3150 7.7760 7.2533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.26 -0.00 0.00 -0.00 0.10 -0.12 0.00 -0.00 2 6 -0.00 0.13 0.00 0.01 0.00 -0.20 -0.24 -0.00 -0.02 3 6 -0.04 0.20 -0.01 0.01 -0.00 -0.05 -0.14 0.12 0.01 4 6 -0.05 -0.02 0.00 0.01 -0.01 0.05 -0.10 0.14 -0.01 5 6 0.00 -0.08 -0.00 -0.01 -0.00 -0.18 0.18 -0.00 -0.03 6 6 0.05 -0.02 -0.00 0.01 0.01 0.05 -0.10 -0.14 -0.01 7 6 0.04 0.20 0.01 0.01 0.01 -0.05 -0.14 -0.12 0.01 8 1 0.16 0.27 -0.00 0.01 0.00 0.31 -0.03 -0.05 0.08 9 1 0.19 -0.10 -0.02 0.02 0.01 0.55 -0.30 -0.02 0.08 10 7 0.00 0.02 0.00 -0.03 0.00 0.06 0.25 0.00 0.06 11 1 -0.10 0.07 0.01 0.01 0.03 -0.12 0.37 0.05 -0.27 12 1 0.11 0.07 -0.02 0.01 -0.03 -0.12 0.37 -0.05 -0.27 13 1 -0.19 -0.10 0.02 0.02 -0.01 0.55 -0.30 0.02 0.08 14 1 -0.16 0.27 0.00 0.01 0.00 0.30 -0.03 0.05 0.07 15 9 0.17 -0.22 -0.33 -0.05 0.12 -0.05 0.08 0.10 0.06 16 9 0.00 0.34 0.01 0.09 -0.01 0.17 0.08 0.00 -0.11 17 9 -0.17 -0.25 0.32 -0.05 -0.12 -0.06 0.08 -0.10 0.05 16 17 18 A A A Frequencies -- 655.3491 746.2271 747.9107 Red. masses -- 7.0193 9.4731 3.9134 Frc consts -- 1.7762 3.1080 1.2897 IR Inten -- 1.2931 0.0297 3.7667 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.22 0.00 -0.00 0.04 0.00 -0.00 2 6 0.00 0.11 0.00 0.00 0.00 -0.11 -0.01 0.00 0.31 3 6 0.30 0.21 -0.01 -0.14 0.02 0.05 -0.02 0.01 -0.14 4 6 0.29 -0.19 -0.00 -0.14 0.06 -0.05 -0.02 0.01 0.13 5 6 -0.00 -0.11 0.00 0.07 0.00 0.10 0.02 -0.00 -0.26 6 6 -0.29 -0.19 0.00 -0.14 -0.06 -0.06 -0.02 -0.01 0.13 7 6 -0.30 0.21 0.01 -0.14 -0.02 0.05 -0.02 -0.01 -0.14 8 1 -0.21 0.26 0.01 -0.20 -0.05 0.18 -0.02 -0.01 -0.40 9 1 -0.19 -0.25 0.01 -0.27 0.01 -0.10 -0.04 0.00 0.46 10 7 -0.00 -0.08 -0.00 0.19 0.00 -0.00 0.02 -0.00 0.04 11 1 0.07 -0.12 0.00 0.25 0.01 -0.09 0.01 0.02 -0.02 12 1 -0.07 -0.12 -0.00 0.25 -0.01 -0.09 0.01 -0.02 -0.02 13 1 0.19 -0.25 -0.01 -0.27 -0.01 -0.10 -0.04 -0.00 0.46 14 1 0.21 0.26 -0.01 -0.20 0.05 0.18 -0.02 0.01 -0.40 15 9 -0.01 0.03 0.03 0.01 -0.27 -0.17 0.03 -0.07 -0.03 16 9 -0.00 -0.01 -0.00 0.03 -0.01 0.35 -0.04 0.00 -0.00 17 9 0.01 0.04 -0.02 0.02 0.28 -0.16 0.02 0.07 -0.02 19 20 21 A A A Frequencies -- 822.1684 839.7518 848.0255 Red. masses -- 1.2575 2.2349 3.4718 Frc consts -- 0.5008 0.9286 1.4710 IR Inten -- 0.2785 47.4773 24.6314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 -0.01 2 6 -0.00 -0.00 -0.00 0.04 -0.00 0.10 0.07 -0.00 -0.07 3 6 0.00 -0.00 -0.06 -0.04 -0.10 -0.05 -0.09 -0.18 0.04 4 6 -0.00 0.00 -0.09 -0.01 -0.09 -0.10 -0.02 -0.16 0.09 5 6 -0.00 0.00 0.00 -0.00 -0.00 0.15 0.01 -0.00 -0.13 6 6 0.00 0.00 0.09 -0.01 0.09 -0.10 -0.02 0.16 0.09 7 6 -0.00 -0.00 0.06 -0.04 0.10 -0.05 -0.09 0.18 0.04 8 1 -0.01 0.00 -0.38 -0.13 0.05 0.33 -0.27 0.09 -0.27 9 1 -0.01 0.00 -0.58 0.03 0.07 0.55 0.02 0.14 -0.42 10 7 -0.00 -0.01 -0.00 0.08 0.00 -0.04 0.17 0.00 0.04 11 1 -0.01 0.02 -0.05 0.11 -0.02 -0.01 0.20 0.02 -0.06 12 1 0.01 0.02 0.05 0.11 0.02 -0.01 0.20 -0.02 -0.06 13 1 0.01 0.00 0.58 0.03 -0.07 0.55 0.02 -0.14 -0.42 14 1 0.01 0.00 0.38 -0.12 -0.05 0.32 -0.27 -0.09 -0.26 15 9 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 0.04 0.02 16 9 0.00 -0.00 -0.00 -0.02 0.00 -0.04 0.00 0.00 -0.02 17 9 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.04 0.02 22 23 24 A A A Frequencies -- 961.7532 968.4925 1026.9484 Red. masses -- 1.3752 1.3495 3.5653 Frc consts -- 0.7495 0.7458 2.2153 IR Inten -- 6.6109 0.1577 17.8628 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.00 0.01 0.00 -0.09 0.00 -0.01 2 6 -0.00 0.00 0.05 -0.00 0.00 -0.00 -0.11 0.00 0.00 3 6 -0.00 -0.00 -0.10 -0.00 -0.00 -0.10 0.03 0.19 -0.00 4 6 0.00 -0.00 0.07 0.00 -0.00 0.07 0.06 -0.25 -0.00 5 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 0.00 0.00 0.07 -0.00 -0.00 -0.07 0.06 0.25 -0.00 7 6 -0.00 0.00 -0.10 0.00 -0.00 0.10 0.03 -0.19 -0.00 8 1 0.00 -0.01 0.59 0.00 0.01 -0.58 -0.20 -0.32 0.01 9 1 -0.00 -0.00 -0.37 -0.00 0.00 0.38 -0.25 0.43 0.00 10 7 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 11 1 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.01 0.03 12 1 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.03 13 1 -0.00 0.00 -0.36 0.00 0.00 -0.38 -0.25 -0.43 0.00 14 1 0.00 0.01 0.59 -0.00 0.01 0.58 -0.20 0.32 0.01 15 9 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.01 16 9 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 0.02 -0.00 0.03 17 9 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.01 25 26 27 A A A Frequencies -- 1073.9628 1074.7194 1092.8239 Red. masses -- 3.7074 1.7794 9.5744 Frc consts -- 2.5194 1.2109 6.7370 IR Inten -- 141.2422 48.7468 237.4484 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.06 0.15 0.06 0.11 0.04 -0.13 0.02 0.74 2 6 0.23 -0.03 -0.03 0.05 0.06 -0.01 -0.17 -0.00 -0.12 3 6 0.04 0.13 0.00 -0.04 -0.01 0.01 -0.01 -0.06 0.03 4 6 -0.10 0.06 0.00 0.01 -0.07 -0.00 0.05 -0.03 -0.00 5 6 0.00 -0.05 -0.00 0.00 0.10 -0.00 0.00 -0.01 -0.00 6 6 -0.07 0.01 -0.00 -0.05 -0.09 0.01 0.05 0.04 -0.00 7 6 -0.00 -0.09 0.01 0.04 -0.06 -0.00 -0.01 0.06 0.03 8 1 -0.39 -0.33 -0.04 0.20 0.02 0.00 0.19 0.19 -0.14 9 1 -0.29 0.14 0.02 -0.18 -0.02 -0.02 0.17 -0.02 0.03 10 7 0.02 -0.04 -0.00 0.00 0.09 -0.00 -0.01 -0.01 -0.00 11 1 -0.25 0.09 0.07 0.57 -0.18 -0.12 -0.06 0.01 0.02 12 1 0.28 0.08 -0.05 -0.56 -0.18 0.12 0.04 0.02 -0.00 13 1 -0.39 -0.09 -0.00 0.02 -0.07 0.02 0.18 0.04 0.02 14 1 -0.14 0.25 -0.03 -0.32 0.15 -0.02 0.23 -0.20 -0.15 15 9 -0.06 0.06 0.02 0.00 -0.02 -0.01 0.08 -0.11 -0.12 16 9 -0.07 0.01 -0.11 -0.02 -0.01 -0.03 -0.05 0.00 -0.18 17 9 -0.05 -0.03 0.01 -0.03 -0.04 0.01 0.07 0.10 -0.11 28 29 30 A A A Frequencies -- 1125.9976 1163.8725 1207.3326 Red. masses -- 3.4290 1.4157 1.1372 Frc consts -- 2.5615 1.1299 0.9767 IR Inten -- 164.0819 11.0264 67.6799 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.40 -0.01 0.00 -0.12 0.00 0.03 0.00 -0.01 2 6 0.01 0.04 0.00 -0.00 0.01 -0.00 -0.02 0.00 0.00 3 6 0.00 -0.03 0.01 -0.07 -0.01 0.00 0.04 -0.04 -0.00 4 6 0.05 0.03 0.00 0.07 -0.00 -0.00 -0.04 -0.02 0.00 5 6 -0.00 -0.04 -0.00 0.00 -0.00 0.00 0.03 0.00 0.00 6 6 -0.05 0.03 -0.00 -0.06 -0.00 0.00 -0.04 0.02 0.00 7 6 -0.00 -0.03 -0.01 0.07 -0.01 -0.00 0.04 0.04 -0.00 8 1 0.03 -0.01 0.02 0.40 0.18 -0.00 0.43 0.26 0.00 9 1 -0.33 0.18 0.01 -0.47 0.22 0.00 -0.43 0.24 0.00 10 7 0.00 -0.09 0.00 -0.00 -0.03 -0.00 -0.01 -0.00 -0.00 11 1 -0.48 0.14 0.11 -0.15 0.04 0.03 -0.03 0.00 0.02 12 1 0.48 0.14 -0.11 0.15 0.04 -0.03 -0.03 -0.00 0.02 13 1 0.32 0.18 -0.01 0.47 0.22 -0.00 -0.43 -0.24 0.00 14 1 -0.05 0.00 -0.02 -0.40 0.17 0.00 0.43 -0.26 -0.00 15 9 0.04 -0.09 -0.04 -0.01 0.03 0.01 -0.00 0.00 0.00 16 9 0.00 -0.03 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 17 9 -0.04 -0.10 0.04 0.01 0.03 -0.01 -0.00 -0.00 0.00 31 32 33 A A A Frequencies -- 1308.4362 1324.0686 1341.3245 Red. masses -- 5.2368 3.4864 2.7990 Frc consts -- 5.2823 3.6012 2.9670 IR Inten -- 291.2660 215.6689 15.0807 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.01 0.33 0.00 -0.02 0.00 -0.07 0.00 2 6 -0.17 -0.00 -0.00 -0.25 -0.00 -0.00 -0.00 0.29 -0.00 3 6 -0.13 -0.08 0.00 -0.03 0.06 0.00 0.06 -0.07 -0.00 4 6 0.14 0.01 -0.01 0.01 -0.07 0.00 -0.12 -0.10 0.00 5 6 0.42 -0.00 0.01 -0.13 -0.00 -0.00 0.00 0.10 0.00 6 6 0.14 -0.01 -0.01 0.01 0.07 0.00 0.12 -0.10 -0.00 7 6 -0.13 0.08 0.00 -0.03 -0.06 0.00 -0.06 -0.07 0.00 8 1 -0.35 -0.03 0.00 0.36 0.15 -0.01 -0.37 -0.25 0.00 9 1 -0.12 0.16 0.01 0.44 -0.17 -0.01 -0.40 0.20 0.01 10 7 -0.21 0.00 -0.01 0.07 0.00 -0.00 -0.00 -0.01 -0.00 11 1 -0.37 0.05 0.06 0.13 -0.03 0.01 -0.10 0.03 0.03 12 1 -0.38 -0.05 0.06 0.13 0.03 0.01 0.10 0.03 -0.03 13 1 -0.12 -0.16 0.01 0.44 0.17 -0.01 0.41 0.20 -0.01 14 1 -0.35 0.03 0.00 0.35 -0.15 -0.01 0.38 -0.25 -0.00 15 9 -0.02 0.01 0.01 -0.04 0.03 0.02 0.01 0.01 0.00 16 9 -0.01 0.00 -0.01 -0.03 0.00 -0.02 -0.00 0.01 -0.00 17 9 -0.02 -0.02 0.01 -0.04 -0.03 0.02 -0.01 0.01 -0.00 34 35 36 A A A Frequencies -- 1362.8768 1472.4579 1557.9292 Red. masses -- 1.8059 2.9365 2.6353 Frc consts -- 1.9764 3.7512 3.7686 IR Inten -- 0.6677 7.3344 30.0532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 -0.00 -0.04 0.00 -0.06 -0.00 -0.00 2 6 -0.00 0.02 -0.00 0.00 0.16 -0.00 0.17 0.00 0.00 3 6 0.12 -0.06 -0.00 -0.15 -0.05 0.00 -0.09 0.10 0.00 4 6 -0.05 -0.02 0.00 0.19 -0.00 -0.00 -0.10 -0.09 0.00 5 6 0.00 0.17 -0.00 -0.00 0.15 -0.00 0.19 -0.00 0.00 6 6 0.05 -0.02 -0.00 -0.19 -0.00 0.00 -0.10 0.10 0.00 7 6 -0.12 -0.06 0.00 0.15 -0.05 -0.00 -0.09 -0.10 0.00 8 1 0.46 0.27 -0.00 -0.18 -0.26 -0.00 0.41 0.18 -0.00 9 1 0.29 -0.16 -0.00 0.37 -0.34 -0.00 0.42 -0.18 -0.00 10 7 -0.00 -0.05 -0.00 0.00 -0.06 0.00 -0.04 0.00 -0.00 11 1 -0.25 0.07 0.06 -0.23 0.05 0.04 -0.12 0.04 0.01 12 1 0.25 0.07 -0.06 0.23 0.05 -0.04 -0.12 -0.04 0.01 13 1 -0.29 -0.16 0.00 -0.37 -0.34 0.00 0.42 0.18 -0.00 14 1 -0.46 0.27 0.00 0.18 -0.26 0.00 0.41 -0.18 -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 37 38 39 A A A Frequencies -- 1618.6442 1651.6699 1665.0217 Red. masses -- 6.1416 2.0594 1.7615 Frc consts -- 9.4805 3.3101 2.8772 IR Inten -- 8.9367 20.1878 212.0430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 2 6 0.00 -0.33 0.00 0.10 -0.00 0.00 -0.06 0.00 -0.00 3 6 -0.11 0.21 0.00 -0.14 0.04 0.00 0.10 -0.03 -0.00 4 6 -0.07 -0.21 0.00 0.13 0.03 -0.00 -0.10 -0.02 0.00 5 6 0.00 0.38 -0.00 -0.07 0.00 -0.01 0.10 0.00 -0.01 6 6 0.07 -0.21 -0.00 0.13 -0.03 -0.00 -0.10 0.02 0.00 7 6 0.11 0.20 -0.00 -0.14 -0.04 0.00 0.10 0.03 -0.00 8 1 -0.34 -0.04 0.00 0.15 0.13 -0.00 -0.11 -0.09 -0.00 9 1 -0.27 -0.03 0.00 -0.12 0.11 0.00 0.08 -0.09 -0.00 10 7 -0.00 -0.06 0.00 -0.07 -0.00 -0.01 -0.10 -0.00 -0.02 11 1 -0.27 0.07 0.06 0.49 -0.35 0.14 0.50 -0.39 0.18 12 1 0.26 0.07 -0.06 0.49 0.35 0.14 0.50 0.39 0.18 13 1 0.27 -0.03 -0.00 -0.12 -0.11 0.00 0.08 0.09 -0.00 14 1 0.34 -0.04 -0.00 0.15 -0.13 -0.00 -0.11 0.09 -0.00 15 9 -0.01 -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 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 41 42 A A A Frequencies -- 3162.8038 3163.1750 3193.8352 Red. masses -- 1.0891 1.0890 1.0923 Frc consts -- 6.4186 6.4196 6.5645 IR Inten -- 8.0661 13.6062 4.2045 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 0.01 -0.00 0.01 0.01 -0.00 -0.02 -0.03 0.00 4 6 0.03 -0.05 -0.00 0.03 -0.05 -0.00 0.00 -0.01 -0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 6 -0.03 -0.05 0.00 0.03 0.05 -0.00 -0.01 -0.02 0.00 7 6 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.04 -0.07 -0.00 8 1 0.08 -0.14 -0.00 -0.09 0.16 0.00 -0.44 0.77 0.01 9 1 0.35 0.62 -0.01 -0.32 -0.56 0.01 0.11 0.18 -0.00 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 -0.32 0.57 0.01 -0.35 0.62 0.01 -0.04 0.06 0.00 14 1 -0.07 -0.13 0.00 -0.09 -0.17 0.00 0.19 0.34 -0.01 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 -- 3194.8453 3568.3715 3666.3920 Red. masses -- 1.0930 1.0471 1.0997 Frc consts -- 6.5732 7.8555 8.7096 IR Inten -- 0.6395 32.5734 21.9336 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 -0.04 -0.07 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 7 6 -0.02 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 1 0.19 -0.33 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 -0.06 -0.10 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 7 -0.00 -0.00 0.00 -0.05 -0.00 -0.03 0.00 -0.08 0.00 11 1 -0.00 -0.00 -0.00 0.32 0.60 0.20 0.33 0.59 0.22 12 1 -0.00 0.00 -0.00 0.32 -0.60 0.20 -0.33 0.59 -0.22 13 1 -0.11 0.19 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 14 1 0.44 0.77 -0.01 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 -- 639.588003 2878.458713 3198.994401 X 0.999996 0.000007 0.002666 Y -0.000007 1.000000 -0.000029 Z -0.002666 0.000029 0.999996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13542 0.03009 0.02708 Rotational constants (GHZ): 2.82172 0.62698 0.56416 Zero-point vibrational energy 317890.6 (Joules/Mol) 75.97768 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 7.05 133.12 255.21 322.67 447.82 (Kelvin) 464.12 516.53 579.64 599.79 614.24 715.62 771.84 819.35 846.68 877.13 942.90 1073.65 1076.08 1182.92 1208.22 1220.12 1383.75 1393.44 1477.55 1545.19 1546.28 1572.33 1620.06 1674.55 1737.08 1882.55 1905.04 1929.87 1960.88 2118.54 2241.51 2328.87 2376.38 2395.59 4550.57 4551.10 4595.22 4596.67 5134.09 5275.12 Zero-point correction= 0.121078 (Hartree/Particle) Thermal correction to Energy= 0.130512 Thermal correction to Enthalpy= 0.131456 Thermal correction to Gibbs Free Energy= 0.083965 Sum of electronic and zero-point Energies= -624.734224 Sum of electronic and thermal Energies= -624.724791 Sum of electronic and thermal Enthalpies= -624.723846 Sum of electronic and thermal Free Energies= -624.771338 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.897 36.065 99.954 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.138 Rotational 0.889 2.981 30.155 Vibrational 80.120 30.103 28.660 Vibration 1 0.593 1.987 9.430 Vibration 2 0.602 1.955 3.606 Vibration 3 0.628 1.870 2.356 Vibration 4 0.649 1.804 1.924 Vibration 5 0.700 1.652 1.356 Vibration 6 0.708 1.630 1.297 Vibration 7 0.734 1.557 1.126 Vibration 8 0.768 1.464 0.952 Vibration 9 0.780 1.434 0.903 Vibration 10 0.789 1.412 0.869 Vibration 11 0.853 1.256 0.665 Vibration 12 0.891 1.169 0.573 Vibration 13 0.926 1.097 0.505 Vibration 14 0.946 1.056 0.470 Vibration 15 0.969 1.011 0.433 Q Log10(Q) Ln(Q) Total Bot 0.239289D-38 -38.621077 -88.928317 Total V=0 0.117748D+18 17.070955 39.307326 Vib (Bot) 0.342897D-52 -52.464836 -120.804749 Vib (Bot) 1 0.423182D+02 1.626527 3.745217 Vib (Bot) 2 0.222121D+01 0.346589 0.798051 Vib (Bot) 3 0.113334D+01 0.054360 0.125169 Vib (Bot) 4 0.880411D+00 -0.055315 -0.127367 Vib (Bot) 5 0.607088D+00 -0.216748 -0.499082 Vib (Bot) 6 0.581840D+00 -0.235196 -0.541560 Vib (Bot) 7 0.510889D+00 -0.291673 -0.671603 Vib (Bot) 8 0.441481D+00 -0.355088 -0.817621 Vib (Bot) 9 0.422212D+00 -0.374470 -0.862248 Vib (Bot) 10 0.409113D+00 -0.388156 -0.893763 Vib (Bot) 11 0.331207D+00 -0.479900 -1.105012 Vib (Bot) 12 0.296324D+00 -0.528233 -1.216302 Vib (Bot) 13 0.270399D+00 -0.567994 -1.307856 Vib (Bot) 14 0.256745D+00 -0.590499 -1.359673 Vib (Bot) 15 0.242503D+00 -0.615283 -1.416742 Vib (V=0) 0.168732D+04 3.227196 7.430895 Vib (V=0) 1 0.428211D+02 1.631658 3.757032 Vib (V=0) 2 0.277679D+01 0.443543 1.021295 Vib (V=0) 3 0.173873D+01 0.240233 0.553157 Vib (V=0) 4 0.151248D+01 0.179691 0.413753 Vib (V=0) 5 0.128648D+01 0.109404 0.251912 Vib (V=0) 6 0.126716D+01 0.102832 0.236780 Vib (V=0) 7 0.121485D+01 0.084522 0.194619 Vib (V=0) 8 0.116701D+01 0.067075 0.154447 Vib (V=0) 9 0.115442D+01 0.062363 0.143596 Vib (V=0) 10 0.114604D+01 0.059202 0.136317 Vib (V=0) 11 0.109975D+01 0.041293 0.095081 Vib (V=0) 12 0.108121D+01 0.033911 0.078083 Vib (V=0) 13 0.106843D+01 0.028747 0.066193 Vib (V=0) 14 0.106207D+01 0.026151 0.060216 Vib (V=0) 15 0.105570D+01 0.023542 0.054208 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.803296D+08 7.904876 18.201649 Rotational 0.868725D+06 5.938882 13.674782 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258118 0.000645627 0.000008174 2 6 0.000042651 -0.000285956 -0.000026401 3 6 0.000016385 0.000111049 0.000000018 4 6 -0.000009501 -0.000008098 -0.000013854 5 6 0.000002220 -0.000006397 0.000029012 6 6 -0.000014724 -0.000001645 -0.000006824 7 6 -0.000006262 0.000106298 0.000007185 8 1 -0.000006852 -0.000033927 -0.000007765 9 1 0.000002949 0.000001990 0.000006378 10 7 -0.000003988 0.000016709 -0.000031692 11 1 -0.000003211 -0.000005978 0.000004271 12 1 0.000003734 -0.000007532 0.000003912 13 1 -0.000002673 0.000001958 -0.000000603 14 1 -0.000008808 -0.000034415 -0.000006855 15 9 0.000264373 -0.000150796 0.000117531 16 9 -0.000057452 -0.000424438 -0.000062487 17 9 0.000039276 0.000075551 -0.000019998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645627 RMS 0.000132756 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000422727 RMS 0.000066175 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 --- 0.00008 0.00551 0.01299 0.01367 0.01517 Eigenvalues --- 0.01700 0.01922 0.02139 0.02285 0.02721 Eigenvalues --- 0.02820 0.02916 0.11384 0.11611 0.11982 Eigenvalues --- 0.12000 0.12670 0.12790 0.13013 0.14388 Eigenvalues --- 0.17950 0.19292 0.19455 0.19918 0.21436 Eigenvalues --- 0.23109 0.24646 0.25780 0.30712 0.32267 Eigenvalues --- 0.33820 0.35187 0.35240 0.35814 0.35987 Eigenvalues --- 0.36556 0.40920 0.41251 0.44361 0.45605 Eigenvalues --- 0.46641 0.46877 0.47046 0.50153 0.51183 Angle between quadratic step and forces= 84.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00684299 RMS(Int)= 0.00004047 Iteration 2 RMS(Cart)= 0.00004313 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82599 -0.00005 0.00000 -0.00018 -0.00018 2.82580 R2 2.55756 -0.00033 0.00000 -0.00165 -0.00165 2.55590 R3 2.56758 0.00042 0.00000 0.00169 0.00169 2.56927 R4 2.55539 0.00007 0.00000 0.00037 0.00037 2.55577 R5 2.63315 -0.00002 0.00000 0.00013 0.00013 2.63328 R6 2.63350 0.00002 0.00000 -0.00013 -0.00013 2.63337 R7 2.61599 -0.00000 0.00000 -0.00018 -0.00018 2.61581 R8 2.04535 -0.00000 0.00000 0.00005 0.00005 2.04540 R9 2.64872 0.00001 0.00000 0.00016 0.00016 2.64888 R10 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R11 2.64905 0.00000 0.00000 -0.00010 -0.00010 2.64895 R12 2.62438 -0.00002 0.00000 -0.00015 -0.00015 2.62423 R13 2.61559 -0.00001 0.00000 0.00014 0.00014 2.61573 R14 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R15 2.04547 0.00001 0.00000 -0.00004 -0.00004 2.04543 R16 1.90634 0.00000 0.00000 -0.00002 -0.00002 1.90632 R17 1.90634 0.00000 0.00000 -0.00002 -0.00002 1.90632 A1 1.96024 0.00004 0.00000 0.00080 0.00080 1.96104 A2 1.96385 -0.00015 0.00000 -0.00088 -0.00088 1.96296 A3 1.96121 0.00001 0.00000 -0.00006 -0.00006 1.96115 A4 1.85067 0.00003 0.00000 0.00033 0.00033 1.85099 A5 1.86840 -0.00003 0.00000 0.00012 0.00012 1.86852 A6 1.85145 0.00010 0.00000 -0.00030 -0.00030 1.85116 A7 2.10195 0.00002 0.00000 -0.00079 -0.00079 2.10116 A8 2.09984 -0.00003 0.00000 0.00086 0.00085 2.10069 A9 2.08051 0.00001 0.00000 0.00005 0.00005 2.08056 A10 2.10334 -0.00001 0.00000 -0.00003 -0.00003 2.10331 A11 2.09218 -0.00000 0.00000 -0.00004 -0.00004 2.09214 A12 2.08763 0.00002 0.00000 0.00007 0.00007 2.08771 A13 2.10538 0.00001 0.00000 0.00002 0.00002 2.10539 A14 2.08996 -0.00000 0.00000 0.00004 0.00004 2.09000 A15 2.08785 -0.00001 0.00000 -0.00006 -0.00006 2.08780 A16 2.06840 0.00000 0.00000 0.00000 0.00000 2.06840 A17 2.10703 0.00000 0.00000 -0.00008 -0.00008 2.10696 A18 2.10683 -0.00001 0.00000 0.00008 0.00008 2.10691 A19 2.10539 -0.00001 0.00000 -0.00001 -0.00001 2.10538 A20 2.08782 -0.00000 0.00000 -0.00003 -0.00003 2.08779 A21 2.08998 0.00001 0.00000 0.00004 0.00004 2.09002 A22 2.10335 0.00000 0.00000 -0.00002 -0.00002 2.10333 A23 2.09217 -0.00000 0.00000 -0.00003 -0.00003 2.09214 A24 2.08763 0.00000 0.00000 0.00006 0.00006 2.08769 A25 2.02879 0.00001 0.00000 0.00026 0.00026 2.02905 A26 2.02879 0.00001 0.00000 0.00026 0.00026 2.02905 A27 1.96767 -0.00000 0.00000 0.00025 0.00025 1.96792 D1 -2.62823 0.00001 0.00000 -0.01450 -0.01450 -2.64273 D2 0.55888 -0.00004 0.00000 -0.01744 -0.01744 0.54145 D3 1.56817 0.00004 0.00000 -0.01486 -0.01486 1.55331 D4 -1.52790 -0.00000 0.00000 -0.01780 -0.01780 -1.54571 D5 -0.52033 0.00001 0.00000 -0.01381 -0.01381 -0.53414 D6 2.66678 -0.00003 0.00000 -0.01675 -0.01675 2.65004 D7 -3.10199 -0.00002 0.00000 -0.00182 -0.00182 -3.10381 D8 0.04910 -0.00004 0.00000 -0.00273 -0.00273 0.04637 D9 -0.00542 0.00002 0.00000 0.00111 0.00111 -0.00430 D10 -3.13752 -0.00000 0.00000 0.00020 0.00020 -3.13732 D11 3.10189 0.00003 0.00000 0.00191 0.00191 3.10380 D12 -0.04924 0.00004 0.00000 0.00285 0.00285 -0.04638 D13 0.00526 -0.00002 0.00000 -0.00098 -0.00098 0.00429 D14 3.13732 -0.00000 0.00000 -0.00003 -0.00003 3.13729 D15 0.00238 -0.00001 0.00000 -0.00067 -0.00067 0.00171 D16 -3.13993 -0.00001 0.00000 -0.00045 -0.00045 -3.14037 D17 3.13450 0.00001 0.00000 0.00024 0.00024 3.13475 D18 -0.00780 0.00001 0.00000 0.00046 0.00046 -0.00734 D19 0.00086 -0.00000 0.00000 0.00007 0.00007 0.00093 D20 3.09671 -0.00000 0.00000 0.00011 0.00011 3.09682 D21 -3.14002 -0.00000 0.00000 -0.00015 -0.00015 -3.14018 D22 -0.04417 -0.00000 0.00000 -0.00011 -0.00011 -0.04428 D23 -0.00101 0.00000 0.00000 0.00007 0.00007 -0.00094 D24 3.14004 0.00000 0.00000 0.00013 0.00013 3.14017 D25 -3.09687 0.00000 0.00000 0.00003 0.00003 -3.09684 D26 0.04418 0.00000 0.00000 0.00010 0.00010 0.04427 D27 2.78392 0.00001 0.00000 0.00054 0.00054 2.78446 D28 0.40430 -0.00001 0.00000 -0.00053 -0.00053 0.40378 D29 -0.40442 0.00001 0.00000 0.00058 0.00058 -0.40385 D30 -2.78404 -0.00001 0.00000 -0.00049 -0.00049 -2.78453 D31 -0.00207 0.00001 0.00000 0.00039 0.00039 -0.00168 D32 -3.13415 -0.00001 0.00000 -0.00055 -0.00055 -3.13470 D33 3.14007 0.00001 0.00000 0.00033 0.00033 3.14040 D34 0.00798 -0.00001 0.00000 -0.00061 -0.00061 0.00737 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.033614 0.001800 NO RMS Displacement 0.006844 0.001200 NO Predicted change in Energy=-1.042279D-06 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4954 -DE/DX = -0.0001 ! ! R2 R(1,15) 1.3525 -DE/DX = -0.0003 ! ! R3 R(1,16) 1.3596 -DE/DX = 0.0004 ! ! R4 R(1,17) 1.3525 -DE/DX = 0.0001 ! ! 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) 1.4018 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3887 -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) 112.3592 -DE/DX = 0.0 ! ! A2 A(2,1,16) 112.4695 -DE/DX = -0.0001 ! ! A3 A(2,1,17) 112.3654 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.054 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.0583 -DE/DX = 0.0 ! ! A6 A(16,1,17) 106.0634 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 120.3877 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.3608 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.2071 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5108 -DE/DX = 0.0 ! ! A11 A(2,3,14) 119.8707 -DE/DX = 0.0 ! ! A12 A(4,3,14) 119.6167 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6301 -DE/DX = 0.0 ! ! A14 A(3,4,13) 119.7479 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.6219 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.5105 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.7197 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.7172 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.6291 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.6216 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7493 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.5118 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.8708 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6156 -DE/DX = 0.0 ! ! A25 A(5,10,11) 116.2563 -DE/DX = 0.0 ! ! A26 A(5,10,12) 116.2562 -DE/DX = 0.0 ! ! A27 A(11,10,12) 112.7537 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -151.4171 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 31.0226 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 88.9979 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -88.5625 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -30.6038 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) 151.8359 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.835 -DE/DX = 0.0 ! ! D8 D(1,2,3,14) 2.6567 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.2466 -DE/DX = 0.0 ! ! D10 D(7,2,3,14) -179.7549 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 177.8346 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -2.6576 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.2456 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.7534 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0982 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -179.93 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 179.6077 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) -0.4204 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.053 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 177.4347 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -179.9188 -DE/DX = 0.0 ! ! D22 D(13,4,5,10) -2.5372 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0541 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.9184 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -177.4358 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 2.5367 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 159.5377 -DE/DX = 0.0 ! ! D28 D(4,5,10,12) 23.1347 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) -23.1387 -DE/DX = 0.0 ! ! D30 D(6,5,10,12) -159.5417 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.0961 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -179.6051 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 179.9315 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.4224 -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 0.192395D+01 0.489019D+01 0.163119D+02 x 0.128748D-01 0.327244D-01 0.109157D+00 y 0.419164D+00 0.106541D+01 0.355382D+01 z 0.187769D+01 0.477261D+01 0.159197D+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 0.939627D+02 0.139238D+02 0.154924D+02 aniso 0.597104D+02 0.884817D+01 0.984492D+01 xx 0.943538D+02 0.139818D+02 0.155568D+02 yx -0.772667D+00 -0.114497D+00 -0.127396D+00 yy 0.593356D+02 0.879263D+01 0.978312D+01 zx 0.725410D-01 0.107495D-01 0.119604D-01 zy 0.148375D+01 0.219869D+00 0.244637D+00 zz 0.128199D+03 0.189971D+02 0.211371D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00554685 -0.02494642 -0.00637363 6 -0.01787580 -0.50575380 2.77838225 6 2.24440501 -0.83372633 4.08528795 6 2.23354579 -1.36658893 6.64641021 6 -0.05067120 -1.59086484 7.96844266 6 -2.31851402 -1.26554330 6.63858096 6 -2.29712837 -0.73265542 4.07793972 1 -4.06639895 -0.47451120 3.08447318 1 -4.10535484 -1.43432573 7.62698949 7 -0.06927163 -2.22399007 10.51524198 1 -1.64864772 -1.77513693 11.48385933 1 1.52509478 -1.84582713 11.48946346 1 4.00784354 -1.61440197 7.64074536 1 4.02659364 -0.65499756 3.09770612 9 -2.00871112 1.37587324 -0.75878937 9 -0.10036296 -2.19272757 -1.37903639 9 2.09919369 1.20580474 -0.77146045 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.192395D+01 0.489019D+01 0.163119D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.192395D+01 0.489019D+01 0.163119D+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 0.939627D+02 0.139238D+02 0.154924D+02 aniso 0.597104D+02 0.884817D+01 0.984492D+01 xx 0.943555D+02 0.139820D+02 0.155571D+02 yx -0.704784D+00 -0.104438D+00 -0.116203D+00 yy 0.619744D+02 0.918366D+01 0.102182D+02 zx -0.316179D+00 -0.468530D-01 -0.521310D-01 zy -0.133046D+02 -0.197154D+01 -0.219363D+01 zz 0.125558D+03 0.186058D+02 0.207017D+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 2 Cs\\0,1\C,-0.00 29480315,-0.0136166158,-0.0003959667\C,0.0005769586,0.0591223818,1.493 2768334\C,1.2024533159,0.0395258008,2.1980336498\C,1.2059844319,0.0595 967739,3.5822063378\C,0.0020253667,0.0970750357,4.2989201752\C,-1.2028 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IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 58 minutes 1.7 seconds. Elapsed time: 0 days 0 hours 58 minutes 15.1 seconds. File lengths (MBytes): RWF= 179 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 25 22:23:48 2024.