Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8036. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\Project\CH2FCH2F Gauche\wl4015_c2h4f2_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------- C2H4F2 frequencies and MOs -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.26392 0.7066 0.51406 C 0.26392 -0.7066 0.51406 H -1.35689 0.70094 0.42762 H 0.01876 1.20524 1.45068 H 1.35689 -0.70094 0.42762 H -0.01876 -1.20524 1.45068 F 0.26392 1.42069 -0.5514 F -0.26392 -1.42069 -0.5514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.263920 0.706595 0.514055 2 6 0 0.263920 -0.706595 0.514055 3 1 0 -1.356887 0.700941 0.427622 4 1 0 0.018764 1.205239 1.450680 5 1 0 1.356887 -0.700941 0.427622 6 1 0 -0.018764 -1.205239 1.450680 7 9 0 0.263920 1.420689 -0.551404 8 9 0 -0.263920 -1.420689 -0.551404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508549 0.000000 3 H 1.096394 2.148405 0.000000 4 H 1.098099 2.143007 1.787003 0.000000 5 H 2.148405 1.096394 3.054479 2.543766 0.000000 6 H 2.143007 1.098099 2.543766 2.410770 1.787003 7 F 1.386992 2.379189 2.025721 2.028512 2.579609 8 F 2.379189 1.386992 2.579609 3.314174 2.025721 6 7 8 6 H 0.000000 7 F 3.314174 0.000000 8 F 2.028512 2.889990 0.000000 Stoichiometry C2H4F2 Framework group C2[X(C2H4F2)] Deg. of freedom 10 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263920 0.706595 0.514055 2 6 0 0.263920 -0.706595 0.514055 3 1 0 -1.356887 0.700941 0.427622 4 1 0 0.018764 1.205239 1.450680 5 1 0 1.356887 -0.700941 0.427622 6 1 0 -0.018764 -1.205239 1.450680 7 9 0 0.263920 1.420689 -0.551404 8 9 0 -0.263920 -1.420689 -0.551404 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1601607 5.0225425 4.3764878 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted cartesian basis functions of B symmetry. There are 40 symmetry adapted basis functions of A symmetry. There are 40 symmetry adapted basis functions of B symmetry. 80 basis functions, 140 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.5452861929 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 3.28D-03 NBF= 40 40 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 40 40 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=7923066. 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) = -278.284445885 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 80 NOA= 17 NOB= 17 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=7886756. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 7.14D-15 6.67D-09 XBig12= 1.31D+01 1.57D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 7.14D-15 6.67D-09 XBig12= 1.46D+00 2.43D-01. 15 vectors produced by pass 2 Test12= 7.14D-15 6.67D-09 XBig12= 2.91D-02 2.94D-02. 15 vectors produced by pass 3 Test12= 7.14D-15 6.67D-09 XBig12= 2.47D-04 2.22D-03. 15 vectors produced by pass 4 Test12= 7.14D-15 6.67D-09 XBig12= 7.60D-07 1.80D-04. 11 vectors produced by pass 5 Test12= 7.14D-15 6.67D-09 XBig12= 1.09D-09 5.57D-06. 4 vectors produced by pass 6 Test12= 7.14D-15 6.67D-09 XBig12= 9.11D-13 1.49D-07. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 90 with 15 vectors. Isotropic polarizability for W= 0.000000 23.94 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 (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) Virtual (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.67653 -24.67652 -10.26918 -10.26893 -1.18958 Alpha occ. eigenvalues -- -1.17840 -0.76988 -0.63712 -0.51716 -0.51626 Alpha occ. eigenvalues -- -0.48682 -0.45870 -0.45273 -0.38554 -0.34267 Alpha occ. eigenvalues -- -0.34160 -0.32336 Alpha virt. eigenvalues -- 0.09449 0.11079 0.11483 0.14989 0.17048 Alpha virt. eigenvalues -- 0.17561 0.22961 0.50371 0.52198 0.53602 Alpha virt. eigenvalues -- 0.57783 0.63003 0.65090 0.76023 0.81170 Alpha virt. eigenvalues -- 0.83583 0.88339 0.92038 1.05918 1.14359 Alpha virt. eigenvalues -- 1.17385 1.18194 1.31502 1.35955 1.37813 Alpha virt. eigenvalues -- 1.38846 1.41585 1.60650 1.61704 1.73505 Alpha virt. eigenvalues -- 1.75627 1.79446 1.82825 1.84363 1.95134 Alpha virt. eigenvalues -- 1.96040 1.98411 1.98924 2.01361 2.03600 Alpha virt. eigenvalues -- 2.07854 2.09123 2.17663 2.28788 2.30440 Alpha virt. eigenvalues -- 2.43673 2.44583 2.64379 2.71974 2.73092 Alpha virt. eigenvalues -- 2.76681 2.87330 2.87997 3.04010 3.04154 Alpha virt. eigenvalues -- 3.22661 3.25192 3.37954 3.48251 4.06569 Alpha virt. eigenvalues -- 4.22519 4.45104 4.56929 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.67653 -24.67652 -10.26918 -10.26893 -1.18958 1 1 C 1S -0.00002 0.00000 0.70207 0.70228 -0.04884 2 2S -0.00010 0.00015 0.03440 0.03491 0.08915 3 2PX 0.00017 0.00016 0.00026 0.00033 0.02829 4 2PY 0.00025 0.00021 0.00044 0.00027 0.02152 5 2PZ -0.00032 -0.00035 -0.00049 -0.00054 -0.05437 6 3S 0.00016 -0.00048 -0.00753 -0.01466 0.03257 7 3PX 0.00002 -0.00013 0.00050 -0.00089 0.00101 8 3PY -0.00050 -0.00008 -0.00037 0.00286 -0.00162 9 3PZ 0.00003 0.00037 -0.00034 -0.00015 -0.00322 10 4XX 0.00008 0.00011 -0.00638 -0.00605 -0.00585 11 4YY 0.00019 0.00010 -0.00652 -0.00600 0.00091 12 4ZZ 0.00028 0.00027 -0.00621 -0.00591 0.00343 13 4XY 0.00009 0.00009 0.00017 0.00007 0.00337 14 4XZ -0.00013 -0.00014 -0.00007 -0.00009 -0.00745 15 4YZ -0.00015 -0.00020 -0.00016 -0.00011 -0.00857 16 2 C 1S 0.00002 0.00000 0.70207 -0.70228 -0.04884 17 2S 0.00010 0.00015 0.03440 -0.03491 0.08915 18 2PX 0.00017 -0.00016 -0.00026 0.00033 -0.02829 19 2PY 0.00025 -0.00021 -0.00044 0.00027 -0.02152 20 2PZ 0.00032 -0.00035 -0.00049 0.00054 -0.05437 21 3S -0.00016 -0.00048 -0.00753 0.01466 0.03257 22 3PX 0.00002 0.00013 -0.00050 -0.00089 -0.00101 23 3PY -0.00050 0.00008 0.00037 0.00286 0.00162 24 3PZ -0.00003 0.00037 -0.00034 0.00015 -0.00322 25 4XX -0.00008 0.00011 -0.00638 0.00605 -0.00585 26 4YY -0.00019 0.00010 -0.00652 0.00600 0.00091 27 4ZZ -0.00028 0.00027 -0.00621 0.00591 0.00343 28 4XY -0.00009 0.00009 0.00017 -0.00007 0.00337 29 4XZ -0.00013 0.00014 0.00007 -0.00009 0.00745 30 4YZ -0.00015 0.00020 0.00016 -0.00011 0.00857 31 3 H 1S -0.00004 0.00004 -0.00017 0.00007 0.01446 32 2S -0.00001 -0.00008 0.00199 0.00172 0.00412 33 3PX -0.00004 -0.00006 -0.00002 -0.00012 0.00374 34 3PY 0.00000 -0.00003 -0.00008 -0.00004 0.00015 35 3PZ 0.00004 0.00001 0.00002 0.00000 -0.00058 36 4 H 1S 0.00000 0.00001 -0.00019 0.00002 0.01363 37 2S 0.00005 -0.00015 0.00189 0.00173 0.00228 38 3PX -0.00001 0.00000 0.00002 0.00004 -0.00042 39 3PY 0.00000 0.00001 -0.00005 0.00002 -0.00083 40 3PZ 0.00007 0.00006 0.00007 0.00014 -0.00328 41 5 H 1S 0.00004 0.00004 -0.00017 -0.00007 0.01446 42 2S 0.00001 -0.00008 0.00199 -0.00172 0.00412 43 3PX -0.00004 0.00006 0.00002 -0.00012 -0.00374 44 3PY 0.00000 0.00003 0.00008 -0.00004 -0.00015 45 3PZ -0.00004 0.00001 0.00002 0.00000 -0.00058 46 6 H 1S 0.00000 0.00001 -0.00019 -0.00002 0.01363 47 2S -0.00005 -0.00015 0.00189 -0.00173 0.00228 48 3PX -0.00001 0.00000 -0.00002 0.00004 0.00042 49 3PY 0.00000 -0.00001 0.00005 0.00002 0.00083 50 3PZ -0.00007 0.00006 0.00007 -0.00014 -0.00328 51 7 F 1S 0.70217 0.70216 -0.00012 -0.00009 -0.15490 52 2S 0.01399 0.01388 -0.00044 -0.00023 0.34446 53 2PX -0.00020 -0.00020 -0.00001 -0.00002 -0.02387 54 2PY -0.00026 -0.00026 0.00004 -0.00004 -0.03489 55 2PZ 0.00041 0.00040 0.00002 0.00003 0.04947 56 3S 0.01033 0.01074 0.00182 0.00160 0.32636 57 3PX 0.00013 0.00011 0.00020 0.00021 -0.01234 58 3PY 0.00020 0.00008 0.00010 0.00017 -0.01874 59 3PZ -0.00025 -0.00021 -0.00040 -0.00034 0.02610 60 4XX -0.00564 -0.00568 -0.00037 -0.00011 0.00608 61 4YY -0.00567 -0.00570 -0.00034 -0.00034 0.00862 62 4ZZ -0.00577 -0.00584 -0.00070 -0.00049 0.01243 63 4XY -0.00009 -0.00008 -0.00019 -0.00011 0.00319 64 4XZ 0.00010 0.00012 0.00024 0.00033 -0.00471 65 4YZ 0.00016 0.00015 0.00032 0.00036 -0.00651 66 8 F 1S -0.70217 0.70216 -0.00012 0.00009 -0.15490 67 2S -0.01399 0.01388 -0.00044 0.00023 0.34446 68 2PX -0.00020 0.00020 0.00001 -0.00002 0.02387 69 2PY -0.00026 0.00026 -0.00004 -0.00004 0.03489 70 2PZ -0.00041 0.00040 0.00002 -0.00003 0.04947 71 3S -0.01033 0.01074 0.00182 -0.00160 0.32636 72 3PX 0.00013 -0.00011 -0.00020 0.00021 0.01234 73 3PY 0.00020 -0.00008 -0.00010 0.00017 0.01874 74 3PZ 0.00025 -0.00021 -0.00040 0.00034 0.02610 75 4XX 0.00564 -0.00568 -0.00037 0.00011 0.00608 76 4YY 0.00567 -0.00570 -0.00034 0.00034 0.00862 77 4ZZ 0.00577 -0.00584 -0.00070 0.00049 0.01243 78 4XY 0.00009 -0.00008 -0.00019 0.00011 0.00319 79 4XZ 0.00010 -0.00012 -0.00024 0.00033 0.00471 80 4YZ 0.00016 -0.00015 -0.00032 0.00036 0.00651 6 7 8 9 10 O O O O O Eigenvalues -- -1.17840 -0.76988 -0.63712 -0.51716 -0.51626 1 1 C 1S -0.03754 -0.14043 -0.11888 -0.00230 0.00008 2 2S 0.07248 0.28659 0.25059 0.00677 -0.00720 3 2PX 0.02564 0.01530 -0.07894 0.26523 -0.01274 4 2PY 0.04527 -0.09733 0.10493 0.09338 0.07362 5 2PZ -0.05055 0.04398 0.02555 0.01382 0.26577 6 3S 0.00955 0.21329 0.23240 0.00753 0.00768 7 3PX -0.00092 -0.00661 -0.02678 0.10945 0.01340 8 3PY 0.01044 -0.02483 0.00981 0.02536 0.03874 9 3PZ 0.00261 0.02765 0.02200 0.02054 0.09715 10 4XX -0.00478 -0.00619 -0.00382 -0.00327 -0.00027 11 4YY -0.00558 0.00140 -0.01392 -0.00223 0.00055 12 4ZZ 0.00464 -0.01145 -0.00273 0.00623 -0.00326 13 4XY 0.00556 -0.00686 0.00622 0.00057 0.00160 14 4XZ -0.00723 0.00283 0.00206 -0.00734 0.01130 15 4YZ -0.01068 0.00341 0.00112 -0.00180 0.00316 16 2 C 1S 0.03754 -0.14043 0.11888 0.00230 0.00008 17 2S -0.07248 0.28659 -0.25059 -0.00677 -0.00720 18 2PX 0.02564 -0.01530 -0.07894 0.26523 0.01274 19 2PY 0.04527 0.09733 0.10493 0.09338 -0.07362 20 2PZ 0.05055 0.04398 -0.02555 -0.01382 0.26577 21 3S -0.00955 0.21329 -0.23240 -0.00753 0.00768 22 3PX -0.00092 0.00661 -0.02678 0.10945 -0.01340 23 3PY 0.01044 0.02483 0.00981 0.02536 -0.03874 24 3PZ -0.00261 0.02765 -0.02200 -0.02054 0.09715 25 4XX 0.00478 -0.00619 0.00382 0.00327 -0.00027 26 4YY 0.00558 0.00140 0.01392 0.00223 0.00055 27 4ZZ -0.00464 -0.01145 0.00273 -0.00623 -0.00326 28 4XY -0.00556 -0.00686 -0.00622 -0.00057 0.00160 29 4XZ -0.00723 -0.00283 0.00206 -0.00734 -0.01130 30 4YZ -0.01068 -0.00341 0.00112 -0.00180 -0.00316 31 3 H 1S 0.01103 0.08662 0.12682 -0.13734 -0.00317 32 2S 0.00167 0.01609 0.05487 -0.09115 0.00761 33 3PX 0.00289 0.00839 0.00955 -0.00471 -0.00061 34 3PY 0.00066 -0.00113 0.00161 0.00251 0.00131 35 3PZ -0.00054 0.00103 0.00120 -0.00016 0.00442 36 4 H 1S 0.01178 0.09317 0.11564 0.06560 0.13657 37 2S 0.00207 0.01783 0.05077 0.04148 0.09517 38 3PX -0.00021 -0.00180 -0.00365 0.00344 -0.00202 39 3PY -0.00102 -0.00515 -0.00291 -0.00075 -0.00354 40 3PZ -0.00318 -0.00685 -0.00808 -0.00385 -0.00304 41 5 H 1S -0.01103 0.08662 -0.12682 0.13734 -0.00317 42 2S -0.00167 0.01609 -0.05487 0.09115 0.00761 43 3PX 0.00289 -0.00839 0.00955 -0.00471 0.00061 44 3PY 0.00066 0.00113 0.00161 0.00251 -0.00131 45 3PZ 0.00054 0.00103 -0.00120 0.00016 0.00442 46 6 H 1S -0.01178 0.09317 -0.11564 -0.06560 0.13657 47 2S -0.00207 0.01783 -0.05077 -0.04148 0.09517 48 3PX -0.00021 0.00180 -0.00365 0.00344 0.00202 49 3PY -0.00102 0.00515 -0.00291 -0.00075 0.00354 50 3PZ 0.00318 -0.00685 0.00808 0.00385 -0.00304 51 7 F 1S -0.15882 0.05465 0.04661 0.02439 -0.02814 52 2S 0.35413 -0.12024 -0.09380 -0.04001 0.04731 53 2PX -0.02360 -0.02545 -0.09961 0.09493 0.11231 54 2PY -0.03143 -0.06078 -0.05452 -0.10776 0.25725 55 2PZ 0.04920 0.06893 0.14675 0.22359 -0.07271 56 3S 0.33790 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0.06176 0.04022 0.22015 -0.12450 0.10845 66 8 F 1S -0.00369 0.00484 0.00687 0.02231 -0.01112 67 2S -0.35603 0.05983 0.27197 0.35118 -0.25666 68 2PX 0.00606 -0.05361 -0.06348 0.09841 -0.07860 69 2PY -0.13823 -0.05215 0.02501 0.03639 0.05954 70 2PZ 0.03440 -0.01579 0.10710 0.02732 -0.07958 71 3S 0.76857 -0.16626 -0.62837 -0.93313 0.63871 72 3PX 0.00362 0.06661 0.18312 -0.26363 0.23868 73 3PY 0.31958 0.11935 -0.08007 -0.15906 -0.14133 74 3PZ -0.04747 -0.03547 -0.27972 -0.10251 0.25377 75 4XX -0.16040 0.00874 0.23183 0.13233 0.03420 76 4YY 0.35781 -0.03380 0.04110 -0.03350 -0.29209 77 4ZZ -0.39277 0.06964 -0.09489 0.24270 0.06952 78 4XY -0.08889 0.21582 0.15118 -0.21897 0.02685 79 4XZ -0.24666 0.09710 0.23201 -0.00870 0.27392 80 4YZ -0.06176 0.04022 -0.22015 -0.12450 -0.10845 66 67 68 69 70 V V V V V Eigenvalues -- 2.71974 2.73092 2.76681 2.87330 2.87997 1 1 C 1S -0.05132 -0.02570 0.00822 0.00548 -0.01185 2 2S 0.19743 -0.05649 -0.14161 -0.28573 0.06320 3 2PX 0.01018 0.16930 0.05645 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43 3PX 0.00790 44 3PY 0.00211 45 3PZ 0.00169 46 6 H 1S 0.54134 47 2S 0.35532 48 3PX 0.00245 49 3PY 0.00315 50 3PZ 0.00606 51 7 F 1S 1.99326 52 2S 0.94243 53 2PX 1.15561 54 2PY 1.12192 55 2PZ 1.03128 56 3S 0.98478 57 3PX 0.70965 58 3PY 0.69568 59 3PZ 0.62649 60 4XX 0.00879 61 4YY 0.01202 62 4ZZ 0.02078 63 4XY 0.00177 64 4XZ 0.00331 65 4YZ 0.00465 66 8 F 1S 1.99326 67 2S 0.94243 68 2PX 1.15561 69 2PY 1.12192 70 2PZ 1.03128 71 3S 0.98478 72 3PX 0.70965 73 3PY 0.69568 74 3PZ 0.62649 75 4XX 0.00879 76 4YY 0.01202 77 4ZZ 0.02078 78 4XY 0.00177 79 4XZ 0.00331 80 4YZ 0.00465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.709851 0.333415 0.361781 0.333171 -0.040489 -0.036703 2 C 0.333415 4.709851 -0.040489 -0.036703 0.361781 0.333171 3 H 0.361781 -0.040489 0.645301 -0.048160 0.006960 -0.001843 4 H 0.333171 -0.036703 -0.048160 0.684942 -0.001843 0.005448 5 H -0.040489 0.361781 0.006960 -0.001843 0.645301 -0.048160 6 H -0.036703 0.333171 -0.001843 0.005448 -0.048160 0.684942 7 F 0.258327 -0.030498 -0.032693 -0.031118 -0.000478 0.002585 8 F -0.030498 0.258327 -0.000478 0.002585 -0.032693 -0.031118 7 8 1 C 0.258327 -0.030498 2 C -0.030498 0.258327 3 H -0.032693 -0.000478 4 H -0.031118 0.002585 5 H -0.000478 -0.032693 6 H 0.002585 -0.031118 7 F 9.146052 0.000267 8 F 0.000267 9.146052 Mulliken charges: 1 1 C 0.111146 2 C 0.111146 3 H 0.109621 4 H 0.091677 5 H 0.109621 6 H 0.091677 7 F -0.312444 8 F -0.312444 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312444 2 C 0.312444 7 F -0.312444 8 F -0.312444 APT charges: 1 1 C 0.562232 2 C 0.562232 3 H -0.041557 4 H -0.050818 5 H -0.041557 6 H -0.050818 7 F -0.469857 8 F -0.469857 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.469857 2 C 0.469857 7 F -0.469857 8 F -0.469857 Electronic spatial extent (au): = 283.9365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.4395 Tot= 2.4395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4119 YY= -25.4125 ZZ= -21.9076 XY= -1.4073 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4988 YY= -2.5018 ZZ= 1.0031 XY= -1.4073 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.8422 XYY= 0.0000 XXY= 0.0000 XXZ= -2.4902 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.8572 XYZ= 0.3404 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.2417 YYYY= -187.2152 ZZZZ= -68.6575 XXXY= -1.9779 XXXZ= 0.0000 YYYX= -2.0340 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -36.9394 XXZZ= -19.0726 YYZZ= -40.6081 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.3023 N-N= 1.275452861929D+02 E-N=-9.136357091906D+02 KE= 2.762793703039D+02 Symmetry A KE= 1.393766383270D+02 Symmetry B KE= 1.369027319769D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.676525 37.083646 2 O -24.676523 37.083262 3 O -10.269180 15.884049 4 O -10.268931 15.890374 5 O -1.189585 3.541831 6 O -1.178398 3.688578 7 O -0.769883 1.823632 8 O -0.637124 1.900809 9 O -0.517165 1.711538 10 O -0.516256 1.892398 11 O -0.486823 2.308402 12 O -0.458702 2.291386 13 O -0.452727 2.093487 14 O -0.385542 3.149836 15 O -0.342666 2.735200 16 O -0.341599 2.394722 17 O -0.323357 2.666535 18 V 0.094494 1.356479 19 V 0.110786 1.967584 20 V 0.114828 1.321090 21 V 0.149894 1.381463 22 V 0.170480 1.221597 23 V 0.175613 1.789993 24 V 0.229606 1.746880 25 V 0.503712 2.195818 26 V 0.521977 2.592366 27 V 0.536021 2.089540 28 V 0.577831 2.451561 29 V 0.630029 2.118753 30 V 0.650898 2.230708 31 V 0.760229 2.318978 32 V 0.811702 2.407550 33 V 0.835827 2.352847 34 V 0.883393 2.613680 35 V 0.920377 2.125981 36 V 1.059180 2.929560 37 V 1.143586 3.431672 38 V 1.173854 3.727448 39 V 1.181938 3.628274 40 V 1.315016 2.885062 41 V 1.359546 4.138416 42 V 1.378127 4.068663 43 V 1.388459 3.227952 44 V 1.415851 3.326657 45 V 1.606496 2.851540 46 V 1.617040 2.793154 47 V 1.735053 3.113063 48 V 1.756271 2.967956 49 V 1.794459 2.851804 50 V 1.828254 2.875846 51 V 1.843628 3.127501 52 V 1.951339 3.812309 53 V 1.960403 3.417756 54 V 1.984106 3.088095 55 V 1.989242 3.097425 56 V 2.013605 3.161994 57 V 2.035996 3.336550 58 V 2.078543 3.212835 59 V 2.091232 3.240407 60 V 2.176632 3.530253 61 V 2.287883 3.491743 62 V 2.304395 3.404690 63 V 2.436728 3.658107 64 V 2.445829 3.626618 65 V 2.643788 3.738672 66 V 2.719736 4.089632 67 V 2.730925 3.961780 68 V 2.766806 4.000370 69 V 2.873300 4.282254 70 V 2.879971 4.107656 71 V 3.040103 5.668848 72 V 3.041536 5.255200 73 V 3.226611 4.929244 74 V 3.251921 4.925642 75 V 3.379543 5.055171 76 V 3.482509 5.149588 77 V 4.065687 11.469280 78 V 4.225188 10.150554 79 V 4.451035 11.845603 80 V 4.569294 10.111854 Total kinetic energy from orbitals= 2.762793703039D+02 Exact polarizability: 23.503 -0.228 24.385 0.000 0.000 23.924 Approx polarizability: 30.763 1.188 30.240 0.000 0.000 33.129 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: C2H4F2 frequencies and MOs Storage needed: 19604 in NPA, 25919 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99911 -10.16288 2 C 1 S Val( 2S) 1.05250 -0.28871 3 C 1 S Ryd( 3S) 0.00263 1.10888 4 C 1 S Ryd( 4S) 0.00008 4.26316 5 C 1 px Val( 2p) 1.12300 -0.10471 6 C 1 px Ryd( 3p) 0.00234 0.63866 7 C 1 py Val( 2p) 0.95947 -0.09942 8 C 1 py Ryd( 3p) 0.00448 0.55145 9 C 1 pz Val( 2p) 0.88013 -0.09375 10 C 1 pz Ryd( 3p) 0.00443 0.63936 11 C 1 dxy Ryd( 3d) 0.00093 2.12247 12 C 1 dxz Ryd( 3d) 0.00110 2.12706 13 C 1 dyz Ryd( 3d) 0.00151 2.25417 14 C 1 dx2y2 Ryd( 3d) 0.00138 2.37767 15 C 1 dz2 Ryd( 3d) 0.00191 2.31968 16 C 2 S Cor( 1S) 1.99911 -10.16288 17 C 2 S Val( 2S) 1.05250 -0.28871 18 C 2 S Ryd( 3S) 0.00263 1.10888 19 C 2 S Ryd( 4S) 0.00008 4.26316 20 C 2 px Val( 2p) 1.12300 -0.10471 21 C 2 px Ryd( 3p) 0.00234 0.63866 22 C 2 py Val( 2p) 0.95947 -0.09942 23 C 2 py Ryd( 3p) 0.00448 0.55145 24 C 2 pz Val( 2p) 0.88013 -0.09375 25 C 2 pz Ryd( 3p) 0.00443 0.63936 26 C 2 dxy Ryd( 3d) 0.00093 2.12247 27 C 2 dxz Ryd( 3d) 0.00110 2.12706 28 C 2 dyz Ryd( 3d) 0.00151 2.25417 29 C 2 dx2y2 Ryd( 3d) 0.00138 2.37767 30 C 2 dz2 Ryd( 3d) 0.00191 2.31968 31 H 3 S Val( 1S) 0.78735 0.05136 32 H 3 S Ryd( 2S) 0.00233 0.61979 33 H 3 px Ryd( 2p) 0.00043 2.97713 34 H 3 py Ryd( 2p) 0.00014 2.30021 35 H 3 pz Ryd( 2p) 0.00012 2.32592 36 H 4 S Val( 1S) 0.79391 0.03886 37 H 4 S Ryd( 2S) 0.00194 0.61529 38 H 4 px Ryd( 2p) 0.00014 2.36061 39 H 4 py Ryd( 2p) 0.00026 2.41800 40 H 4 pz Ryd( 2p) 0.00032 2.79376 41 H 5 S Val( 1S) 0.78735 0.05136 42 H 5 S Ryd( 2S) 0.00233 0.61979 43 H 5 px Ryd( 2p) 0.00043 2.97713 44 H 5 py Ryd( 2p) 0.00014 2.30021 45 H 5 pz Ryd( 2p) 0.00012 2.32592 46 H 6 S Val( 1S) 0.79391 0.03886 47 H 6 S Ryd( 2S) 0.00194 0.61529 48 H 6 px Ryd( 2p) 0.00014 2.36061 49 H 6 py Ryd( 2p) 0.00026 2.41800 50 H 6 pz Ryd( 2p) 0.00032 2.79376 51 F 7 S Cor( 1S) 1.99996 -24.43049 52 F 7 S Val( 2S) 1.84723 -1.23708 53 F 7 S Ryd( 3S) 0.00093 2.16327 54 F 7 S Ryd( 4S) 0.00003 3.95851 55 F 7 px Val( 2p) 1.91098 -0.37882 56 F 7 px Ryd( 3p) 0.00078 1.33577 57 F 7 py Val( 2p) 1.86940 -0.38059 58 F 7 py Ryd( 3p) 0.00060 1.34129 59 F 7 pz Val( 2p) 1.74391 -0.38160 60 F 7 pz Ryd( 3p) 0.00037 1.32481 61 F 7 dxy Ryd( 3d) 0.00047 2.01168 62 F 7 dxz Ryd( 3d) 0.00084 2.13634 63 F 7 dyz Ryd( 3d) 0.00100 2.23598 64 F 7 dx2y2 Ryd( 3d) 0.00048 1.96529 65 F 7 dz2 Ryd( 3d) 0.00107 2.12530 66 F 8 S Cor( 1S) 1.99996 -24.43049 67 F 8 S Val( 2S) 1.84723 -1.23708 68 F 8 S Ryd( 3S) 0.00093 2.16327 69 F 8 S Ryd( 4S) 0.00003 3.95851 70 F 8 px Val( 2p) 1.91098 -0.37882 71 F 8 px Ryd( 3p) 0.00078 1.33577 72 F 8 py Val( 2p) 1.86940 -0.38059 73 F 8 py Ryd( 3p) 0.00060 1.34129 74 F 8 pz Val( 2p) 1.74391 -0.38160 75 F 8 pz Ryd( 3p) 0.00037 1.32481 76 F 8 dxy Ryd( 3d) 0.00047 2.01168 77 F 8 dxz Ryd( 3d) 0.00084 2.13634 78 F 8 dyz Ryd( 3d) 0.00100 2.23598 79 F 8 dx2y2 Ryd( 3d) 0.00048 1.96529 80 F 8 dz2 Ryd( 3d) 0.00107 2.12530 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.03502 1.99911 4.01511 0.02080 6.03502 C 2 -0.03502 1.99911 4.01511 0.02080 6.03502 H 3 0.20963 0.00000 0.78735 0.00302 0.79037 H 4 0.20342 0.00000 0.79391 0.00267 0.79658 H 5 0.20963 0.00000 0.78735 0.00302 0.79037 H 6 0.20342 0.00000 0.79391 0.00267 0.79658 F 7 -0.37803 1.99996 7.37152 0.00655 9.37803 F 8 -0.37803 1.99996 7.37152 0.00655 9.37803 ======================================================================= * Total * 0.00000 7.99814 25.93578 0.06608 34.00000 Natural Population -------------------------------------------------------- Core 7.99814 ( 99.9767% of 8) Valence 25.93578 ( 99.7530% of 26) Natural Minimal Basis 33.93392 ( 99.8057% of 34) Natural Rydberg Basis 0.06608 ( 0.1943% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 2.96)3p( 0.01)3d( 0.01) C 2 [core]2S( 1.05)2p( 2.96)3p( 0.01)3d( 0.01) H 3 1S( 0.79) H 4 1S( 0.79) H 5 1S( 0.79) H 6 1S( 0.79) F 7 [core]2S( 1.85)2p( 5.52) F 8 [core]2S( 1.85)2p( 5.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.78404 0.21596 4 7 0 6 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99814 ( 99.977% of 8) Valence Lewis 25.78590 ( 99.177% of 26) ================== ============================ Total Lewis 33.78404 ( 99.365% of 34) ----------------------------------------------------- Valence non-Lewis 0.17285 ( 0.508% of 34) Rydberg non-Lewis 0.04310 ( 0.127% of 34) ================== ============================ Total non-Lewis 0.21596 ( 0.635% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99638) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 29.28%)p 2.41( 70.66%)d 0.00( 0.06%) 0.0002 0.5411 -0.0089 0.0029 0.3088 0.0005 -0.7813 -0.0082 -0.0275 -0.0049 -0.0139 0.0020 0.0025 -0.0148 -0.0128 ( 50.00%) 0.7071* C 2 s( 29.28%)p 2.41( 70.66%)d 0.00( 0.06%) 0.0002 0.5411 -0.0089 0.0029 -0.3088 -0.0005 0.7813 0.0082 -0.0275 -0.0049 -0.0139 -0.0020 -0.0025 -0.0148 -0.0128 2. (1.98594) BD ( 1) C 1 - H 3 ( 61.08%) 0.7815* C 1 s( 26.04%)p 2.84( 73.90%)d 0.00( 0.06%) 0.0000 -0.5101 -0.0142 -0.0002 0.8544 -0.0117 -0.0183 -0.0139 0.0916 0.0013 -0.0010 -0.0035 -0.0035 -0.0202 0.0135 ( 38.92%) 0.6239* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0055 -0.0222 0.0006 -0.0023 3. (1.98299) BD ( 1) C 1 - H 4 ( 60.65%) 0.7788* C 1 s( 25.68%)p 2.89( 74.26%)d 0.00( 0.07%) -0.0001 0.5065 0.0133 0.0000 0.2347 -0.0091 0.4180 0.0099 0.7158 -0.0131 0.0028 0.0125 0.0166 -0.0009 0.0146 ( 39.35%) 0.6273* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0047 -0.0050 -0.0118 -0.0190 4. (1.99674) BD ( 1) C 1 - F 7 ( 27.85%) 0.5277* C 1 s( 19.12%)p 4.22( 80.63%)d 0.01( 0.25%) 0.0000 -0.4353 0.0416 0.0068 -0.3429 -0.0120 -0.4608 -0.0283 0.6888 0.0292 -0.0180 0.0252 0.0339 0.0052 -0.0193 ( 72.15%) 0.8494* F 7 s( 26.76%)p 2.73( 73.14%)d 0.00( 0.10%) 0.0000 -0.5169 0.0193 -0.0015 0.3328 -0.0010 0.4303 0.0002 -0.6599 0.0013 -0.0108 0.0157 0.0218 0.0033 -0.0124 5. (1.98594) BD ( 1) C 2 - H 5 ( 61.08%) 0.7815* C 2 s( 26.04%)p 2.84( 73.90%)d 0.00( 0.06%) 0.0000 0.5101 0.0142 0.0002 0.8544 -0.0117 -0.0183 -0.0139 -0.0916 -0.0013 0.0010 -0.0035 -0.0035 0.0202 -0.0135 ( 38.92%) 0.6239* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0055 -0.0222 0.0006 0.0023 6. (1.98299) BD ( 1) C 2 - H 6 ( 60.65%) 0.7788* C 2 s( 25.68%)p 2.89( 74.26%)d 0.00( 0.07%) -0.0001 0.5065 0.0133 0.0000 -0.2347 0.0091 -0.4180 -0.0099 0.7158 -0.0131 0.0028 -0.0125 -0.0166 -0.0009 0.0146 ( 39.35%) 0.6273* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0047 0.0050 0.0118 -0.0190 7. (1.99674) BD ( 1) C 2 - F 8 ( 27.85%) 0.5277* C 2 s( 19.12%)p 4.22( 80.63%)d 0.01( 0.25%) 0.0000 -0.4353 0.0416 0.0068 0.3429 0.0120 0.4608 0.0283 0.6888 0.0292 -0.0180 -0.0252 -0.0339 0.0052 -0.0193 ( 72.15%) 0.8494* F 8 s( 26.76%)p 2.73( 73.14%)d 0.00( 0.10%) 0.0000 -0.5169 0.0193 -0.0015 -0.3328 0.0010 -0.4303 -0.0002 -0.6599 0.0013 -0.0108 -0.0157 -0.0218 0.0033 -0.0124 8. (1.99912) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99912) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99996) CR ( 1) F 7 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99996) CR ( 1) F 8 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99351) LP ( 1) F 7 s( 73.19%)p 0.37( 26.80%)d 0.00( 0.00%) -0.0001 0.8555 0.0083 -0.0007 0.1994 -0.0016 0.2328 -0.0022 -0.4172 0.0034 -0.0015 0.0026 0.0031 0.0002 -0.0028 13. (1.97033) LP ( 2) F 7 s( 0.02%)p99.99( 99.93%)d 2.43( 0.05%) 0.0000 0.0148 0.0006 -0.0002 0.8129 0.0015 0.2168 -0.0003 0.5398 0.0005 -0.0117 0.0100 -0.0030 -0.0041 0.0163 14. (1.96524) LP ( 3) F 7 s( 0.06%)p99.99( 99.89%)d 0.92( 0.05%) 0.0000 0.0240 -0.0046 -0.0010 -0.4335 -0.0006 0.8443 0.0014 0.3131 0.0004 -0.0021 -0.0112 0.0111 0.0136 0.0105 15. (1.99351) LP ( 1) F 8 s( 73.19%)p 0.37( 26.80%)d 0.00( 0.00%) -0.0001 0.8555 0.0083 -0.0007 -0.1994 0.0016 -0.2328 0.0022 -0.4172 0.0034 -0.0015 -0.0026 -0.0031 0.0002 -0.0028 16. (1.97033) LP ( 2) F 8 s( 0.02%)p99.99( 99.93%)d 2.43( 0.05%) 0.0000 0.0148 0.0006 -0.0002 -0.8129 -0.0015 -0.2168 0.0003 0.5398 0.0005 -0.0117 -0.0100 0.0030 -0.0041 0.0163 17. (1.96524) LP ( 3) F 8 s( 0.06%)p99.99( 99.89%)d 0.92( 0.05%) 0.0000 0.0240 -0.0046 -0.0010 0.4335 0.0006 -0.8443 -0.0014 0.3131 0.0004 -0.0021 0.0112 -0.0111 0.0136 0.0105 18. (0.00544) RY*( 1) C 1 s( 7.50%)p11.35( 85.08%)d 0.99( 7.43%) 0.0000 0.0304 0.2661 -0.0565 0.0096 -0.1549 0.0315 -0.7188 -0.0274 0.5553 0.0192 0.1314 -0.1078 -0.1720 -0.1242 19. (0.00376) RY*( 2) C 1 s( 6.78%)p10.18( 68.99%)d 3.58( 24.23%) 0.0000 0.0075 0.2555 -0.0494 0.0162 0.1360 -0.0070 0.4589 -0.0133 0.6785 -0.1672 -0.0029 0.0998 0.1825 0.4136 20. (0.00315) RY*( 3) C 1 s( 13.40%)p 3.71( 49.67%)d 2.75( 36.92%) 0.0000 0.0049 0.3654 -0.0221 0.0131 -0.6945 -0.0041 0.1099 -0.0196 -0.0428 0.2306 -0.3683 0.2335 0.3173 -0.1588 21. (0.00092) RY*( 4) C 1 s( 11.19%)p 2.14( 23.93%)d 5.80( 64.88%) 0.0000 0.0039 0.3300 0.0545 0.0138 0.1475 0.0139 -0.3293 -0.0384 -0.3275 -0.4815 0.1380 0.5377 0.2408 0.2254 22. (0.00073) RY*( 5) C 1 s( 1.67%)p14.26( 23.86%)d44.50( 74.47%) 0.0000 -0.0032 0.1249 0.0334 -0.0269 -0.4240 -0.0174 -0.0214 0.0003 -0.2395 -0.0372 0.0982 -0.3111 -0.3695 0.7073 23. (0.00027) RY*( 6) C 1 s( 17.36%)p 0.20( 3.50%)d 4.56( 79.13%) 0.0000 -0.0025 0.4155 0.0312 0.0153 0.0558 0.0031 0.0989 0.0067 -0.1478 -0.3998 0.0303 -0.6895 0.2928 -0.2633 24. (0.00011) RY*( 7) C 1 s( 29.84%)p 0.93( 27.82%)d 1.42( 42.34%) 0.0000 -0.0027 0.5134 0.1864 0.0070 0.5005 -0.0139 -0.0768 0.0036 -0.1468 0.5621 -0.2744 -0.0533 -0.0916 0.1448 25. (0.00009) RY*( 8) C 1 s( 18.29%)p 0.75( 13.76%)d 3.72( 67.95%) 26. (0.00000) RY*( 9) C 1 s( 0.80%)p 0.90( 0.73%)d99.99( 98.47%) 27. (0.00001) RY*(10) C 1 s( 93.05%)p 0.03( 3.22%)d 0.04( 3.74%) 28. (0.00544) RY*( 1) C 2 s( 7.50%)p11.35( 85.08%)d 0.99( 7.43%) 0.0000 0.0304 0.2661 -0.0565 -0.0096 0.1549 -0.0315 0.7188 -0.0274 0.5553 0.0192 -0.1314 0.1078 -0.1720 -0.1242 29. (0.00376) RY*( 2) C 2 s( 6.78%)p10.18( 68.99%)d 3.58( 24.23%) 0.0000 0.0075 0.2555 -0.0494 -0.0162 -0.1360 0.0070 -0.4589 -0.0133 0.6785 -0.1672 0.0029 -0.0998 0.1825 0.4136 30. (0.00315) RY*( 3) C 2 s( 13.40%)p 3.71( 49.67%)d 2.75( 36.92%) 0.0000 0.0049 0.3654 -0.0221 -0.0131 0.6945 0.0041 -0.1099 -0.0196 -0.0428 0.2306 0.3683 -0.2335 0.3173 -0.1588 31. (0.00092) RY*( 4) C 2 s( 11.19%)p 2.14( 23.93%)d 5.80( 64.88%) 0.0000 0.0039 0.3300 0.0545 -0.0138 -0.1475 -0.0139 0.3293 -0.0384 -0.3275 -0.4815 -0.1380 -0.5377 0.2408 0.2254 32. (0.00073) RY*( 5) C 2 s( 1.67%)p14.26( 23.86%)d44.50( 74.47%) 0.0000 -0.0032 0.1249 0.0334 0.0269 0.4240 0.0174 0.0214 0.0003 -0.2395 -0.0372 -0.0982 0.3111 -0.3695 0.7073 33. (0.00027) RY*( 6) C 2 s( 17.36%)p 0.20( 3.50%)d 4.56( 79.13%) 0.0000 -0.0025 0.4155 0.0312 -0.0153 -0.0558 -0.0031 -0.0989 0.0067 -0.1478 -0.3998 -0.0303 0.6895 0.2928 -0.2633 34. (0.00011) RY*( 7) C 2 s( 29.84%)p 0.93( 27.82%)d 1.42( 42.34%) 0.0000 -0.0027 0.5134 0.1864 -0.0070 -0.5005 0.0139 0.0768 0.0036 -0.1468 0.5621 0.2744 0.0533 -0.0916 0.1448 35. (0.00009) RY*( 8) C 2 s( 18.29%)p 0.75( 13.76%)d 3.72( 67.95%) 36. (0.00000) RY*( 9) C 2 s( 0.80%)p 0.90( 0.73%)d99.99( 98.47%) 37. (0.00001) RY*(10) C 2 s( 93.05%)p 0.03( 3.22%)d 0.04( 3.74%) 38. (0.00238) RY*( 1) H 3 s( 99.10%)p 0.01( 0.90%) -0.0045 0.9955 -0.0376 -0.0063 -0.0867 39. (0.00014) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) -0.0036 0.0057 0.1231 -0.9887 0.0848 40. (0.00009) RY*( 3) H 3 s( 0.71%)p99.99( 99.29%) 41. (0.00002) RY*( 4) H 3 s( 0.24%)p99.99( 99.76%) 42. (0.00198) RY*( 1) H 4 s( 99.06%)p 0.01( 0.94%) -0.0032 0.9953 0.0721 0.0633 0.0155 43. (0.00015) RY*( 2) H 4 s( 0.04%)p99.99( 99.96%) -0.0048 0.0201 0.4515 -0.8742 0.1773 44. (0.00010) RY*( 3) H 4 s( 0.57%)p99.99( 99.43%) 45. (0.00002) RY*( 4) H 4 s( 0.38%)p99.99( 99.62%) 46. (0.00238) RY*( 1) H 5 s( 99.10%)p 0.01( 0.90%) -0.0045 0.9955 0.0376 0.0063 -0.0867 47. (0.00014) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) -0.0036 0.0057 -0.1231 0.9887 0.0848 48. (0.00009) RY*( 3) H 5 s( 0.71%)p99.99( 99.29%) 49. (0.00002) RY*( 4) H 5 s( 0.24%)p99.99( 99.76%) 50. (0.00198) RY*( 1) H 6 s( 99.06%)p 0.01( 0.94%) -0.0032 0.9953 -0.0721 -0.0633 0.0155 51. (0.00015) RY*( 2) H 6 s( 0.04%)p99.99( 99.96%) -0.0048 0.0201 -0.4515 0.8742 0.1773 52. (0.00010) RY*( 3) H 6 s( 0.57%)p99.99( 99.43%) 53. (0.00002) RY*( 4) H 6 s( 0.38%)p99.99( 99.62%) 54. (0.00097) RY*( 1) F 7 s( 0.67%)p99.99( 92.43%)d10.33( 6.90%) 0.0000 0.0001 0.0817 0.0020 0.0028 0.8805 -0.0018 -0.2038 0.0029 0.3278 0.0825 -0.1177 0.0612 0.1728 -0.1214 55. (0.00086) RY*( 2) F 7 s( 1.43%)p60.78( 86.62%)d 8.39( 11.95%) 0.0000 0.0002 0.1173 0.0223 -0.0015 -0.0118 -0.0059 -0.7912 -0.0018 -0.4900 -0.0128 -0.0176 0.1678 0.1275 0.2732 56. (0.00027) RY*( 3) F 7 s( 89.16%)p 0.12( 10.31%)d 0.01( 0.53%) 0.0000 0.0022 0.9213 0.2068 -0.0094 -0.1895 -0.0065 -0.0100 0.0175 0.2582 0.0475 -0.0030 0.0510 -0.0213 -0.0059 57. (0.00003) RY*( 4) F 7 s( 17.80%)p 4.10( 72.96%)d 0.52( 9.25%) 58. (0.00003) RY*( 5) F 7 s( 12.59%)p 0.33( 4.10%)d 6.62( 83.31%) 59. (0.00001) RY*( 6) F 7 s( 0.44%)p21.61( 9.48%)d99.99( 90.08%) 60. (0.00000) RY*( 7) F 7 s( 1.15%)p 1.37( 1.57%)d84.95( 97.29%) 61. (0.00000) RY*( 8) F 7 s( 0.58%)p 7.04( 4.07%)d99.99( 95.36%) 62. (0.00000) RY*( 9) F 7 s( 74.61%)p 0.15( 11.10%)d 0.19( 14.28%) 63. (0.00000) RY*(10) F 7 s( 1.56%)p 4.87( 7.60%)d58.17( 90.84%) 64. (0.00097) RY*( 1) F 8 s( 0.67%)p99.99( 92.43%)d10.33( 6.90%) 0.0000 0.0001 0.0817 0.0020 -0.0028 -0.8805 0.0018 0.2038 0.0029 0.3278 0.0825 0.1177 -0.0612 0.1728 -0.1214 65. (0.00086) RY*( 2) F 8 s( 1.43%)p60.78( 86.62%)d 8.39( 11.95%) 0.0000 0.0002 0.1173 0.0223 0.0015 0.0118 0.0059 0.7912 -0.0018 -0.4900 -0.0128 0.0176 -0.1678 0.1275 0.2732 66. (0.00027) RY*( 3) F 8 s( 89.16%)p 0.12( 10.31%)d 0.01( 0.53%) 0.0000 0.0022 0.9213 0.2068 0.0094 0.1895 0.0065 0.0100 0.0175 0.2582 0.0475 0.0030 -0.0510 -0.0213 -0.0059 67. (0.00003) RY*( 4) F 8 s( 17.80%)p 4.10( 72.96%)d 0.52( 9.25%) 68. (0.00003) RY*( 5) F 8 s( 12.59%)p 0.33( 4.10%)d 6.62( 83.31%) 69. (0.00001) RY*( 6) F 8 s( 0.44%)p21.61( 9.48%)d99.99( 90.08%) 70. (0.00000) RY*( 7) F 8 s( 1.15%)p 1.37( 1.57%)d84.95( 97.29%) 71. (0.00000) RY*( 8) F 8 s( 0.58%)p 7.04( 4.07%)d99.99( 95.36%) 72. (0.00000) RY*( 9) F 8 s( 74.61%)p 0.15( 11.10%)d 0.19( 14.28%) 73. (0.00000) RY*(10) F 8 s( 1.56%)p 4.87( 7.60%)d58.17( 90.84%) 74. (0.03464) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 29.28%)p 2.41( 70.66%)d 0.00( 0.06%) 0.0002 0.5411 -0.0089 0.0029 0.3088 0.0005 -0.7813 -0.0082 -0.0275 -0.0049 -0.0139 0.0020 0.0025 -0.0148 -0.0128 ( 50.00%) -0.7071* C 2 s( 29.28%)p 2.41( 70.66%)d 0.00( 0.06%) 0.0002 0.5411 -0.0089 0.0029 -0.3088 -0.0005 0.7813 0.0082 -0.0275 -0.0049 -0.0139 -0.0020 -0.0025 -0.0148 -0.0128 75. (0.02415) BD*( 1) C 1 - H 3 ( 38.92%) 0.6239* C 1 s( 26.04%)p 2.84( 73.90%)d 0.00( 0.06%) 0.0000 0.5101 0.0142 0.0002 -0.8544 0.0117 0.0183 0.0139 -0.0916 -0.0013 0.0010 0.0035 0.0035 0.0202 -0.0135 ( 61.08%) -0.7815* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0055 0.0222 -0.0006 0.0023 76. (0.02318) BD*( 1) C 1 - H 4 ( 39.35%) 0.6273* C 1 s( 25.68%)p 2.89( 74.26%)d 0.00( 0.07%) 0.0001 -0.5065 -0.0133 0.0000 -0.2347 0.0091 -0.4180 -0.0099 -0.7158 0.0131 -0.0028 -0.0125 -0.0166 0.0009 -0.0146 ( 60.65%) -0.7788* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0047 0.0050 0.0118 0.0190 77. (0.02177) BD*( 1) C 1 - F 7 ( 72.15%) 0.8494* C 1 s( 19.12%)p 4.22( 80.63%)d 0.01( 0.25%) 0.0000 -0.4353 0.0416 0.0068 -0.3429 -0.0120 -0.4608 -0.0283 0.6888 0.0292 -0.0180 0.0252 0.0339 0.0052 -0.0193 ( 27.85%) -0.5277* F 7 s( 26.76%)p 2.73( 73.14%)d 0.00( 0.10%) 0.0000 -0.5169 0.0193 -0.0015 0.3328 -0.0010 0.4303 0.0002 -0.6599 0.0013 -0.0108 0.0157 0.0218 0.0033 -0.0124 78. (0.02415) BD*( 1) C 2 - H 5 ( 38.92%) 0.6239* C 2 s( 26.04%)p 2.84( 73.90%)d 0.00( 0.06%) 0.0000 -0.5101 -0.0142 -0.0002 -0.8544 0.0117 0.0183 0.0139 0.0916 0.0013 -0.0010 0.0035 0.0035 -0.0202 0.0135 ( 61.08%) -0.7815* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0055 0.0222 -0.0006 -0.0023 79. (0.02318) BD*( 1) C 2 - H 6 ( 39.35%) 0.6273* C 2 s( 25.68%)p 2.89( 74.26%)d 0.00( 0.07%) 0.0001 -0.5065 -0.0133 0.0000 0.2347 -0.0091 0.4180 0.0099 -0.7158 0.0131 -0.0028 0.0125 0.0166 0.0009 -0.0146 ( 60.65%) -0.7788* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0047 -0.0050 -0.0118 0.0190 80. (0.02177) BD*( 1) C 2 - F 8 ( 72.15%) 0.8494* C 2 s( 19.12%)p 4.22( 80.63%)d 0.01( 0.25%) 0.0000 -0.4353 0.0416 0.0068 0.3429 0.0120 0.4608 0.0283 0.6888 0.0292 -0.0180 -0.0252 -0.0339 0.0052 -0.0193 ( 27.85%) -0.5277* F 8 s( 26.76%)p 2.73( 73.14%)d 0.00( 0.10%) 0.0000 -0.5169 0.0193 -0.0015 -0.3328 0.0010 -0.4303 -0.0002 -0.6599 0.0013 -0.0108 -0.0157 -0.0218 0.0033 -0.0124 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 290.5 92.2 291.4 2.4 92.2 111.4 2.4 2. BD ( 1) C 1 - H 3 94.5 180.3 96.3 177.8 3.0 -- -- -- 3. BD ( 1) C 1 - H 4 31.5 60.5 34.5 62.2 3.2 -- -- -- 5. BD ( 1) C 2 - H 5 94.5 0.3 96.3 357.8 3.0 -- -- -- 6. BD ( 1) C 2 - H 6 31.5 240.5 34.5 242.2 3.2 -- -- -- 12. LP ( 1) F 7 -- -- 143.7 49.4 -- -- -- -- 13. LP ( 2) F 7 -- -- 57.3 14.9 -- -- -- -- 14. LP ( 3) F 7 -- -- 71.7 117.2 -- -- -- -- 15. LP ( 1) F 8 -- -- 143.7 229.4 -- -- -- -- 16. LP ( 2) F 8 -- -- 57.3 194.9 -- -- -- -- 17. LP ( 3) F 8 -- -- 71.7 297.2 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. BD ( 1) C 1 - H 3 / 54. RY*( 1) F 7 0.56 1.88 0.029 2. BD ( 1) C 1 - H 3 / 77. BD*( 1) C 1 - F 7 0.90 0.76 0.023 2. BD ( 1) C 1 - H 3 / 78. BD*( 1) C 2 - H 5 2.59 0.97 0.045 2. BD ( 1) C 1 - H 3 / 80. BD*( 1) C 2 - F 8 1.26 0.76 0.028 3. BD ( 1) C 1 - H 4 / 77. BD*( 1) C 1 - F 7 0.97 0.76 0.024 3. BD ( 1) C 1 - H 4 / 80. BD*( 1) C 2 - F 8 4.83 0.76 0.054 4. BD ( 1) C 1 - F 7 / 18. RY*( 1) C 1 0.51 1.62 0.026 4. BD ( 1) C 1 - F 7 / 79. BD*( 1) C 2 - H 6 1.07 1.35 0.034 5. BD ( 1) C 2 - H 5 / 64. RY*( 1) F 8 0.56 1.88 0.029 5. BD ( 1) C 2 - H 5 / 75. BD*( 1) C 1 - H 3 2.59 0.97 0.045 5. BD ( 1) C 2 - H 5 / 77. BD*( 1) C 1 - F 7 1.26 0.76 0.028 5. BD ( 1) C 2 - H 5 / 80. BD*( 1) C 2 - F 8 0.90 0.76 0.023 6. BD ( 1) C 2 - H 6 / 77. BD*( 1) C 1 - F 7 4.83 0.76 0.054 6. BD ( 1) C 2 - H 6 / 80. BD*( 1) C 2 - F 8 0.97 0.76 0.024 7. BD ( 1) C 2 - F 8 / 28. RY*( 1) C 2 0.51 1.62 0.026 7. BD ( 1) C 2 - F 8 / 76. BD*( 1) C 1 - H 4 1.07 1.35 0.034 8. CR ( 1) C 1 / 77. BD*( 1) C 1 - F 7 2.83 10.39 0.154 9. CR ( 1) C 2 / 80. BD*( 1) C 2 - F 8 2.83 10.39 0.154 10. CR ( 1) F 7 / 18. RY*( 1) C 1 1.54 25.13 0.176 11. CR ( 1) F 8 / 28. RY*( 1) C 2 1.54 25.13 0.176 12. LP ( 1) F 7 / 18. RY*( 1) C 1 4.16 1.72 0.075 12. LP ( 1) F 7 / 19. RY*( 2) C 1 0.59 2.07 0.031 12. LP ( 1) F 7 / 20. RY*( 3) C 1 0.51 2.26 0.030 13. LP ( 2) F 7 / 19. RY*( 2) C 1 0.69 1.42 0.028 13. LP ( 2) F 7 / 20. RY*( 3) C 1 1.00 1.62 0.036 13. LP ( 2) F 7 / 75. BD*( 1) C 1 - H 3 5.73 0.81 0.061 13. LP ( 2) F 7 / 76. BD*( 1) C 1 - H 4 4.79 0.80 0.055 14. LP ( 3) F 7 / 18. RY*( 1) C 1 0.96 1.07 0.029 14. LP ( 3) F 7 / 74. BD*( 1) C 1 - C 2 6.91 0.76 0.065 14. LP ( 3) F 7 / 75. BD*( 1) C 1 - H 3 1.18 0.81 0.028 14. LP ( 3) F 7 / 76. BD*( 1) C 1 - H 4 2.19 0.80 0.038 14. LP ( 3) F 7 / 79. BD*( 1) C 2 - H 6 0.79 0.80 0.023 15. LP ( 1) F 8 / 28. RY*( 1) C 2 4.16 1.72 0.075 15. LP ( 1) F 8 / 29. RY*( 2) C 2 0.59 2.07 0.031 15. LP ( 1) F 8 / 30. RY*( 3) C 2 0.51 2.26 0.030 16. LP ( 2) F 8 / 29. RY*( 2) C 2 0.69 1.42 0.028 16. LP ( 2) F 8 / 30. RY*( 3) C 2 1.00 1.62 0.036 16. LP ( 2) F 8 / 78. BD*( 1) C 2 - H 5 5.73 0.81 0.061 16. LP ( 2) F 8 / 79. BD*( 1) C 2 - H 6 4.79 0.80 0.055 17. LP ( 3) F 8 / 28. RY*( 1) C 2 0.96 1.07 0.029 17. LP ( 3) F 8 / 74. BD*( 1) C 1 - C 2 6.91 0.76 0.065 17. LP ( 3) F 8 / 76. BD*( 1) C 1 - H 4 0.79 0.80 0.023 17. LP ( 3) F 8 / 78. BD*( 1) C 2 - H 5 1.18 0.81 0.028 17. LP ( 3) F 8 / 79. BD*( 1) C 2 - H 6 2.19 0.80 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4F2) 1. BD ( 1) C 1 - C 2 1.99638 -0.65176 2. BD ( 1) C 1 - H 3 1.98594 -0.53387 78(v),80(v),77(g),54(v) 3. BD ( 1) C 1 - H 4 1.98299 -0.53690 80(v),77(g) 4. BD ( 1) C 1 - F 7 1.99674 -0.92182 79(v),18(g) 5. BD ( 1) C 2 - H 5 1.98594 -0.53387 75(v),77(v),80(g),64(v) 6. BD ( 1) C 2 - H 6 1.98299 -0.53690 77(v),80(g) 7. BD ( 1) C 2 - F 8 1.99674 -0.92182 76(v),28(g) 8. CR ( 1) C 1 1.99912 -10.16282 77(g) 9. CR ( 1) C 2 1.99912 -10.16282 80(g) 10. CR ( 1) F 7 1.99996 -24.43088 18(v) 11. CR ( 1) F 8 1.99996 -24.43088 28(v) 12. LP ( 1) F 7 1.99351 -1.02535 18(v),19(v),20(v) 13. LP ( 2) F 7 1.97033 -0.37892 75(v),76(v),20(v),19(v) 14. LP ( 3) F 7 1.96524 -0.37902 74(v),76(v),75(v),18(v) 79(r) 15. LP ( 1) F 8 1.99351 -1.02535 28(v),29(v),30(v) 16. LP ( 2) F 8 1.97033 -0.37892 78(v),79(v),30(v),29(v) 17. LP ( 3) F 8 1.96524 -0.37902 74(v),79(v),78(v),28(v) 76(r) 18. RY*( 1) C 1 0.00544 0.69526 19. RY*( 2) C 1 0.00376 1.03972 20. RY*( 3) C 1 0.00315 1.23763 21. RY*( 4) C 1 0.00092 1.70917 22. RY*( 5) C 1 0.00073 1.94291 23. RY*( 6) C 1 0.00027 2.05625 24. RY*( 7) C 1 0.00011 1.47740 25. RY*( 8) C 1 0.00009 1.89021 26. RY*( 9) C 1 0.00000 2.22464 27. RY*( 10) C 1 0.00001 4.09735 28. RY*( 1) C 2 0.00544 0.69526 29. RY*( 2) C 2 0.00376 1.03972 30. RY*( 3) C 2 0.00315 1.23763 31. RY*( 4) C 2 0.00092 1.70917 32. RY*( 5) C 2 0.00073 1.94291 33. RY*( 6) C 2 0.00027 2.05625 34. RY*( 7) C 2 0.00011 1.47740 35. RY*( 8) C 2 0.00009 1.89021 36. RY*( 9) C 2 0.00000 2.22464 37. RY*( 10) C 2 0.00001 4.09735 38. RY*( 1) H 3 0.00238 0.62396 39. RY*( 2) H 3 0.00014 2.30552 40. RY*( 3) H 3 0.00009 2.31493 41. RY*( 4) H 3 0.00002 2.97108 42. RY*( 1) H 4 0.00198 0.61778 43. RY*( 2) H 4 0.00015 2.29886 44. RY*( 3) H 4 0.00010 2.30049 45. RY*( 4) H 4 0.00002 2.96336 46. RY*( 1) H 5 0.00238 0.62396 47. RY*( 2) H 5 0.00014 2.30552 48. RY*( 3) H 5 0.00009 2.31493 49. RY*( 4) H 5 0.00002 2.97108 50. RY*( 1) H 6 0.00198 0.61778 51. RY*( 2) H 6 0.00015 2.29886 52. RY*( 3) H 6 0.00010 2.30049 53. RY*( 4) H 6 0.00002 2.96336 54. RY*( 1) F 7 0.00097 1.34964 55. RY*( 2) F 7 0.00086 1.38258 56. RY*( 3) F 7 0.00027 2.10197 57. RY*( 4) F 7 0.00003 1.47744 58. RY*( 5) F 7 0.00003 2.21364 59. RY*( 6) F 7 0.00001 2.05492 60. RY*( 7) F 7 0.00000 2.11762 61. RY*( 8) F 7 0.00000 2.31938 62. RY*( 9) F 7 0.00000 3.61113 63. RY*( 10) F 7 0.00000 1.96898 64. RY*( 1) F 8 0.00097 1.34964 65. RY*( 2) F 8 0.00086 1.38258 66. RY*( 3) F 8 0.00027 2.10197 67. RY*( 4) F 8 0.00003 1.47744 68. RY*( 5) F 8 0.00003 2.21364 69. RY*( 6) F 8 0.00001 2.05492 70. RY*( 7) F 8 0.00000 2.11762 71. RY*( 8) F 8 0.00000 2.31938 72. RY*( 9) F 8 0.00000 3.61113 73. RY*( 10) F 8 0.00000 1.96898 74. BD*( 1) C 1 - C 2 0.03464 0.37716 75. BD*( 1) C 1 - H 3 0.02415 0.43584 76. BD*( 1) C 1 - H 4 0.02318 0.42538 77. BD*( 1) C 1 - F 7 0.02177 0.22553 78. BD*( 1) C 2 - H 5 0.02415 0.43584 79. BD*( 1) C 2 - H 6 0.02318 0.42538 80. BD*( 1) C 2 - F 8 0.02177 0.22553 ------------------------------- Total Lewis 33.78404 ( 99.3648%) Valence non-Lewis 0.17285 ( 0.5084%) Rydberg non-Lewis 0.04310 ( 0.1268%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 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 --- -14.5277 -13.5964 0.0003 0.0014 0.0016 14.0330 Low frequencies --- 148.0170 322.2886 493.5291 Diagonal vibrational polarizability: 0.9220989 3.3055102 6.7106564 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 B Frequencies -- 148.0111 322.2864 493.5276 Red. masses -- 4.9251 2.5148 2.3766 Frc consts -- 0.0636 0.1539 0.3411 IR Inten -- 2.9839 0.3276 14.8001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.15 0.14 0.07 0.01 -0.09 0.13 0.12 2 6 0.08 0.03 -0.15 -0.14 -0.07 0.01 -0.09 0.13 -0.12 3 1 -0.06 -0.17 -0.43 0.11 0.31 0.32 -0.10 0.50 0.33 4 1 -0.39 -0.13 -0.01 0.48 -0.09 0.00 0.27 -0.01 0.08 5 1 0.06 0.17 -0.43 -0.11 -0.31 0.32 -0.10 0.50 -0.33 6 1 0.39 0.13 -0.01 -0.48 0.09 0.00 0.27 -0.01 -0.08 7 9 0.10 0.25 0.12 -0.06 0.15 -0.03 0.05 -0.11 0.03 8 9 -0.10 -0.25 0.12 0.06 -0.15 -0.03 0.05 -0.11 -0.03 4 5 6 A B B Frequencies -- 882.7347 916.0602 1106.4678 Red. masses -- 2.5431 2.0289 3.8132 Frc consts -- 1.1675 1.0031 2.7506 IR Inten -- 21.9005 36.1312 40.6124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.16 0.15 0.08 0.13 0.05 -0.06 -0.05 0.28 2 6 0.05 -0.16 0.15 0.08 0.13 -0.05 -0.06 -0.05 -0.28 3 1 -0.03 0.03 -0.15 0.09 -0.39 -0.18 -0.03 -0.32 -0.04 4 1 -0.34 0.54 0.02 -0.38 0.34 0.08 -0.36 -0.11 0.38 5 1 0.03 -0.03 -0.15 0.09 -0.39 0.18 -0.03 -0.32 0.04 6 1 0.34 -0.54 0.02 -0.38 0.34 -0.08 -0.36 -0.11 -0.38 7 9 0.02 0.06 -0.09 -0.04 -0.08 0.06 0.06 0.05 -0.15 8 9 -0.02 -0.06 -0.09 -0.04 -0.08 -0.06 0.06 0.05 0.15 7 8 9 A A B Frequencies -- 1124.2850 1145.8052 1266.9000 Red. masses -- 3.3540 2.2039 1.1132 Frc consts -- 2.4979 1.7047 1.0527 IR Inten -- 67.3353 15.9965 4.4141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.21 -0.16 0.21 0.03 -0.02 0.05 0.01 0.01 2 6 0.07 -0.21 -0.16 -0.21 -0.03 -0.02 0.05 0.01 -0.01 3 1 -0.10 0.53 -0.02 0.24 -0.14 -0.51 0.10 0.38 -0.41 4 1 0.10 0.24 -0.21 -0.30 0.11 0.08 -0.12 -0.31 0.24 5 1 0.10 -0.53 -0.02 -0.24 0.14 -0.51 0.10 0.38 0.41 6 1 -0.10 -0.24 -0.21 0.30 -0.11 0.08 -0.12 -0.31 -0.24 7 9 -0.04 -0.07 0.11 -0.06 -0.03 0.04 -0.03 -0.01 -0.01 8 9 0.04 0.07 0.11 0.06 0.03 0.04 -0.03 -0.01 0.01 10 11 12 A B A Frequencies -- 1309.1644 1424.9255 1455.1826 Red. masses -- 1.0755 1.2601 1.4756 Frc consts -- 1.0860 1.5074 1.8411 IR Inten -- 1.4974 13.6038 17.6294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 0.02 -0.09 0.06 0.01 -0.14 0.02 2 6 0.03 -0.02 0.03 0.02 -0.09 -0.06 -0.01 0.14 0.02 3 1 -0.01 0.37 -0.20 0.03 0.38 -0.10 0.02 0.56 -0.11 4 1 -0.15 -0.44 0.33 -0.14 0.51 -0.22 -0.11 0.32 -0.20 5 1 0.01 -0.37 -0.20 0.03 0.38 0.10 -0.02 -0.56 -0.11 6 1 0.15 0.44 0.33 -0.14 0.51 0.22 0.11 -0.32 -0.20 7 9 -0.01 -0.01 -0.02 -0.01 0.01 0.01 -0.01 0.01 0.00 8 9 0.01 0.01 -0.02 -0.01 0.01 -0.01 0.01 -0.01 0.00 13 14 15 B A B Frequencies -- 1510.3828 1513.8116 3030.9310 Red. masses -- 1.0930 1.0972 1.0586 Frc consts -- 1.4690 1.4814 5.7300 IR Inten -- 6.9438 0.8500 15.2170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.05 0.04 0.00 -0.05 0.01 -0.02 -0.04 2 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.01 -0.02 0.04 3 1 0.02 -0.17 -0.47 -0.01 0.06 0.50 -0.35 -0.01 -0.04 4 1 0.47 0.06 -0.15 -0.48 0.01 0.11 0.17 0.28 0.52 5 1 0.02 -0.17 0.47 0.01 -0.06 0.50 -0.35 -0.01 0.04 6 1 0.47 0.06 0.15 0.48 -0.01 0.11 0.17 0.28 -0.52 7 9 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 8 9 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 17 18 A A B Frequencies -- 3042.7617 3085.4544 3099.1928 Red. masses -- 1.0587 1.1076 1.1065 Frc consts -- 5.7750 6.2127 6.2618 IR Inten -- 42.7146 21.5164 57.1721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 -0.05 -0.02 -0.04 -0.06 -0.01 -0.03 2 6 0.03 -0.02 0.03 0.05 0.02 -0.04 -0.06 -0.01 0.03 3 1 0.45 0.01 0.05 0.54 0.00 0.05 0.61 -0.01 0.06 4 1 -0.15 -0.26 -0.46 0.11 0.21 0.38 0.08 0.17 0.28 5 1 -0.45 -0.01 0.05 -0.54 0.00 0.05 0.61 -0.01 -0.06 6 1 0.15 0.26 -0.46 -0.11 -0.21 0.38 0.08 0.17 -0.28 7 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 9 and mass 18.99840 Atom 8 has atomic number 9 and mass 18.99840 Molecular mass: 66.02811 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 105.17041 359.32821 412.37204 X 0.09222 0.00000 0.99574 Y 0.99574 0.00000 -0.09222 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.82356 0.24104 0.21004 Rotational constants (GHZ): 17.16016 5.02254 4.37649 Zero-point vibrational energy 160765.5 (Joules/Mol) 38.42386 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 212.95 463.70 710.08 1270.06 1318.00 (Kelvin) 1591.96 1617.59 1648.56 1822.78 1883.59 2050.15 2093.68 2173.10 2178.03 4360.83 4377.85 4439.28 4459.04 Zero-point correction= 0.061232 (Hartree/Particle) Thermal correction to Energy= 0.065555 Thermal correction to Enthalpy= 0.066500 Thermal correction to Gibbs Free Energy= 0.034859 Sum of electronic and zero-point Energies= -278.223214 Sum of electronic and thermal Energies= -278.218890 Sum of electronic and thermal Enthalpies= -278.217946 Sum of electronic and thermal Free Energies= -278.249587 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.137 13.179 66.592 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.481 Rotational 0.889 2.981 22.881 Vibrational 39.359 7.218 5.230 Vibration 1 0.617 1.905 2.698 Vibration 2 0.707 1.631 1.298 Vibration 3 0.849 1.264 0.675 Q Log10(Q) Ln(Q) Total Bot 0.924362D-16 -16.034158 -36.920013 Total V=0 0.135113D+13 12.130697 27.931962 Vib (Bot) 0.196173D-27 -27.707360 -63.798554 Vib (Bot) 1 0.137074D+01 0.136955 0.315350 Vib (Bot) 2 0.582479D+00 -0.234720 -0.540463 Vib (Bot) 3 0.334925D+00 -0.475052 -1.093848 Vib (V=0) 0.286745D+01 0.457495 1.053422 Vib (V=0) 1 0.195908D+01 0.292053 0.672477 Vib (V=0) 2 0.126765D+01 0.102998 0.237162 Vib (V=0) 3 0.110181D+01 0.042107 0.096954 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.210886D+08 7.324048 16.864245 Rotational 0.223436D+05 4.349153 10.014296 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011144 0.000120508 -0.000060470 2 6 0.000011144 -0.000120508 -0.000060470 3 1 0.000005203 -0.000006413 0.000019988 4 1 -0.000009744 -0.000027394 -0.000005872 5 1 -0.000005203 0.000006413 0.000019988 6 1 0.000009744 0.000027394 -0.000005872 7 9 -0.000013417 -0.000057925 0.000046354 8 9 0.000013417 0.000057925 0.000046354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120508 RMS 0.000045948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00427 0.02414 0.02475 0.06304 0.07749 Eigenvalues --- 0.08447 0.11023 0.11566 0.16334 0.16691 Eigenvalues --- 0.18133 0.28949 0.51497 0.73226 0.73977 Eigenvalues --- 0.79251 0.81018 0.89529 Angle between quadratic step and forces= 74.84 degrees. ClnCor: largest displacement from symmetrization is 1.45D-13 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.40D-15 for atom 4. TrRot= 0.000000 0.000000 -0.000128 0.000022 0.000000 0.000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.49874 -0.00001 0.00000 0.00004 -0.00002 -0.49875 Y1 1.33527 0.00012 0.00000 0.00013 0.00011 1.33538 Z1 0.97142 -0.00006 0.00000 0.00002 -0.00011 0.97131 X2 0.49874 0.00001 0.00000 -0.00004 0.00002 0.49875 Y2 -1.33527 -0.00012 0.00000 -0.00013 -0.00011 -1.33538 Z2 0.97142 -0.00006 0.00000 0.00002 -0.00011 0.97131 X3 -2.56414 0.00001 0.00000 -0.00001 -0.00007 -2.56422 Y3 1.32459 -0.00001 0.00000 0.00013 0.00002 1.32460 Z3 0.80809 0.00002 0.00000 0.00082 0.00069 0.80878 X4 0.03546 -0.00001 0.00000 0.00051 0.00041 0.03587 Y4 2.27757 -0.00003 0.00000 -0.00009 -0.00008 2.27749 Z4 2.74139 -0.00001 0.00000 -0.00006 -0.00019 2.74120 X5 2.56414 -0.00001 0.00000 0.00001 0.00007 2.56422 Y5 -1.32459 0.00001 0.00000 -0.00013 -0.00002 -1.32460 Z5 0.80809 0.00002 0.00000 0.00082 0.00069 0.80878 X6 -0.03546 0.00001 0.00000 -0.00051 -0.00041 -0.03587 Y6 -2.27757 0.00003 0.00000 0.00009 0.00008 -2.27749 Z6 2.74139 -0.00001 0.00000 -0.00006 -0.00019 2.74120 X7 0.49874 -0.00001 0.00000 -0.00032 -0.00043 0.49830 Y7 2.68471 -0.00006 0.00000 -0.00052 -0.00050 2.68421 Z7 -1.04200 0.00005 0.00000 -0.00027 -0.00040 -1.04240 X8 -0.49874 0.00001 0.00000 0.00032 0.00043 -0.49830 Y8 -2.68471 0.00006 0.00000 0.00052 0.00050 -2.68421 Z8 -1.04200 0.00005 0.00000 -0.00027 -0.00040 -1.04240 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.000694 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-4.908248D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-127|Freq|RB3LYP|6-31G(d,p)|C2H4F2|WL4015|03 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |C2H4F2 frequencies and MOs||0,1|C,-0.26392,0.706595,0.514055|C,0.2639 2,-0.706595,0.514055|H,-1.356887,0.700941,0.427622|H,0.018764,1.205239 ,1.45068|H,1.356887,-0.700941,0.427622|H,-0.018764,-1.205239,1.45068|F ,0.26392,1.420689,-0.551404|F,-0.26392,-1.420689,-0.551404||Version=EM 64W-G09RevD.01|State=1-A|HF=-278.2844459|RMSD=2.036e-009|RMSF=4.595e-0 05|ZeroPoint=0.0612323|Thermal=0.0655554|Dipole=0.,0.,0.9597651|Dipole Deriv=0.4423,0.156937,-0.0986688,0.1126468,0.5315576,-0.2884818,-0.136 3186,-0.1944432,0.7128397,0.4423,0.156937,0.0986688,0.1126468,0.531557 6,0.2884818,0.1363186,0.1944432,0.7128397,-0.1438006,0.0004099,0.01029 85,-0.0037617,0.0031713,0.0236775,-0.0314664,0.0380099,0.0159577,0.019 6344,-0.0469896,-0.0565199,-0.0289209,-0.0384965,-0.0550465,-0.0210111 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File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 17:37:20 2018.