Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7492. 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_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- C2H4F2 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.70224 0.26344 -0.52562 C 0.70224 -0.26344 -0.52562 H -0.70518 1.38057 -0.52542 H -1.25581 -0.08661 -1.43063 H 0.70518 -1.38057 -0.52542 H 1.25581 0.08661 -1.43063 F -1.37137 -0.16 0.56775 F 1.37137 0.16 0.56775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5001 estimate D2E/DX2 ! ! R2 R(1,3) 1.1171 estimate D2E/DX2 ! ! R3 R(1,4) 1.1171 estimate D2E/DX2 ! ! R4 R(1,7) 1.35 estimate D2E/DX2 ! ! R5 R(2,5) 1.1171 estimate D2E/DX2 ! ! R6 R(2,6) 1.1171 estimate D2E/DX2 ! ! R7 R(2,8) 1.35 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.7137 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.7258 estimate D2E/DX2 ! ! A3 A(2,1,7) 110.7263 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.191 estimate D2E/DX2 ! ! A5 A(3,1,7) 108.1922 estimate D2E/DX2 ! ! A6 A(4,1,7) 108.193 estimate D2E/DX2 ! ! A7 A(1,2,5) 110.7137 estimate D2E/DX2 ! ! A8 A(1,2,6) 110.7258 estimate D2E/DX2 ! ! A9 A(1,2,8) 110.7263 estimate D2E/DX2 ! ! A10 A(5,2,6) 108.191 estimate D2E/DX2 ! ! A11 A(5,2,8) 108.1922 estimate D2E/DX2 ! ! A12 A(6,2,8) 108.193 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9778 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -60.0264 estimate D2E/DX2 ! ! D3 D(3,1,2,8) 59.9802 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -60.0264 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 59.9694 estimate D2E/DX2 ! ! D6 D(4,1,2,8) 179.976 estimate D2E/DX2 ! ! D7 D(7,1,2,5) 59.9802 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 179.976 estimate D2E/DX2 ! ! D9 D(7,1,2,8) -60.0175 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702238 0.263438 -0.525621 2 6 0 0.702238 -0.263438 -0.525621 3 1 0 -0.705175 1.380571 -0.525419 4 1 0 -1.255814 -0.086611 -1.430627 5 1 0 0.705175 -1.380571 -0.525419 6 1 0 1.255814 0.086611 -1.430627 7 9 0 -1.371369 -0.159999 0.567753 8 9 0 1.371369 0.159999 0.567753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500051 0.000000 3 H 1.117137 2.164158 0.000000 4 H 1.117146 2.164318 1.809759 0.000000 5 H 2.164158 1.117137 3.100483 2.517779 0.000000 6 H 2.164318 1.117146 2.517779 2.517594 1.809759 7 F 1.350000 2.346489 2.003046 2.003063 2.645157 8 F 2.346489 1.350000 2.645157 3.310049 2.003046 6 7 8 6 H 0.000000 7 F 3.310049 0.000000 8 F 2.003063 2.761341 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 -0.228124 0.714491 0.525621 2 6 0 0.228124 -0.714491 0.525621 3 1 0 -1.343724 0.773082 0.525419 4 1 0 0.149070 1.249939 1.430627 5 1 0 1.343724 -0.773082 0.525419 6 1 0 -0.149070 -1.249939 1.430627 7 9 0 0.228124 1.361694 -0.567753 8 9 0 -0.228124 -1.361694 -0.567753 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0635060 5.3780645 4.5648036 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 129.5247778915 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= 3.10D-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=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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (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) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (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) = -278.281038585 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.68063 -24.68063 -10.26920 -10.26894 -1.20759 Alpha occ. eigenvalues -- -1.19407 -0.76438 -0.63390 -0.52187 -0.52143 Alpha occ. eigenvalues -- -0.49899 -0.46507 -0.45859 -0.38968 -0.34252 Alpha occ. eigenvalues -- -0.33268 -0.32173 Alpha virt. eigenvalues -- 0.09138 0.11859 0.12127 0.14323 0.17460 Alpha virt. eigenvalues -- 0.19489 0.24055 0.50832 0.53823 0.54037 Alpha virt. eigenvalues -- 0.57943 0.62142 0.67052 0.75323 0.79886 Alpha virt. eigenvalues -- 0.83335 0.87111 0.90845 1.06190 1.13938 Alpha virt. eigenvalues -- 1.18665 1.18826 1.30305 1.36778 1.36817 Alpha virt. eigenvalues -- 1.39135 1.42196 1.60708 1.61158 1.74599 Alpha virt. eigenvalues -- 1.74994 1.77107 1.81758 1.85032 1.98149 Alpha virt. eigenvalues -- 1.99240 2.00184 2.00242 2.02600 2.04644 Alpha virt. eigenvalues -- 2.05604 2.09563 2.20512 2.29837 2.30313 Alpha virt. eigenvalues -- 2.42624 2.44700 2.65507 2.72747 2.75068 Alpha virt. eigenvalues -- 2.75464 2.86978 2.87701 3.05418 3.06033 Alpha virt. eigenvalues -- 3.17874 3.22726 3.37603 3.43916 4.18470 Alpha virt. eigenvalues -- 4.21147 4.42003 4.56732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.699700 0.332168 0.360519 0.335290 -0.040273 -0.036920 2 C 0.332168 4.699700 -0.040273 -0.036920 0.360519 0.335290 3 H 0.360519 -0.040273 0.665854 -0.048743 0.006740 -0.003245 4 H 0.335290 -0.036920 -0.048743 0.696011 -0.003245 0.005917 5 H -0.040273 0.360519 0.006740 -0.003245 0.665854 -0.048743 6 H -0.036920 0.335290 -0.003245 0.005917 -0.048743 0.696011 7 F 0.266038 -0.032931 -0.036101 -0.033930 -0.000840 0.002602 8 F -0.032931 0.266038 -0.000840 0.002602 -0.036101 -0.033930 7 8 1 C 0.266038 -0.032931 2 C -0.032931 0.266038 3 H -0.036101 -0.000840 4 H -0.033930 0.002602 5 H -0.000840 -0.036101 6 H 0.002602 -0.033930 7 F 9.129972 0.000712 8 F 0.000712 9.129972 Mulliken charges: 1 1 C 0.116411 2 C 0.116411 3 H 0.096091 4 H 0.083019 5 H 0.096091 6 H 0.083019 7 F -0.295520 8 F -0.295520 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.295520 2 C 0.295520 7 F -0.295520 8 F -0.295520 Electronic spatial extent (au): = 275.2842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.2964 Tot= 2.2964 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6094 YY= -24.8244 ZZ= -22.1838 XY= -1.0942 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2631 YY= -1.9519 ZZ= 0.6888 XY= -1.0942 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.8828 XYY= 0.0000 XXY= 0.0000 XXZ= -2.6326 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.4328 XYZ= 0.3931 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.3561 YYYY= -178.6555 ZZZZ= -72.0270 XXXY= -1.0158 XXXZ= 0.0000 YYYX= -0.6043 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -35.4175 XXZZ= -19.1708 YYZZ= -40.1249 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7669 N-N= 1.295247778915D+02 E-N=-9.175271886563D+02 KE= 2.763454285641D+02 Symmetry A KE= 1.393826893070D+02 Symmetry B KE= 1.369627392571D+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 -0.004096152 0.019280076 -0.027621749 2 6 0.004096152 -0.019280076 -0.027621749 3 1 0.002004300 -0.010656131 -0.001259090 4 1 0.008767585 0.004261083 0.005563389 5 1 -0.002004300 0.010656131 -0.001259090 6 1 -0.008767585 -0.004261083 0.005563389 7 9 -0.012167403 -0.010390660 0.023317450 8 9 0.012167403 0.010390660 0.023317450 ------------------------------------------------------------------- Cartesian Forces: Max 0.027621749 RMS 0.013528704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028174953 RMS 0.008824646 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00765 0.05840 0.05840 0.06105 0.06105 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22311 Eigenvalues --- 0.22311 0.31855 0.31855 0.31856 0.31856 Eigenvalues --- 0.32372 0.55021 0.55021 RFO step: Lambda=-5.41574845D-03 EMin= 7.65277583D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03426151 RMS(Int)= 0.00075809 Iteration 2 RMS(Cart)= 0.00070243 RMS(Int)= 0.00022043 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00022043 ClnCor: largest displacement from symmetrization is 3.45D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83468 0.00602 0.00000 0.01828 0.01828 2.85297 R2 2.11108 -0.01066 0.00000 -0.03291 -0.03291 2.07817 R3 2.11110 -0.01019 0.00000 -0.03144 -0.03144 2.07966 R4 2.55113 0.02817 0.00000 0.05071 0.05071 2.60184 R5 2.11108 -0.01066 0.00000 -0.03291 -0.03291 2.07817 R6 2.11110 -0.01019 0.00000 -0.03144 -0.03144 2.07966 R7 2.55113 0.02817 0.00000 0.05071 0.05071 2.60184 A1 1.93232 -0.00179 0.00000 -0.01411 -0.01438 1.91794 A2 1.93253 -0.00409 0.00000 -0.02861 -0.02891 1.90362 A3 1.93254 -0.00237 0.00000 -0.00569 -0.00568 1.92686 A4 1.88829 0.00152 0.00000 -0.00295 -0.00354 1.88475 A5 1.88831 0.00303 0.00000 0.02421 0.02423 1.91254 A6 1.88832 0.00407 0.00000 0.02933 0.02932 1.91764 A7 1.93232 -0.00179 0.00000 -0.01411 -0.01438 1.91794 A8 1.93253 -0.00409 0.00000 -0.02861 -0.02891 1.90362 A9 1.93254 -0.00237 0.00000 -0.00569 -0.00568 1.92686 A10 1.88829 0.00152 0.00000 -0.00295 -0.00354 1.88475 A11 1.88831 0.00303 0.00000 0.02421 0.02423 1.91254 A12 1.88832 0.00407 0.00000 0.02933 0.02932 1.91764 D1 3.14121 0.00143 0.00000 -0.01169 -0.01203 3.12917 D2 -1.04766 -0.00051 0.00000 -0.04338 -0.04339 -1.09105 D3 1.04685 0.00036 0.00000 -0.02908 -0.02924 1.01761 D4 -1.04766 -0.00051 0.00000 -0.04338 -0.04339 -1.09105 D5 1.04666 -0.00246 0.00000 -0.07506 -0.07474 0.97192 D6 3.14117 -0.00159 0.00000 -0.06077 -0.06060 3.08058 D7 1.04685 0.00036 0.00000 -0.02908 -0.02924 1.01761 D8 3.14117 -0.00159 0.00000 -0.06077 -0.06060 3.08058 D9 -1.04750 -0.00071 0.00000 -0.04647 -0.04645 -1.09395 Item Value Threshold Converged? Maximum Force 0.028175 0.000450 NO RMS Force 0.008825 0.000300 NO Maximum Displacement 0.078685 0.001800 NO RMS Displacement 0.034294 0.001200 NO Predicted change in Energy=-2.799021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706173 0.266716 -0.525708 2 6 0 0.706173 -0.266716 -0.525708 3 1 0 -0.690797 1.366313 -0.519287 4 1 0 -1.214175 -0.060704 -1.445407 5 1 0 0.690797 -1.366313 -0.519287 6 1 0 1.214175 0.060704 -1.445407 7 9 0 -1.392311 -0.191596 0.576488 8 9 0 1.392311 0.191596 0.576488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509726 0.000000 3 H 1.099722 2.149035 0.000000 4 H 1.100507 2.139165 1.779887 0.000000 5 H 2.149035 1.099722 3.062032 2.488219 0.000000 6 H 2.139165 1.100507 2.488219 2.431384 1.779887 7 F 1.376834 2.371521 2.029759 2.033943 2.630592 8 F 2.371521 1.376834 2.630592 3.308396 2.029759 6 7 8 6 H 0.000000 7 F 3.308396 0.000000 8 F 2.033943 2.810863 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 -0.241283 0.715263 0.529793 2 6 0 0.241283 -0.715263 0.529793 3 1 0 -1.340725 0.739234 0.523372 4 1 0 0.104101 1.211226 1.449492 5 1 0 1.340725 -0.739234 0.523372 6 1 0 -0.104101 -1.211226 1.449492 7 9 0 0.241283 1.384565 -0.572403 8 9 0 -0.241283 -1.384565 -0.572403 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6913832 5.2407794 4.4595535 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 128.2298593853 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= 3.26D-03 NBF= 40 40 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 40 40 Initial guess from the checkpoint file: "H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\Project\CH2FCH2F Gauche\wl4015_c2h4f2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000700 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=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) = -278.283969911 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0072 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 0.003910457 0.004718711 -0.006878679 2 6 -0.003910457 -0.004718711 -0.006878679 3 1 -0.000837760 -0.001491474 0.002351347 4 1 -0.000275026 -0.000417301 0.001490276 5 1 0.000837760 0.001491474 0.002351347 6 1 0.000275026 0.000417301 0.001490276 7 9 -0.003234352 -0.001671774 0.003037057 8 9 0.003234352 0.001671774 0.003037057 ------------------------------------------------------------------- Cartesian Forces: Max 0.006878679 RMS 0.003139527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004599701 RMS 0.001573110 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.93D-03 DEPred=-2.80D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 5.0454D-01 5.6442D-01 Trust test= 1.05D+00 RLast= 1.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00738 0.05909 0.05914 0.06349 0.06918 Eigenvalues --- 0.15941 0.16000 0.16000 0.16830 0.22404 Eigenvalues --- 0.22822 0.30269 0.31855 0.31856 0.31888 Eigenvalues --- 0.32336 0.48529 0.55021 RFO step: Lambda=-5.81996886D-04 EMin= 7.37856393D-03 Quartic linear search produced a step of 0.10103. Iteration 1 RMS(Cart)= 0.03275447 RMS(Int)= 0.00060505 Iteration 2 RMS(Cart)= 0.00062270 RMS(Int)= 0.00005791 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00005791 ClnCor: largest displacement from symmetrization is 1.96D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85297 0.00081 0.00185 0.00247 0.00432 2.85728 R2 2.07817 -0.00149 -0.00332 -0.00463 -0.00795 2.07022 R3 2.07966 -0.00099 -0.00318 -0.00294 -0.00612 2.07354 R4 2.60184 0.00460 0.00512 0.00842 0.01354 2.61538 R5 2.07817 -0.00149 -0.00332 -0.00463 -0.00795 2.07022 R6 2.07966 -0.00099 -0.00318 -0.00294 -0.00612 2.07354 R7 2.60184 0.00460 0.00512 0.00842 0.01354 2.61538 A1 1.91794 0.00112 -0.00145 0.01102 0.00950 1.92743 A2 1.90362 0.00042 -0.00292 0.00500 0.00200 1.90562 A3 1.92686 0.00088 -0.00057 0.00098 0.00041 1.92727 A4 1.88475 0.00035 -0.00036 0.01236 0.01185 1.89660 A5 1.91254 -0.00141 0.00245 -0.01313 -0.01067 1.90187 A6 1.91764 -0.00137 0.00296 -0.01594 -0.01298 1.90465 A7 1.91794 0.00112 -0.00145 0.01102 0.00950 1.92743 A8 1.90362 0.00042 -0.00292 0.00500 0.00200 1.90562 A9 1.92686 0.00088 -0.00057 0.00098 0.00041 1.92727 A10 1.88475 0.00035 -0.00036 0.01236 0.01185 1.89660 A11 1.91254 -0.00141 0.00245 -0.01313 -0.01067 1.90187 A12 1.91764 -0.00137 0.00296 -0.01594 -0.01298 1.90465 D1 3.12917 -0.00166 -0.00122 -0.08253 -0.08383 3.04534 D2 -1.09105 -0.00033 -0.00438 -0.05807 -0.06246 -1.15350 D3 1.01761 -0.00120 -0.00295 -0.07396 -0.07696 0.94065 D4 -1.09105 -0.00033 -0.00438 -0.05807 -0.06246 -1.15350 D5 0.97192 0.00101 -0.00755 -0.03361 -0.04109 0.93083 D6 3.08058 0.00013 -0.00612 -0.04951 -0.05559 3.02499 D7 1.01761 -0.00120 -0.00295 -0.07396 -0.07696 0.94065 D8 3.08058 0.00013 -0.00612 -0.04951 -0.05559 3.02499 D9 -1.09395 -0.00074 -0.00469 -0.06540 -0.07009 -1.16404 Item Value Threshold Converged? Maximum Force 0.004600 0.000450 NO RMS Force 0.001573 0.000300 NO Maximum Displacement 0.072776 0.001800 NO RMS Displacement 0.032791 0.001200 NO Predicted change in Energy=-3.190056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705374 0.272014 -0.530160 2 6 0 0.705374 -0.272014 -0.530160 3 1 0 -0.693290 1.366347 -0.480775 4 1 0 -1.209134 -0.032209 -1.456266 5 1 0 0.693290 -1.366347 -0.480775 6 1 0 1.209134 0.032209 -1.456266 7 9 0 -1.412534 -0.219432 0.553286 8 9 0 1.412534 0.219432 0.553286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512010 0.000000 3 H 1.095514 2.154745 0.000000 4 H 1.097268 2.140215 1.781470 0.000000 5 H 2.154745 1.095514 3.064347 2.520065 0.000000 6 H 2.140215 1.097268 2.520065 2.419126 1.781470 7 F 1.383998 2.379529 2.025165 2.028478 2.611359 8 F 2.379529 1.383998 2.611359 3.312819 2.025165 6 7 8 6 H 0.000000 7 F 3.312819 0.000000 8 F 2.028478 2.858954 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 -0.254423 0.711908 0.522018 2 6 0 0.254423 -0.711908 0.522018 3 1 0 -1.348719 0.726988 0.472633 4 1 0 0.062209 1.207962 1.448123 5 1 0 1.348719 -0.726988 0.472633 6 1 0 -0.062209 -1.207962 1.448123 7 9 0 0.254423 1.406653 -0.561429 8 9 0 -0.254423 -1.406653 -0.561429 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9256109 5.1027402 4.4009983 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 127.7293939748 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 Initial guess from the checkpoint file: "H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\Project\CH2FCH2F Gauche\wl4015_c2h4f2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000359 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=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) = -278.284359378 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0072 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 0.002351765 -0.000978693 -0.001235219 2 6 -0.002351765 0.000978693 -0.001235219 3 1 0.000394731 0.000566589 0.000908166 4 1 -0.000593035 -0.000271065 -0.000516852 5 1 -0.000394731 -0.000566589 0.000908166 6 1 0.000593035 0.000271065 -0.000516852 7 9 -0.000863741 -0.000537172 0.000843904 8 9 0.000863741 0.000537172 0.000843904 ------------------------------------------------------------------- Cartesian Forces: Max 0.002351765 RMS 0.000989742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001642514 RMS 0.000623765 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.89D-04 DEPred=-3.19D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 8.4853D-01 6.0802D-01 Trust test= 1.22D+00 RLast= 2.03D-01 DXMaxT set to 6.08D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00529 0.05916 0.05929 0.06272 0.06536 Eigenvalues --- 0.16000 0.16000 0.16275 0.17332 0.22397 Eigenvalues --- 0.22668 0.31612 0.31855 0.31856 0.31978 Eigenvalues --- 0.36123 0.46230 0.55021 RFO step: Lambda=-9.46518369D-05 EMin= 5.29409385D-03 Quartic linear search produced a step of 0.35332. Iteration 1 RMS(Cart)= 0.02328862 RMS(Int)= 0.00028723 Iteration 2 RMS(Cart)= 0.00028943 RMS(Int)= 0.00001304 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001304 ClnCor: largest displacement from symmetrization is 3.55D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85728 -0.00164 0.00152 -0.00694 -0.00541 2.85187 R2 2.07022 0.00061 -0.00281 0.00294 0.00013 2.07035 R3 2.07354 0.00078 -0.00216 0.00334 0.00118 2.07472 R4 2.61538 0.00129 0.00478 0.00224 0.00703 2.62241 R5 2.07022 0.00061 -0.00281 0.00294 0.00013 2.07035 R6 2.07354 0.00078 -0.00216 0.00334 0.00118 2.07472 R7 2.61538 0.00129 0.00478 0.00224 0.00703 2.62241 A1 1.92743 -0.00067 0.00336 -0.00806 -0.00472 1.92271 A2 1.90562 0.00045 0.00071 0.00382 0.00451 1.91012 A3 1.92727 0.00024 0.00015 -0.00002 0.00012 1.92739 A4 1.89660 0.00039 0.00419 0.00392 0.00808 1.90467 A5 1.90187 -0.00006 -0.00377 -0.00036 -0.00415 1.89772 A6 1.90465 -0.00036 -0.00459 0.00084 -0.00375 1.90091 A7 1.92743 -0.00067 0.00336 -0.00806 -0.00472 1.92271 A8 1.90562 0.00045 0.00071 0.00382 0.00451 1.91012 A9 1.92727 0.00024 0.00015 -0.00002 0.00012 1.92739 A10 1.89660 0.00039 0.00419 0.00392 0.00808 1.90467 A11 1.90187 -0.00006 -0.00377 -0.00036 -0.00415 1.89772 A12 1.90465 -0.00036 -0.00459 0.00084 -0.00375 1.90091 D1 3.04534 -0.00068 -0.02962 -0.02918 -0.05881 2.98653 D2 -1.15350 -0.00032 -0.02207 -0.02689 -0.04896 -1.20246 D3 0.94065 -0.00033 -0.02719 -0.02346 -0.05066 0.88999 D4 -1.15350 -0.00032 -0.02207 -0.02689 -0.04896 -1.20246 D5 0.93083 0.00004 -0.01452 -0.02460 -0.03910 0.89174 D6 3.02499 0.00003 -0.01964 -0.02117 -0.04080 2.98419 D7 0.94065 -0.00033 -0.02719 -0.02346 -0.05066 0.88999 D8 3.02499 0.00003 -0.01964 -0.02117 -0.04080 2.98419 D9 -1.16404 0.00002 -0.02476 -0.01773 -0.04250 -1.20654 Item Value Threshold Converged? Maximum Force 0.001643 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.052608 0.001800 NO RMS Displacement 0.023308 0.001200 NO Predicted change in Energy=-7.346574D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703956 0.271708 -0.532592 2 6 0 0.703956 -0.271708 -0.532592 3 1 0 -0.687056 1.364262 -0.452936 4 1 0 -1.205642 -0.013215 -1.466668 5 1 0 0.687056 -1.364262 -0.452936 6 1 0 1.205642 0.013215 -1.466668 7 9 0 -1.421556 -0.242142 0.538281 8 9 0 1.421556 0.242142 0.538281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509145 0.000000 3 H 1.095584 2.148874 0.000000 4 H 1.097893 2.141467 1.787184 0.000000 5 H 2.148874 1.095584 3.055000 2.536786 0.000000 6 H 2.141467 1.097893 2.536786 2.411429 1.787184 7 F 1.387718 2.380220 2.025472 2.029494 2.586099 8 F 2.380220 1.387718 2.586099 3.314694 2.025472 6 7 8 6 H 0.000000 7 F 3.314694 0.000000 8 F 2.029494 2.884064 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 -0.261891 0.707667 0.516673 2 6 0 0.261891 -0.707667 0.516673 3 1 0 -1.354574 0.705964 0.437017 4 1 0 0.029983 1.205342 1.450749 5 1 0 1.354574 -0.705964 0.437017 6 1 0 -0.029983 -1.205342 1.450749 7 9 0 0.261891 1.418051 -0.554200 8 9 0 -0.261891 -1.418051 -0.554200 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0829478 5.0381186 4.3785109 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 127.5352761044 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 Initial guess from the checkpoint file: "H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\Project\CH2FCH2F Gauche\wl4015_c2h4f2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000801 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=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) = -278.284441156 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0073 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 0.000165948 -0.000856118 0.000626721 2 6 -0.000165948 0.000856118 0.000626721 3 1 -0.000025237 0.000453578 0.000007552 4 1 -0.000190767 0.000142071 -0.000070508 5 1 0.000025237 -0.000453578 0.000007552 6 1 0.000190767 -0.000142071 -0.000070508 7 9 0.000287177 0.000126894 -0.000563765 8 9 -0.000287177 -0.000126894 -0.000563765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856118 RMS 0.000391326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000630267 RMS 0.000236862 Search for a local minimum. Step number 4 out of a maximum of 38 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= -8.18D-05 DEPred=-7.35D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.0226D+00 4.2909D-01 Trust test= 1.11D+00 RLast= 1.43D-01 DXMaxT set to 6.08D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00431 0.05937 0.06036 0.06253 0.06821 Eigenvalues --- 0.15972 0.16000 0.16000 0.17865 0.22411 Eigenvalues --- 0.22973 0.31688 0.31855 0.31856 0.32031 Eigenvalues --- 0.33725 0.48926 0.55021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.92152760D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10711 -0.10711 Iteration 1 RMS(Cart)= 0.00527488 RMS(Int)= 0.00001387 Iteration 2 RMS(Cart)= 0.00001427 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 ClnCor: largest displacement from symmetrization is 1.55D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85187 -0.00027 -0.00058 -0.00049 -0.00107 2.85080 R2 2.07035 0.00045 0.00001 0.00138 0.00140 2.07175 R3 2.07472 0.00011 0.00013 0.00018 0.00030 2.07502 R4 2.62241 -0.00063 0.00075 -0.00145 -0.00070 2.62171 R5 2.07035 0.00045 0.00001 0.00138 0.00140 2.07175 R6 2.07472 0.00011 0.00013 0.00018 0.00030 2.07502 R7 2.62241 -0.00063 0.00075 -0.00145 -0.00070 2.62171 A1 1.92271 0.00001 -0.00051 0.00042 -0.00009 1.92262 A2 1.91012 0.00028 0.00048 0.00136 0.00184 1.91197 A3 1.92739 -0.00005 0.00001 -0.00022 -0.00021 1.92719 A4 1.90467 -0.00016 0.00086 -0.00163 -0.00076 1.90391 A5 1.89772 0.00004 -0.00044 0.00077 0.00032 1.89804 A6 1.90091 -0.00013 -0.00040 -0.00074 -0.00114 1.89976 A7 1.92271 0.00001 -0.00051 0.00042 -0.00009 1.92262 A8 1.91012 0.00028 0.00048 0.00136 0.00184 1.91197 A9 1.92739 -0.00005 0.00001 -0.00022 -0.00021 1.92719 A10 1.90467 -0.00016 0.00086 -0.00163 -0.00076 1.90391 A11 1.89772 0.00004 -0.00044 0.00077 0.00032 1.89804 A12 1.90091 -0.00013 -0.00040 -0.00074 -0.00114 1.89976 D1 2.98653 -0.00002 -0.00630 -0.00409 -0.01038 2.97615 D2 -1.20246 -0.00004 -0.00524 -0.00498 -0.01022 -1.21268 D3 0.88999 -0.00005 -0.00543 -0.00517 -0.01060 0.87940 D4 -1.20246 -0.00004 -0.00524 -0.00498 -0.01022 -1.21268 D5 0.89174 -0.00005 -0.00419 -0.00587 -0.01006 0.88168 D6 2.98419 -0.00006 -0.00437 -0.00606 -0.01043 2.97376 D7 0.88999 -0.00005 -0.00543 -0.00517 -0.01060 0.87940 D8 2.98419 -0.00006 -0.00437 -0.00606 -0.01043 2.97376 D9 -1.20654 -0.00008 -0.00455 -0.00626 -0.01081 -1.21735 Item Value Threshold Converged? Maximum Force 0.000630 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.010447 0.001800 NO RMS Displacement 0.005275 0.001200 NO Predicted change in Energy=-4.467410D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703661 0.271689 -0.532446 2 6 0 0.703661 -0.271689 -0.532446 3 1 0 -0.686676 1.364577 -0.447408 4 1 0 -1.205434 -0.007872 -1.468282 5 1 0 0.686676 -1.364577 -0.447408 6 1 0 1.205434 0.007872 -1.468282 7 9 0 -1.422978 -0.247478 0.534221 8 9 0 1.422978 0.247478 0.534221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508580 0.000000 3 H 1.096323 2.148868 0.000000 4 H 1.098053 2.142436 1.787432 0.000000 5 H 2.148868 1.096323 3.055221 2.542225 0.000000 6 H 2.142436 1.098053 2.542225 2.410919 1.787432 7 F 1.387347 2.379277 2.025947 2.028486 2.581113 8 F 2.379277 1.387347 2.581113 3.314178 2.025947 6 7 8 6 H 0.000000 7 F 3.314178 0.000000 8 F 2.028486 2.888676 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 -0.263661 0.706708 0.514659 2 6 0 0.263661 -0.706708 0.514659 3 1 0 -1.356672 0.702165 0.429621 4 1 0 0.021594 1.205266 1.450495 5 1 0 1.356672 -0.702165 0.429621 6 1 0 -0.021594 -1.205266 1.450495 7 9 0 0.263661 1.420068 -0.552008 8 9 0 -0.263661 -1.420068 -0.552008 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1401320 5.0259872 4.3772283 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 127.5385718389 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 Initial guess from the checkpoint file: "H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\Project\CH2FCH2F Gauche\wl4015_c2h4f2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000153 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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. SCF Done: E(RB3LYP) = -278.284446523 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0073 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 -0.000208218 -0.000322008 0.000272625 2 6 0.000208218 0.000322008 0.000272625 3 1 0.000025138 0.000006298 -0.000035160 4 1 -0.000005066 0.000105578 -0.000039191 5 1 -0.000025138 -0.000006298 -0.000035160 6 1 0.000005066 -0.000105578 -0.000039191 7 9 0.000138171 0.000109501 -0.000198274 8 9 -0.000138171 -0.000109501 -0.000198274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322008 RMS 0.000159786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264784 RMS 0.000080073 Search for a local minimum. Step number 5 out of a maximum of 38 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= -5.37D-06 DEPred=-4.47D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-02 DXNew= 1.0226D+00 9.4592D-02 Trust test= 1.20D+00 RLast= 3.15D-02 DXMaxT set to 6.08D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00376 0.05936 0.06169 0.06245 0.06928 Eigenvalues --- 0.15299 0.16000 0.16000 0.18415 0.22406 Eigenvalues --- 0.23068 0.31489 0.31855 0.31856 0.32388 Eigenvalues --- 0.34033 0.45559 0.55021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.82947233D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27029 -0.28591 0.01562 Iteration 1 RMS(Cart)= 0.00157904 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 ClnCor: largest displacement from symmetrization is 3.41D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85080 0.00001 -0.00020 0.00015 -0.00006 2.85075 R2 2.07175 0.00000 0.00038 -0.00024 0.00013 2.07188 R3 2.07502 0.00001 0.00006 0.00002 0.00009 2.07511 R4 2.62171 -0.00026 -0.00030 -0.00037 -0.00067 2.62103 R5 2.07175 0.00000 0.00038 -0.00024 0.00013 2.07188 R6 2.07502 0.00001 0.00006 0.00002 0.00009 2.07511 R7 2.62171 -0.00026 -0.00030 -0.00037 -0.00067 2.62103 A1 1.92262 -0.00006 0.00005 -0.00073 -0.00068 1.92194 A2 1.91197 0.00007 0.00043 0.00035 0.00077 1.91274 A3 1.92719 0.00002 -0.00006 0.00033 0.00027 1.92746 A4 1.90391 -0.00005 -0.00033 -0.00049 -0.00082 1.90309 A5 1.89804 0.00002 0.00015 -0.00012 0.00003 1.89808 A6 1.89976 0.00001 -0.00025 0.00067 0.00042 1.90018 A7 1.92262 -0.00006 0.00005 -0.00073 -0.00068 1.92194 A8 1.91197 0.00007 0.00043 0.00035 0.00077 1.91274 A9 1.92719 0.00002 -0.00006 0.00033 0.00027 1.92746 A10 1.90391 -0.00005 -0.00033 -0.00049 -0.00082 1.90309 A11 1.89804 0.00002 0.00015 -0.00012 0.00003 1.89808 A12 1.89976 0.00001 -0.00025 0.00067 0.00042 1.90018 D1 2.97615 0.00002 -0.00189 -0.00078 -0.00267 2.97348 D2 -1.21268 -0.00003 -0.00200 -0.00162 -0.00362 -1.21630 D3 0.87940 0.00003 -0.00207 -0.00037 -0.00245 0.87695 D4 -1.21268 -0.00003 -0.00200 -0.00162 -0.00362 -1.21630 D5 0.88168 -0.00009 -0.00211 -0.00246 -0.00457 0.87711 D6 2.97376 -0.00003 -0.00218 -0.00122 -0.00340 2.97036 D7 0.87940 0.00003 -0.00207 -0.00037 -0.00245 0.87695 D8 2.97376 -0.00003 -0.00218 -0.00122 -0.00340 2.97036 D9 -1.21735 0.00003 -0.00226 0.00003 -0.00223 -1.21958 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.003497 0.001800 NO RMS Displacement 0.001579 0.001200 NO Predicted change in Energy=-6.060875D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703766 0.271375 -0.532296 2 6 0 0.703766 -0.271375 -0.532296 3 1 0 -0.686557 1.364221 -0.445862 4 1 0 -1.205370 -0.006022 -1.468920 5 1 0 0.686557 -1.364221 -0.445862 6 1 0 1.205370 0.006022 -1.468920 7 9 0 -1.423399 -0.248886 0.533163 8 9 0 1.423399 0.248886 0.533163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508550 0.000000 3 H 1.096394 2.148405 0.000000 4 H 1.098099 2.143006 1.787003 0.000000 5 H 2.148405 1.096394 3.054479 2.543765 0.000000 6 H 2.143006 1.098099 2.543765 2.410770 1.787003 7 F 1.386992 2.379189 2.025720 2.028511 2.579608 8 F 2.379189 1.386992 2.579608 3.314173 2.025720 6 7 8 6 H 0.000000 7 F 3.314173 0.000000 8 F 2.028511 2.889989 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): 17.1601672 5.0225448 4.3764896 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 127.5453124976 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 Initial guess from the checkpoint file: "H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\Project\CH2FCH2F Gauche\wl4015_c2h4f2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000090 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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. SCF Done: E(RB3LYP) = -278.284447200 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0073 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 -0.000115801 0.000020353 0.000065847 2 6 0.000115801 -0.000020353 0.000065847 3 1 0.000010328 -0.000002416 -0.000023757 4 1 0.000034648 0.000009369 0.000003018 5 1 -0.000010328 0.000002416 -0.000023757 6 1 -0.000034648 -0.000009369 0.000003018 7 9 0.000037956 0.000005250 -0.000045108 8 9 -0.000037956 -0.000005250 -0.000045108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115801 RMS 0.000044382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056035 RMS 0.000023573 Search for a local minimum. Step number 6 out of a maximum of 38 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 6 DE= -6.76D-07 DEPred=-6.06D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 9.96D-03 DXMaxT set to 6.08D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00355 0.05812 0.05933 0.06245 0.06682 Eigenvalues --- 0.16000 0.16000 0.16450 0.18419 0.22404 Eigenvalues --- 0.23121 0.31674 0.31855 0.31856 0.32569 Eigenvalues --- 0.35770 0.42359 0.55021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.49235141D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04811 -0.01502 -0.04730 0.01420 Iteration 1 RMS(Cart)= 0.00021965 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 2.47D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85075 0.00004 0.00004 0.00009 0.00013 2.85087 R2 2.07188 0.00000 0.00005 -0.00004 0.00002 2.07190 R3 2.07511 -0.00002 0.00000 -0.00004 -0.00004 2.07507 R4 2.62103 -0.00006 -0.00016 -0.00004 -0.00020 2.62084 R5 2.07188 0.00000 0.00005 -0.00004 0.00002 2.07190 R6 2.07511 -0.00002 0.00000 -0.00004 -0.00004 2.07507 R7 2.62103 -0.00006 -0.00016 -0.00004 -0.00020 2.62084 A1 1.92194 0.00000 0.00003 -0.00007 -0.00004 1.92190 A2 1.91274 -0.00003 0.00003 -0.00026 -0.00023 1.91251 A3 1.92746 -0.00002 0.00000 -0.00001 -0.00001 1.92745 A4 1.90309 0.00001 -0.00018 0.00004 -0.00014 1.90294 A5 1.89808 0.00002 0.00007 0.00020 0.00027 1.89835 A6 1.90018 0.00002 0.00004 0.00011 0.00014 1.90032 A7 1.92194 0.00000 0.00003 -0.00007 -0.00004 1.92190 A8 1.91274 -0.00003 0.00003 -0.00026 -0.00023 1.91251 A9 1.92746 -0.00002 0.00000 -0.00001 -0.00001 1.92745 A10 1.90309 0.00001 -0.00018 0.00004 -0.00014 1.90294 A11 1.89808 0.00002 0.00007 0.00020 0.00027 1.89835 A12 1.90018 0.00002 0.00004 0.00011 0.00014 1.90032 D1 2.97348 0.00002 0.00036 -0.00024 0.00012 2.97360 D2 -1.21630 0.00001 0.00018 -0.00040 -0.00022 -1.21652 D3 0.87695 0.00000 0.00025 -0.00044 -0.00019 0.87676 D4 -1.21630 0.00001 0.00018 -0.00040 -0.00022 -1.21652 D5 0.87711 -0.00001 0.00000 -0.00056 -0.00056 0.87654 D6 2.97036 -0.00001 0.00007 -0.00060 -0.00053 2.96982 D7 0.87695 0.00000 0.00025 -0.00044 -0.00019 0.87676 D8 2.97036 -0.00001 0.00007 -0.00060 -0.00053 2.96982 D9 -1.21958 -0.00002 0.00014 -0.00064 -0.00051 -1.22008 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000527 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-4.639023D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5085 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0981 -DE/DX = 0.0 ! ! R4 R(1,7) 1.387 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.0964 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0981 -DE/DX = 0.0 ! ! R7 R(2,8) 1.387 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.1192 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5919 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.4351 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0389 -DE/DX = 0.0 ! ! A5 A(3,1,7) 108.7519 -DE/DX = 0.0 ! ! A6 A(4,1,7) 108.8722 -DE/DX = 0.0 ! ! A7 A(1,2,5) 110.1192 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.5919 -DE/DX = 0.0 ! ! A9 A(1,2,8) 110.4351 -DE/DX = 0.0 ! ! A10 A(5,2,6) 109.0389 -DE/DX = 0.0 ! ! A11 A(5,2,8) 108.7519 -DE/DX = 0.0 ! ! A12 A(6,2,8) 108.8722 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 170.3678 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -69.6889 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) 50.2456 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -69.6889 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 50.2544 -DE/DX = 0.0 ! ! D6 D(4,1,2,8) 170.1889 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) 50.2456 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 170.1889 -DE/DX = 0.0 ! ! D9 D(7,1,2,8) -69.8766 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703766 0.271375 -0.532296 2 6 0 0.703766 -0.271375 -0.532296 3 1 0 -0.686557 1.364221 -0.445862 4 1 0 -1.205370 -0.006022 -1.468920 5 1 0 0.686557 -1.364221 -0.445862 6 1 0 1.205370 0.006022 -1.468920 7 9 0 -1.423399 -0.248886 0.533163 8 9 0 1.423399 0.248886 0.533163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508550 0.000000 3 H 1.096394 2.148405 0.000000 4 H 1.098099 2.143006 1.787003 0.000000 5 H 2.148405 1.096394 3.054479 2.543765 0.000000 6 H 2.143006 1.098099 2.543765 2.410770 1.787003 7 F 1.386992 2.379189 2.025720 2.028511 2.579608 8 F 2.379189 1.386992 2.579608 3.314173 2.025720 6 7 8 6 H 0.000000 7 F 3.314173 0.000000 8 F 2.028511 2.889989 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): 17.1601672 5.0225448 4.3764896 ********************************************************************** 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 -- -24.67652 -24.67652 -10.26918 -10.26893 -1.18958 Alpha occ. eigenvalues -- -1.17840 -0.76988 -0.63712 -0.51716 -0.51625 Alpha occ. eigenvalues -- -0.48682 -0.45870 -0.45272 -0.38554 -0.34266 Alpha occ. eigenvalues -- -0.34160 -0.32336 Alpha virt. eigenvalues -- 0.09450 0.11079 0.11483 0.14990 0.17048 Alpha virt. eigenvalues -- 0.17561 0.22961 0.50372 0.52198 0.53603 Alpha virt. eigenvalues -- 0.57784 0.63003 0.65091 0.76023 0.81171 Alpha virt. eigenvalues -- 0.83583 0.88340 0.92038 1.05919 1.14359 Alpha virt. eigenvalues -- 1.17386 1.18195 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 -- 1.96041 1.98411 1.98924 2.01361 2.03600 Alpha virt. eigenvalues -- 2.07855 2.09124 2.17663 2.28788 2.30439 Alpha virt. eigenvalues -- 2.43673 2.44583 2.64379 2.71974 2.73093 Alpha virt. eigenvalues -- 2.76681 2.87330 2.87997 3.04010 3.04154 Alpha virt. eigenvalues -- 3.22661 3.25192 3.37955 3.48251 4.06572 Alpha virt. eigenvalues -- 4.22521 4.45107 4.56930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.709859 0.333425 0.361783 0.333167 -0.040491 -0.036707 2 C 0.333425 4.709859 -0.040491 -0.036707 0.361783 0.333167 3 H 0.361783 -0.040491 0.645294 -0.048157 0.006960 -0.001843 4 H 0.333167 -0.036707 -0.048157 0.684942 -0.001843 0.005450 5 H -0.040491 0.361783 0.006960 -0.001843 0.645294 -0.048157 6 H -0.036707 0.333167 -0.001843 0.005450 -0.048157 0.684942 7 F 0.258318 -0.030497 -0.032693 -0.031116 -0.000478 0.002585 8 F -0.030497 0.258318 -0.000478 0.002585 -0.032693 -0.031116 7 8 1 C 0.258318 -0.030497 2 C -0.030497 0.258318 3 H -0.032693 -0.000478 4 H -0.031116 0.002585 5 H -0.000478 -0.032693 6 H 0.002585 -0.031116 7 F 9.146062 0.000267 8 F 0.000267 9.146062 Mulliken charges: 1 1 C 0.111142 2 C 0.111142 3 H 0.109626 4 H 0.091680 5 H 0.109626 6 H 0.091680 7 F -0.312448 8 F -0.312448 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312448 2 C 0.312448 7 F -0.312448 8 F -0.312448 Electronic spatial extent (au): = 283.9363 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= -21.4118 YY= -25.4124 ZZ= -21.9075 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= -6.8423 XYY= 0.0000 XXY= 0.0000 XXZ= -2.4902 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.8573 XYZ= 0.3404 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.2414 YYYY= -187.2150 ZZZZ= -68.6573 XXXY= -1.9779 XXXZ= 0.0000 YYYX= -2.0340 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -36.9393 XXZZ= -19.0726 YYZZ= -40.6080 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.3024 N-N= 1.275453124976D+02 E-N=-9.136358543985D+02 KE= 2.762793988182D+02 Symmetry A KE= 1.393766561948D+02 Symmetry B KE= 1.369027426233D+02 1|1| IMPERIAL COLLEGE-CHWS-127|FOpt|RB3LYP|6-31G(d,p)|C2H4F2|WL4015|03 -May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine||C2H4F2 optimisation||0,1|C,-0.7037655861,0.2713750731,-0.5322 956252|C,0.7037655861,-0.2713750731,-0.5322956252|H,-0.686556937,1.364 2213005,-0.4458618634|H,-1.2053699205,-0.0060216929,-1.4689202583|H,0. 686556937,-1.3642213005,-0.4458618634|H,1.2053699205,0.0060216929,-1.4 689202583|F,-1.4233993198,-0.2488857011,0.5331633269|F,1.4233993198,0. 2488857011,0.5331633269||Version=EM64W-G09RevD.01|State=1-A|HF=-278.28 44472|RMSD=2.430e-009|RMSF=4.438e-005|Dipole=0.,0.,-0.9597578|Quadrupo le=-1.8818466,1.1360919,0.7457547,-1.0146321,0.,0.|PG=C02 [X(C2H4F2)]| |@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 4 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 17:35:38 2018.