Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/442735/Gau-2580.inp" -scrdir="/scratch/webmo-13362/442735/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2581. 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). 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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 17-Jan-2020 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ------------------------------- C5H10F2 R,S 2,4-difluoropentane ------------------------------- 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 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 F 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 3 B11 2 A10 1 D9 0 F 2 B12 1 A11 3 D10 0 H 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.53405 B2 1.5385 B3 1.5385 B4 1.53405 B5 1.11456 B6 1.11431 B7 1.11424 B8 1.39546 B9 1.11619 B10 1.11573 B11 1.11543 B12 1.39546 B13 1.11619 B14 1.11456 B15 1.11424 B16 1.11431 A1 111.96354 A2 114.05581 A3 111.96354 A4 110.97081 A5 111.1536 A6 111.16441 A7 109.01697 A8 109.70328 A9 108.27816 A10 109.48308 A11 107.43932 A12 109.33338 A13 110.97081 A14 111.16441 A15 111.1536 D1 -175.86453 D2 175.86453 D3 179.12496 D4 -61.13476 D5 59.13452 D6 -65.39779 D7 54.29076 D8 -55.25709 D9 61.0859 D10 119.66728 D11 -121.78625 D12 -179.12496 D13 -59.13452 D14 61.13476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.534 estimate D2E/DX2 ! ! R2 R(1,15) 1.1146 estimate D2E/DX2 ! ! R3 R(1,16) 1.1142 estimate D2E/DX2 ! ! R4 R(1,17) 1.1143 estimate D2E/DX2 ! ! R5 R(2,3) 1.5385 estimate D2E/DX2 ! ! R6 R(2,13) 1.3955 estimate D2E/DX2 ! ! R7 R(2,14) 1.1162 estimate D2E/DX2 ! ! R8 R(3,4) 1.5385 estimate D2E/DX2 ! ! R9 R(3,11) 1.1157 estimate D2E/DX2 ! ! R10 R(3,12) 1.1154 estimate D2E/DX2 ! ! R11 R(4,5) 1.534 estimate D2E/DX2 ! ! R12 R(4,9) 1.3955 estimate D2E/DX2 ! ! R13 R(4,10) 1.1162 estimate D2E/DX2 ! ! R14 R(5,6) 1.1146 estimate D2E/DX2 ! ! R15 R(5,7) 1.1143 estimate D2E/DX2 ! ! R16 R(5,8) 1.1142 estimate D2E/DX2 ! ! A1 A(2,1,15) 110.9708 estimate D2E/DX2 ! ! A2 A(2,1,16) 111.1644 estimate D2E/DX2 ! ! A3 A(2,1,17) 111.1536 estimate D2E/DX2 ! ! A4 A(15,1,16) 107.8212 estimate D2E/DX2 ! ! A5 A(15,1,17) 107.6286 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.9447 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.9635 estimate D2E/DX2 ! ! A8 A(1,2,13) 107.4393 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.3334 estimate D2E/DX2 ! ! A10 A(3,2,13) 109.017 estimate D2E/DX2 ! ! A11 A(3,2,14) 109.7033 estimate D2E/DX2 ! ! A12 A(13,2,14) 109.3282 estimate D2E/DX2 ! ! A13 A(2,3,4) 114.0558 estimate D2E/DX2 ! ! A14 A(2,3,11) 108.2782 estimate D2E/DX2 ! ! A15 A(2,3,12) 109.4831 estimate D2E/DX2 ! ! A16 A(4,3,11) 108.2782 estimate D2E/DX2 ! ! A17 A(4,3,12) 109.4831 estimate D2E/DX2 ! ! A18 A(11,3,12) 107.0151 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.9635 estimate D2E/DX2 ! ! A20 A(3,4,9) 109.017 estimate D2E/DX2 ! ! A21 A(3,4,10) 109.7033 estimate D2E/DX2 ! ! A22 A(5,4,9) 107.4393 estimate D2E/DX2 ! ! A23 A(5,4,10) 109.3334 estimate D2E/DX2 ! ! A24 A(9,4,10) 109.3282 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.9708 estimate D2E/DX2 ! ! A26 A(4,5,7) 111.1536 estimate D2E/DX2 ! ! A27 A(4,5,8) 111.1644 estimate D2E/DX2 ! ! A28 A(6,5,7) 107.6286 estimate D2E/DX2 ! ! A29 A(6,5,8) 107.8212 estimate D2E/DX2 ! ! A30 A(7,5,8) 107.9447 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -179.125 estimate D2E/DX2 ! ! D2 D(15,1,2,13) -59.4577 estimate D2E/DX2 ! ! D3 D(15,1,2,14) 59.0888 estimate D2E/DX2 ! ! D4 D(16,1,2,3) -59.1345 estimate D2E/DX2 ! ! D5 D(16,1,2,13) 60.5328 estimate D2E/DX2 ! ! D6 D(16,1,2,14) 179.0792 estimate D2E/DX2 ! ! D7 D(17,1,2,3) 61.1348 estimate D2E/DX2 ! ! D8 D(17,1,2,13) -179.198 estimate D2E/DX2 ! ! D9 D(17,1,2,14) -60.6515 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -175.8645 estimate D2E/DX2 ! ! D11 D(1,2,3,11) -55.2571 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 61.0859 estimate D2E/DX2 ! ! D13 D(13,2,3,4) 65.3978 estimate D2E/DX2 ! ! D14 D(13,2,3,11) -173.9948 estimate D2E/DX2 ! ! D15 D(13,2,3,12) -57.6518 estimate D2E/DX2 ! ! D16 D(14,2,3,4) -54.2908 estimate D2E/DX2 ! ! D17 D(14,2,3,11) 66.3167 estimate D2E/DX2 ! ! D18 D(14,2,3,12) -177.3403 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 175.8645 estimate D2E/DX2 ! ! D20 D(2,3,4,9) -65.3978 estimate D2E/DX2 ! ! D21 D(2,3,4,10) 54.2908 estimate D2E/DX2 ! ! D22 D(11,3,4,5) 55.2571 estimate D2E/DX2 ! ! D23 D(11,3,4,9) 173.9948 estimate D2E/DX2 ! ! D24 D(11,3,4,10) -66.3167 estimate D2E/DX2 ! ! D25 D(12,3,4,5) -61.0859 estimate D2E/DX2 ! ! D26 D(12,3,4,9) 57.6518 estimate D2E/DX2 ! ! D27 D(12,3,4,10) 177.3403 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 179.125 estimate D2E/DX2 ! ! D29 D(3,4,5,7) -61.1348 estimate D2E/DX2 ! ! D30 D(3,4,5,8) 59.1345 estimate D2E/DX2 ! ! D31 D(9,4,5,6) 59.4577 estimate D2E/DX2 ! ! D32 D(9,4,5,7) 179.198 estimate D2E/DX2 ! ! D33 D(9,4,5,8) -60.5328 estimate D2E/DX2 ! ! D34 D(10,4,5,6) -59.0888 estimate D2E/DX2 ! ! D35 D(10,4,5,7) 60.6515 estimate D2E/DX2 ! ! D36 D(10,4,5,8) -179.0792 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= 92 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 1.534050 3 6 0 1.426838 0.000000 2.109474 4 6 0 1.484375 -0.101313 3.643556 5 6 0 2.926098 -0.199714 4.158397 6 1 0 2.949256 -0.256426 5.271270 7 1 0 3.432854 -1.110168 3.763481 8 1 0 3.524980 0.687713 3.849631 9 9 0 0.920367 1.049006 4.196695 10 1 0 0.908772 -0.995170 3.983518 11 1 0 1.977186 -0.870555 1.680407 12 1 0 1.962026 0.920480 1.777092 13 9 0 -0.658951 1.156799 1.952262 14 1 0 -0.554798 -0.895277 1.903579 15 1 0 -1.040612 0.015894 -0.398892 16 1 0 0.533073 0.891919 -0.402290 17 1 0 0.501686 -0.910107 -0.402120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534050 0.000000 3 C 2.546713 1.538500 0.000000 4 C 3.935624 2.581405 1.538500 0.000000 5 C 5.088634 3.935624 2.546713 1.534050 0.000000 6 H 6.045672 4.767670 3.518588 2.195311 1.114558 7 H 5.213516 4.241146 2.827067 2.197439 1.114309 8 H 5.264798 4.273213 2.811280 2.197521 1.114237 9 F 4.422639 3.006188 2.390276 1.395458 2.362991 10 H 4.205312 2.795733 2.184215 1.116187 2.175531 11 H 2.736950 2.165306 1.115727 2.165306 2.736950 12 H 2.802657 2.180802 1.115431 2.180802 2.802657 13 F 2.362991 1.395458 2.390276 3.006188 4.422639 14 H 2.175531 1.116187 2.184215 2.795733 4.205312 15 H 1.114558 2.195311 3.518588 4.767670 6.045672 16 H 1.114237 2.197521 2.811280 4.273213 5.264798 17 H 1.114309 2.197439 2.827067 4.241146 5.213516 6 7 8 9 10 6 H 0.000000 7 H 1.798936 0.000000 8 H 1.801087 1.802300 0.000000 9 F 2.641071 3.341002 2.652357 0.000000 10 H 2.523415 2.536263 3.113610 2.055294 0.000000 11 H 3.770461 2.552564 3.086973 3.336658 2.541921 12 H 3.816938 3.198844 2.606228 2.637433 3.106022 13 F 5.102173 5.016225 4.617936 2.746514 3.348840 14 H 4.901822 4.405312 4.789318 3.348840 2.545223 15 H 6.938583 6.213313 6.272633 5.102173 4.901822 16 H 6.272633 5.456256 5.203080 4.617936 4.789318 17 H 6.213313 5.097450 5.456256 5.016225 4.405312 11 12 13 14 15 11 H 0.000000 12 H 1.793706 0.000000 13 F 3.336658 2.637433 0.000000 14 H 2.541921 3.106022 2.055294 0.000000 15 H 3.770461 3.816938 2.641071 2.523415 0.000000 16 H 3.086973 2.606228 2.652357 3.113610 1.801087 17 H 2.552564 3.198844 3.341002 2.536263 1.798936 16 17 16 H 0.000000 17 H 1.802300 0.000000 Stoichiometry C5H10F2 Framework group CS[SG(CH2),X(C4H8F2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384139 -0.703209 2.544317 2 6 0 0.319917 -0.168361 1.290702 3 6 0 -0.401084 -0.594066 0.000000 4 6 0 0.319917 -0.168361 -1.290702 5 6 0 -0.384139 -0.703209 -2.544317 6 1 0 0.142342 -0.372333 -3.469292 7 1 0 -0.406127 -1.817293 -2.548725 8 1 0 -1.435568 -0.338866 -2.601540 9 9 0 0.319917 1.224653 -1.373257 10 1 0 1.373188 -0.537371 -1.272612 11 1 0 -0.491154 -1.706152 -0.000000 12 1 0 -1.437860 -0.182627 0.000000 13 9 0 0.319917 1.224653 1.373257 14 1 0 1.373188 -0.537371 1.272612 15 1 0 0.142342 -0.372333 3.469292 16 1 0 -1.435568 -0.338866 2.601540 17 1 0 -0.406127 -1.817293 2.548725 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7739034 1.5087705 1.2224101 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8102690749 Hartrees. NAtoms= 17 NActive= 17 NUniq= 10 SFac= 2.89D+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= 125 RedAO= T EigKep= 2.97D-03 NBF= 68 57 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 68 57 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=46541944. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -396.232752146 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0089 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.66179 -24.66179 -10.26689 -10.26688 -10.19723 Alpha occ. eigenvalues -- -10.18928 -10.18928 -1.17168 -1.16555 -0.80265 Alpha occ. eigenvalues -- -0.75350 -0.69188 -0.60799 -0.58855 -0.51042 Alpha occ. eigenvalues -- -0.48371 -0.47539 -0.46624 -0.42790 -0.42052 Alpha occ. eigenvalues -- -0.39775 -0.39257 -0.38539 -0.38127 -0.37630 Alpha occ. eigenvalues -- -0.33932 -0.32370 -0.31618 -0.30024 Alpha virt. eigenvalues -- 0.08140 0.10333 0.10352 0.11164 0.13528 Alpha virt. eigenvalues -- 0.14495 0.15583 0.16573 0.17600 0.18287 Alpha virt. eigenvalues -- 0.18904 0.19101 0.24354 0.24994 0.25079 Alpha virt. eigenvalues -- 0.26472 0.48885 0.51126 0.51127 0.55737 Alpha virt. eigenvalues -- 0.57305 0.58682 0.59251 0.61717 0.62051 Alpha virt. eigenvalues -- 0.66132 0.69887 0.70899 0.75967 0.77583 Alpha virt. eigenvalues -- 0.81102 0.85996 0.86539 0.87680 0.88122 Alpha virt. eigenvalues -- 0.90273 0.90787 0.93522 0.93883 0.95470 Alpha virt. eigenvalues -- 0.98562 1.02001 1.09153 1.14592 1.26322 Alpha virt. eigenvalues -- 1.27047 1.31106 1.32000 1.36750 1.37922 Alpha virt. eigenvalues -- 1.40464 1.43921 1.47833 1.50199 1.62421 Alpha virt. eigenvalues -- 1.66394 1.74779 1.77186 1.79813 1.79941 Alpha virt. eigenvalues -- 1.83571 1.84626 1.88435 1.90312 1.94110 Alpha virt. eigenvalues -- 1.94493 1.97377 1.99116 2.01212 2.05788 Alpha virt. eigenvalues -- 2.07193 2.12098 2.17071 2.18670 2.19669 Alpha virt. eigenvalues -- 2.19901 2.20307 2.27055 2.32624 2.42185 Alpha virt. eigenvalues -- 2.49224 2.56405 2.58748 2.62521 2.63042 Alpha virt. eigenvalues -- 2.74575 2.79175 3.04625 3.05689 4.05195 Alpha virt. eigenvalues -- 4.17316 4.25615 4.33668 4.38373 4.53737 Alpha virt. eigenvalues -- 4.57322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195699 0.354189 -0.047037 0.004205 -0.000134 0.000002 2 C 0.354189 4.612638 0.342195 -0.024733 0.004205 -0.000100 3 C -0.047037 0.342195 5.270656 0.342195 -0.047037 0.004913 4 C 0.004205 -0.024733 0.342195 4.612638 0.354189 -0.023210 5 C -0.000134 0.004205 -0.047037 0.354189 5.195699 0.365172 6 H 0.000002 -0.000100 0.004913 -0.023210 0.365172 0.556748 7 H -0.000001 -0.000059 -0.000970 -0.020866 0.337716 -0.027561 8 H 0.000001 -0.000027 -0.009170 -0.025147 0.365400 -0.029391 9 F 0.000032 0.000669 -0.037624 0.250718 -0.036042 0.000668 10 H -0.000016 -0.007057 -0.063707 0.361188 -0.059306 -0.004847 11 H -0.001801 -0.026497 0.314405 -0.026497 -0.001801 -0.000060 12 H -0.006808 -0.029995 0.349191 -0.029995 -0.006808 -0.000088 13 F -0.036042 0.250718 -0.037624 0.000669 0.000032 0.000001 14 H -0.059306 0.361188 -0.063707 -0.007057 -0.000016 0.000002 15 H 0.365172 -0.023210 0.004913 -0.000100 0.000002 -0.000000 16 H 0.365400 -0.025147 -0.009170 -0.000027 0.000001 0.000000 17 H 0.337716 -0.020866 -0.000970 -0.000059 -0.000001 -0.000000 7 8 9 10 11 12 1 C -0.000001 0.000001 0.000032 -0.000016 -0.001801 -0.006808 2 C -0.000059 -0.000027 0.000669 -0.007057 -0.026497 -0.029995 3 C -0.000970 -0.009170 -0.037624 -0.063707 0.314405 0.349191 4 C -0.020866 -0.025147 0.250718 0.361188 -0.026497 -0.029995 5 C 0.337716 0.365400 -0.036042 -0.059306 -0.001801 -0.006808 6 H -0.027561 -0.029391 0.000668 -0.004847 -0.000060 -0.000088 7 H 0.594816 -0.027507 0.002361 0.001669 0.001297 0.000399 8 H -0.027507 0.558843 0.000579 0.005438 0.000403 0.004774 9 F 0.002361 0.000579 9.163401 -0.031980 0.002325 0.000512 10 H 0.001669 0.005438 -0.031980 0.668726 0.001932 0.005798 11 H 0.001297 0.000403 0.002325 0.001932 0.625813 -0.027378 12 H 0.000399 0.004774 0.000512 0.005798 -0.027378 0.575628 13 F 0.000000 -0.000001 0.001319 -0.000124 0.002325 0.000512 14 H 0.000013 0.000005 -0.000124 0.005267 0.001932 0.005798 15 H -0.000000 0.000000 0.000001 0.000002 -0.000060 -0.000088 16 H 0.000000 -0.000001 -0.000001 0.000005 0.000403 0.004774 17 H -0.000002 0.000000 0.000000 0.000013 0.001297 0.000399 13 14 15 16 17 1 C -0.036042 -0.059306 0.365172 0.365400 0.337716 2 C 0.250718 0.361188 -0.023210 -0.025147 -0.020866 3 C -0.037624 -0.063707 0.004913 -0.009170 -0.000970 4 C 0.000669 -0.007057 -0.000100 -0.000027 -0.000059 5 C 0.000032 -0.000016 0.000002 0.000001 -0.000001 6 H 0.000001 0.000002 -0.000000 0.000000 -0.000000 7 H 0.000000 0.000013 -0.000000 0.000000 -0.000002 8 H -0.000001 0.000005 0.000000 -0.000001 0.000000 9 F 0.001319 -0.000124 0.000001 -0.000001 0.000000 10 H -0.000124 0.005267 0.000002 0.000005 0.000013 11 H 0.002325 0.001932 -0.000060 0.000403 0.001297 12 H 0.000512 0.005798 -0.000088 0.004774 0.000399 13 F 9.163401 -0.031980 0.000668 0.000579 0.002361 14 H -0.031980 0.668726 -0.004847 0.005438 0.001669 15 H 0.000668 -0.004847 0.556748 -0.029391 -0.027561 16 H 0.000579 0.005438 -0.029391 0.558843 -0.027507 17 H 0.002361 0.001669 -0.027561 -0.027507 0.594816 Mulliken charges: 1 1 C -0.471270 2 C 0.231888 3 C -0.311450 4 C 0.231888 5 C -0.471270 6 H 0.157753 7 H 0.138696 8 H 0.155802 9 F -0.316814 10 H 0.117000 11 H 0.131963 12 H 0.153376 13 F -0.316814 14 H 0.117000 15 H 0.157753 16 H 0.155802 17 H 0.138696 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019019 2 C 0.348888 3 C -0.026111 4 C 0.348888 5 C -0.019019 9 F -0.316814 13 F -0.316814 Electronic spatial extent (au): = 979.9122 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2740 Y= -3.0932 Z= 0.0000 Tot= 3.1053 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1403 YY= -45.2178 ZZ= -41.1467 XY= -1.2481 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3613 YY= -2.7162 ZZ= 1.3549 XY= -1.2481 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6511 YYY= 14.2384 ZZZ= 0.0000 XYY= 0.7690 XXY= 6.7708 XXZ= -0.0000 XZZ= 2.3340 YZZ= 1.5627 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.3043 YYYY= -210.6408 ZZZZ= -870.7816 XXXY= -28.4364 XXXZ= 0.0000 YYYX= -26.5029 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -56.7039 XXZZ= -164.9847 YYZZ= -192.3749 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.3472 N-N= 3.308102690749D+02 E-N=-1.592335181825D+03 KE= 3.927318480213D+02 Symmetry A' KE= 2.139174511903D+02 Symmetry A" KE= 1.788143968309D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002012001 -0.002127986 -0.009892640 2 6 0.006947177 -0.003578103 -0.009143500 3 6 0.001992254 -0.002282858 -0.001511508 4 6 0.010784632 -0.003840020 -0.003689937 5 6 0.008519757 -0.002846808 0.005074468 6 1 -0.001552410 0.001226362 -0.012157227 7 1 -0.005765411 0.008998716 0.003711388 8 1 -0.007752622 -0.008694292 0.002472182 9 9 -0.002765153 -0.003956567 0.000859808 10 1 0.002099864 0.010548827 -0.001659410 11 1 -0.005594725 0.008282714 0.004334578 12 1 -0.006304083 -0.008683284 0.004018902 13 9 -0.001923173 -0.004014035 0.002056379 14 1 0.002746875 0.010504666 -0.000739916 15 1 0.010955111 0.000372689 0.005617718 16 1 -0.005341555 -0.008858854 0.005898648 17 1 -0.005034534 0.008948832 0.004750066 ------------------------------------------------------------------- Cartesian Forces: Max 0.012157227 RMS 0.006090253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012233514 RMS 0.004351171 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00257 0.00257 0.00316 0.00316 0.03333 Eigenvalues --- 0.04303 0.04303 0.04749 0.05259 0.05259 Eigenvalues --- 0.05455 0.05455 0.05489 0.05489 0.08493 Eigenvalues --- 0.09188 0.09188 0.12335 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16458 Eigenvalues --- 0.16458 0.21959 0.23217 0.23217 0.28652 Eigenvalues --- 0.28652 0.29053 0.29053 0.31954 0.31954 Eigenvalues --- 0.32001 0.32032 0.32122 0.32122 0.32148 Eigenvalues --- 0.32148 0.32156 0.32156 0.46382 0.46382 RFO step: Lambda=-6.01915404D-03 EMin= 2.56671070D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02215344 RMS(Int)= 0.00036891 Iteration 2 RMS(Cart)= 0.00066222 RMS(Int)= 0.00012828 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00012828 ClnCor: largest displacement from symmetrization is 1.22D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89893 -0.00637 0.00000 -0.02149 -0.02149 2.87744 R2 2.10621 -0.01223 0.00000 -0.03738 -0.03738 2.06883 R3 2.10560 -0.01178 0.00000 -0.03595 -0.03595 2.06965 R4 2.10574 -0.01129 0.00000 -0.03447 -0.03447 2.07127 R5 2.90734 -0.00533 0.00000 -0.01823 -0.01823 2.88911 R6 2.63703 -0.00180 0.00000 -0.00384 -0.00384 2.63319 R7 2.10929 -0.01004 0.00000 -0.03083 -0.03083 2.07846 R8 2.90734 -0.00533 0.00000 -0.01823 -0.01823 2.88911 R9 2.10842 -0.01089 0.00000 -0.03340 -0.03340 2.07502 R10 2.10786 -0.01139 0.00000 -0.03490 -0.03490 2.07296 R11 2.89893 -0.00637 0.00000 -0.02149 -0.02149 2.87744 R12 2.63703 -0.00180 0.00000 -0.00384 -0.00384 2.63319 R13 2.10929 -0.01004 0.00000 -0.03083 -0.03083 2.07846 R14 2.10621 -0.01223 0.00000 -0.03738 -0.03738 2.06883 R15 2.10574 -0.01129 0.00000 -0.03447 -0.03447 2.07127 R16 2.10560 -0.01178 0.00000 -0.03595 -0.03595 2.06965 A1 1.93681 -0.00139 0.00000 -0.00863 -0.00868 1.92812 A2 1.94018 -0.00221 0.00000 -0.01477 -0.01483 1.92535 A3 1.94000 -0.00019 0.00000 0.00056 0.00056 1.94056 A4 1.88184 0.00150 0.00000 0.00575 0.00563 1.88747 A5 1.87847 0.00117 0.00000 0.00980 0.00981 1.88829 A6 1.88399 0.00135 0.00000 0.00863 0.00863 1.89262 A7 1.95413 0.00274 0.00000 0.02484 0.02449 1.97862 A8 1.87517 0.00070 0.00000 0.01402 0.01370 1.88887 A9 1.90823 -0.00002 0.00000 0.00615 0.00616 1.91439 A10 1.90271 -0.00028 0.00000 0.00585 0.00533 1.90803 A11 1.91468 -0.00093 0.00000 -0.00553 -0.00573 1.90895 A12 1.90814 -0.00229 0.00000 -0.04693 -0.04690 1.86123 A13 1.99065 0.00319 0.00000 0.01365 0.01365 2.00430 A14 1.88981 -0.00085 0.00000 -0.00038 -0.00042 1.88939 A15 1.91084 -0.00125 0.00000 -0.00929 -0.00925 1.90159 A16 1.88981 -0.00085 0.00000 -0.00038 -0.00042 1.88939 A17 1.91084 -0.00125 0.00000 -0.00929 -0.00925 1.90159 A18 1.86777 0.00091 0.00000 0.00559 0.00559 1.87335 A19 1.95413 0.00274 0.00000 0.02484 0.02449 1.97862 A20 1.90271 -0.00028 0.00000 0.00585 0.00533 1.90803 A21 1.91468 -0.00093 0.00000 -0.00553 -0.00573 1.90895 A22 1.87517 0.00070 0.00000 0.01402 0.01370 1.88887 A23 1.90823 -0.00002 0.00000 0.00615 0.00616 1.91439 A24 1.90814 -0.00229 0.00000 -0.04693 -0.04690 1.86123 A25 1.93681 -0.00139 0.00000 -0.00863 -0.00868 1.92812 A26 1.94000 -0.00019 0.00000 0.00056 0.00056 1.94056 A27 1.94018 -0.00221 0.00000 -0.01477 -0.01483 1.92535 A28 1.87847 0.00117 0.00000 0.00980 0.00981 1.88829 A29 1.88184 0.00150 0.00000 0.00575 0.00563 1.88747 A30 1.88399 0.00135 0.00000 0.00863 0.00863 1.89262 D1 -3.12632 0.00007 0.00000 0.01340 0.01331 -3.11301 D2 -1.03773 0.00179 0.00000 0.04430 0.04440 -0.99334 D3 1.03129 -0.00055 0.00000 -0.00033 -0.00045 1.03085 D4 -1.03209 -0.00044 0.00000 0.00505 0.00503 -1.02706 D5 1.05650 0.00129 0.00000 0.03595 0.03611 1.09261 D6 3.12552 -0.00105 0.00000 -0.00868 -0.00873 3.11679 D7 1.06700 -0.00035 0.00000 0.00641 0.00636 1.07336 D8 -3.12759 0.00137 0.00000 0.03730 0.03744 -3.09015 D9 -1.05857 -0.00097 0.00000 -0.00732 -0.00740 -1.06597 D10 -3.06942 0.00020 0.00000 0.00273 0.00278 -3.06664 D11 -0.96442 0.00058 0.00000 0.01083 0.01089 -0.95353 D12 1.06615 0.00052 0.00000 0.01223 0.01230 1.07845 D13 1.14141 -0.00217 0.00000 -0.03372 -0.03375 1.10765 D14 -3.03678 -0.00179 0.00000 -0.02563 -0.02564 -3.06242 D15 -1.00621 -0.00185 0.00000 -0.02422 -0.02423 -1.03045 D16 -0.94755 0.00136 0.00000 0.02331 0.02325 -0.92430 D17 1.15744 0.00174 0.00000 0.03140 0.03137 1.18881 D18 -3.09517 0.00167 0.00000 0.03281 0.03277 -3.06240 D19 3.06942 -0.00020 0.00000 -0.00273 -0.00278 3.06664 D20 -1.14141 0.00217 0.00000 0.03372 0.03375 -1.10765 D21 0.94755 -0.00136 0.00000 -0.02331 -0.02325 0.92430 D22 0.96442 -0.00058 0.00000 -0.01083 -0.01089 0.95353 D23 3.03678 0.00179 0.00000 0.02563 0.02564 3.06242 D24 -1.15744 -0.00174 0.00000 -0.03140 -0.03137 -1.18881 D25 -1.06615 -0.00052 0.00000 -0.01223 -0.01230 -1.07845 D26 1.00621 0.00185 0.00000 0.02422 0.02423 1.03045 D27 3.09517 -0.00167 0.00000 -0.03281 -0.03277 3.06240 D28 3.12632 -0.00007 0.00000 -0.01340 -0.01331 3.11301 D29 -1.06700 0.00035 0.00000 -0.00641 -0.00636 -1.07336 D30 1.03209 0.00044 0.00000 -0.00505 -0.00503 1.02706 D31 1.03773 -0.00179 0.00000 -0.04430 -0.04440 0.99334 D32 3.12759 -0.00137 0.00000 -0.03730 -0.03744 3.09015 D33 -1.05650 -0.00129 0.00000 -0.03595 -0.03611 -1.09261 D34 -1.03129 0.00055 0.00000 0.00033 0.00045 -1.03085 D35 1.05857 0.00097 0.00000 0.00732 0.00740 1.06597 D36 -3.12552 0.00105 0.00000 0.00868 0.00873 -3.11679 Item Value Threshold Converged? Maximum Force 0.012234 0.000450 NO RMS Force 0.004351 0.000300 NO Maximum Displacement 0.060777 0.001800 NO RMS Displacement 0.022103 0.001200 NO Predicted change in Energy=-3.142988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003413 -0.004047 -0.001957 2 6 0 0.023605 0.000784 1.520472 3 6 0 1.437601 -0.001164 2.101845 4 6 0 1.505167 -0.100337 3.625979 5 6 0 2.926599 -0.204028 4.162001 6 1 0 2.921369 -0.243165 5.256064 7 1 0 3.425502 -1.106172 3.789717 8 1 0 3.513408 0.668170 3.854730 9 9 0 0.908517 1.026396 4.188224 10 1 0 0.918427 -0.968012 3.961540 11 1 0 1.982931 -0.854371 1.677141 12 1 0 1.956076 0.910674 1.780807 13 9 0 -0.656024 1.133180 1.964791 14 1 0 -0.529647 -0.869176 1.903624 15 1 0 -1.035167 0.026880 -0.366730 16 1 0 0.523479 0.872241 -0.394379 17 1 0 0.474720 -0.904773 -0.403760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522676 0.000000 3 C 2.550002 1.528850 0.000000 4 C 3.930267 2.576511 1.528850 0.000000 5 C 5.095440 3.930267 2.550002 1.522676 0.000000 6 H 6.021488 4.734047 3.494171 2.164072 1.094775 7 H 5.229620 4.236476 2.832261 2.173983 1.096067 8 H 5.262503 4.251222 2.798140 2.162398 1.095213 9 F 4.410334 2.991965 2.385118 1.393427 2.363744 10 H 4.181905 2.774542 2.159352 1.099875 2.157918 11 H 2.736418 2.143547 1.098053 2.143547 2.736418 12 H 2.802599 2.151772 1.096965 2.151772 2.802599 13 F 2.363744 1.393427 2.385118 2.991965 4.410334 14 H 2.157918 1.099875 2.159352 2.774542 4.181905 15 H 1.094775 2.164072 3.494171 4.734047 6.021488 16 H 1.095213 2.162398 2.798140 4.251222 5.262503 17 H 1.096067 2.173983 2.832261 4.236476 5.229620 6 7 8 9 10 6 H 0.000000 7 H 1.774572 0.000000 8 H 1.773353 1.777707 0.000000 9 F 2.608379 3.322930 2.650472 0.000000 10 H 2.492584 2.516751 3.069597 2.007273 0.000000 11 H 3.750057 2.570485 3.066331 3.316201 2.522808 12 H 3.786891 3.203529 2.604850 2.628008 3.059702 13 F 5.052182 5.000391 4.601333 2.720817 3.298622 14 H 4.851831 4.388248 4.745160 3.298622 2.518274 15 H 6.880619 6.201405 6.238711 5.052182 4.851831 16 H 6.238711 5.462830 5.199639 4.601333 4.745160 17 H 6.201405 5.131562 5.462830 5.000391 4.388248 11 12 13 14 15 11 H 0.000000 12 H 1.768291 0.000000 13 F 3.316201 2.628008 0.000000 14 H 2.522808 3.059702 2.007273 0.000000 15 H 3.750057 3.786891 2.608379 2.492584 0.000000 16 H 3.066331 2.604850 2.650472 3.069597 1.773353 17 H 2.570485 3.203529 3.322930 2.516751 1.774572 16 17 16 H 0.000000 17 H 1.777707 0.000000 Stoichiometry C5H10F2 Framework group CS[SG(CH2),X(C4H8F2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.360727 -0.708187 2.547720 2 6 0 0.301368 -0.166042 1.288256 3 6 0 -0.394624 -0.605787 0.000000 4 6 0 0.301368 -0.166042 -1.288256 5 6 0 -0.360727 -0.708187 -2.547720 6 1 0 0.156601 -0.341869 -3.440310 7 1 0 -0.340125 -1.803912 -2.565781 8 1 0 -1.404446 -0.380429 -2.599819 9 9 0 0.301368 1.225516 -1.360409 10 1 0 1.355100 -0.479928 -1.259137 11 1 0 -0.457518 -1.702037 0.000000 12 1 0 -1.421322 -0.219494 0.000000 13 9 0 0.301368 1.225516 1.360409 14 1 0 1.355100 -0.479928 1.259137 15 1 0 0.156601 -0.341869 3.440310 16 1 0 -1.404446 -0.380429 2.599819 17 1 0 -0.340125 -1.803912 2.565781 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8383627 1.5185880 1.2283956 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6613527239 Hartrees. NAtoms= 17 NActive= 17 NUniq= 10 SFac= 2.89D+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= 125 RedAO= T EigKep= 2.95D-03 NBF= 68 57 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 68 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/442735/Gau-2581.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999945 0.000000 -0.000000 -0.010469 Ang= -1.20 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") 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') ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=46541944. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -396.235730658 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154561 0.000180766 -0.000599069 2 6 0.001032477 -0.003381816 -0.000391265 3 6 -0.000654374 0.000628398 0.000490637 4 6 0.000564764 -0.003349893 -0.001055951 5 6 0.000623522 0.000148758 0.000067389 6 1 -0.000694614 0.000267059 -0.000198231 7 1 -0.000443673 0.000145050 -0.000177557 8 1 0.000216089 0.000221270 -0.000218405 9 9 -0.000231023 0.002363765 0.001134791 10 1 -0.000242652 -0.000422552 -0.000052408 11 1 0.000140545 0.000145282 -0.000091919 12 1 0.000349745 0.000518941 -0.000221179 13 9 -0.001038047 0.002418846 -0.000012104 14 1 -0.000052003 -0.000435564 0.000218532 15 1 -0.000036904 0.000222168 0.000736467 16 1 0.000288435 0.000216332 -0.000115592 17 1 0.000023150 0.000113188 0.000485865 ------------------------------------------------------------------- Cartesian Forces: Max 0.003381816 RMS 0.000928896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002468118 RMS 0.000512624 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.98D-03 DEPred=-3.14D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 5.0454D-01 6.1328D-01 Trust test= 9.48D-01 RLast= 2.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00256 0.00257 0.00316 0.00316 0.03290 Eigenvalues --- 0.04082 0.04102 0.04739 0.05026 0.05475 Eigenvalues --- 0.05503 0.05535 0.05601 0.05614 0.08608 Eigenvalues --- 0.09504 0.09513 0.12414 0.15739 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16898 Eigenvalues --- 0.16926 0.21942 0.23214 0.23246 0.28230 Eigenvalues --- 0.28652 0.28886 0.29053 0.31478 0.31954 Eigenvalues --- 0.31984 0.32019 0.32102 0.32122 0.32135 Eigenvalues --- 0.32148 0.32156 0.32562 0.46382 0.47164 RFO step: Lambda=-1.87374344D-04 EMin= 2.56198943D-03 Quartic linear search produced a step of -0.02254. Iteration 1 RMS(Cart)= 0.02617717 RMS(Int)= 0.00024719 Iteration 2 RMS(Cart)= 0.00065275 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000445 ClnCor: largest displacement from symmetrization is 5.14D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87744 -0.00052 0.00048 -0.00281 -0.00233 2.87511 R2 2.06883 -0.00020 0.00084 -0.00249 -0.00165 2.06718 R3 2.06965 0.00035 0.00081 -0.00072 0.00009 2.06974 R4 2.07127 -0.00026 0.00078 -0.00251 -0.00174 2.06953 R5 2.88911 -0.00047 0.00041 -0.00250 -0.00209 2.88701 R6 2.63319 0.00247 0.00009 0.00501 0.00509 2.63829 R7 2.07846 0.00045 0.00069 -0.00017 0.00052 2.07898 R8 2.88911 -0.00047 0.00041 -0.00250 -0.00209 2.88701 R9 2.07502 -0.00001 0.00075 -0.00169 -0.00094 2.07408 R10 2.07296 0.00066 0.00079 0.00027 0.00106 2.07402 R11 2.87744 -0.00052 0.00048 -0.00281 -0.00233 2.87511 R12 2.63319 0.00247 0.00009 0.00501 0.00509 2.63829 R13 2.07846 0.00045 0.00069 -0.00017 0.00052 2.07898 R14 2.06883 -0.00020 0.00084 -0.00249 -0.00165 2.06718 R15 2.07127 -0.00026 0.00078 -0.00251 -0.00174 2.06953 R16 2.06965 0.00035 0.00081 -0.00072 0.00009 2.06974 A1 1.92812 -0.00093 0.00020 -0.00635 -0.00616 1.92196 A2 1.92535 0.00023 0.00033 0.00082 0.00115 1.92651 A3 1.94056 -0.00043 -0.00001 -0.00256 -0.00257 1.93799 A4 1.88747 0.00035 -0.00013 0.00226 0.00213 1.88960 A5 1.88829 0.00068 -0.00022 0.00434 0.00411 1.89240 A6 1.89262 0.00015 -0.00019 0.00182 0.00163 1.89425 A7 1.97862 -0.00033 -0.00055 -0.00201 -0.00256 1.97606 A8 1.88887 -0.00056 -0.00031 -0.00556 -0.00587 1.88300 A9 1.91439 0.00029 -0.00014 0.00340 0.00327 1.91766 A10 1.90803 0.00033 -0.00012 -0.00051 -0.00065 1.90738 A11 1.90895 0.00007 0.00013 0.00239 0.00253 1.91148 A12 1.86123 0.00023 0.00106 0.00247 0.00353 1.86477 A13 2.00430 0.00029 -0.00031 0.00247 0.00215 2.00645 A14 1.88939 -0.00016 0.00001 -0.00268 -0.00267 1.88673 A15 1.90159 0.00001 0.00021 0.00202 0.00222 1.90380 A16 1.88939 -0.00016 0.00001 -0.00268 -0.00267 1.88673 A17 1.90159 0.00001 0.00021 0.00202 0.00222 1.90380 A18 1.87335 -0.00003 -0.00013 -0.00147 -0.00159 1.87176 A19 1.97862 -0.00033 -0.00055 -0.00201 -0.00256 1.97606 A20 1.90803 0.00033 -0.00012 -0.00051 -0.00065 1.90738 A21 1.90895 0.00007 0.00013 0.00239 0.00253 1.91148 A22 1.88887 -0.00056 -0.00031 -0.00556 -0.00587 1.88300 A23 1.91439 0.00029 -0.00014 0.00340 0.00327 1.91766 A24 1.86123 0.00023 0.00106 0.00247 0.00353 1.86477 A25 1.92812 -0.00093 0.00020 -0.00635 -0.00616 1.92196 A26 1.94056 -0.00043 -0.00001 -0.00256 -0.00257 1.93799 A27 1.92535 0.00023 0.00033 0.00082 0.00115 1.92651 A28 1.88829 0.00068 -0.00022 0.00434 0.00411 1.89240 A29 1.88747 0.00035 -0.00013 0.00226 0.00213 1.88960 A30 1.89262 0.00015 -0.00019 0.00182 0.00163 1.89425 D1 -3.11301 0.00014 -0.00030 0.02337 0.02307 -3.08993 D2 -0.99334 -0.00005 -0.00100 0.01748 0.01649 -0.97685 D3 1.03085 0.00007 0.00001 0.01916 0.01917 1.05002 D4 -1.02706 0.00013 -0.00011 0.02265 0.02254 -1.00453 D5 1.09261 -0.00007 -0.00081 0.01676 0.01595 1.10856 D6 3.11679 0.00005 0.00020 0.01844 0.01864 3.13543 D7 1.07336 0.00019 -0.00014 0.02381 0.02366 1.09702 D8 -3.09015 -0.00001 -0.00084 0.01792 0.01708 -3.07308 D9 -1.06597 0.00011 0.00017 0.01960 0.01976 -1.04621 D10 -3.06664 -0.00008 -0.00006 0.03649 0.03643 -3.03021 D11 -0.95353 -0.00020 -0.00025 0.03270 0.03246 -0.92107 D12 1.07845 -0.00031 -0.00028 0.03058 0.03030 1.10874 D13 1.10765 0.00063 0.00076 0.04530 0.04606 1.15371 D14 -3.06242 0.00051 0.00058 0.04150 0.04208 -3.02034 D15 -1.03045 0.00039 0.00055 0.03938 0.03992 -0.99052 D16 -0.92430 0.00012 -0.00052 0.04126 0.04074 -0.88356 D17 1.18881 -0.00000 -0.00071 0.03747 0.03677 1.22558 D18 -3.06240 -0.00012 -0.00074 0.03535 0.03461 -3.02779 D19 3.06664 0.00008 0.00006 -0.03649 -0.03643 3.03021 D20 -1.10765 -0.00063 -0.00076 -0.04530 -0.04606 -1.15371 D21 0.92430 -0.00012 0.00052 -0.04126 -0.04074 0.88356 D22 0.95353 0.00020 0.00025 -0.03270 -0.03246 0.92107 D23 3.06242 -0.00051 -0.00058 -0.04150 -0.04208 3.02034 D24 -1.18881 0.00000 0.00071 -0.03747 -0.03677 -1.22558 D25 -1.07845 0.00031 0.00028 -0.03058 -0.03030 -1.10874 D26 1.03045 -0.00039 -0.00055 -0.03938 -0.03992 0.99052 D27 3.06240 0.00012 0.00074 -0.03535 -0.03461 3.02779 D28 3.11301 -0.00014 0.00030 -0.02337 -0.02307 3.08993 D29 -1.07336 -0.00019 0.00014 -0.02381 -0.02366 -1.09702 D30 1.02706 -0.00013 0.00011 -0.02265 -0.02254 1.00453 D31 0.99334 0.00005 0.00100 -0.01748 -0.01649 0.97685 D32 3.09015 0.00001 0.00084 -0.01792 -0.01708 3.07308 D33 -1.09261 0.00007 0.00081 -0.01676 -0.01595 -1.10856 D34 -1.03085 -0.00007 -0.00001 -0.01916 -0.01917 -1.05002 D35 1.06597 -0.00011 -0.00017 -0.01960 -0.01976 1.04621 D36 -3.11679 -0.00005 -0.00020 -0.01844 -0.01864 -3.13543 Item Value Threshold Converged? Maximum Force 0.002468 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.105586 0.001800 NO RMS Displacement 0.026230 0.001200 NO Predicted change in Energy=-9.770087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003380 -0.020581 0.000698 2 6 0 0.021933 0.003483 1.521838 3 6 0 1.433042 0.031604 2.106627 4 6 0 1.503438 -0.097634 3.627264 5 6 0 2.925658 -0.220034 4.153665 6 1 0 2.920413 -0.256550 5.246948 7 1 0 3.406521 -1.129929 3.779220 8 1 0 3.523388 0.643159 3.841882 9 9 0 0.924881 1.029842 4.213119 10 1 0 0.909103 -0.965223 3.950352 11 1 0 2.000893 -0.798497 1.667186 12 1 0 1.929028 0.962170 1.802313 13 9 0 -0.673723 1.138951 1.941279 14 1 0 -0.522164 -0.867535 1.916321 15 1 0 -1.027528 0.012908 -0.363630 16 1 0 0.537805 0.846934 -0.401051 17 1 0 0.477084 -0.929987 -0.383922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521443 0.000000 3 C 2.545897 1.527742 0.000000 4 C 3.925314 2.576413 1.527742 0.000000 5 C 5.081990 3.925314 2.545897 1.521443 0.000000 6 H 6.007320 4.727076 3.486678 2.157880 1.093905 7 H 5.204733 4.223249 2.835727 2.170357 1.095148 8 H 5.252209 4.248762 2.784719 2.162183 1.095259 9 F 4.438134 3.018563 2.385795 1.396122 2.359838 10 H 4.160823 2.761004 2.160439 1.100150 2.159430 11 H 2.715215 2.140229 1.097556 2.140229 2.715215 12 H 2.814202 2.152849 1.097526 2.152849 2.814202 13 F 2.359838 1.396122 2.385795 3.018563 4.438134 14 H 2.159430 1.100150 2.160439 2.761004 4.160823 15 H 1.093905 2.157880 3.486678 4.727076 6.007320 16 H 1.095259 2.162183 2.784719 4.248762 5.252209 17 H 1.095148 2.170357 2.835727 4.223249 5.204733 6 7 8 9 10 6 H 0.000000 7 H 1.775759 0.000000 8 H 1.774053 1.778041 0.000000 9 F 2.589547 3.318346 2.653221 0.000000 10 H 2.495746 2.508687 3.071343 2.012357 0.000000 11 H 3.735495 2.558579 3.020873 3.313971 2.536267 12 H 3.785978 3.235433 2.608370 2.612447 3.060909 13 F 5.078650 5.017394 4.633988 2.780053 3.311988 14 H 4.828843 4.355894 4.728264 3.311988 2.489047 15 H 6.865671 6.174955 6.228514 5.078650 4.828843 16 H 6.228514 5.441708 5.192082 4.633988 4.728264 17 H 6.174955 5.094441 5.441708 5.017394 4.355894 11 12 13 14 15 11 H 0.000000 12 H 1.767306 0.000000 13 F 3.313971 2.612447 0.000000 14 H 2.536267 3.060909 2.012357 0.000000 15 H 3.735495 3.785978 2.589547 2.495746 0.000000 16 H 3.020873 2.608370 2.653221 3.071343 1.774053 17 H 2.558579 3.235433 3.318346 2.508687 1.775759 16 17 16 H 0.000000 17 H 1.778041 0.000000 Stoichiometry C5H10F2 Framework group CS[SG(CH2),X(C4H8F2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354972 -0.724947 2.540995 2 6 0 0.301916 -0.164762 1.288206 3 6 0 -0.408729 -0.576471 -0.000000 4 6 0 0.301916 -0.164762 -1.288206 5 6 0 -0.354972 -0.724947 -2.540995 6 1 0 0.161042 -0.357553 -3.432835 7 1 0 -0.320248 -1.819526 -2.547221 8 1 0 -1.402395 -0.409561 -2.596041 9 9 0 0.301916 1.227642 -1.390027 10 1 0 1.354671 -0.481192 -1.244523 11 1 0 -0.508605 -1.669474 -0.000000 12 1 0 -1.422968 -0.157088 0.000000 13 9 0 0.301916 1.227642 1.390027 14 1 0 1.354671 -0.481192 1.244523 15 1 0 0.161042 -0.357553 3.432835 16 1 0 -1.402395 -0.409561 2.596041 17 1 0 -0.320248 -1.819526 2.547221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8168063 1.5097883 1.2217040 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2007527344 Hartrees. NAtoms= 17 NActive= 17 NUniq= 10 SFac= 2.89D+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= 125 RedAO= T EigKep= 2.96D-03 NBF= 68 57 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 68 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/442735/Gau-2581.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000203 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") 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') ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=46541944. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -396.235800315 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046056 0.000004201 -0.000194102 2 6 0.001001870 -0.000770403 -0.000563252 3 6 -0.000737926 -0.000242734 0.000507591 4 6 0.000833903 -0.000758938 -0.000801958 5 6 0.000167011 -0.000010342 0.000108696 6 1 -0.000073453 0.000067229 0.000337487 7 1 0.000163720 -0.000271942 -0.000084651 8 1 0.000160174 0.000158770 -0.000097281 9 9 -0.000948712 0.000960192 0.000182912 10 1 -0.000140037 0.000031103 0.000083521 11 1 0.000329586 -0.000250713 -0.000243957 12 1 -0.000072234 0.000151906 0.000058124 13 9 -0.000449883 0.000926146 0.000891819 14 1 -0.000124519 0.000030044 0.000105574 15 1 -0.000339019 0.000085355 -0.000039919 16 1 0.000152842 0.000159270 -0.000107701 17 1 0.000122733 -0.000269144 -0.000142901 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001870 RMS 0.000428921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001245313 RMS 0.000311327 Search for a local minimum. Step number 3 out of a maximum of 92 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= -6.97D-05 DEPred=-9.77D-05 R= 7.13D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 8.4853D-01 5.4855D-01 Trust test= 7.13D-01 RLast= 1.83D-01 DXMaxT set to 5.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00257 0.00273 0.00316 0.00360 0.03536 Eigenvalues --- 0.03851 0.04106 0.04741 0.05070 0.05522 Eigenvalues --- 0.05526 0.05610 0.05631 0.05831 0.08631 Eigenvalues --- 0.09492 0.09592 0.12432 0.14789 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16026 0.16824 Eigenvalues --- 0.18113 0.22150 0.23195 0.23944 0.27764 Eigenvalues --- 0.28652 0.29053 0.29638 0.31900 0.31954 Eigenvalues --- 0.31996 0.32091 0.32122 0.32135 0.32148 Eigenvalues --- 0.32156 0.32384 0.32547 0.43158 0.46382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.69400732D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88715 0.11285 Iteration 1 RMS(Cart)= 0.01512440 RMS(Int)= 0.00010358 Iteration 2 RMS(Cart)= 0.00013761 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000243 ClnCor: largest displacement from symmetrization is 3.52D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87511 0.00049 0.00026 0.00042 0.00068 2.87579 R2 2.06718 0.00034 0.00019 0.00015 0.00034 2.06752 R3 2.06974 0.00024 -0.00001 0.00057 0.00056 2.07030 R4 2.06953 0.00033 0.00020 0.00010 0.00030 2.06983 R5 2.88701 -0.00028 0.00024 -0.00158 -0.00135 2.88567 R6 2.63829 0.00125 -0.00057 0.00403 0.00346 2.64175 R7 2.07898 0.00008 -0.00006 0.00033 0.00028 2.07926 R8 2.88701 -0.00028 0.00024 -0.00158 -0.00135 2.88567 R9 2.07408 0.00046 0.00011 0.00073 0.00084 2.07492 R10 2.07402 0.00008 -0.00012 0.00054 0.00042 2.07444 R11 2.87511 0.00049 0.00026 0.00042 0.00068 2.87579 R12 2.63829 0.00125 -0.00057 0.00403 0.00346 2.64175 R13 2.07898 0.00008 -0.00006 0.00033 0.00028 2.07926 R14 2.06718 0.00034 0.00019 0.00015 0.00034 2.06752 R15 2.06953 0.00033 0.00020 0.00010 0.00030 2.06983 R16 2.06974 0.00024 -0.00001 0.00057 0.00056 2.07030 A1 1.92196 -0.00013 0.00070 -0.00300 -0.00231 1.91966 A2 1.92651 0.00003 -0.00013 0.00055 0.00042 1.92693 A3 1.93799 0.00006 0.00029 -0.00056 -0.00027 1.93772 A4 1.88960 0.00002 -0.00024 0.00075 0.00051 1.89011 A5 1.89240 0.00004 -0.00046 0.00183 0.00137 1.89377 A6 1.89425 -0.00004 -0.00018 0.00053 0.00035 1.89460 A7 1.97606 0.00058 0.00029 0.00166 0.00194 1.97800 A8 1.88300 0.00027 0.00066 -0.00076 -0.00009 1.88291 A9 1.91766 -0.00017 -0.00037 0.00210 0.00172 1.91938 A10 1.90738 -0.00065 0.00007 -0.00350 -0.00342 1.90396 A11 1.91148 -0.00006 -0.00029 0.00122 0.00093 1.91241 A12 1.86477 -0.00001 -0.00040 -0.00095 -0.00135 1.86342 A13 2.00645 -0.00045 -0.00024 -0.00103 -0.00128 2.00517 A14 1.88673 0.00029 0.00030 0.00311 0.00341 1.89013 A15 1.90380 -0.00001 -0.00025 -0.00244 -0.00270 1.90111 A16 1.88673 0.00029 0.00030 0.00311 0.00341 1.89013 A17 1.90380 -0.00001 -0.00025 -0.00244 -0.00270 1.90111 A18 1.87176 -0.00007 0.00018 -0.00014 0.00005 1.87180 A19 1.97606 0.00058 0.00029 0.00166 0.00194 1.97800 A20 1.90738 -0.00065 0.00007 -0.00350 -0.00342 1.90396 A21 1.91148 -0.00006 -0.00029 0.00122 0.00093 1.91241 A22 1.88300 0.00027 0.00066 -0.00076 -0.00009 1.88291 A23 1.91766 -0.00017 -0.00037 0.00210 0.00172 1.91938 A24 1.86477 -0.00001 -0.00040 -0.00095 -0.00135 1.86342 A25 1.92196 -0.00013 0.00070 -0.00300 -0.00231 1.91966 A26 1.93799 0.00006 0.00029 -0.00056 -0.00027 1.93772 A27 1.92651 0.00003 -0.00013 0.00055 0.00042 1.92693 A28 1.89240 0.00004 -0.00046 0.00183 0.00137 1.89377 A29 1.88960 0.00002 -0.00024 0.00075 0.00051 1.89011 A30 1.89425 -0.00004 -0.00018 0.00053 0.00035 1.89460 D1 -3.08993 0.00020 -0.00260 0.01748 0.01487 -3.07506 D2 -0.97685 -0.00006 -0.00186 0.01360 0.01173 -0.96511 D3 1.05002 -0.00001 -0.00216 0.01317 0.01100 1.06102 D4 -1.00453 0.00017 -0.00254 0.01686 0.01432 -0.99021 D5 1.10856 -0.00009 -0.00180 0.01298 0.01118 1.11974 D6 3.13543 -0.00004 -0.00210 0.01255 0.01044 -3.13731 D7 1.09702 0.00019 -0.00267 0.01752 0.01485 1.11187 D8 -3.07308 -0.00007 -0.00193 0.01364 0.01171 -3.06136 D9 -1.04621 -0.00002 -0.00223 0.01321 0.01098 -1.03523 D10 -3.03021 -0.00024 -0.00411 -0.01387 -0.01799 -3.04819 D11 -0.92107 0.00004 -0.00366 -0.00827 -0.01193 -0.93300 D12 1.10874 0.00011 -0.00342 -0.00804 -0.01146 1.09728 D13 1.15371 -0.00051 -0.00520 -0.01155 -0.01674 1.13697 D14 -3.02034 -0.00023 -0.00475 -0.00594 -0.01069 -3.03103 D15 -0.99052 -0.00016 -0.00451 -0.00571 -0.01022 -1.00075 D16 -0.88356 -0.00009 -0.00460 -0.00909 -0.01369 -0.89725 D17 1.22558 0.00018 -0.00415 -0.00349 -0.00764 1.21794 D18 -3.02779 0.00026 -0.00391 -0.00326 -0.00717 -3.03496 D19 3.03021 0.00024 0.00411 0.01387 0.01799 3.04819 D20 -1.15371 0.00051 0.00520 0.01155 0.01674 -1.13697 D21 0.88356 0.00009 0.00460 0.00909 0.01369 0.89725 D22 0.92107 -0.00004 0.00366 0.00827 0.01193 0.93300 D23 3.02034 0.00023 0.00475 0.00594 0.01069 3.03103 D24 -1.22558 -0.00018 0.00415 0.00349 0.00764 -1.21794 D25 -1.10874 -0.00011 0.00342 0.00804 0.01146 -1.09728 D26 0.99052 0.00016 0.00451 0.00571 0.01022 1.00075 D27 3.02779 -0.00026 0.00391 0.00326 0.00717 3.03496 D28 3.08993 -0.00020 0.00260 -0.01748 -0.01487 3.07506 D29 -1.09702 -0.00019 0.00267 -0.01752 -0.01485 -1.11187 D30 1.00453 -0.00017 0.00254 -0.01686 -0.01432 0.99021 D31 0.97685 0.00006 0.00186 -0.01360 -0.01173 0.96511 D32 3.07308 0.00007 0.00193 -0.01364 -0.01171 3.06136 D33 -1.10856 0.00009 0.00180 -0.01298 -0.01118 -1.11974 D34 -1.05002 0.00001 0.00216 -0.01317 -0.01100 -1.06102 D35 1.04621 0.00002 0.00223 -0.01321 -0.01098 1.03523 D36 -3.13543 0.00004 0.00210 -0.01255 -0.01044 3.13731 Item Value Threshold Converged? Maximum Force 0.001245 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.055817 0.001800 NO RMS Displacement 0.015124 0.001200 NO Predicted change in Energy=-2.863103D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000960 -0.011500 -0.000542 2 6 0 0.024478 -0.004081 1.521063 3 6 0 1.435718 0.016119 2.104000 4 6 0 1.504687 -0.105110 3.624647 5 6 0 2.926414 -0.211170 4.156939 6 1 0 2.915986 -0.227013 5.250858 7 1 0 3.412163 -1.125931 3.800635 8 1 0 3.521431 0.649078 3.831104 9 9 0 0.913778 1.023373 4.200515 10 1 0 0.914912 -0.974299 3.952255 11 1 0 2.001624 -0.816549 1.665804 12 1 0 1.934104 0.945086 1.797921 13 9 0 -0.665930 1.131192 1.955528 14 1 0 -0.522395 -0.876199 1.909640 15 1 0 -1.031369 0.042405 -0.358887 16 1 0 0.547539 0.852054 -0.395215 17 1 0 0.459048 -0.924373 -0.396155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521804 0.000000 3 C 2.547232 1.527030 0.000000 4 C 3.925807 2.574159 1.527030 0.000000 5 C 5.087514 3.925807 2.547232 1.521804 0.000000 6 H 6.010077 4.724605 3.486119 2.156661 1.094084 7 H 5.227543 4.234549 2.844149 2.170601 1.095304 8 H 5.245149 4.241649 2.780957 2.163025 1.095555 9 F 4.421886 3.004327 2.383769 1.397952 2.361503 10 H 4.169759 2.764940 2.160605 1.100296 2.161111 11 H 2.725339 2.142466 1.097999 2.142466 2.725339 12 H 2.808304 2.150404 1.097749 2.150404 2.808304 13 F 2.361503 1.397952 2.383769 3.004327 4.421886 14 H 2.161111 1.100296 2.160605 2.764940 4.169759 15 H 1.094084 2.156661 3.486119 4.724605 6.010077 16 H 1.095555 2.163025 2.780957 4.241649 5.245149 17 H 1.095304 2.170601 2.844149 4.234549 5.227543 6 7 8 9 10 6 H 0.000000 7 H 1.776905 0.000000 8 H 1.774767 1.778630 0.000000 9 F 2.583703 3.319840 2.660153 0.000000 10 H 2.499821 2.506440 3.073104 2.013039 0.000000 11 H 3.746495 2.577371 3.024301 3.315642 2.536471 12 H 3.776332 3.237998 2.596355 2.611446 3.060056 13 F 5.053122 5.012970 4.613481 2.747193 3.304402 14 H 4.838145 4.372525 4.729801 3.304402 2.499550 15 H 6.864652 6.197710 6.217078 5.053122 4.838145 16 H 6.217078 5.451940 5.171750 4.613481 4.729801 17 H 6.197710 5.135617 5.451940 5.012970 4.372525 11 12 13 14 15 11 H 0.000000 12 H 1.767872 0.000000 13 F 3.315642 2.611446 0.000000 14 H 2.536471 3.060056 2.013039 0.000000 15 H 3.746495 3.776332 2.583703 2.499821 0.000000 16 H 3.024301 2.596355 2.660153 3.073104 1.774767 17 H 2.577371 3.237998 3.319840 2.506440 1.776905 16 17 16 H 0.000000 17 H 1.778630 0.000000 Stoichiometry C5H10F2 Framework group CS[SG(CH2),X(C4H8F2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.359223 -0.715262 2.543757 2 6 0 0.302893 -0.169137 1.287080 3 6 0 -0.403073 -0.589684 -0.000000 4 6 0 0.302893 -0.169137 -1.287080 5 6 0 -0.359223 -0.715262 -2.543757 6 1 0 0.147653 -0.327266 -3.432326 7 1 0 -0.314240 -1.809378 -2.567808 8 1 0 -1.410136 -0.408590 -2.585875 9 9 0 0.302893 1.226135 -1.373597 10 1 0 1.356268 -0.484829 -1.249775 11 1 0 -0.496987 -1.683660 -0.000000 12 1 0 -1.419785 -0.175743 -0.000000 13 9 0 0.302893 1.226135 1.373597 14 1 0 1.356268 -0.484829 1.249775 15 1 0 0.147653 -0.327266 3.432326 16 1 0 -1.410136 -0.408590 2.585875 17 1 0 -0.314240 -1.809378 2.567808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8275573 1.5156861 1.2264362 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4604713280 Hartrees. NAtoms= 17 NActive= 17 NUniq= 10 SFac= 2.89D+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= 125 RedAO= T EigKep= 2.94D-03 NBF= 68 57 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 68 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/442735/Gau-2581.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000147 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") 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') ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=46541944. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -396.235826598 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055385 0.000039839 0.000194726 2 6 0.000241468 -0.000038042 -0.000112090 3 6 -0.000157013 0.000122378 0.000116362 4 6 0.000185409 -0.000034216 -0.000191757 5 6 -0.000199967 0.000049707 -0.000010745 6 1 0.000075085 -0.000045484 0.000186784 7 1 0.000162335 -0.000171274 -0.000023236 8 1 0.000035011 0.000007472 0.000014831 9 9 -0.000137156 0.000099374 0.000132879 10 1 0.000066301 0.000079907 0.000117492 11 1 0.000117500 -0.000120983 -0.000088491 12 1 0.000002439 0.000004635 -0.000001494 13 9 -0.000166850 0.000101401 0.000090680 14 1 -0.000084358 0.000090190 -0.000096616 15 1 -0.000152165 -0.000029974 -0.000136170 16 1 -0.000001743 0.000009980 -0.000037402 17 1 0.000069088 -0.000164910 -0.000155753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241468 RMS 0.000113911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234899 RMS 0.000095767 Search for a local minimum. Step number 4 out of a maximum of 92 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= -2.63D-05 DEPred=-2.86D-05 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 9.2254D-01 2.2668D-01 Trust test= 9.18D-01 RLast= 7.56D-02 DXMaxT set to 5.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00257 0.00273 0.00316 0.00389 0.03609 Eigenvalues --- 0.03920 0.04084 0.04771 0.05078 0.05519 Eigenvalues --- 0.05529 0.05639 0.05643 0.05856 0.08619 Eigenvalues --- 0.09525 0.09929 0.12422 0.15217 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16056 0.16831 Eigenvalues --- 0.17978 0.22297 0.23185 0.23515 0.28652 Eigenvalues --- 0.28804 0.29053 0.29523 0.31906 0.31954 Eigenvalues --- 0.32023 0.32094 0.32122 0.32138 0.32148 Eigenvalues --- 0.32156 0.32189 0.32696 0.39563 0.46382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.66347669D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85866 0.17565 -0.03431 Iteration 1 RMS(Cart)= 0.00298399 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 ClnCor: largest displacement from symmetrization is 1.72D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87579 0.00014 -0.00018 0.00068 0.00050 2.87630 R2 2.06752 0.00019 -0.00010 0.00069 0.00058 2.06810 R3 2.07030 0.00002 -0.00008 0.00021 0.00013 2.07043 R4 2.06983 0.00022 -0.00010 0.00078 0.00068 2.07050 R5 2.88567 0.00023 0.00012 0.00053 0.00065 2.88632 R6 2.64175 0.00019 -0.00031 0.00091 0.00059 2.64234 R7 2.07926 -0.00006 -0.00002 -0.00011 -0.00013 2.07913 R8 2.88567 0.00023 0.00012 0.00053 0.00065 2.88632 R9 2.07492 0.00019 -0.00015 0.00077 0.00062 2.07553 R10 2.07444 0.00001 -0.00002 0.00010 0.00007 2.07452 R11 2.87579 0.00014 -0.00018 0.00068 0.00050 2.87630 R12 2.64175 0.00019 -0.00031 0.00091 0.00059 2.64234 R13 2.07926 -0.00006 -0.00002 -0.00011 -0.00013 2.07913 R14 2.06752 0.00019 -0.00010 0.00069 0.00058 2.06810 R15 2.06983 0.00022 -0.00010 0.00078 0.00068 2.07050 R16 2.07030 0.00002 -0.00008 0.00021 0.00013 2.07043 A1 1.91966 0.00009 0.00011 0.00025 0.00036 1.92002 A2 1.92693 0.00001 -0.00002 0.00015 0.00013 1.92706 A3 1.93772 0.00009 -0.00005 0.00052 0.00047 1.93819 A4 1.89011 -0.00005 0.00000 -0.00021 -0.00021 1.88990 A5 1.89377 -0.00010 -0.00005 -0.00046 -0.00051 1.89326 A6 1.89460 -0.00005 0.00001 -0.00029 -0.00028 1.89431 A7 1.97800 0.00017 -0.00036 0.00149 0.00113 1.97913 A8 1.88291 -0.00001 -0.00019 0.00060 0.00041 1.88332 A9 1.91938 -0.00016 -0.00013 -0.00111 -0.00124 1.91814 A10 1.90396 -0.00002 0.00046 -0.00021 0.00025 1.90422 A11 1.91241 0.00003 -0.00004 0.00040 0.00036 1.91276 A12 1.86342 -0.00003 0.00031 -0.00133 -0.00102 1.86240 A13 2.00517 0.00022 0.00025 0.00062 0.00088 2.00605 A14 1.89013 -0.00007 -0.00057 0.00046 -0.00012 1.89002 A15 1.90111 -0.00006 0.00046 -0.00065 -0.00020 1.90091 A16 1.89013 -0.00007 -0.00057 0.00046 -0.00012 1.89002 A17 1.90111 -0.00006 0.00046 -0.00065 -0.00020 1.90091 A18 1.87180 0.00002 -0.00006 -0.00027 -0.00033 1.87147 A19 1.97800 0.00017 -0.00036 0.00149 0.00113 1.97913 A20 1.90396 -0.00002 0.00046 -0.00021 0.00025 1.90422 A21 1.91241 0.00003 -0.00004 0.00040 0.00036 1.91276 A22 1.88291 -0.00001 -0.00019 0.00060 0.00041 1.88332 A23 1.91938 -0.00016 -0.00013 -0.00111 -0.00124 1.91814 A24 1.86342 -0.00003 0.00031 -0.00133 -0.00102 1.86240 A25 1.91966 0.00009 0.00011 0.00025 0.00036 1.92002 A26 1.93772 0.00009 -0.00005 0.00052 0.00047 1.93819 A27 1.92693 0.00001 -0.00002 0.00015 0.00013 1.92706 A28 1.89377 -0.00010 -0.00005 -0.00046 -0.00051 1.89326 A29 1.89011 -0.00005 0.00000 -0.00021 -0.00021 1.88990 A30 1.89460 -0.00005 0.00001 -0.00029 -0.00028 1.89431 D1 -3.07506 -0.00002 -0.00131 -0.00018 -0.00149 -3.07655 D2 -0.96511 0.00006 -0.00109 0.00092 -0.00017 -0.96529 D3 1.06102 -0.00007 -0.00090 -0.00093 -0.00183 1.05919 D4 -0.99021 -0.00002 -0.00125 -0.00019 -0.00144 -0.99165 D5 1.11974 0.00006 -0.00103 0.00091 -0.00012 1.11962 D6 -3.13731 -0.00006 -0.00084 -0.00094 -0.00177 -3.13909 D7 1.11187 -0.00002 -0.00129 -0.00011 -0.00140 1.11048 D8 -3.06136 0.00006 -0.00107 0.00099 -0.00008 -3.06144 D9 -1.03523 -0.00006 -0.00087 -0.00086 -0.00173 -1.03696 D10 -3.04819 0.00007 0.00379 0.00000 0.00379 -3.04440 D11 -0.93300 0.00008 0.00280 0.00134 0.00414 -0.92886 D12 1.09728 0.00004 0.00266 0.00092 0.00358 1.10086 D13 1.13697 -0.00001 0.00395 -0.00159 0.00236 1.13933 D14 -3.03103 -0.00001 0.00295 -0.00024 0.00271 -3.02831 D15 -1.00075 -0.00005 0.00281 -0.00066 0.00215 -0.99859 D16 -0.89725 0.00001 0.00333 -0.00009 0.00324 -0.89400 D17 1.21794 0.00001 0.00234 0.00125 0.00359 1.22154 D18 -3.03496 -0.00003 0.00220 0.00083 0.00304 -3.03193 D19 3.04819 -0.00007 -0.00379 -0.00000 -0.00379 3.04440 D20 -1.13697 0.00001 -0.00395 0.00159 -0.00236 -1.13933 D21 0.89725 -0.00001 -0.00333 0.00009 -0.00324 0.89400 D22 0.93300 -0.00008 -0.00280 -0.00134 -0.00414 0.92886 D23 3.03103 0.00001 -0.00295 0.00024 -0.00271 3.02831 D24 -1.21794 -0.00001 -0.00234 -0.00125 -0.00359 -1.22154 D25 -1.09728 -0.00004 -0.00266 -0.00092 -0.00358 -1.10086 D26 1.00075 0.00005 -0.00281 0.00066 -0.00215 0.99859 D27 3.03496 0.00003 -0.00220 -0.00083 -0.00304 3.03193 D28 3.07506 0.00002 0.00131 0.00018 0.00149 3.07655 D29 -1.11187 0.00002 0.00129 0.00011 0.00140 -1.11048 D30 0.99021 0.00002 0.00125 0.00019 0.00144 0.99165 D31 0.96511 -0.00006 0.00109 -0.00092 0.00017 0.96529 D32 3.06136 -0.00006 0.00107 -0.00099 0.00008 3.06144 D33 -1.11974 -0.00006 0.00103 -0.00091 0.00012 -1.11962 D34 -1.06102 0.00007 0.00090 0.00093 0.00183 -1.05919 D35 1.03523 0.00006 0.00087 0.00086 0.00173 1.03696 D36 3.13731 0.00006 0.00084 0.00094 0.00177 3.13909 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.009057 0.001800 NO RMS Displacement 0.002983 0.001200 NO Predicted change in Energy=-2.332202D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000157 -0.013425 -0.001528 2 6 0 0.024512 -0.002687 1.520310 3 6 0 1.435723 0.019338 2.104151 4 6 0 1.505469 -0.103766 3.624958 5 6 0 2.926982 -0.213189 4.157901 6 1 0 2.916288 -0.231755 5.252083 7 1 0 3.412188 -1.127978 3.799837 8 1 0 3.523582 0.646986 3.834544 9 9 0 0.915293 1.024407 4.202942 10 1 0 0.914881 -0.972429 3.952271 11 1 0 2.003571 -0.811756 1.664664 12 1 0 1.932469 0.949627 1.799289 13 9 0 -0.667651 1.132448 1.953356 14 1 0 -0.522336 -0.874334 1.909784 15 1 0 -1.032631 0.037770 -0.359886 16 1 0 0.544940 0.850287 -0.398525 17 1 0 0.459715 -0.926464 -0.396041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522071 0.000000 3 C 2.548688 1.527374 0.000000 4 C 3.927535 2.575460 1.527374 0.000000 5 C 5.089897 3.927535 2.548688 1.522071 0.000000 6 H 6.012646 4.726624 3.487778 2.157389 1.094392 7 H 5.228246 4.235430 2.845715 2.171444 1.095662 8 H 5.250344 4.245144 2.783407 2.163408 1.095624 9 F 4.426301 3.007479 2.384520 1.398267 2.362322 10 H 4.170004 2.765428 2.161116 1.100228 2.160388 11 H 2.725288 2.142920 1.098325 2.142920 2.725288 12 H 2.811449 2.150589 1.097787 2.150589 2.811449 13 F 2.362322 1.398267 2.384520 3.007479 4.426301 14 H 2.160388 1.100228 2.161116 2.765428 4.170004 15 H 1.094392 2.157389 3.487778 4.726624 6.012646 16 H 1.095624 2.163408 2.783407 4.245144 5.250344 17 H 1.095662 2.171444 2.845715 4.235430 5.228246 6 7 8 9 10 6 H 0.000000 7 H 1.777119 0.000000 8 H 1.774939 1.778795 0.000000 9 F 2.585077 3.321106 2.661078 0.000000 10 H 2.498747 2.506785 3.072732 2.012508 0.000000 11 H 3.746869 2.577432 3.024357 3.316429 2.538544 12 H 3.779596 3.241635 2.601056 2.611089 3.060247 13 F 5.058386 5.016383 4.619629 2.752820 3.306142 14 H 4.838182 4.372312 4.731656 3.306142 2.499394 15 H 6.867373 6.198280 6.222818 5.058386 4.838182 16 H 6.222818 5.455353 5.180010 4.619629 4.731656 17 H 6.198280 5.134500 5.455353 5.016383 4.372312 11 12 13 14 15 11 H 0.000000 12 H 1.767951 0.000000 13 F 3.316429 2.611089 0.000000 14 H 2.538544 3.060247 2.012508 0.000000 15 H 3.746869 3.779596 2.585077 2.498747 0.000000 16 H 3.024357 2.601056 2.661078 3.072732 1.774939 17 H 2.577432 3.241635 3.321106 2.506785 1.777119 16 17 16 H 0.000000 17 H 1.778795 0.000000 Stoichiometry C5H10F2 Framework group CS[SG(CH2),X(C4H8F2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357377 -0.717365 2.544949 2 6 0 0.302093 -0.168547 1.287730 3 6 0 -0.404323 -0.587594 0.000000 4 6 0 0.302093 -0.168547 -1.287730 5 6 0 -0.357377 -0.717365 -2.544949 6 1 0 0.151211 -0.331130 -3.433686 7 1 0 -0.312302 -1.811871 -2.567250 8 1 0 -1.408347 -0.411057 -2.590005 9 9 0 0.302093 1.226905 -1.376410 10 1 0 1.355721 -0.483066 -1.249697 11 1 0 -0.500552 -1.681695 0.000000 12 1 0 -1.420340 -0.171847 -0.000000 13 9 0 0.302093 1.226905 1.376410 14 1 0 1.355721 -0.483066 1.249697 15 1 0 0.151211 -0.331130 3.433686 16 1 0 -1.408347 -0.411057 2.590005 17 1 0 -0.312302 -1.811871 2.567250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8244945 1.5133422 1.2245905 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3104773939 Hartrees. NAtoms= 17 NActive= 17 NUniq= 10 SFac= 2.89D+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= 125 RedAO= T EigKep= 2.95D-03 NBF= 68 57 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 68 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/442735/Gau-2581.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000387 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=46541944. 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) = -396.235828647 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015209 0.000057259 0.000103584 2 6 0.000017096 -0.000088856 0.000018462 3 6 -0.000026004 0.000049786 0.000020689 4 6 -0.000015571 -0.000086627 -0.000027963 5 6 -0.000089614 0.000064414 -0.000045384 6 1 0.000006629 -0.000017978 -0.000022553 7 1 -0.000002018 0.000009919 0.000007596 8 1 0.000019965 -0.000018093 0.000019952 9 9 0.000015340 0.000015905 -0.000040640 10 1 0.000023354 0.000009958 0.000009496 11 1 -0.000008789 0.000017220 0.000007012 12 1 -0.000001587 -0.000013798 0.000000454 13 9 0.000044107 0.000013941 0.000000243 14 1 -0.000000565 0.000011591 -0.000024497 15 1 0.000022629 -0.000019070 0.000000186 16 1 -0.000012806 -0.000015856 -0.000026620 17 1 -0.000007375 0.000010285 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103584 RMS 0.000034244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099171 RMS 0.000026338 Search for a local minimum. Step number 5 out of a maximum of 92 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 5 DE= -2.05D-06 DEPred=-2.33D-06 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 9.2254D-01 4.6078D-02 Trust test= 8.79D-01 RLast= 1.54D-02 DXMaxT set to 5.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00257 0.00288 0.00316 0.00381 0.03606 Eigenvalues --- 0.03875 0.04079 0.04788 0.05068 0.05480 Eigenvalues --- 0.05525 0.05606 0.05640 0.06330 0.08628 Eigenvalues --- 0.09535 0.09640 0.12429 0.15235 0.15675 Eigenvalues --- 0.16000 0.16000 0.16000 0.16133 0.16850 Eigenvalues --- 0.17682 0.22400 0.23187 0.23340 0.28652 Eigenvalues --- 0.29053 0.29485 0.30337 0.31921 0.31954 Eigenvalues --- 0.32017 0.32109 0.32122 0.32135 0.32148 Eigenvalues --- 0.32156 0.32598 0.34049 0.40228 0.46382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.46262796D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94957 -0.01294 0.04122 0.02215 Iteration 1 RMS(Cart)= 0.00060674 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 6.46D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87630 -0.00008 -0.00002 -0.00020 -0.00021 2.87608 R2 2.06810 -0.00002 -0.00001 -0.00002 -0.00003 2.06807 R3 2.07043 -0.00001 -0.00004 0.00001 -0.00003 2.07040 R4 2.07050 -0.00001 -0.00001 0.00002 0.00000 2.07050 R5 2.88632 -0.00010 0.00010 -0.00035 -0.00025 2.88607 R6 2.64234 -0.00001 -0.00036 0.00036 -0.00001 2.64234 R7 2.07913 -0.00002 -0.00002 -0.00005 -0.00007 2.07906 R8 2.88632 -0.00010 0.00010 -0.00035 -0.00025 2.88607 R9 2.07553 -0.00002 -0.00006 0.00003 -0.00003 2.07550 R10 2.07452 -0.00001 -0.00005 0.00001 -0.00004 2.07447 R11 2.87630 -0.00008 -0.00002 -0.00020 -0.00021 2.87608 R12 2.64234 -0.00001 -0.00036 0.00036 -0.00001 2.64234 R13 2.07913 -0.00002 -0.00002 -0.00005 -0.00007 2.07906 R14 2.06810 -0.00002 -0.00001 -0.00002 -0.00003 2.06807 R15 2.07050 -0.00001 -0.00001 0.00002 0.00000 2.07050 R16 2.07043 -0.00001 -0.00004 0.00001 -0.00003 2.07040 A1 1.92002 0.00000 0.00026 -0.00023 0.00003 1.92005 A2 1.92706 0.00005 -0.00006 0.00038 0.00032 1.92738 A3 1.93819 -0.00001 0.00005 -0.00008 -0.00003 1.93815 A4 1.88990 -0.00002 -0.00007 0.00003 -0.00003 1.88987 A5 1.89326 -0.00001 -0.00015 -0.00006 -0.00021 1.89305 A6 1.89431 -0.00002 -0.00004 -0.00005 -0.00009 1.89422 A7 1.97913 -0.00000 -0.00012 0.00010 -0.00003 1.97910 A8 1.88332 0.00001 0.00012 -0.00016 -0.00005 1.88328 A9 1.91814 -0.00001 -0.00012 0.00005 -0.00007 1.91807 A10 1.90422 -0.00003 0.00022 -0.00047 -0.00025 1.90396 A11 1.91276 0.00002 -0.00013 0.00040 0.00027 1.91303 A12 1.86240 0.00001 0.00006 0.00007 0.00013 1.86253 A13 2.00605 -0.00007 -0.00001 -0.00019 -0.00020 2.00585 A14 1.89002 0.00002 -0.00015 0.00022 0.00007 1.89008 A15 1.90091 0.00002 0.00013 -0.00009 0.00004 1.90095 A16 1.89002 0.00002 -0.00015 0.00022 0.00007 1.89008 A17 1.90091 0.00002 0.00013 -0.00009 0.00004 1.90095 A18 1.87147 -0.00001 0.00005 -0.00006 -0.00001 1.87146 A19 1.97913 -0.00000 -0.00012 0.00010 -0.00003 1.97910 A20 1.90422 -0.00003 0.00022 -0.00047 -0.00025 1.90396 A21 1.91276 0.00002 -0.00013 0.00040 0.00027 1.91303 A22 1.88332 0.00001 0.00012 -0.00016 -0.00005 1.88328 A23 1.91814 -0.00001 -0.00012 0.00005 -0.00007 1.91807 A24 1.86240 0.00001 0.00006 0.00007 0.00013 1.86253 A25 1.92002 0.00000 0.00026 -0.00023 0.00003 1.92005 A26 1.93819 -0.00001 0.00005 -0.00008 -0.00003 1.93815 A27 1.92706 0.00005 -0.00006 0.00038 0.00032 1.92738 A28 1.89326 -0.00001 -0.00015 -0.00006 -0.00021 1.89305 A29 1.88990 -0.00002 -0.00007 0.00003 -0.00003 1.88987 A30 1.89431 -0.00002 -0.00004 -0.00005 -0.00009 1.89422 D1 -3.07655 0.00001 -0.00138 0.00016 -0.00122 -3.07778 D2 -0.96529 -0.00003 -0.00110 -0.00049 -0.00159 -0.96688 D3 1.05919 -0.00001 -0.00103 -0.00047 -0.00150 1.05770 D4 -0.99165 0.00002 -0.00133 0.00029 -0.00104 -0.99269 D5 1.11962 -0.00002 -0.00106 -0.00036 -0.00141 1.11821 D6 -3.13909 -0.00000 -0.00099 -0.00033 -0.00132 -3.14041 D7 1.11048 0.00002 -0.00139 0.00043 -0.00096 1.10952 D8 -3.06144 -0.00001 -0.00112 -0.00021 -0.00133 -3.06277 D9 -1.03696 0.00000 -0.00105 -0.00019 -0.00124 -1.03820 D10 -3.04440 -0.00001 0.00014 -0.00050 -0.00035 -3.04475 D11 -0.92886 -0.00001 -0.00017 -0.00018 -0.00035 -0.92921 D12 1.10086 -0.00000 -0.00013 -0.00018 -0.00030 1.10056 D13 1.13933 0.00000 -0.00008 -0.00002 -0.00010 1.13923 D14 -3.02831 0.00000 -0.00039 0.00030 -0.00009 -3.02841 D15 -0.99859 0.00001 -0.00035 0.00030 -0.00005 -0.99864 D16 -0.89400 -0.00001 -0.00020 -0.00006 -0.00026 -0.89427 D17 1.22154 -0.00001 -0.00051 0.00026 -0.00026 1.22128 D18 -3.03193 0.00000 -0.00047 0.00025 -0.00021 -3.03214 D19 3.04440 0.00001 -0.00014 0.00050 0.00035 3.04475 D20 -1.13933 -0.00000 0.00008 0.00002 0.00010 -1.13923 D21 0.89400 0.00001 0.00020 0.00006 0.00026 0.89427 D22 0.92886 0.00001 0.00017 0.00018 0.00035 0.92921 D23 3.02831 -0.00000 0.00039 -0.00030 0.00009 3.02841 D24 -1.22154 0.00001 0.00051 -0.00026 0.00026 -1.22128 D25 -1.10086 0.00000 0.00013 0.00018 0.00030 -1.10056 D26 0.99859 -0.00001 0.00035 -0.00030 0.00005 0.99864 D27 3.03193 -0.00000 0.00047 -0.00025 0.00021 3.03214 D28 3.07655 -0.00001 0.00138 -0.00016 0.00122 3.07778 D29 -1.11048 -0.00002 0.00139 -0.00043 0.00096 -1.10952 D30 0.99165 -0.00002 0.00133 -0.00029 0.00104 0.99269 D31 0.96529 0.00003 0.00110 0.00049 0.00159 0.96688 D32 3.06144 0.00001 0.00112 0.00021 0.00133 3.06277 D33 -1.11962 0.00002 0.00106 0.00036 0.00141 -1.11821 D34 -1.05919 0.00001 0.00103 0.00047 0.00150 -1.05770 D35 1.03696 -0.00000 0.00105 0.00019 0.00124 1.03820 D36 3.13909 0.00000 0.00099 0.00033 0.00132 3.14041 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001735 0.001800 YES RMS Displacement 0.000607 0.001200 YES Predicted change in Energy=-1.730630D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5221 -DE/DX = -0.0001 ! ! R2 R(1,15) 1.0944 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0956 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5274 -DE/DX = -0.0001 ! ! R6 R(2,13) 1.3983 -DE/DX = 0.0 ! ! R7 R(2,14) 1.1002 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5274 -DE/DX = -0.0001 ! ! R9 R(3,11) 1.0983 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0978 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5221 -DE/DX = -0.0001 ! ! R12 R(4,9) 1.3983 -DE/DX = 0.0 ! ! R13 R(4,10) 1.1002 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0944 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0957 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.0091 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.4123 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.0499 -DE/DX = 0.0 ! ! A4 A(15,1,16) 108.2834 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.4757 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.5362 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3957 -DE/DX = 0.0 ! ! A8 A(1,2,13) 107.9063 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.9011 -DE/DX = 0.0 ! ! A10 A(3,2,13) 109.1035 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.5932 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.7074 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.938 -DE/DX = -0.0001 ! ! A14 A(2,3,11) 108.2899 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.9141 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.2899 -DE/DX = 0.0 ! ! A17 A(4,3,12) 108.9141 -DE/DX = 0.0 ! ! A18 A(11,3,12) 107.2276 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.3957 -DE/DX = 0.0 ! ! A20 A(3,4,9) 109.1035 -DE/DX = 0.0 ! ! A21 A(3,4,10) 109.5932 -DE/DX = 0.0 ! ! A22 A(5,4,9) 107.9063 -DE/DX = 0.0 ! ! A23 A(5,4,10) 109.9011 -DE/DX = 0.0 ! ! A24 A(9,4,10) 106.7074 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.0091 -DE/DX = 0.0 ! ! A26 A(4,5,7) 111.0499 -DE/DX = 0.0 ! ! A27 A(4,5,8) 110.4123 -DE/DX = 0.0 ! ! A28 A(6,5,7) 108.4757 -DE/DX = 0.0 ! ! A29 A(6,5,8) 108.2834 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.5362 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -176.2736 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -55.3068 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 60.6874 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) -56.8175 -DE/DX = 0.0 ! ! D5 D(16,1,2,13) 64.1493 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) -179.8565 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 63.6256 -DE/DX = 0.0 ! ! D8 D(17,1,2,13) -175.4076 -DE/DX = 0.0 ! ! D9 D(17,1,2,14) -59.4135 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -174.4311 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -53.2197 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 63.0748 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 65.2789 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) -173.5097 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -57.2152 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -51.2226 -DE/DX = 0.0 ! ! D17 D(14,2,3,11) 69.9888 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -173.7167 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 174.4311 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -65.2789 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 51.2226 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 53.2197 -DE/DX = 0.0 ! ! D23 D(11,3,4,9) 173.5097 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) -69.9888 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -63.0748 -DE/DX = 0.0 ! ! D26 D(12,3,4,9) 57.2152 -DE/DX = 0.0 ! ! D27 D(12,3,4,10) 173.7167 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 176.2736 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) -63.6256 -DE/DX = 0.0 ! ! D30 D(3,4,5,8) 56.8175 -DE/DX = 0.0 ! ! D31 D(9,4,5,6) 55.3068 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 175.4076 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -64.1493 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) -60.6874 -DE/DX = 0.0 ! ! D35 D(10,4,5,7) 59.4135 -DE/DX = 0.0 ! ! D36 D(10,4,5,8) 179.8565 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000157 -0.013425 -0.001528 2 6 0 0.024512 -0.002687 1.520310 3 6 0 1.435723 0.019338 2.104151 4 6 0 1.505469 -0.103766 3.624958 5 6 0 2.926982 -0.213189 4.157901 6 1 0 2.916288 -0.231755 5.252083 7 1 0 3.412188 -1.127978 3.799837 8 1 0 3.523582 0.646986 3.834544 9 9 0 0.915293 1.024407 4.202942 10 1 0 0.914881 -0.972429 3.952271 11 1 0 2.003571 -0.811756 1.664664 12 1 0 1.932469 0.949627 1.799289 13 9 0 -0.667651 1.132448 1.953356 14 1 0 -0.522336 -0.874334 1.909784 15 1 0 -1.032631 0.037770 -0.359886 16 1 0 0.544940 0.850287 -0.398525 17 1 0 0.459715 -0.926464 -0.396041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522071 0.000000 3 C 2.548688 1.527374 0.000000 4 C 3.927535 2.575460 1.527374 0.000000 5 C 5.089897 3.927535 2.548688 1.522071 0.000000 6 H 6.012646 4.726624 3.487778 2.157389 1.094392 7 H 5.228246 4.235430 2.845715 2.171444 1.095662 8 H 5.250344 4.245144 2.783407 2.163408 1.095624 9 F 4.426301 3.007479 2.384520 1.398267 2.362322 10 H 4.170004 2.765428 2.161116 1.100228 2.160388 11 H 2.725288 2.142920 1.098325 2.142920 2.725288 12 H 2.811449 2.150589 1.097787 2.150589 2.811449 13 F 2.362322 1.398267 2.384520 3.007479 4.426301 14 H 2.160388 1.100228 2.161116 2.765428 4.170004 15 H 1.094392 2.157389 3.487778 4.726624 6.012646 16 H 1.095624 2.163408 2.783407 4.245144 5.250344 17 H 1.095662 2.171444 2.845715 4.235430 5.228246 6 7 8 9 10 6 H 0.000000 7 H 1.777119 0.000000 8 H 1.774939 1.778795 0.000000 9 F 2.585077 3.321106 2.661078 0.000000 10 H 2.498747 2.506785 3.072732 2.012508 0.000000 11 H 3.746869 2.577432 3.024357 3.316429 2.538544 12 H 3.779596 3.241635 2.601056 2.611089 3.060247 13 F 5.058386 5.016383 4.619629 2.752820 3.306142 14 H 4.838182 4.372312 4.731656 3.306142 2.499394 15 H 6.867373 6.198280 6.222818 5.058386 4.838182 16 H 6.222818 5.455353 5.180010 4.619629 4.731656 17 H 6.198280 5.134500 5.455353 5.016383 4.372312 11 12 13 14 15 11 H 0.000000 12 H 1.767951 0.000000 13 F 3.316429 2.611089 0.000000 14 H 2.538544 3.060247 2.012508 0.000000 15 H 3.746869 3.779596 2.585077 2.498747 0.000000 16 H 3.024357 2.601056 2.661078 3.072732 1.774939 17 H 2.577432 3.241635 3.321106 2.506785 1.777119 16 17 16 H 0.000000 17 H 1.778795 0.000000 Stoichiometry C5H10F2 Framework group CS[SG(CH2),X(C4H8F2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357377 -0.717365 2.544949 2 6 0 0.302093 -0.168547 1.287730 3 6 0 -0.404323 -0.587594 0.000000 4 6 0 0.302093 -0.168547 -1.287730 5 6 0 -0.357377 -0.717365 -2.544949 6 1 0 0.151211 -0.331130 -3.433686 7 1 0 -0.312302 -1.811871 -2.567250 8 1 0 -1.408347 -0.411057 -2.590005 9 9 0 0.302093 1.226905 -1.376410 10 1 0 1.355721 -0.483066 -1.249697 11 1 0 -0.500552 -1.681695 -0.000000 12 1 0 -1.420340 -0.171847 0.000000 13 9 0 0.302093 1.226905 1.376410 14 1 0 1.355721 -0.483066 1.249697 15 1 0 0.151211 -0.331130 3.433686 16 1 0 -1.408347 -0.411057 2.590005 17 1 0 -0.312302 -1.811871 2.567250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8244945 1.5133422 1.2245905 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.65837 -24.65836 -10.26220 -10.26220 -10.19243 Alpha occ. eigenvalues -- -10.18378 -10.18377 -1.16850 -1.16235 -0.80725 Alpha occ. eigenvalues -- -0.75886 -0.69862 -0.61070 -0.59122 -0.51070 Alpha occ. eigenvalues -- -0.48594 -0.47558 -0.46700 -0.42826 -0.42106 Alpha occ. eigenvalues -- -0.40070 -0.39746 -0.38868 -0.38249 -0.37814 Alpha occ. eigenvalues -- -0.33974 -0.32216 -0.31398 -0.30221 Alpha virt. eigenvalues -- 0.08472 0.10690 0.10696 0.11752 0.13678 Alpha virt. eigenvalues -- 0.15009 0.16318 0.17157 0.17595 0.18442 Alpha virt. eigenvalues -- 0.19640 0.19641 0.24373 0.25379 0.25961 Alpha virt. eigenvalues -- 0.26737 0.48600 0.50848 0.51128 0.55696 Alpha virt. eigenvalues -- 0.57232 0.58671 0.58897 0.62138 0.63014 Alpha virt. eigenvalues -- 0.66947 0.69520 0.70099 0.76634 0.78575 Alpha virt. eigenvalues -- 0.82310 0.87320 0.87641 0.88871 0.89513 Alpha virt. eigenvalues -- 0.91340 0.91638 0.94303 0.95472 0.96699 Alpha virt. eigenvalues -- 0.99309 1.01418 1.08901 1.14391 1.26966 Alpha virt. eigenvalues -- 1.26996 1.30713 1.32425 1.36692 1.37996 Alpha virt. eigenvalues -- 1.40817 1.44597 1.48121 1.49842 1.62215 Alpha virt. eigenvalues -- 1.66842 1.74660 1.78655 1.79753 1.80836 Alpha virt. eigenvalues -- 1.85020 1.85306 1.89218 1.91460 1.95158 Alpha virt. eigenvalues -- 1.95771 1.98212 2.00124 2.01961 2.05747 Alpha virt. eigenvalues -- 2.08783 2.12211 2.20526 2.21383 2.21566 Alpha virt. eigenvalues -- 2.22383 2.23073 2.27871 2.31468 2.43922 Alpha virt. eigenvalues -- 2.50237 2.57334 2.59454 2.63866 2.64446 Alpha virt. eigenvalues -- 2.76553 2.79591 3.04860 3.05583 4.06409 Alpha virt. eigenvalues -- 4.18601 4.24877 4.34125 4.39133 4.55119 Alpha virt. eigenvalues -- 4.57940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.188751 0.358077 -0.045796 0.004360 -0.000139 0.000002 2 C 0.358077 4.607293 0.345172 -0.023386 0.004360 -0.000103 3 C -0.045796 0.345172 5.271018 0.345172 -0.045796 0.005319 4 C 0.004360 -0.023386 0.345172 4.607293 0.358077 -0.023908 5 C -0.000139 0.004360 -0.045796 0.358077 5.188751 0.368038 6 H 0.000002 -0.000103 0.005319 -0.023908 0.368038 0.548952 7 H -0.000001 -0.000082 -0.000630 -0.020170 0.339387 -0.026952 8 H 0.000001 -0.000031 -0.010041 -0.026120 0.367098 -0.029707 9 F 0.000035 0.000748 -0.038151 0.250969 -0.036448 0.000927 10 H -0.000001 -0.007986 -0.065913 0.365998 -0.060389 -0.005157 11 H -0.001882 -0.027513 0.313818 -0.027513 -0.001882 -0.000070 12 H -0.007143 -0.030760 0.348006 -0.030760 -0.007143 -0.000119 13 F -0.036448 0.250969 -0.038151 0.000748 0.000035 0.000001 14 H -0.060389 0.365998 -0.065913 -0.007986 -0.000001 0.000001 15 H 0.368038 -0.023908 0.005319 -0.000103 0.000002 -0.000000 16 H 0.367098 -0.026120 -0.010041 -0.000031 0.000001 0.000000 17 H 0.339387 -0.020170 -0.000630 -0.000082 -0.000001 -0.000000 7 8 9 10 11 12 1 C -0.000001 0.000001 0.000035 -0.000001 -0.001882 -0.007143 2 C -0.000082 -0.000031 0.000748 -0.007986 -0.027513 -0.030760 3 C -0.000630 -0.010041 -0.038151 -0.065913 0.313818 0.348006 4 C -0.020170 -0.026120 0.250969 0.365998 -0.027513 -0.030760 5 C 0.339387 0.367098 -0.036448 -0.060389 -0.001882 -0.007143 6 H -0.026952 -0.029707 0.000927 -0.005157 -0.000070 -0.000119 7 H 0.588470 -0.027744 0.002475 0.001143 0.001296 0.000344 8 H -0.027744 0.557009 0.000626 0.006026 0.000435 0.005078 9 F 0.002475 0.000626 9.170955 -0.034613 0.002478 0.000592 10 H 0.001143 0.006026 -0.034613 0.669598 0.002054 0.006433 11 H 0.001296 0.000435 0.002478 0.002054 0.625238 -0.027048 12 H 0.000344 0.005078 0.000592 0.006433 -0.027048 0.574760 13 F 0.000000 -0.000001 0.001264 -0.000159 0.002478 0.000592 14 H 0.000014 0.000006 -0.000159 0.005868 0.002054 0.006433 15 H -0.000000 0.000000 0.000001 0.000001 -0.000070 -0.000119 16 H 0.000000 -0.000001 -0.000001 0.000006 0.000435 0.005078 17 H -0.000001 0.000000 0.000000 0.000014 0.001296 0.000344 13 14 15 16 17 1 C -0.036448 -0.060389 0.368038 0.367098 0.339387 2 C 0.250969 0.365998 -0.023908 -0.026120 -0.020170 3 C -0.038151 -0.065913 0.005319 -0.010041 -0.000630 4 C 0.000748 -0.007986 -0.000103 -0.000031 -0.000082 5 C 0.000035 -0.000001 0.000002 0.000001 -0.000001 6 H 0.000001 0.000001 -0.000000 0.000000 -0.000000 7 H 0.000000 0.000014 -0.000000 0.000000 -0.000001 8 H -0.000001 0.000006 0.000000 -0.000001 0.000000 9 F 0.001264 -0.000159 0.000001 -0.000001 0.000000 10 H -0.000159 0.005868 0.000001 0.000006 0.000014 11 H 0.002478 0.002054 -0.000070 0.000435 0.001296 12 H 0.000592 0.006433 -0.000119 0.005078 0.000344 13 F 9.170955 -0.034613 0.000927 0.000626 0.002475 14 H -0.034613 0.669598 -0.005157 0.006026 0.001143 15 H 0.000927 -0.005157 0.548952 -0.029707 -0.026952 16 H 0.000626 0.006026 -0.029707 0.557009 -0.027744 17 H 0.002475 0.001143 -0.026952 -0.027744 0.588470 Mulliken charges: 1 1 C -0.473949 2 C 0.227443 3 C -0.312763 4 C 0.227443 5 C -0.473949 6 H 0.162776 7 H 0.142451 8 H 0.157365 9 F -0.321696 10 H 0.117077 11 H 0.134397 12 H 0.155433 13 F -0.321696 14 H 0.117077 15 H 0.162776 16 H 0.157365 17 H 0.142451 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011357 2 C 0.344521 3 C -0.022934 4 C 0.344521 5 C -0.011357 9 F -0.321696 13 F -0.321696 Electronic spatial extent (au): = 974.8792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2772 Y= -3.1678 Z= -0.0000 Tot= 3.1799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0375 YY= -45.1065 ZZ= -40.8418 XY= -1.1515 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2911 YY= -2.7779 ZZ= 1.4868 XY= -1.1515 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.2528 YYY= 13.6849 ZZZ= -0.0000 XYY= 0.7548 XXY= 6.7245 XXZ= -0.0000 XZZ= 2.3246 YZZ= 1.3165 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -103.3625 YYYY= -210.2491 ZZZZ= -863.1985 XXXY= -26.8836 XXXZ= 0.0000 YYYX= -25.8355 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.8229 XXZZ= -163.2059 YYZZ= -190.5847 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -10.7127 N-N= 3.323104773939D+02 E-N=-1.595594286146D+03 KE= 3.930320747816D+02 Symmetry A' KE= 2.140929657040D+02 Symmetry A" KE= 1.789391090776D+02 B after Tr= -0.010747 0.002890 0.007701 Rot= 0.999990 0.002573 -0.000176 0.003656 Ang= 0.51 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 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 F,4,B8,3,A7,2,D6,0 H,4,B9,3,A8,2,D7,0 H,3,B10,2,A9,1,D8,0 H,3,B11,2,A10,1,D9,0 F,2,B12,1,A11,3,D10,0 H,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.52207078 B2=1.52737442 B3=1.52737442 B4=1.52207078 B5=1.09439201 B6=1.0956616 B7=1.09562448 B8=1.39826653 B9=1.10022791 B10=1.09832476 B11=1.09778693 B12=1.39826653 B13=1.10022791 B14=1.09439201 B15=1.09562448 B16=1.0956616 A1=113.39569697 A2=114.9379823 A3=113.39569697 A4=110.00911954 A5=111.04992095 A6=110.41234502 A7=109.103539 A8=109.59316372 A9=108.28990304 A10=108.91409057 A11=107.90632942 A12=109.90108695 A13=110.00911954 A14=110.41234502 A15=111.04992095 D1=-174.43110405 D2=174.43110405 D3=176.27355605 D4=-63.62559836 D5=56.81746808 D6=-65.27889772 D7=51.2226196 D8=-53.21965552 D9=63.07478025 D10=120.96678819 D11=-123.0390725 D12=-176.27355605 D13=-56.81746808 D14=63.62559836 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C5H10F2\BESSELMAN\17-Jan-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H10F2 R,S 2,4-dif luoropentane\\0,1\C,0.0001571419,-0.013424939,-0.0015281259\C,0.024511 635,-0.002686806,1.5203099111\C,1.435722682,0.0193380531,2.1041514177\ C,1.5054689133,-0.1037662579,3.6249582465\C,2.9269816689,-0.2131888508 ,4.1579006836\H,2.9162879743,-0.2317549254,5.2520829479\H,3.4121875378 ,-1.1279782684,3.7998365306\H,3.5235820456,0.6469862658,3.8345436723\F ,0.9152925905,1.0244074084,4.2029421424\H,0.9148812146,-0.9724285017,3 .9522708509\H,2.0035710037,-0.8117556399,1.6646644097\H,1.9324693106,0 .9496272859,1.7992893662\F,-0.6676513058,1.1324477305,1.9533564958\H,- 0.5223357453,-0.8743344481,1.9097836524\H,-1.0326314915,0.0377698078,- 0.3598863521\H,0.5449403515,0.8502868432,-0.3985246108\H,0.4597151947, -0.9264638219,-0.3960414285\\Version=ES64L-G16RevC.01\State=1-A'\HF=-3 96.2358286\RMSD=2.820e-09\RMSF=3.424e-05\Dipole=0.6464518,-0.9470412,- 0.5003657\Quadrupole=-0.1632282,-0.2187591,0.3819873,1.3642646,0.95819 95,-1.0235735\PG=CS [SG(C1H2),X(C4H8F2)]\\@ The archive entry for this job was punched. Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 3 minutes 16.9 seconds. Elapsed time: 0 days 0 hours 3 minutes 17.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 17 11:56:04 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/442735/Gau-2581.chk" ------------------------------- C5H10F2 R,S 2,4-difluoropentane ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0001571419,-0.013424939,-0.0015281259 C,0,0.024511635,-0.002686806,1.5203099111 C,0,1.435722682,0.0193380531,2.1041514177 C,0,1.5054689133,-0.1037662579,3.6249582465 C,0,2.9269816689,-0.2131888508,4.1579006836 H,0,2.9162879743,-0.2317549254,5.2520829479 H,0,3.4121875378,-1.1279782684,3.7998365306 H,0,3.5235820456,0.6469862658,3.8345436723 F,0,0.9152925905,1.0244074084,4.2029421424 H,0,0.9148812146,-0.9724285017,3.9522708509 H,0,2.0035710037,-0.8117556399,1.6646644097 H,0,1.9324693106,0.9496272859,1.7992893662 F,0,-0.6676513058,1.1324477305,1.9533564958 H,0,-0.5223357453,-0.8743344481,1.9097836524 H,0,-1.0326314915,0.0377698078,-0.3598863521 H,0,0.5449403515,0.8502868432,-0.3985246108 H,0,0.4597151947,-0.9264638219,-0.3960414285 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5221 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0944 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0956 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0957 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5274 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.3983 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.1002 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5274 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0983 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.0978 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5221 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.3983 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.1002 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0944 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0957 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.0956 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 110.0091 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 110.4123 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 111.0499 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 108.2834 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 108.4757 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 108.5362 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.3957 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 107.9063 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 109.9011 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 109.1035 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 109.5932 calculate D2E/DX2 analytically ! ! A12 A(13,2,14) 106.7074 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.938 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 108.2899 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 108.9141 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 108.2899 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 108.9141 calculate D2E/DX2 analytically ! ! A18 A(11,3,12) 107.2276 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.3957 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 109.1035 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 109.5932 calculate D2E/DX2 analytically ! ! A22 A(5,4,9) 107.9063 calculate D2E/DX2 analytically ! ! A23 A(5,4,10) 109.9011 calculate D2E/DX2 analytically ! ! A24 A(9,4,10) 106.7074 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 110.0091 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 111.0499 calculate D2E/DX2 analytically ! ! A27 A(4,5,8) 110.4123 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 108.4757 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 108.2834 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 108.5362 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -176.2736 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,13) -55.3068 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,14) 60.6874 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,3) -56.8175 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,13) 64.1493 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,14) -179.8565 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) 63.6256 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,13) -175.4076 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,14) -59.4135 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -174.4311 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,11) -53.2197 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 63.0748 calculate D2E/DX2 analytically ! ! D13 D(13,2,3,4) 65.2789 calculate D2E/DX2 analytically ! ! D14 D(13,2,3,11) -173.5097 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,12) -57.2152 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,4) -51.2226 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,11) 69.9888 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,12) -173.7167 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 174.4311 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) -65.2789 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 51.2226 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,5) 53.2197 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,9) 173.5097 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,10) -69.9888 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,5) -63.0748 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,9) 57.2152 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,10) 173.7167 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 176.2736 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,7) -63.6256 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,8) 56.8175 calculate D2E/DX2 analytically ! ! D31 D(9,4,5,6) 55.3068 calculate D2E/DX2 analytically ! ! D32 D(9,4,5,7) 175.4076 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,8) -64.1493 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,6) -60.6874 calculate D2E/DX2 analytically ! ! D35 D(10,4,5,7) 59.4135 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,8) 179.8565 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 0.000157 -0.013425 -0.001528 2 6 0 0.024512 -0.002687 1.520310 3 6 0 1.435723 0.019338 2.104151 4 6 0 1.505469 -0.103766 3.624958 5 6 0 2.926982 -0.213189 4.157901 6 1 0 2.916288 -0.231755 5.252083 7 1 0 3.412188 -1.127978 3.799837 8 1 0 3.523582 0.646986 3.834544 9 9 0 0.915293 1.024407 4.202942 10 1 0 0.914881 -0.972429 3.952271 11 1 0 2.003571 -0.811756 1.664664 12 1 0 1.932469 0.949627 1.799289 13 9 0 -0.667651 1.132448 1.953356 14 1 0 -0.522336 -0.874334 1.909784 15 1 0 -1.032631 0.037770 -0.359886 16 1 0 0.544940 0.850287 -0.398525 17 1 0 0.459715 -0.926464 -0.396041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522071 0.000000 3 C 2.548688 1.527374 0.000000 4 C 3.927535 2.575460 1.527374 0.000000 5 C 5.089897 3.927535 2.548688 1.522071 0.000000 6 H 6.012646 4.726624 3.487778 2.157389 1.094392 7 H 5.228246 4.235430 2.845715 2.171444 1.095662 8 H 5.250344 4.245144 2.783407 2.163408 1.095624 9 F 4.426301 3.007479 2.384520 1.398267 2.362322 10 H 4.170004 2.765428 2.161116 1.100228 2.160388 11 H 2.725288 2.142920 1.098325 2.142920 2.725288 12 H 2.811449 2.150589 1.097787 2.150589 2.811449 13 F 2.362322 1.398267 2.384520 3.007479 4.426301 14 H 2.160388 1.100228 2.161116 2.765428 4.170004 15 H 1.094392 2.157389 3.487778 4.726624 6.012646 16 H 1.095624 2.163408 2.783407 4.245144 5.250344 17 H 1.095662 2.171444 2.845715 4.235430 5.228246 6 7 8 9 10 6 H 0.000000 7 H 1.777119 0.000000 8 H 1.774939 1.778795 0.000000 9 F 2.585077 3.321106 2.661078 0.000000 10 H 2.498747 2.506785 3.072732 2.012508 0.000000 11 H 3.746869 2.577432 3.024357 3.316429 2.538544 12 H 3.779596 3.241635 2.601056 2.611089 3.060247 13 F 5.058386 5.016383 4.619629 2.752820 3.306142 14 H 4.838182 4.372312 4.731656 3.306142 2.499394 15 H 6.867373 6.198280 6.222818 5.058386 4.838182 16 H 6.222818 5.455353 5.180010 4.619629 4.731656 17 H 6.198280 5.134500 5.455353 5.016383 4.372312 11 12 13 14 15 11 H 0.000000 12 H 1.767951 0.000000 13 F 3.316429 2.611089 0.000000 14 H 2.538544 3.060247 2.012508 0.000000 15 H 3.746869 3.779596 2.585077 2.498747 0.000000 16 H 3.024357 2.601056 2.661078 3.072732 1.774939 17 H 2.577432 3.241635 3.321106 2.506785 1.777119 16 17 16 H 0.000000 17 H 1.778795 0.000000 Stoichiometry C5H10F2 Framework group CS[SG(CH2),X(C4H8F2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357377 -0.717365 2.544949 2 6 0 0.302093 -0.168547 1.287730 3 6 0 -0.404323 -0.587594 0.000000 4 6 0 0.302093 -0.168547 -1.287730 5 6 0 -0.357377 -0.717365 -2.544949 6 1 0 0.151211 -0.331130 -3.433686 7 1 0 -0.312302 -1.811871 -2.567250 8 1 0 -1.408347 -0.411057 -2.590005 9 9 0 0.302093 1.226905 -1.376410 10 1 0 1.355721 -0.483066 -1.249697 11 1 0 -0.500552 -1.681695 0.000000 12 1 0 -1.420340 -0.171847 0.000000 13 9 0 0.302093 1.226905 1.376410 14 1 0 1.355721 -0.483066 1.249697 15 1 0 0.151211 -0.331130 3.433686 16 1 0 -1.408347 -0.411057 2.590005 17 1 0 -0.312302 -1.811871 2.567250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8244945 1.5133422 1.2245905 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3104773939 Hartrees. NAtoms= 17 NActive= 17 NUniq= 10 SFac= 2.89D+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= 125 RedAO= T EigKep= 2.95D-03 NBF= 68 57 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 68 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/442735/Gau-2581.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=46541944. 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) = -396.235828647 A.U. after 1 cycles NFock= 1 Conv=0.68D-09 -V/T= 2.0082 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 125 NOA= 29 NOB= 29 NVA= 96 NVB= 96 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. Keep R1 ints in memory in symmetry-blocked form, NReq=46549014. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 8.44D-15 3.03D-09 XBig12= 3.18D+01 1.86D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 8.44D-15 3.03D-09 XBig12= 3.10D+00 2.95D-01. 33 vectors produced by pass 2 Test12= 8.44D-15 3.03D-09 XBig12= 4.87D-02 3.18D-02. 33 vectors produced by pass 3 Test12= 8.44D-15 3.03D-09 XBig12= 2.35D-04 1.83D-03. 33 vectors produced by pass 4 Test12= 8.44D-15 3.03D-09 XBig12= 6.29D-07 8.70D-05. 23 vectors produced by pass 5 Test12= 8.44D-15 3.03D-09 XBig12= 5.84D-10 2.91D-06. 4 vectors produced by pass 6 Test12= 8.44D-15 3.03D-09 XBig12= 3.89D-13 8.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 192 with 33 vectors. Isotropic polarizability for W= 0.000000 54.93 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.65837 -24.65836 -10.26220 -10.26220 -10.19243 Alpha occ. eigenvalues -- -10.18378 -10.18377 -1.16850 -1.16235 -0.80725 Alpha occ. eigenvalues -- -0.75886 -0.69862 -0.61070 -0.59122 -0.51070 Alpha occ. eigenvalues -- -0.48594 -0.47558 -0.46700 -0.42826 -0.42106 Alpha occ. eigenvalues -- -0.40070 -0.39746 -0.38868 -0.38249 -0.37814 Alpha occ. eigenvalues -- -0.33974 -0.32216 -0.31398 -0.30221 Alpha virt. eigenvalues -- 0.08472 0.10690 0.10696 0.11752 0.13678 Alpha virt. eigenvalues -- 0.15009 0.16318 0.17157 0.17595 0.18442 Alpha virt. eigenvalues -- 0.19640 0.19641 0.24373 0.25379 0.25961 Alpha virt. eigenvalues -- 0.26737 0.48600 0.50848 0.51128 0.55696 Alpha virt. eigenvalues -- 0.57232 0.58671 0.58897 0.62138 0.63014 Alpha virt. eigenvalues -- 0.66947 0.69520 0.70099 0.76634 0.78575 Alpha virt. eigenvalues -- 0.82310 0.87320 0.87641 0.88871 0.89513 Alpha virt. eigenvalues -- 0.91340 0.91638 0.94303 0.95472 0.96699 Alpha virt. eigenvalues -- 0.99309 1.01418 1.08901 1.14391 1.26966 Alpha virt. eigenvalues -- 1.26996 1.30713 1.32425 1.36692 1.37996 Alpha virt. eigenvalues -- 1.40817 1.44597 1.48121 1.49842 1.62215 Alpha virt. eigenvalues -- 1.66842 1.74660 1.78655 1.79753 1.80836 Alpha virt. eigenvalues -- 1.85020 1.85306 1.89218 1.91460 1.95158 Alpha virt. eigenvalues -- 1.95771 1.98212 2.00124 2.01961 2.05747 Alpha virt. eigenvalues -- 2.08783 2.12211 2.20526 2.21383 2.21566 Alpha virt. eigenvalues -- 2.22383 2.23073 2.27871 2.31468 2.43922 Alpha virt. eigenvalues -- 2.50237 2.57334 2.59454 2.63866 2.64446 Alpha virt. eigenvalues -- 2.76553 2.79591 3.04860 3.05583 4.06409 Alpha virt. eigenvalues -- 4.18601 4.24877 4.34125 4.39133 4.55119 Alpha virt. eigenvalues -- 4.57940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.188751 0.358077 -0.045796 0.004360 -0.000139 0.000002 2 C 0.358077 4.607293 0.345172 -0.023386 0.004360 -0.000103 3 C -0.045796 0.345172 5.271017 0.345172 -0.045796 0.005319 4 C 0.004360 -0.023386 0.345172 4.607293 0.358077 -0.023908 5 C -0.000139 0.004360 -0.045796 0.358077 5.188751 0.368038 6 H 0.000002 -0.000103 0.005319 -0.023908 0.368038 0.548952 7 H -0.000001 -0.000082 -0.000630 -0.020170 0.339387 -0.026952 8 H 0.000001 -0.000031 -0.010041 -0.026120 0.367098 -0.029707 9 F 0.000035 0.000748 -0.038151 0.250969 -0.036448 0.000927 10 H -0.000001 -0.007986 -0.065913 0.365998 -0.060389 -0.005157 11 H -0.001882 -0.027513 0.313818 -0.027513 -0.001882 -0.000070 12 H -0.007143 -0.030760 0.348006 -0.030760 -0.007143 -0.000119 13 F -0.036448 0.250969 -0.038151 0.000748 0.000035 0.000001 14 H -0.060389 0.365998 -0.065913 -0.007986 -0.000001 0.000001 15 H 0.368038 -0.023908 0.005319 -0.000103 0.000002 -0.000000 16 H 0.367098 -0.026120 -0.010041 -0.000031 0.000001 0.000000 17 H 0.339387 -0.020170 -0.000630 -0.000082 -0.000001 -0.000000 7 8 9 10 11 12 1 C -0.000001 0.000001 0.000035 -0.000001 -0.001882 -0.007143 2 C -0.000082 -0.000031 0.000748 -0.007986 -0.027513 -0.030760 3 C -0.000630 -0.010041 -0.038151 -0.065913 0.313818 0.348006 4 C -0.020170 -0.026120 0.250969 0.365998 -0.027513 -0.030760 5 C 0.339387 0.367098 -0.036448 -0.060389 -0.001882 -0.007143 6 H -0.026952 -0.029707 0.000927 -0.005157 -0.000070 -0.000119 7 H 0.588470 -0.027744 0.002475 0.001143 0.001296 0.000344 8 H -0.027744 0.557009 0.000626 0.006026 0.000435 0.005078 9 F 0.002475 0.000626 9.170955 -0.034613 0.002478 0.000592 10 H 0.001143 0.006026 -0.034613 0.669598 0.002054 0.006433 11 H 0.001296 0.000435 0.002478 0.002054 0.625238 -0.027048 12 H 0.000344 0.005078 0.000592 0.006433 -0.027048 0.574760 13 F 0.000000 -0.000001 0.001264 -0.000159 0.002478 0.000592 14 H 0.000014 0.000006 -0.000159 0.005868 0.002054 0.006433 15 H -0.000000 0.000000 0.000001 0.000001 -0.000070 -0.000119 16 H 0.000000 -0.000001 -0.000001 0.000006 0.000435 0.005078 17 H -0.000001 0.000000 0.000000 0.000014 0.001296 0.000344 13 14 15 16 17 1 C -0.036448 -0.060389 0.368038 0.367098 0.339387 2 C 0.250969 0.365998 -0.023908 -0.026120 -0.020170 3 C -0.038151 -0.065913 0.005319 -0.010041 -0.000630 4 C 0.000748 -0.007986 -0.000103 -0.000031 -0.000082 5 C 0.000035 -0.000001 0.000002 0.000001 -0.000001 6 H 0.000001 0.000001 -0.000000 0.000000 -0.000000 7 H 0.000000 0.000014 -0.000000 0.000000 -0.000001 8 H -0.000001 0.000006 0.000000 -0.000001 0.000000 9 F 0.001264 -0.000159 0.000001 -0.000001 0.000000 10 H -0.000159 0.005868 0.000001 0.000006 0.000014 11 H 0.002478 0.002054 -0.000070 0.000435 0.001296 12 H 0.000592 0.006433 -0.000119 0.005078 0.000344 13 F 9.170955 -0.034613 0.000927 0.000626 0.002475 14 H -0.034613 0.669598 -0.005157 0.006026 0.001143 15 H 0.000927 -0.005157 0.548952 -0.029707 -0.026952 16 H 0.000626 0.006026 -0.029707 0.557009 -0.027744 17 H 0.002475 0.001143 -0.026952 -0.027744 0.588470 Mulliken charges: 1 1 C -0.473949 2 C 0.227443 3 C -0.312763 4 C 0.227443 5 C -0.473949 6 H 0.162776 7 H 0.142451 8 H 0.157365 9 F -0.321696 10 H 0.117077 11 H 0.134397 12 H 0.155433 13 F -0.321696 14 H 0.117077 15 H 0.162776 16 H 0.157365 17 H 0.142451 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011357 2 C 0.344521 3 C -0.022934 4 C 0.344521 5 C -0.011357 9 F -0.321696 13 F -0.321696 APT charges: 1 1 C 0.008990 2 C 0.637831 3 C -0.030017 4 C 0.637831 5 C 0.008990 6 H -0.017424 7 H -0.009499 8 H -0.008970 9 F -0.491029 10 H -0.086222 11 H -0.016328 12 H -0.021006 13 F -0.491029 14 H -0.086222 15 H -0.017424 16 H -0.008970 17 H -0.009499 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.026903 2 C 0.551608 3 C -0.067351 4 C 0.551608 5 C -0.026903 9 F -0.491029 13 F -0.491029 Electronic spatial extent (au): = 974.8792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2772 Y= -3.1678 Z= -0.0000 Tot= 3.1799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0375 YY= -45.1065 ZZ= -40.8418 XY= -1.1515 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2911 YY= -2.7779 ZZ= 1.4868 XY= -1.1515 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.2528 YYY= 13.6849 ZZZ= -0.0000 XYY= 0.7548 XXY= 6.7245 XXZ= -0.0000 XZZ= 2.3246 YZZ= 1.3165 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -103.3625 YYYY= -210.2491 ZZZZ= -863.1985 XXXY= -26.8836 XXXZ= 0.0000 YYYX= -25.8355 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.8229 XXZZ= -163.2059 YYZZ= -190.5847 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -10.7127 N-N= 3.323104773939D+02 E-N=-1.595594285145D+03 KE= 3.930320744066D+02 Symmetry A' KE= 2.140929654679D+02 Symmetry A" KE= 1.789391089387D+02 Exact polarizability: 50.490 0.287 51.178 -0.000 0.000 63.108 Approx polarizability: 71.244 -1.077 76.253 -0.000 0.000 70.239 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0014 -0.0013 -0.0012 3.8593 4.8647 6.7113 Low frequencies --- 27.4406 116.0319 172.4515 Diagonal vibrational polarizability: 1.6777415 5.2107977 10.2478026 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 -- 27.4335 116.0319 172.4514 Red. masses -- 4.7537 3.6650 2.7404 Frc consts -- 0.0021 0.0291 0.0480 IR Inten -- 0.1527 0.1593 0.1798 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.08 -0.01 -0.07 0.15 0.02 -0.15 -0.04 -0.08 2 6 -0.00 0.09 -0.02 0.03 -0.03 -0.01 0.07 0.02 0.06 3 6 0.00 -0.00 0.00 0.12 -0.21 0.00 0.20 -0.01 0.00 4 6 0.00 -0.09 -0.02 0.03 -0.03 0.01 0.07 0.02 -0.06 5 6 -0.17 0.08 -0.01 -0.07 0.15 -0.02 -0.15 -0.04 0.08 6 1 -0.12 -0.01 -0.02 -0.13 0.27 -0.00 -0.38 -0.01 -0.04 7 1 -0.40 0.07 -0.03 -0.08 0.15 -0.19 -0.09 -0.03 0.08 8 1 -0.10 0.30 0.05 -0.07 0.17 0.10 -0.19 -0.11 0.30 9 9 0.27 -0.08 0.02 -0.01 -0.02 0.20 0.01 0.02 -0.10 10 1 -0.06 -0.29 -0.09 0.04 -0.02 -0.11 0.08 0.06 -0.21 11 1 0.00 -0.00 0.06 0.37 -0.23 -0.00 0.33 -0.02 0.00 12 1 -0.00 -0.00 -0.00 0.03 -0.44 0.00 0.15 -0.15 0.00 13 9 -0.27 0.08 0.02 -0.01 -0.02 -0.20 0.01 0.02 0.10 14 1 0.06 0.29 -0.09 0.04 -0.02 0.11 0.08 0.06 0.21 15 1 0.12 0.01 -0.02 -0.13 0.27 0.00 -0.38 -0.01 0.04 16 1 0.10 -0.30 0.05 -0.07 0.17 -0.10 -0.19 -0.11 -0.30 17 1 0.40 -0.07 -0.03 -0.08 0.15 0.19 -0.09 -0.03 -0.08 4 5 6 A" A' A" Frequencies -- 238.6612 241.2746 299.2464 Red. masses -- 1.0506 1.0744 5.4297 Frc consts -- 0.0353 0.0368 0.2865 IR Inten -- 0.1107 0.1716 4.9723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.03 0.00 -0.19 2 6 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.06 0.18 -0.05 3 6 0.00 -0.00 0.01 -0.04 0.03 0.00 -0.00 0.00 -0.00 4 6 -0.00 0.01 0.01 -0.01 -0.01 0.01 -0.06 -0.18 -0.05 5 6 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.03 -0.00 -0.19 6 1 0.26 -0.31 0.00 -0.22 0.31 0.01 0.18 0.12 -0.06 7 1 -0.35 -0.01 0.19 0.37 0.01 -0.19 0.00 0.00 -0.36 8 1 0.12 0.36 -0.19 -0.11 -0.35 0.16 0.05 0.05 -0.30 9 9 -0.03 0.01 -0.01 0.02 -0.00 0.02 -0.11 -0.17 0.19 10 1 -0.00 0.02 0.02 -0.02 -0.03 0.02 -0.06 -0.18 -0.07 11 1 0.00 -0.00 0.00 -0.14 0.04 0.00 -0.00 0.00 0.26 12 1 -0.00 -0.00 0.02 -0.01 0.12 0.00 0.00 0.00 -0.03 13 9 0.03 -0.01 -0.01 0.02 -0.00 -0.02 0.11 0.17 0.19 14 1 0.00 -0.02 0.02 -0.02 -0.03 -0.02 0.06 0.18 -0.07 15 1 -0.26 0.31 0.00 -0.22 0.31 -0.01 -0.18 -0.12 -0.06 16 1 -0.12 -0.36 -0.19 -0.11 -0.35 -0.16 -0.05 -0.05 -0.30 17 1 0.35 0.01 0.19 0.37 0.01 0.19 -0.00 -0.00 -0.36 7 8 9 A' A" A' Frequencies -- 304.3573 405.8492 451.7469 Red. masses -- 3.3547 2.9778 1.8449 Frc consts -- 0.1831 0.2890 0.2218 IR Inten -- 0.2789 10.8072 4.4268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.19 0.04 0.14 -0.02 0.01 0.04 -0.03 2 6 0.02 0.04 -0.08 -0.01 -0.05 -0.11 0.10 -0.06 -0.00 3 6 -0.03 0.06 0.00 0.00 -0.00 -0.14 0.05 0.09 0.00 4 6 0.02 0.04 0.08 0.01 0.05 -0.11 0.10 -0.06 0.00 5 6 -0.02 -0.11 0.19 -0.04 -0.14 -0.02 0.01 0.04 0.03 6 1 -0.08 -0.32 0.06 -0.12 -0.40 -0.18 -0.04 0.09 0.02 7 1 -0.03 -0.12 0.44 0.01 -0.15 0.30 -0.12 0.04 -0.09 8 1 -0.03 -0.14 0.20 -0.07 -0.23 -0.04 0.04 0.18 0.16 9 9 0.02 0.05 0.16 0.04 0.07 0.14 -0.08 -0.06 0.01 10 1 0.02 0.05 0.10 0.01 0.05 -0.16 0.12 0.01 -0.04 11 1 -0.12 0.07 -0.00 0.00 -0.00 -0.16 -0.50 0.15 -0.00 12 1 0.01 0.15 0.00 -0.00 -0.00 -0.17 0.26 0.61 0.00 13 9 0.02 0.05 -0.16 -0.04 -0.07 0.14 -0.08 -0.06 -0.01 14 1 0.02 0.05 -0.10 -0.01 -0.05 -0.16 0.12 0.01 0.04 15 1 -0.08 -0.32 -0.06 0.12 0.40 -0.18 -0.04 0.09 -0.02 16 1 -0.03 -0.14 -0.20 0.07 0.23 -0.04 0.04 0.18 -0.16 17 1 -0.03 -0.12 -0.44 -0.01 0.15 0.30 -0.12 0.04 0.09 10 11 12 A" A' A' Frequencies -- 502.8616 515.0779 835.8893 Red. masses -- 2.5053 3.0251 2.5461 Frc consts -- 0.3733 0.4729 1.0482 IR Inten -- 0.5963 0.2046 13.2361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.07 -0.05 -0.10 0.18 -0.02 0.02 -0.05 2 6 0.20 -0.04 0.03 -0.00 0.02 0.15 -0.08 0.03 -0.03 3 6 -0.00 -0.00 0.13 0.09 0.08 0.00 0.16 0.24 -0.00 4 6 -0.20 0.04 0.03 -0.00 0.02 -0.15 -0.08 0.03 0.03 5 6 0.01 -0.03 -0.07 -0.05 -0.10 -0.18 -0.02 0.02 0.05 6 1 0.21 -0.03 0.05 -0.02 -0.23 -0.23 0.25 0.10 0.24 7 1 0.18 -0.03 -0.00 0.01 -0.10 -0.01 0.14 0.03 -0.01 8 1 -0.03 -0.20 -0.39 -0.07 -0.17 -0.28 -0.03 -0.06 -0.29 9 9 0.07 0.05 -0.01 0.01 0.04 0.10 -0.01 -0.10 0.02 10 1 -0.23 -0.07 0.03 0.00 0.01 -0.30 -0.11 -0.13 -0.11 11 1 0.00 -0.00 0.06 -0.20 0.11 0.00 0.51 0.21 -0.00 12 1 -0.00 -0.00 0.46 0.19 0.33 0.00 0.02 -0.11 -0.00 13 9 -0.07 -0.05 -0.01 0.01 0.04 -0.10 -0.01 -0.10 -0.02 14 1 0.23 0.07 0.03 0.00 0.01 0.30 -0.11 -0.13 0.11 15 1 -0.21 0.03 0.05 -0.02 -0.23 0.23 0.25 0.10 -0.24 16 1 0.03 0.20 -0.39 -0.07 -0.17 0.28 -0.03 -0.06 0.29 17 1 -0.18 0.03 -0.00 0.01 -0.10 0.01 0.14 0.03 0.01 13 14 15 A" A' A' Frequencies -- 873.8446 902.7985 947.2256 Red. masses -- 2.6591 1.5731 2.0210 Frc consts -- 1.1963 0.7554 1.0684 IR Inten -- 1.0836 3.1832 39.0995 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.10 -0.12 0.01 -0.05 0.07 0.04 0.11 0.01 2 6 -0.09 0.06 0.04 0.06 0.01 -0.02 0.01 0.08 0.08 3 6 0.00 0.00 0.17 -0.07 0.15 0.00 -0.07 -0.00 0.00 4 6 0.09 -0.06 0.04 0.06 0.01 0.02 0.01 0.08 -0.08 5 6 -0.02 -0.10 -0.12 0.01 -0.05 -0.07 0.04 0.11 -0.01 6 1 -0.18 0.03 -0.16 -0.21 -0.00 -0.18 -0.16 -0.23 -0.27 7 1 -0.28 -0.10 -0.37 -0.21 -0.06 -0.19 0.17 0.10 0.47 8 1 0.03 0.11 0.14 0.04 0.11 0.24 -0.03 -0.13 0.11 9 9 0.01 0.12 -0.00 -0.01 -0.02 0.02 -0.01 -0.10 -0.00 10 1 0.13 0.11 0.13 0.05 0.02 0.27 -0.00 -0.00 -0.05 11 1 0.00 0.00 0.36 0.43 0.10 0.00 0.02 -0.01 0.00 12 1 0.00 0.00 0.10 -0.24 -0.29 0.00 -0.10 -0.07 0.00 13 9 -0.01 -0.12 -0.00 -0.01 -0.02 -0.02 -0.01 -0.10 0.00 14 1 -0.13 -0.11 0.13 0.05 0.02 -0.27 -0.00 -0.00 0.05 15 1 0.18 -0.03 -0.16 -0.21 -0.00 0.18 -0.16 -0.23 0.27 16 1 -0.03 -0.11 0.14 0.04 0.11 -0.24 -0.03 -0.13 -0.11 17 1 0.28 0.10 -0.37 -0.21 -0.06 0.19 0.17 0.10 -0.47 16 17 18 A" A" A" Frequencies -- 980.4350 1025.2420 1077.8305 Red. masses -- 1.6866 1.6655 2.2840 Frc consts -- 0.9552 1.0315 1.5633 IR Inten -- 0.2262 1.6138 0.2501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 -0.07 0.00 -0.06 0.04 -0.11 -0.01 0.05 2 6 -0.03 -0.07 -0.03 -0.04 0.09 -0.07 0.13 0.11 -0.08 3 6 0.00 0.00 0.12 0.00 -0.00 0.09 0.00 -0.00 -0.08 4 6 0.03 0.07 -0.03 0.04 -0.09 -0.07 -0.13 -0.11 -0.08 5 6 0.04 0.07 -0.07 -0.00 0.06 0.04 0.11 0.01 0.05 6 1 -0.25 -0.22 -0.35 0.13 -0.05 0.07 -0.15 0.04 -0.08 7 1 0.05 0.05 0.31 0.19 0.06 0.21 -0.12 0.00 0.07 8 1 -0.02 -0.08 0.17 -0.04 -0.10 -0.13 0.14 0.16 0.47 9 9 -0.00 -0.06 -0.00 -0.01 0.06 -0.01 0.00 0.06 0.00 10 1 0.02 0.05 0.08 0.05 -0.08 -0.37 -0.15 -0.14 0.20 11 1 0.00 0.00 0.23 -0.00 -0.00 0.60 -0.00 -0.00 0.12 12 1 0.00 0.00 0.35 0.00 0.00 -0.17 0.00 0.00 0.28 13 9 0.00 0.06 -0.00 0.01 -0.06 -0.01 -0.00 -0.06 0.00 14 1 -0.02 -0.05 0.08 -0.05 0.08 -0.37 0.15 0.14 0.20 15 1 0.25 0.22 -0.35 -0.13 0.05 0.07 0.15 -0.04 -0.08 16 1 0.02 0.08 0.17 0.04 0.10 -0.13 -0.14 -0.16 0.47 17 1 -0.05 -0.05 0.31 -0.19 -0.06 0.21 0.12 -0.00 0.07 19 20 21 A' A" A' Frequencies -- 1134.5401 1164.3991 1175.2875 Red. masses -- 2.9286 1.8881 2.2127 Frc consts -- 2.2210 1.5083 1.8008 IR Inten -- 45.5355 26.2557 42.6138 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.09 0.03 -0.07 -0.06 0.07 -0.07 -0.04 2 6 -0.01 -0.15 0.19 0.00 0.10 0.12 -0.11 0.12 0.09 3 6 -0.09 0.09 -0.00 -0.00 0.00 -0.08 0.03 -0.05 0.00 4 6 -0.01 -0.15 -0.19 -0.00 -0.10 0.12 -0.11 0.12 -0.09 5 6 0.07 0.01 0.09 -0.03 0.07 -0.06 0.07 -0.07 0.04 6 1 0.07 0.09 0.12 -0.07 -0.21 -0.20 -0.05 0.21 0.09 7 1 0.03 0.01 0.05 0.10 0.05 0.25 -0.20 -0.06 -0.22 8 1 0.10 0.13 0.24 -0.11 -0.21 -0.09 0.15 0.25 0.25 9 9 -0.01 0.07 0.02 -0.01 0.04 -0.02 0.03 -0.06 0.01 10 1 -0.06 -0.31 -0.34 -0.05 -0.22 0.32 -0.05 0.33 -0.14 11 1 0.20 0.05 -0.00 0.00 -0.00 -0.14 -0.18 -0.02 0.00 12 1 -0.23 -0.26 0.00 -0.00 -0.00 -0.38 0.06 0.07 0.00 13 9 -0.01 0.07 -0.02 0.01 -0.04 -0.02 0.03 -0.06 -0.01 14 1 -0.06 -0.31 0.34 0.05 0.22 0.32 -0.05 0.33 0.14 15 1 0.07 0.09 -0.12 0.07 0.21 -0.20 -0.05 0.21 -0.09 16 1 0.10 0.13 -0.24 0.11 0.21 -0.09 0.15 0.25 -0.25 17 1 0.03 0.01 -0.05 -0.10 -0.05 0.25 -0.20 -0.06 0.22 22 23 24 A' A" A" Frequencies -- 1202.9768 1275.1756 1321.3485 Red. masses -- 2.3746 1.2697 1.2311 Frc consts -- 2.0246 1.2164 1.2664 IR Inten -- 30.8762 6.8024 3.4250 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.05 0.03 -0.01 0.01 0.05 -0.00 0.01 2 6 -0.15 -0.08 -0.05 -0.08 0.03 -0.04 -0.02 -0.01 -0.04 3 6 0.19 0.02 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.10 4 6 -0.15 -0.08 0.05 0.08 -0.03 -0.04 0.02 0.01 -0.04 5 6 0.08 0.03 -0.05 -0.03 0.01 0.01 -0.05 0.00 0.01 6 1 -0.20 -0.09 -0.25 0.08 -0.03 0.05 0.10 0.03 0.11 7 1 -0.10 0.02 0.20 0.09 0.01 -0.01 0.09 0.01 -0.00 8 1 0.05 -0.01 0.34 -0.02 -0.01 -0.07 -0.04 -0.01 -0.13 9 9 0.00 0.03 -0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 10 1 -0.19 -0.16 0.24 -0.00 -0.34 0.05 0.04 0.15 0.47 11 1 -0.01 0.04 -0.00 -0.00 0.00 -0.45 0.00 -0.00 0.57 12 1 0.25 0.18 -0.00 -0.00 -0.00 0.70 -0.00 0.00 0.24 13 9 0.00 0.03 0.01 0.02 -0.02 0.00 -0.00 0.01 0.00 14 1 -0.19 -0.16 -0.24 0.00 0.34 0.05 -0.04 -0.15 0.47 15 1 -0.20 -0.09 0.25 -0.08 0.03 0.05 -0.10 -0.03 0.11 16 1 0.05 -0.01 -0.34 0.02 0.01 -0.07 0.04 0.01 -0.13 17 1 -0.10 0.02 -0.20 -0.09 -0.01 -0.01 -0.09 -0.01 -0.00 25 26 27 A' A' A" Frequencies -- 1393.9207 1408.5429 1410.4257 Red. masses -- 1.3144 1.3096 1.2323 Frc consts -- 1.5047 1.5308 1.4443 IR Inten -- 6.3673 32.0696 0.0860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.00 0.01 0.02 0.02 0.02 -0.02 -0.02 2 6 -0.01 -0.05 0.09 -0.03 -0.08 -0.06 0.02 0.09 -0.01 3 6 0.03 0.01 0.00 -0.02 0.05 0.00 -0.00 -0.00 0.02 4 6 -0.01 -0.05 -0.09 -0.03 -0.08 0.06 -0.02 -0.09 -0.01 5 6 -0.05 0.01 -0.00 0.01 0.02 -0.02 -0.02 0.02 -0.02 6 1 0.16 0.04 0.14 0.03 -0.04 -0.03 0.13 -0.03 0.06 7 1 0.16 0.02 0.12 -0.06 0.01 0.08 0.07 0.02 0.12 8 1 -0.03 0.05 0.02 -0.03 -0.11 0.06 -0.04 -0.05 0.09 9 9 0.01 -0.00 0.01 0.02 -0.00 -0.00 0.01 -0.00 0.00 10 1 0.08 0.34 0.52 0.16 0.55 -0.34 0.17 0.56 -0.01 11 1 -0.06 0.01 0.00 0.02 0.05 0.00 0.00 -0.00 -0.39 12 1 0.00 -0.05 -0.00 -0.10 -0.13 -0.00 0.00 0.00 0.19 13 9 0.01 -0.00 -0.01 0.02 -0.00 0.00 -0.01 0.00 0.00 14 1 0.08 0.34 -0.52 0.16 0.55 0.34 -0.17 -0.56 -0.01 15 1 0.16 0.04 -0.14 0.03 -0.04 0.03 -0.13 0.03 0.06 16 1 -0.03 0.05 -0.02 -0.03 -0.11 -0.06 0.04 0.05 0.09 17 1 0.16 0.02 -0.12 -0.06 0.01 -0.08 -0.07 -0.02 0.12 28 29 30 A" A" A' Frequencies -- 1437.2436 1440.3857 1442.0083 Red. masses -- 1.2847 1.6584 1.3284 Frc consts -- 1.5635 2.0272 1.6275 IR Inten -- 0.4259 40.4899 16.9767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.06 -0.01 -0.02 0.07 -0.04 -0.05 0.09 2 6 0.00 0.02 0.04 0.01 0.01 -0.11 0.01 0.02 -0.04 3 6 -0.00 -0.00 -0.08 0.00 0.00 0.15 -0.01 -0.01 0.00 4 6 -0.00 -0.02 0.04 -0.01 -0.01 -0.11 0.01 0.02 0.04 5 6 0.04 0.04 0.06 0.01 0.02 0.07 -0.04 -0.05 -0.09 6 1 -0.17 -0.21 -0.18 -0.13 -0.15 -0.09 0.20 0.25 0.18 7 1 -0.21 0.03 -0.31 -0.00 0.03 -0.24 0.17 -0.04 0.37 8 1 -0.04 -0.25 -0.24 0.00 -0.05 -0.23 0.03 0.22 0.32 9 9 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 10 1 0.05 0.13 -0.19 -0.02 0.03 0.39 -0.01 -0.10 -0.14 11 1 0.00 -0.00 0.13 -0.00 0.00 -0.33 0.01 -0.01 -0.00 12 1 -0.00 -0.00 0.33 -0.00 -0.00 -0.46 -0.00 0.02 -0.00 13 9 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 14 1 -0.05 -0.13 -0.19 0.02 -0.03 0.39 -0.01 -0.10 0.14 15 1 0.17 0.21 -0.18 0.13 0.15 -0.09 0.20 0.25 -0.18 16 1 0.04 0.25 -0.24 -0.00 0.05 -0.23 0.03 0.22 -0.32 17 1 0.21 -0.03 -0.31 0.00 -0.03 -0.24 0.17 -0.04 -0.37 31 32 33 A' A" A' Frequencies -- 1484.0780 1515.4587 1516.5346 Red. masses -- 1.0949 1.0566 1.0481 Frc consts -- 1.4208 1.4297 1.4203 IR Inten -- 1.7789 0.0162 7.3176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.03 0.01 0.01 -0.03 -0.00 -0.01 2 6 -0.01 -0.01 0.01 0.02 0.00 0.02 -0.02 -0.01 -0.02 3 6 -0.07 -0.04 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 4 6 -0.01 -0.01 -0.01 -0.02 -0.00 0.02 -0.02 -0.01 0.02 5 6 0.00 0.01 -0.00 -0.03 -0.01 0.01 -0.03 -0.00 0.01 6 1 0.05 0.02 0.04 -0.03 -0.30 -0.13 0.01 -0.33 -0.12 7 1 -0.07 0.00 0.01 0.45 0.02 -0.22 0.43 0.02 -0.24 8 1 -0.02 -0.08 0.03 0.08 0.35 0.07 0.07 0.31 0.11 9 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 0.01 0.07 0.01 -0.01 0.03 -0.08 -0.01 0.04 -0.07 11 1 0.69 -0.10 -0.00 -0.00 0.00 0.04 0.09 -0.01 -0.00 12 1 0.22 0.64 -0.00 -0.00 -0.00 0.02 0.03 0.08 -0.00 13 9 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 1 0.01 0.07 -0.01 0.01 -0.03 -0.08 -0.01 0.04 0.07 15 1 0.05 0.02 -0.04 0.03 0.30 -0.13 0.01 -0.33 0.12 16 1 -0.02 -0.08 -0.03 -0.08 -0.35 0.07 0.07 0.31 -0.11 17 1 -0.07 0.00 -0.01 -0.45 -0.02 -0.22 0.43 0.02 0.24 34 35 36 A' A" A" Frequencies -- 1528.9772 1530.1752 3018.9937 Red. masses -- 1.0532 1.0556 1.0851 Frc consts -- 1.4507 1.4562 5.8271 IR Inten -- 4.7045 0.0027 0.4338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.01 -0.03 -0.01 -0.00 0.00 -0.00 2 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.06 -0.01 -0.00 3 6 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 4 6 0.00 0.03 -0.01 -0.00 0.03 -0.01 -0.06 0.01 -0.00 5 6 -0.01 0.03 -0.02 -0.01 0.03 -0.01 0.00 -0.00 -0.00 6 1 0.38 -0.24 0.10 0.38 -0.27 0.08 -0.01 -0.01 0.02 7 1 -0.13 0.02 -0.21 -0.09 0.02 -0.23 -0.00 0.04 -0.00 8 1 -0.11 -0.28 0.35 -0.10 -0.24 0.36 -0.05 0.01 -0.00 9 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 -0.03 -0.07 0.01 -0.03 -0.07 0.02 0.67 -0.19 0.03 11 1 -0.09 0.00 -0.00 -0.00 0.00 0.05 -0.00 -0.00 0.01 12 1 -0.02 -0.06 0.00 -0.00 -0.00 -0.09 0.00 -0.00 -0.00 13 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.03 -0.07 -0.01 0.03 0.07 0.02 -0.67 0.19 0.03 15 1 0.38 -0.24 -0.10 -0.38 0.27 0.08 0.01 0.01 0.02 16 1 -0.11 -0.28 -0.35 0.10 0.24 0.36 0.05 -0.01 -0.00 17 1 -0.13 0.02 0.21 0.09 -0.02 -0.23 0.00 -0.04 -0.00 37 38 39 A' A' A" Frequencies -- 3025.1475 3044.8317 3056.3619 Red. masses -- 1.0844 1.0583 1.0355 Frc consts -- 5.8472 5.7807 5.6991 IR Inten -- 72.3762 9.3557 16.4649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.01 0.01 -0.01 0.02 0.01 -0.03 2 6 -0.06 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 3 6 0.01 -0.01 -0.00 -0.05 -0.04 0.00 0.00 0.00 0.00 4 6 -0.06 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.02 -0.01 -0.03 6 1 -0.02 -0.02 0.03 0.05 0.04 -0.08 -0.17 -0.13 0.29 7 1 -0.00 0.04 -0.00 0.01 -0.15 -0.00 -0.02 0.43 0.00 8 1 -0.04 0.01 0.00 -0.13 0.04 -0.00 0.41 -0.13 0.01 9 9 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 10 1 0.66 -0.18 0.02 0.07 -0.02 0.00 -0.01 0.00 -0.00 11 1 0.00 0.02 0.00 0.06 0.73 0.00 -0.00 -0.00 -0.00 12 1 -0.18 0.08 -0.00 0.54 -0.23 -0.00 -0.00 0.00 -0.00 13 9 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 14 1 0.66 -0.18 -0.02 0.07 -0.02 -0.00 0.01 -0.00 -0.00 15 1 -0.02 -0.02 -0.03 0.05 0.04 0.08 0.17 0.13 0.29 16 1 -0.04 0.01 -0.00 -0.13 0.04 0.00 -0.41 0.13 0.01 17 1 -0.00 0.04 0.00 0.01 -0.15 0.00 0.02 -0.43 0.00 40 41 42 A' A' A" Frequencies -- 3058.0593 3090.7172 3126.8519 Red. masses -- 1.0380 1.1029 1.1027 Frc consts -- 5.7191 6.2071 6.3521 IR Inten -- 17.1459 18.7083 0.3987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.01 -0.01 -0.00 -0.04 0.05 0.00 2 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 3 6 -0.02 -0.01 -0.00 -0.05 0.07 -0.00 -0.00 -0.00 0.00 4 6 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 5 6 -0.02 -0.01 -0.03 0.01 -0.01 0.00 0.04 -0.05 0.00 6 1 -0.16 -0.12 0.28 0.01 -0.00 -0.01 0.03 0.00 -0.04 7 1 -0.02 0.40 0.00 -0.00 0.07 -0.00 -0.02 0.51 0.01 8 1 0.39 -0.12 0.01 -0.09 0.03 -0.00 -0.46 0.13 -0.02 9 9 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 0.01 -0.00 -0.00 0.11 -0.03 0.00 -0.06 0.02 -0.00 11 1 0.02 0.23 0.00 -0.06 -0.62 0.00 0.00 0.00 -0.00 12 1 0.20 -0.08 -0.00 0.69 -0.28 -0.00 0.00 -0.00 0.00 13 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 0.01 -0.00 0.00 0.11 -0.03 -0.00 0.06 -0.02 -0.00 15 1 -0.16 -0.12 -0.28 0.01 -0.00 0.01 -0.03 -0.00 -0.04 16 1 0.39 -0.12 -0.01 -0.09 0.03 0.00 0.46 -0.13 -0.02 17 1 -0.02 0.40 -0.00 -0.00 0.07 0.00 0.02 -0.51 0.01 43 44 45 A' A" A' Frequencies -- 3127.9737 3135.9332 3136.1450 Red. masses -- 1.1025 1.1030 1.1028 Frc consts -- 6.3554 6.3906 6.3904 IR Inten -- 63.8227 19.1905 27.9320 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.00 -0.04 -0.03 -0.04 0.04 0.03 0.04 2 6 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.04 -0.05 0.00 0.04 0.03 -0.04 0.04 0.03 -0.04 6 1 0.03 0.00 -0.03 -0.28 -0.22 0.49 -0.28 -0.22 0.49 7 1 -0.02 0.51 0.01 0.02 -0.21 -0.01 0.02 -0.22 -0.01 8 1 -0.45 0.13 -0.02 -0.27 0.09 -0.02 -0.27 0.09 -0.02 9 9 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 -0.07 0.02 -0.00 -0.03 0.01 -0.00 -0.04 0.01 -0.00 11 1 0.01 0.11 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 12 1 -0.10 0.04 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 13 9 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.07 0.02 0.00 0.03 -0.01 -0.00 -0.04 0.01 0.00 15 1 0.03 0.00 0.03 0.28 0.22 0.49 -0.28 -0.22 -0.49 16 1 -0.45 0.13 0.02 0.27 -0.09 -0.02 -0.27 0.09 0.02 17 1 -0.02 0.51 -0.01 -0.02 0.21 -0.01 0.02 -0.22 0.01 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 9 and mass 18.99840 Atom 10 has atomic number 1 and mass 1.00783 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 9 and mass 18.99840 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 108.07506 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 374.078819 1192.553245 1473.750813 X -0.000000 0.315366 0.948970 Y -0.000000 0.948970 -0.315366 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23154 0.07263 0.05877 Rotational constants (GHZ): 4.82449 1.51334 1.22459 Zero-point vibrational energy 383527.3 (Joules/Mol) 91.66521 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.47 166.94 248.12 343.38 347.14 (Kelvin) 430.55 437.90 583.93 649.96 723.51 741.08 1202.66 1257.27 1298.93 1362.85 1410.63 1475.09 1550.76 1632.35 1675.31 1690.98 1730.82 1834.69 1901.13 2005.54 2026.58 2029.29 2067.87 2072.39 2074.73 2135.26 2180.41 2181.96 2199.86 2201.58 4343.66 4352.51 4380.83 4397.42 4399.87 4446.85 4498.84 4500.46 4511.91 4512.21 Zero-point correction= 0.146078 (Hartree/Particle) Thermal correction to Energy= 0.154431 Thermal correction to Enthalpy= 0.155376 Thermal correction to Gibbs Free Energy= 0.112532 Sum of electronic and zero-point Energies= -396.089751 Sum of electronic and thermal Energies= -396.081397 Sum of electronic and thermal Enthalpies= -396.080453 Sum of electronic and thermal Free Energies= -396.123297 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.907 29.198 90.172 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.949 Rotational 0.889 2.981 27.977 Vibrational 95.130 23.236 22.246 Vibration 1 0.593 1.984 6.007 Vibration 2 0.608 1.936 3.165 Vibration 3 0.626 1.876 2.409 Vibration 4 0.657 1.781 1.813 Vibration 5 0.658 1.777 1.793 Vibration 6 0.692 1.675 1.421 Vibration 7 0.695 1.665 1.393 Vibration 8 0.771 1.457 0.941 Vibration 9 0.810 1.357 0.791 Vibration 10 0.858 1.244 0.651 Vibration 11 0.870 1.217 0.621 Q Log10(Q) Ln(Q) Total Bot 0.173374D-51 -51.761017 -119.184145 Total V=0 0.269188D+16 15.430056 35.529017 Vib (Bot) 0.135258D-64 -64.868837 -149.366017 Vib (Bot) 1 0.754819D+01 0.877843 2.021308 Vib (Bot) 2 0.176281D+01 0.246205 0.566909 Vib (Bot) 3 0.116765D+01 0.067314 0.154996 Vib (Bot) 4 0.822086D+00 -0.085083 -0.195911 Vib (Bot) 5 0.812213D+00 -0.090330 -0.207992 Vib (Bot) 6 0.635788D+00 -0.196688 -0.452891 Vib (Bot) 7 0.623305D+00 -0.205299 -0.472719 Vib (Bot) 8 0.437280D+00 -0.359240 -0.827182 Vib (Bot) 9 0.379070D+00 -0.421281 -0.970035 Vib (Bot) 10 0.326004D+00 -0.486777 -1.120845 Vib (Bot) 11 0.314789D+00 -0.501980 -1.155853 Vib (V=0) 0.210008D+03 2.322236 5.347145 Vib (V=0) 1 0.806474D+01 0.906590 2.087501 Vib (V=0) 2 0.233235D+01 0.367793 0.846875 Vib (V=0) 3 0.177020D+01 0.248023 0.571094 Vib (V=0) 4 0.146220D+01 0.165006 0.379941 Vib (V=0) 5 0.145378D+01 0.162498 0.374165 Vib (V=0) 6 0.130884D+01 0.116887 0.269143 Vib (V=0) 7 0.129907D+01 0.113632 0.261647 Vib (V=0) 8 0.116424D+01 0.066042 0.152068 Vib (V=0) 9 0.112745D+01 0.052097 0.119959 Vib (V=0) 10 0.109689D+01 0.040163 0.092480 Vib (V=0) 11 0.109084D+01 0.037761 0.086948 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441613D+08 7.645042 17.603360 Rotational 0.290254D+06 5.462778 12.578511 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015206 0.000057274 0.000103582 2 6 0.000017101 -0.000088838 0.000018470 3 6 -0.000026006 0.000049791 0.000020691 4 6 -0.000015577 -0.000086608 -0.000027969 5 6 -0.000089613 0.000064428 -0.000045380 6 1 0.000006628 -0.000017979 -0.000022554 7 1 -0.000002015 0.000009911 0.000007593 8 1 0.000019962 -0.000018099 0.000019954 9 9 0.000015345 0.000015896 -0.000040643 10 1 0.000023351 0.000009952 0.000009499 11 1 -0.000008787 0.000017216 0.000007010 12 1 -0.000001590 -0.000013803 0.000000456 13 9 0.000044112 0.000013933 0.000000238 14 1 -0.000000569 0.000011584 -0.000024495 15 1 0.000022630 -0.000019072 0.000000187 16 1 -0.000012809 -0.000015862 -0.000026618 17 1 -0.000007371 0.000010277 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103582 RMS 0.000034243 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099176 RMS 0.000026338 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 --- 0.00055 0.00253 0.00270 0.00354 0.03398 Eigenvalues --- 0.03845 0.03872 0.04099 0.04613 0.04646 Eigenvalues --- 0.04663 0.04740 0.06175 0.06541 0.07459 Eigenvalues --- 0.08784 0.09249 0.10403 0.12826 0.12905 Eigenvalues --- 0.13139 0.13688 0.14482 0.14831 0.18259 Eigenvalues --- 0.18373 0.20132 0.20536 0.22203 0.27200 Eigenvalues --- 0.29270 0.29455 0.31721 0.31967 0.32728 Eigenvalues --- 0.33266 0.33756 0.33988 0.34019 0.34149 Eigenvalues --- 0.34313 0.34811 0.34861 0.37477 0.38168 Angle between quadratic step and forces= 75.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063495 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.99D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87630 -0.00008 0.00000 -0.00028 -0.00028 2.87601 R2 2.06810 -0.00002 0.00000 -0.00005 -0.00005 2.06806 R3 2.07043 -0.00001 0.00000 -0.00004 -0.00004 2.07039 R4 2.07050 -0.00001 0.00000 -0.00001 -0.00001 2.07049 R5 2.88632 -0.00010 0.00000 -0.00028 -0.00028 2.88604 R6 2.64234 -0.00001 0.00000 0.00004 0.00004 2.64238 R7 2.07913 -0.00002 0.00000 -0.00006 -0.00006 2.07906 R8 2.88632 -0.00010 0.00000 -0.00028 -0.00028 2.88604 R9 2.07553 -0.00002 0.00000 -0.00005 -0.00005 2.07548 R10 2.07452 -0.00001 0.00000 -0.00005 -0.00005 2.07447 R11 2.87630 -0.00008 0.00000 -0.00028 -0.00028 2.87601 R12 2.64234 -0.00001 0.00000 0.00004 0.00004 2.64238 R13 2.07913 -0.00002 0.00000 -0.00006 -0.00006 2.07906 R14 2.06810 -0.00002 0.00000 -0.00005 -0.00005 2.06806 R15 2.07050 -0.00001 0.00000 -0.00001 -0.00001 2.07049 R16 2.07043 -0.00001 0.00000 -0.00004 -0.00004 2.07039 A1 1.92002 0.00000 0.00000 0.00012 0.00012 1.92014 A2 1.92706 0.00005 0.00000 0.00032 0.00032 1.92738 A3 1.93819 -0.00001 0.00000 -0.00004 -0.00004 1.93815 A4 1.88990 -0.00002 0.00000 -0.00004 -0.00004 1.88986 A5 1.89326 -0.00001 0.00000 -0.00026 -0.00026 1.89299 A6 1.89431 -0.00002 0.00000 -0.00012 -0.00012 1.89420 A7 1.97913 -0.00000 0.00000 -0.00002 -0.00002 1.97911 A8 1.88332 0.00001 0.00000 -0.00008 -0.00008 1.88324 A9 1.91814 -0.00001 0.00000 -0.00005 -0.00005 1.91808 A10 1.90422 -0.00003 0.00000 -0.00024 -0.00024 1.90397 A11 1.91276 0.00002 0.00000 0.00027 0.00027 1.91303 A12 1.86240 0.00001 0.00000 0.00012 0.00012 1.86252 A13 2.00605 -0.00007 0.00000 -0.00020 -0.00020 2.00585 A14 1.89002 0.00002 0.00000 0.00009 0.00009 1.89011 A15 1.90091 0.00002 0.00000 0.00003 0.00003 1.90094 A16 1.89002 0.00002 0.00000 0.00009 0.00009 1.89011 A17 1.90091 0.00002 0.00000 0.00003 0.00003 1.90094 A18 1.87147 -0.00001 0.00000 -0.00003 -0.00003 1.87144 A19 1.97913 -0.00000 0.00000 -0.00002 -0.00002 1.97911 A20 1.90422 -0.00003 0.00000 -0.00024 -0.00024 1.90397 A21 1.91276 0.00002 0.00000 0.00027 0.00027 1.91303 A22 1.88332 0.00001 0.00000 -0.00008 -0.00008 1.88324 A23 1.91814 -0.00001 0.00000 -0.00005 -0.00005 1.91808 A24 1.86240 0.00001 0.00000 0.00012 0.00012 1.86252 A25 1.92002 0.00000 0.00000 0.00012 0.00012 1.92014 A26 1.93819 -0.00001 0.00000 -0.00004 -0.00004 1.93815 A27 1.92706 0.00005 0.00000 0.00032 0.00032 1.92738 A28 1.89326 -0.00001 0.00000 -0.00026 -0.00026 1.89299 A29 1.88990 -0.00002 0.00000 -0.00004 -0.00004 1.88986 A30 1.89431 -0.00002 0.00000 -0.00012 -0.00012 1.89420 D1 -3.07655 0.00001 0.00000 -0.00129 -0.00129 -3.07785 D2 -0.96529 -0.00003 0.00000 -0.00167 -0.00167 -0.96695 D3 1.05919 -0.00001 0.00000 -0.00159 -0.00159 1.05760 D4 -0.99165 0.00002 0.00000 -0.00107 -0.00107 -0.99272 D5 1.11962 -0.00002 0.00000 -0.00144 -0.00144 1.11818 D6 -3.13909 -0.00000 0.00000 -0.00137 -0.00137 -3.14045 D7 1.11048 0.00002 0.00000 -0.00102 -0.00102 1.10945 D8 -3.06144 -0.00001 0.00000 -0.00140 -0.00140 -3.06284 D9 -1.03696 0.00000 0.00000 -0.00132 -0.00132 -1.03828 D10 -3.04440 -0.00001 0.00000 -0.00042 -0.00042 -3.04481 D11 -0.92886 -0.00001 0.00000 -0.00036 -0.00036 -0.92922 D12 1.10086 -0.00000 0.00000 -0.00034 -0.00034 1.10053 D13 1.13933 0.00000 0.00000 -0.00014 -0.00014 1.13920 D14 -3.02831 0.00000 0.00000 -0.00008 -0.00008 -3.02839 D15 -0.99859 0.00001 0.00000 -0.00005 -0.00005 -0.99865 D16 -0.89400 -0.00001 0.00000 -0.00030 -0.00030 -0.89430 D17 1.22154 -0.00001 0.00000 -0.00024 -0.00024 1.22129 D18 -3.03193 0.00000 0.00000 -0.00022 -0.00022 -3.03214 D19 3.04440 0.00001 0.00000 0.00042 0.00042 3.04481 D20 -1.13933 -0.00000 0.00000 0.00014 0.00014 -1.13920 D21 0.89400 0.00001 0.00000 0.00030 0.00030 0.89430 D22 0.92886 0.00001 0.00000 0.00036 0.00036 0.92922 D23 3.02831 -0.00000 0.00000 0.00008 0.00008 3.02839 D24 -1.22154 0.00001 0.00000 0.00024 0.00024 -1.22129 D25 -1.10086 0.00000 0.00000 0.00034 0.00034 -1.10053 D26 0.99859 -0.00001 0.00000 0.00005 0.00005 0.99865 D27 3.03193 -0.00000 0.00000 0.00022 0.00022 3.03214 D28 3.07655 -0.00001 0.00000 0.00129 0.00129 3.07785 D29 -1.11048 -0.00002 0.00000 0.00102 0.00102 -1.10945 D30 0.99165 -0.00002 0.00000 0.00107 0.00107 0.99272 D31 0.96529 0.00003 0.00000 0.00167 0.00167 0.96695 D32 3.06144 0.00001 0.00000 0.00140 0.00140 3.06284 D33 -1.11962 0.00002 0.00000 0.00144 0.00144 -1.11818 D34 -1.05919 0.00001 0.00000 0.00159 0.00159 -1.05760 D35 1.03696 -0.00000 0.00000 0.00132 0.00132 1.03828 D36 3.13909 0.00000 0.00000 0.00137 0.00137 3.14045 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001775 0.001800 YES RMS Displacement 0.000635 0.001200 YES Predicted change in Energy=-1.844119D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5221 -DE/DX = -0.0001 ! ! R2 R(1,15) 1.0944 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0956 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5274 -DE/DX = -0.0001 ! ! R6 R(2,13) 1.3983 -DE/DX = 0.0 ! ! R7 R(2,14) 1.1002 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5274 -DE/DX = -0.0001 ! ! R9 R(3,11) 1.0983 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0978 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5221 -DE/DX = -0.0001 ! ! R12 R(4,9) 1.3983 -DE/DX = 0.0 ! ! R13 R(4,10) 1.1002 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0944 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0957 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.0091 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.4123 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.0499 -DE/DX = 0.0 ! ! A4 A(15,1,16) 108.2834 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.4757 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.5362 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3957 -DE/DX = 0.0 ! ! A8 A(1,2,13) 107.9063 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.9011 -DE/DX = 0.0 ! ! A10 A(3,2,13) 109.1035 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.5932 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.7074 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.938 -DE/DX = -0.0001 ! ! A14 A(2,3,11) 108.2899 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.9141 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.2899 -DE/DX = 0.0 ! ! A17 A(4,3,12) 108.9141 -DE/DX = 0.0 ! ! A18 A(11,3,12) 107.2276 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.3957 -DE/DX = 0.0 ! ! A20 A(3,4,9) 109.1035 -DE/DX = 0.0 ! ! A21 A(3,4,10) 109.5932 -DE/DX = 0.0 ! ! A22 A(5,4,9) 107.9063 -DE/DX = 0.0 ! ! A23 A(5,4,10) 109.9011 -DE/DX = 0.0 ! ! A24 A(9,4,10) 106.7074 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.0091 -DE/DX = 0.0 ! ! A26 A(4,5,7) 111.0499 -DE/DX = 0.0 ! ! A27 A(4,5,8) 110.4123 -DE/DX = 0.0 ! ! A28 A(6,5,7) 108.4757 -DE/DX = 0.0 ! ! A29 A(6,5,8) 108.2834 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.5362 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -176.2736 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -55.3068 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 60.6874 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) -56.8175 -DE/DX = 0.0 ! ! D5 D(16,1,2,13) 64.1493 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) -179.8565 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 63.6256 -DE/DX = 0.0 ! ! D8 D(17,1,2,13) -175.4076 -DE/DX = 0.0 ! ! D9 D(17,1,2,14) -59.4135 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -174.4311 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -53.2197 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 63.0748 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 65.2789 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) -173.5097 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -57.2152 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -51.2226 -DE/DX = 0.0 ! ! D17 D(14,2,3,11) 69.9888 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -173.7167 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 174.4311 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -65.2789 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 51.2226 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 53.2197 -DE/DX = 0.0 ! ! D23 D(11,3,4,9) 173.5097 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) -69.9888 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -63.0748 -DE/DX = 0.0 ! ! D26 D(12,3,4,9) 57.2152 -DE/DX = 0.0 ! ! D27 D(12,3,4,10) 173.7167 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 176.2736 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) -63.6256 -DE/DX = 0.0 ! ! D30 D(3,4,5,8) 56.8175 -DE/DX = 0.0 ! ! D31 D(9,4,5,6) 55.3068 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 175.4076 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -64.1493 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) -60.6874 -DE/DX = 0.0 ! ! D35 D(10,4,5,7) 59.4135 -DE/DX = 0.0 ! ! D36 D(10,4,5,8) 179.8565 -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 0.125106D+01 0.317988D+01 0.106069D+02 x 0.646452D+00 0.164312D+01 0.548085D+01 y -0.947041D+00 -0.240714D+01 -0.802935D+01 z -0.500366D+00 -0.127180D+01 -0.424228D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.549256D+02 0.813914D+01 0.905602D+01 aniso 0.122986D+02 0.182246D+01 0.202777D+01 xx 0.549863D+02 0.814813D+01 0.906601D+01 yx -0.621871D+00 -0.921518D-01 -0.102533D+00 yy 0.506904D+02 0.751155D+01 0.835772D+01 zx 0.568532D+01 0.842477D+00 0.937382D+00 zy -0.158806D+00 -0.235327D-01 -0.261836D-01 zz 0.591002D+02 0.875775D+01 0.974431D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00834021 0.01271617 0.02051284 6 1.52059693 2.16486743 -1.12127528 6 4.26050977 2.23035205 -0.21605224 6 5.78718936 4.50645838 -1.12127528 6 8.42375136 4.64041605 0.02051284 1 9.46602530 6.23201896 -0.79035564 1 8.33313718 4.89311736 2.07353570 1 9.47456515 2.90270659 -0.38301833 9 6.04468167 4.38559483 -3.74826112 1 4.74495214 6.25612512 -0.70272170 1 4.26096647 2.22951991 1.85948053 1 5.21369587 0.49355998 -0.83136423 9 1.48426893 1.88274943 -3.74826112 1 0.60437422 3.98369344 -0.70272170 1 -1.91069039 -0.01174933 -0.79035564 1 0.89318991 -1.80692315 -0.38301833 1 -0.17284496 0.22486485 2.07353570 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.125106D+01 0.317988D+01 0.106069D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.125106D+01 0.317988D+01 0.106069D+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 0.549256D+02 0.813914D+01 0.905602D+01 aniso 0.122986D+02 0.182246D+01 0.202777D+01 xx 0.601771D+02 0.891733D+01 0.992187D+01 yx 0.534094D+01 0.791446D+00 0.880603D+00 yy 0.533767D+02 0.790961D+01 0.880062D+01 zx 0.107258D+00 0.158940D-01 0.176845D-01 zy -0.195434D+00 -0.289604D-01 -0.322228D-01 zz 0.512231D+02 0.759048D+01 0.844555D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C5H10F2\BESSELMAN\17-Jan-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C5H10F2 R,S 2,4-difluoropentane\\0,1\C,0.0001571419,-0.013424939, -0.0015281259\C,0.024511635,-0.002686806,1.5203099111\C,1.435722682,0. 0193380531,2.1041514177\C,1.5054689133,-0.1037662579,3.6249582465\C,2. 9269816689,-0.2131888508,4.1579006836\H,2.9162879743,-0.2317549254,5.2 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THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 6 minutes 14.6 seconds. Elapsed time: 0 days 0 hours 6 minutes 15.1 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 17 12:02:20 2020.