Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16064. 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 01-Mar-2019 ****************************************** %chk=C:\Users\cd1618\OneDrive - Imperial College London\cd1618PF5input.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0.1548 -0.2322 0. F 0.1548 -0.2322 1.63 F 1.7848 -0.2322 0. F -0.6602 -1.64382 0. F -0.6602 1.17942 0. F 0.1548 -0.2322 -1.63 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.63 estimate D2E/DX2 ! ! R2 R(1,3) 1.63 estimate D2E/DX2 ! ! R3 R(1,4) 1.63 estimate D2E/DX2 ! ! R4 R(1,5) 1.63 estimate D2E/DX2 ! ! R5 R(1,6) 1.63 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 90.0 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A5 A(3,1,5) 120.0 estimate D2E/DX2 ! ! A6 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,5) 120.0 estimate D2E/DX2 ! ! A8 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A9 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A10 L(2,1,6,3,-1) 180.0 estimate D2E/DX2 ! ! A11 L(2,1,6,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -90.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 90.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -90.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,6,4) 120.0 estimate D2E/DX2 ! ! D6 D(3,1,6,5) -120.0 estimate D2E/DX2 ! ! D7 D(4,1,6,5) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 33 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.154799 -0.232198 0.000000 2 9 0 0.154799 -0.232198 1.630000 3 9 0 1.784799 -0.232198 0.000000 4 9 0 -0.660201 -1.643820 0.000000 5 9 0 -0.660201 1.179423 0.000000 6 9 0 0.154799 -0.232198 -1.630000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.630000 0.000000 3 F 1.630000 2.305168 0.000000 4 F 1.630000 2.305168 2.823243 0.000000 5 F 1.630000 2.305168 2.823243 2.823243 0.000000 6 F 1.630000 3.260000 2.305168 2.305168 2.305168 6 6 F 0.000000 Stoichiometry F5P Framework group D3H[O(P),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.630000 3 9 0 0.000000 1.630000 0.000000 4 9 0 1.411621 -0.815000 0.000000 5 9 0 -1.411621 -0.815000 0.000000 6 9 0 0.000000 0.000000 -1.630000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3373644 2.8605981 2.8605981 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.3997599393 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 94 RedAO= T EigKep= 5.43D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 (A1') (E') (E') (A1') (A2") (A1') (A1') (A2") (E') (E') (A1') (A2") (E') (E') (A1') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (E') (E') (A2") (E") (E") Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E") (E") (E') (E') (A1') (A2") (E') (E') (E") (E") (A2') (E') (E') (A1") (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (A1') (E") (E") (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=12585314. 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) = -840.667083596 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (A1') (E') (E') (A2") (E') (E') (A2') (A1') (E") (E") (E') (E') (A1') (A2") (E') (E') (A2') (E") (E") (E') (E') (A2") (A1") (A1') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -77.41013 -24.76743 -24.76743 -24.76742 -24.73474 Alpha occ. eigenvalues -- -24.73474 -6.83472 -5.00051 -5.00051 -4.99794 Alpha occ. eigenvalues -- -1.30212 -1.24799 -1.24799 -1.22692 -1.19974 Alpha occ. eigenvalues -- -0.71385 -0.59566 -0.59566 -0.58768 -0.51579 Alpha occ. eigenvalues -- -0.51579 -0.49895 -0.49895 -0.48828 -0.46608 Alpha occ. eigenvalues -- -0.45326 -0.43916 -0.43916 -0.41873 -0.41873 Alpha virt. eigenvalues -- -0.05045 0.04505 0.04505 0.16354 0.21185 Alpha virt. eigenvalues -- 0.27577 0.27577 0.30796 0.51902 0.51902 Alpha virt. eigenvalues -- 0.71642 0.71642 0.88153 1.07734 1.07734 Alpha virt. eigenvalues -- 1.08602 1.10153 1.10153 1.14544 1.15307 Alpha virt. eigenvalues -- 1.15307 1.15871 1.16059 1.32954 1.32954 Alpha virt. eigenvalues -- 1.37397 1.37397 1.41841 1.46248 1.55792 Alpha virt. eigenvalues -- 1.55792 1.70255 1.71890 1.71890 1.74646 Alpha virt. eigenvalues -- 1.74646 1.76608 1.77221 1.79818 1.79968 Alpha virt. eigenvalues -- 1.79968 1.81476 1.81476 1.93670 1.94537 Alpha virt. eigenvalues -- 1.94537 1.95331 1.97942 1.97942 2.09384 Alpha virt. eigenvalues -- 2.09384 2.11447 2.11447 2.43099 2.56081 Alpha virt. eigenvalues -- 2.76326 2.76326 2.88541 3.65718 3.86406 Alpha virt. eigenvalues -- 4.02218 4.02218 4.56246 4.60978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.043965 0.288110 0.290811 0.290811 0.290811 0.288110 2 F 0.288110 9.119533 -0.027920 -0.027920 -0.027920 -0.000264 3 F 0.290811 -0.027920 9.059633 -0.003945 -0.003945 -0.027920 4 F 0.290811 -0.027920 -0.003945 9.059633 -0.003945 -0.027920 5 F 0.290811 -0.027920 -0.003945 -0.003945 9.059633 -0.027920 6 F 0.288110 -0.000264 -0.027920 -0.027920 -0.027920 9.119533 Mulliken charges: 1 1 P 1.507381 2 F -0.323618 3 F -0.286715 4 F -0.286715 5 F -0.286715 6 F -0.323618 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.507381 2 F -0.323618 3 F -0.286715 4 F -0.286715 5 F -0.286715 6 F -0.323618 Electronic spatial extent (au): = 510.3054 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4254 YY= -36.4254 ZZ= -39.2540 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9429 YY= 0.9429 ZZ= -1.8857 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.4724 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.4724 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.5767 YYYY= -138.5767 ZZZZ= -183.8412 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -46.1922 XXZZ= -52.1978 YYZZ= -52.1978 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.893997599393D+02 E-N=-2.777932805948D+03 KE= 8.352581355385D+02 Symmetry A1 KE= 5.496298655478D+02 Symmetry A2 KE= 1.272632036360D+01 Symmetry B1 KE= 1.363731248219D+02 Symmetry B2 KE= 1.365288248053D+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 15 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.027205134 3 9 -0.041090047 0.000000000 0.000000000 4 9 0.020545024 0.035585025 0.000000000 5 9 0.020545024 -0.035585025 0.000000000 6 9 0.000000000 0.000000000 0.027205134 ------------------------------------------------------------------- Cartesian Forces: Max 0.041090047 RMS 0.019069194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041090047 RMS 0.016869595 Search for a local minimum. Step number 1 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.07490 0.09344 0.11580 0.13876 0.13876 Eigenvalues --- 0.18459 0.21931 0.45828 0.45828 0.45828 Eigenvalues --- 0.45828 0.45828 RFO step: Lambda=-1.38630846D-02 EMin= 7.48967754D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03572954 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08025 -0.02721 0.00000 -0.05762 -0.05762 3.02263 R2 3.08025 -0.04109 0.00000 -0.08703 -0.08703 2.99323 R3 3.08025 -0.04109 0.00000 -0.08703 -0.08703 2.99323 R4 3.08025 -0.04109 0.00000 -0.08703 -0.08703 2.99323 R5 3.08025 -0.02721 0.00000 -0.05762 -0.05762 3.02263 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.041090 0.000450 NO RMS Force 0.016870 0.000300 NO Maximum Displacement 0.087028 0.001800 NO RMS Displacement 0.035730 0.001200 NO Predicted change in Energy=-7.135065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.154799 -0.232198 0.000000 2 9 0 0.154799 -0.232198 1.599509 3 9 0 1.738745 -0.232198 0.000000 4 9 0 -0.637175 -1.603936 0.000000 5 9 0 -0.637175 1.139540 0.000000 6 9 0 0.154799 -0.232198 -1.599509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.599509 0.000000 3 F 1.583947 2.251070 0.000000 4 F 1.583947 2.251070 2.743476 0.000000 5 F 1.583947 2.251070 2.743476 2.743476 0.000000 6 F 1.599509 3.199018 2.251070 2.251070 2.251070 6 6 F 0.000000 Stoichiometry F5P Framework group D3H[O(P),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.599509 3 9 0 0.000000 1.583947 0.000000 4 9 0 1.371738 -0.791973 0.000000 5 9 0 -1.371738 -0.791973 0.000000 6 9 0 0.000000 0.000000 -1.599509 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5342535 2.9955595 2.9955595 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 399.1496969854 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 94 RedAO= T EigKep= 5.20D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "C:\Users\cd1618\OneDrive - Imperial College London\cd1618PF5input.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") 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) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?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) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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=12585314. 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) = -840.675870152 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0060 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 15 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.003561612 3 9 -0.010879928 0.000000000 0.000000000 4 9 0.005439964 0.009422294 0.000000000 5 9 0.005439964 -0.009422294 0.000000000 6 9 0.000000000 0.000000000 0.003561612 ------------------------------------------------------------------- Cartesian Forces: Max 0.010879928 RMS 0.004597636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010879928 RMS 0.004067307 Search for a local minimum. Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.79D-03 DEPred=-7.14D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 5.0454D-01 5.1406D-01 Trust test= 1.23D+00 RLast= 1.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07490 0.09344 0.11580 0.13876 0.13876 Eigenvalues --- 0.18459 0.21931 0.35479 0.45828 0.45828 Eigenvalues --- 0.45828 0.46685 RFO step: Lambda=-7.13281371D-05 EMin= 7.48967754D-02 Quartic linear search produced a step of 0.26203. Iteration 1 RMS(Cart)= 0.00990011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.85D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02263 -0.00356 -0.01510 0.00745 -0.00765 3.01499 R2 2.99323 -0.01088 -0.02280 -0.00389 -0.02669 2.96653 R3 2.99323 -0.01088 -0.02280 -0.00389 -0.02669 2.96653 R4 2.99323 -0.01088 -0.02280 -0.00389 -0.02669 2.96653 R5 3.02263 -0.00356 -0.01510 0.00745 -0.00765 3.01499 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.010880 0.000450 NO RMS Force 0.004067 0.000300 NO Maximum Displacement 0.026692 0.001800 NO RMS Displacement 0.009900 0.001200 NO Predicted change in Energy=-5.257255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.154799 -0.232198 0.000000 2 9 0 0.154799 -0.232198 1.595463 3 9 0 1.724621 -0.232198 0.000000 4 9 0 -0.630112 -1.591704 0.000000 5 9 0 -0.630112 1.127308 0.000000 6 9 0 0.154799 -0.232198 -1.595463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.595463 0.000000 3 F 1.569822 2.238268 0.000000 4 F 1.569822 2.238268 2.719011 0.000000 5 F 1.569822 2.238268 2.719011 2.719011 0.000000 6 F 1.595463 3.190926 2.238268 2.238268 2.238268 6 6 F 0.000000 Stoichiometry F5P Framework group D3H[O(P),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.595463 3 9 0 0.000000 1.569822 0.000000 4 9 0 1.359506 -0.784911 0.000000 5 9 0 -1.359506 -0.784911 0.000000 6 9 0 0.000000 0.000000 -1.595463 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5981400 3.0271498 3.0271498 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 401.7027930409 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 94 RedAO= T EigKep= 5.09D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "C:\Users\cd1618\OneDrive - Imperial College London\cd1618PF5input.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") 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) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?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) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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=12585314. 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) = -840.676342890 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0059 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 15 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.000997340 3 9 -0.000288129 0.000000000 0.000000000 4 9 0.000144065 0.000249527 0.000000000 5 9 0.000144065 -0.000249527 0.000000000 6 9 0.000000000 0.000000000 -0.000997340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000997340 RMS 0.000352643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000997340 RMS 0.000311966 Search for a local minimum. Step number 3 out of a maximum of 33 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= -4.73D-04 DEPred=-5.26D-04 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 4.75D-02 DXNew= 8.4853D-01 1.4244D-01 Trust test= 8.99D-01 RLast= 4.75D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07490 0.09344 0.11580 0.13876 0.13876 Eigenvalues --- 0.18459 0.21931 0.38553 0.45828 0.45828 Eigenvalues --- 0.45828 0.49764 RFO step: Lambda=-4.80212687D-06 EMin= 7.48967754D-02 Quartic linear search produced a step of 0.00820. Iteration 1 RMS(Cart)= 0.00068311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.57D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01499 0.00100 -0.00006 0.00214 0.00208 3.01707 R2 2.96653 -0.00029 -0.00022 -0.00061 -0.00083 2.96570 R3 2.96653 -0.00029 -0.00022 -0.00061 -0.00083 2.96570 R4 2.96653 -0.00029 -0.00022 -0.00061 -0.00083 2.96570 R5 3.01499 0.00100 -0.00006 0.00214 0.00208 3.01707 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000997 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.002079 0.001800 NO RMS Displacement 0.000683 0.001200 YES Predicted change in Energy=-2.436534D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.154799 -0.232198 0.000000 2 9 0 0.154799 -0.232198 1.596564 3 9 0 1.724180 -0.232198 0.000000 4 9 0 -0.629892 -1.591322 0.000000 5 9 0 -0.629892 1.126926 0.000000 6 9 0 0.154799 -0.232198 -1.596564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.596564 0.000000 3 F 1.569381 2.238743 0.000000 4 F 1.569381 2.238743 2.718247 0.000000 5 F 1.569381 2.238743 2.718247 2.718247 0.000000 6 F 1.596564 3.193127 2.238743 2.238743 2.238743 6 6 F 0.000000 Stoichiometry F5P Framework group D3H[O(P),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.596564 3 9 0 0.000000 1.569381 0.000000 4 9 0 1.359124 -0.784690 0.000000 5 9 0 -1.359124 -0.784690 0.000000 6 9 0 0.000000 0.000000 -1.596564 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6001627 3.0254462 3.0254462 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 401.6590761729 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 94 RedAO= T EigKep= 5.09D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "C:\Users\cd1618\OneDrive - Imperial College London\cd1618PF5input.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") 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) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?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) Keep R1 ints in memory in symmetry-blocked form, NReq=12585314. 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) = -840.676346008 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0059 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 15 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.000298959 3 9 -0.000051279 0.000000000 0.000000000 4 9 0.000025639 0.000044409 0.000000000 5 9 0.000025639 -0.000044409 0.000000000 6 9 0.000000000 0.000000000 -0.000298959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298959 RMS 0.000101828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298959 RMS 0.000090082 Search for a local minimum. Step number 4 out of a maximum of 33 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= -3.12D-06 DEPred=-2.44D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-03 DXNew= 8.4853D-01 9.8282D-03 Trust test= 1.28D+00 RLast= 3.28D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.07490 0.09344 0.11580 0.13876 0.13876 Eigenvalues --- 0.18459 0.21931 0.32183 0.43092 0.45828 Eigenvalues --- 0.45828 0.45828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.20845368D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39224 -0.39224 Iteration 1 RMS(Cart)= 0.00026837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.14D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01707 0.00030 0.00082 0.00005 0.00087 3.01793 R2 2.96570 -0.00005 -0.00033 0.00010 -0.00023 2.96547 R3 2.96570 -0.00005 -0.00033 0.00010 -0.00023 2.96547 R4 2.96570 -0.00005 -0.00033 0.00010 -0.00023 2.96547 R5 3.01707 0.00030 0.00082 0.00005 0.00087 3.01793 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.000867 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-2.765724D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5966 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.5694 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.5694 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.5694 -DE/DX = -0.0001 ! ! R5 R(1,6) 1.5966 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 90.0 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! A5 A(3,1,5) 120.0 -DE/DX = 0.0 ! ! A6 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,5) 120.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A10 L(2,1,6,3,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(2,1,6,3,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -90.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 90.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -90.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,6,4) 120.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -120.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.154799 -0.232198 0.000000 2 9 0 0.154799 -0.232198 1.596564 3 9 0 1.724180 -0.232198 0.000000 4 9 0 -0.629892 -1.591322 0.000000 5 9 0 -0.629892 1.126926 0.000000 6 9 0 0.154799 -0.232198 -1.596564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.596564 0.000000 3 F 1.569381 2.238743 0.000000 4 F 1.569381 2.238743 2.718247 0.000000 5 F 1.569381 2.238743 2.718247 2.718247 0.000000 6 F 1.596564 3.193127 2.238743 2.238743 2.238743 6 6 F 0.000000 Stoichiometry F5P Framework group D3H[O(P),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.596564 3 9 0 0.000000 1.569381 0.000000 4 9 0 1.359124 -0.784690 0.000000 5 9 0 -1.359124 -0.784690 0.000000 6 9 0 0.000000 0.000000 -1.596564 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6001627 3.0254462 3.0254462 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (A2') (E") (E") (E') (E') (A1') (A2") (E') (E') (A2') (E") (E") (A2") (E') (E') (A1") (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (E") (E") (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -77.39368 -24.76821 -24.76821 -24.76821 -24.72493 Alpha occ. eigenvalues -- -24.72493 -6.82234 -4.98801 -4.98801 -4.98521 Alpha occ. eigenvalues -- -1.32545 -1.26548 -1.26548 -1.22983 -1.20051 Alpha occ. eigenvalues -- -0.71244 -0.60725 -0.60725 -0.59314 -0.52784 Alpha occ. eigenvalues -- -0.52784 -0.51177 -0.51177 -0.48990 -0.47310 Alpha occ. eigenvalues -- -0.45487 -0.43685 -0.43685 -0.41452 -0.41452 Alpha virt. eigenvalues -- 0.00039 0.07973 0.07973 0.19041 0.21971 Alpha virt. eigenvalues -- 0.28399 0.28399 0.32709 0.54215 0.54215 Alpha virt. eigenvalues -- 0.77359 0.77359 0.91181 1.07019 1.07019 Alpha virt. eigenvalues -- 1.11002 1.11002 1.11659 1.14513 1.14513 Alpha virt. eigenvalues -- 1.14852 1.16070 1.17248 1.33768 1.33768 Alpha virt. eigenvalues -- 1.38443 1.38443 1.40043 1.47946 1.54589 Alpha virt. eigenvalues -- 1.54589 1.69093 1.69723 1.69723 1.73388 Alpha virt. eigenvalues -- 1.74497 1.74497 1.76204 1.80618 1.80618 Alpha virt. eigenvalues -- 1.82347 1.82347 1.82785 1.97084 1.99631 Alpha virt. eigenvalues -- 1.99631 2.00057 2.03972 2.03972 2.13293 Alpha virt. eigenvalues -- 2.13293 2.18406 2.18406 2.58434 2.64934 Alpha virt. eigenvalues -- 2.89965 2.89965 2.95039 3.64128 3.92467 Alpha virt. eigenvalues -- 4.11504 4.11504 4.61612 4.75967 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 11.980336 0.307775 0.317310 0.317310 0.317310 0.307775 2 F 0.307775 9.120188 -0.034938 -0.034938 -0.034938 -0.000420 3 F 0.317310 -0.034938 9.030659 -0.004592 -0.004592 -0.034938 4 F 0.317310 -0.034938 -0.004592 9.030659 -0.004592 -0.034938 5 F 0.317310 -0.034938 -0.004592 -0.004592 9.030659 -0.034938 6 F 0.307775 -0.000420 -0.034938 -0.034938 -0.034938 9.120188 Mulliken charges: 1 1 P 1.452185 2 F -0.322730 3 F -0.268909 4 F -0.268909 5 F -0.268909 6 F -0.322730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.452185 2 F -0.322730 3 F -0.268909 4 F -0.268909 5 F -0.268909 6 F -0.322730 Electronic spatial extent (au): = 483.9244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9303 YY= -35.9303 ZZ= -39.2400 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1032 YY= 1.1032 ZZ= -2.2065 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.2504 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.2504 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.1845 YYYY= -129.1845 ZZZZ= -178.3990 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.0615 XXZZ= -49.6292 YYZZ= -49.6292 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.016590761729D+02 E-N=-2.802819336183D+03 KE= 8.357781135781D+02 Symmetry A1 KE= 5.499009702587D+02 Symmetry A2 KE= 1.273255297973D+01 Symmetry B1 KE= 1.365133876938D+02 Symmetry B2 KE= 1.366312026459D+02 1|1| IMPERIAL COLLEGE-SKLB-L1WOLF-004|FOpt|RB3LYP|6-31G(d,p)|F5P1|CD16 18|01-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine||Title Card Required||0,1|P,0.15479876,-0.23219814,0 .|F,0.15479876,-0.23219814,1.5965636197|F,1.7241796321,-0.2321981409,0 .|F,-0.6298916768,-1.591321843,0.|F,-0.6298916753,1.1269255639,0.|F,0. 15479876,-0.23219814,-1.5965636197||Version=EM64W-G09RevD.01|State=1-A 1'|HF=-840.676346|RMSD=4.371e-009|RMSF=1.018e-004|Dipole=0.,0.,0.|Quad rupole=0.8202217,0.8202217,-1.6404434,0.,0.,0.|PG=D03H [O(P1),C3(F1.F1 ),3C2(F1)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 01 00:29:24 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "C:\Users\cd1618\OneDrive - Imperial College London\cd1618PF5input.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.15479876,-0.23219814,0. F,0,0.15479876,-0.23219814,1.5965636197 F,0,1.7241796321,-0.2321981409,0. F,0,-0.6298916768,-1.591321843,0. F,0,-0.6298916753,1.1269255639,0. F,0,0.15479876,-0.23219814,-1.5965636197 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5966 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5694 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5694 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5694 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.5966 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 90.0 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 120.0 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 90.0 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 120.0 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 90.0 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 90.0 calculate D2E/DX2 analytically ! ! A10 L(2,1,6,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A11 L(2,1,6,3,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 90.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -90.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,6,4) 120.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -120.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,6,5) 120.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 15 0 0.154799 -0.232198 0.000000 2 9 0 0.154799 -0.232198 1.596564 3 9 0 1.724180 -0.232198 0.000000 4 9 0 -0.629892 -1.591322 0.000000 5 9 0 -0.629892 1.126926 0.000000 6 9 0 0.154799 -0.232198 -1.596564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.596564 0.000000 3 F 1.569381 2.238743 0.000000 4 F 1.569381 2.238743 2.718247 0.000000 5 F 1.569381 2.238743 2.718247 2.718247 0.000000 6 F 1.596564 3.193127 2.238743 2.238743 2.238743 6 6 F 0.000000 Stoichiometry F5P Framework group D3H[O(P),C3(F.F),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.596564 3 9 0 0.000000 1.569381 0.000000 4 9 0 1.359124 -0.784690 0.000000 5 9 0 -1.359124 -0.784690 0.000000 6 9 0 0.000000 0.000000 -1.596564 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6001627 3.0254462 3.0254462 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 401.6590761729 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 94 RedAO= T EigKep= 5.09D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "C:\Users\cd1618\OneDrive - Imperial College London\cd1618PF5input.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (A2') (E") (E") (E') (E') (A1') (A2") (E') (E') (A2') (E") (E") (A2") (E') (E') (A1") (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (E") (E") (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=12585314. 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) = -840.676346008 A.U. after 1 cycles NFock= 1 Conv=0.89D-09 -V/T= 2.0059 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 94 NBasis= 94 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 94 NOA= 30 NOB= 30 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=12541674. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.60D-14 8.33D-09 XBig12= 8.92D+00 1.38D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.60D-14 8.33D-09 XBig12= 1.55D+00 3.74D-01. 12 vectors produced by pass 2 Test12= 1.60D-14 8.33D-09 XBig12= 6.27D-02 1.10D-01. 12 vectors produced by pass 3 Test12= 1.60D-14 8.33D-09 XBig12= 1.20D-03 1.14D-02. 12 vectors produced by pass 4 Test12= 1.60D-14 8.33D-09 XBig12= 2.73D-06 5.37D-04. 12 vectors produced by pass 5 Test12= 1.60D-14 8.33D-09 XBig12= 3.88D-09 1.54D-05. 8 vectors produced by pass 6 Test12= 1.60D-14 8.33D-09 XBig12= 1.10D-11 1.04D-06. 5 vectors produced by pass 7 Test12= 1.60D-14 8.33D-09 XBig12= 2.29D-14 5.65D-08. InvSVY: IOpt=1 It= 1 EMax= 3.32D-16 Solved reduced A of dimension 85 with 12 vectors. Isotropic polarizability for W= 0.000000 20.06 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 (A1') (E') (E') (A1') (A2") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (A2') (E") (E") (E') (E') (A1') (A2") (E') (E') (A2') (E") (E") (A2") (E') (E') (A1") (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (E") (E") (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -77.39368 -24.76821 -24.76821 -24.76821 -24.72493 Alpha occ. eigenvalues -- -24.72493 -6.82234 -4.98801 -4.98801 -4.98521 Alpha occ. eigenvalues -- -1.32545 -1.26548 -1.26548 -1.22983 -1.20051 Alpha occ. eigenvalues -- -0.71244 -0.60725 -0.60725 -0.59314 -0.52784 Alpha occ. eigenvalues -- -0.52784 -0.51177 -0.51177 -0.48990 -0.47310 Alpha occ. eigenvalues -- -0.45487 -0.43685 -0.43685 -0.41452 -0.41452 Alpha virt. eigenvalues -- 0.00039 0.07973 0.07973 0.19041 0.21971 Alpha virt. eigenvalues -- 0.28399 0.28399 0.32709 0.54215 0.54215 Alpha virt. eigenvalues -- 0.77359 0.77359 0.91181 1.07019 1.07019 Alpha virt. eigenvalues -- 1.11002 1.11002 1.11659 1.14513 1.14513 Alpha virt. eigenvalues -- 1.14852 1.16070 1.17248 1.33768 1.33768 Alpha virt. eigenvalues -- 1.38443 1.38443 1.40043 1.47946 1.54589 Alpha virt. eigenvalues -- 1.54589 1.69093 1.69723 1.69723 1.73388 Alpha virt. eigenvalues -- 1.74497 1.74497 1.76204 1.80618 1.80618 Alpha virt. eigenvalues -- 1.82347 1.82347 1.82785 1.97084 1.99631 Alpha virt. eigenvalues -- 1.99631 2.00057 2.03972 2.03972 2.13293 Alpha virt. eigenvalues -- 2.13293 2.18406 2.18406 2.58434 2.64934 Alpha virt. eigenvalues -- 2.89965 2.89965 2.95039 3.64128 3.92467 Alpha virt. eigenvalues -- 4.11504 4.11504 4.61612 4.75967 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 11.980336 0.307775 0.317310 0.317310 0.317310 0.307775 2 F 0.307775 9.120188 -0.034938 -0.034938 -0.034938 -0.000420 3 F 0.317310 -0.034938 9.030659 -0.004592 -0.004592 -0.034938 4 F 0.317310 -0.034938 -0.004592 9.030659 -0.004592 -0.034938 5 F 0.317310 -0.034938 -0.004592 -0.004592 9.030659 -0.034938 6 F 0.307775 -0.000420 -0.034938 -0.034938 -0.034938 9.120188 Mulliken charges: 1 1 P 1.452185 2 F -0.322729 3 F -0.268909 4 F -0.268909 5 F -0.268909 6 F -0.322729 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.452185 2 F -0.322729 3 F -0.268909 4 F -0.268909 5 F -0.268909 6 F -0.322729 APT charges: 1 1 P 2.744163 2 F -0.562851 3 F -0.539485 4 F -0.539487 5 F -0.539487 6 F -0.562851 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.744163 2 F -0.562851 3 F -0.539485 4 F -0.539487 5 F -0.539487 6 F -0.562851 Electronic spatial extent (au): = 483.9244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9303 YY= -35.9303 ZZ= -39.2400 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1032 YY= 1.1032 ZZ= -2.2065 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.2504 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.2504 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.1845 YYYY= -129.1845 ZZZZ= -178.3990 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.0615 XXZZ= -49.6292 YYZZ= -49.6292 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.016590761729D+02 E-N=-2.802819336681D+03 KE= 8.357781136765D+02 Symmetry A1 KE= 5.499009703277D+02 Symmetry A2 KE= 1.273255296055D+01 Symmetry B1 KE= 1.365133878105D+02 Symmetry B2 KE= 1.366312025777D+02 Exact polarizability: 19.843 0.000 19.844 0.000 0.000 20.482 Approx polarizability: 27.323 0.000 27.323 0.000 0.000 27.557 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 --- -8.3891 -8.3561 -0.0313 -0.0020 0.0042 2.9272 Low frequencies --- 172.3212 172.3213 478.0949 Diagonal vibrational polarizability: 10.4617253 10.4619146 14.1391467 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 E' E' E" Frequencies -- 172.3212 172.3213 478.0948 Red. masses -- 19.0269 19.0269 18.9984 Frc consts -- 0.3329 0.3329 2.5586 IR Inten -- 0.0345 0.0344 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.05 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.39 0.00 -0.39 0.00 0.00 0.00 0.46 0.00 3 9 0.00 0.09 0.00 0.67 0.00 0.00 0.00 0.00 0.62 4 9 -0.33 -0.48 0.00 0.10 0.33 0.00 0.00 0.00 -0.31 5 9 0.33 -0.48 0.00 0.10 -0.33 0.00 0.00 0.00 -0.31 6 9 0.00 0.39 0.00 -0.39 0.00 0.00 0.00 -0.46 0.00 4 5 6 E" E' E' Frequencies -- 478.0952 503.1087 503.1092 Red. masses -- 18.9984 20.6729 20.6729 Frc consts -- 2.5586 3.0830 3.0830 IR Inten -- 0.0000 37.8993 37.8988 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.37 0.00 0.37 0.00 0.00 2 9 0.46 0.00 0.00 0.00 -0.46 0.00 -0.46 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.47 0.00 -0.26 0.00 0.00 4 9 0.00 0.00 0.54 -0.32 -0.08 0.00 0.29 -0.32 0.00 5 9 0.00 0.00 -0.54 0.32 -0.08 0.00 0.29 0.32 0.00 6 9 -0.46 0.00 0.00 0.00 -0.46 0.00 -0.46 0.00 0.00 7 8 9 A2" A1' A1' Frequencies -- 544.0801 668.9281 783.7935 Red. masses -- 20.3763 18.9984 18.9984 Frc consts -- 3.5539 5.0087 6.8766 IR Inten -- 47.3559 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.34 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.39 0.00 0.00 0.57 0.00 0.00 0.41 3 9 0.00 0.00 -0.44 0.00 -0.34 0.00 0.00 0.47 0.00 4 9 0.00 0.00 -0.44 -0.29 0.17 0.00 0.41 -0.23 0.00 5 9 0.00 0.00 -0.44 0.29 0.17 0.00 -0.41 -0.23 0.00 6 9 0.00 0.00 0.39 0.00 0.00 -0.57 0.00 0.00 -0.41 10 11 12 A2" E' E' Frequencies -- 996.8335 1020.4770 1020.4776 Red. masses -- 24.4805 24.0202 24.0202 Frc consts -- 14.3323 14.7378 14.7379 IR Inten -- 363.1157 247.7084 247.7042 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.68 0.00 0.65 0.00 0.65 0.00 0.00 2 9 0.00 0.00 -0.52 0.00 -0.02 0.00 -0.02 0.00 0.00 3 9 0.00 0.00 -0.02 0.00 -0.62 0.00 -0.05 0.00 0.00 4 9 0.00 0.00 -0.02 0.24 -0.19 0.00 -0.48 0.24 0.00 5 9 0.00 0.00 -0.02 -0.24 -0.19 0.00 -0.48 -0.24 0.00 6 9 0.00 0.00 -0.52 0.00 -0.02 0.00 -0.02 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 9 and mass 18.99840 Atom 6 has atomic number 9 and mass 18.99840 Molecular mass: 125.96578 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 501.29434 596.52068 596.52068 X 0.00000 0.38268 0.92388 Y 0.00000 0.92388 -0.38268 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17278 0.14520 0.14520 Rotational constants (GHZ): 3.60016 3.02545 3.02545 Zero-point vibrational energy 43912.8 (Joules/Mol) 10.49540 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 247.93 247.93 687.87 687.87 723.86 (Kelvin) 723.86 782.81 962.44 1127.70 1434.22 1468.24 1468.24 Zero-point correction= 0.016725 (Hartree/Particle) Thermal correction to Energy= 0.022202 Thermal correction to Enthalpy= 0.023146 Thermal correction to Gibbs Free Energy= -0.011285 Sum of electronic and zero-point Energies= -840.659621 Sum of electronic and thermal Energies= -840.654144 Sum of electronic and thermal Enthalpies= -840.653200 Sum of electronic and thermal Free Energies= -840.687631 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.932 18.610 72.467 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.406 Rotational 0.889 2.981 23.120 Vibrational 12.154 12.648 8.941 Vibration 1 0.626 1.877 2.410 Vibration 2 0.626 1.877 2.410 Vibration 3 0.835 1.299 0.715 Vibration 4 0.835 1.299 0.715 Vibration 5 0.858 1.243 0.650 Vibration 6 0.858 1.243 0.650 Vibration 7 0.899 1.153 0.557 Q Log10(Q) Ln(Q) Total Bot 0.155200D+06 5.190891 11.952468 Total V=0 0.765710D+13 12.884065 29.666655 Vib (Bot) 0.110838D-06 -6.955310 -16.015193 Vib (Bot) 1 0.116859D+01 0.067661 0.155796 Vib (Bot) 2 0.116859D+01 0.067661 0.155796 Vib (Bot) 3 0.350390D+00 -0.455448 -1.048709 Vib (Bot) 4 0.350390D+00 -0.455449 -1.048710 Vib (Bot) 5 0.325773D+00 -0.487085 -1.121555 Vib (Bot) 6 0.325772D+00 -0.487086 -1.121556 Vib (Bot) 7 0.290073D+00 -0.537493 -1.237623 Vib (V=0) 0.546844D+01 0.737863 1.698993 Vib (V=0) 1 0.177106D+01 0.248234 0.571579 Vib (V=0) 2 0.177106D+01 0.248234 0.571579 Vib (V=0) 3 0.111055D+01 0.045539 0.104857 Vib (V=0) 4 0.111055D+01 0.045539 0.104857 Vib (V=0) 5 0.109676D+01 0.040113 0.092365 Vib (V=0) 6 0.109676D+01 0.040113 0.092364 Vib (V=0) 7 0.107805D+01 0.032639 0.075154 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.555692D+08 7.744834 17.833139 Rotational 0.251981D+05 4.401367 10.134522 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.000298954 3 9 -0.000051260 0.000000000 0.000000000 4 9 0.000025630 0.000044393 0.000000000 5 9 0.000025630 -0.000044393 0.000000000 6 9 0.000000000 0.000000000 -0.000298954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298954 RMS 0.000101825 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000298954 RMS 0.000090080 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 --- 0.03213 0.03305 0.09433 0.13983 0.18103 Eigenvalues --- 0.29042 0.32171 0.35384 0.38249 0.42333 Eigenvalues --- 0.42334 0.44168 Angle between quadratic step and forces= 6.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01707 0.00030 0.00000 0.00087 0.00087 3.01794 R2 2.96570 -0.00005 0.00000 -0.00023 -0.00023 2.96547 R3 2.96570 -0.00005 0.00000 -0.00023 -0.00023 2.96547 R4 2.96570 -0.00005 0.00000 -0.00023 -0.00023 2.96547 R5 3.01707 0.00030 0.00000 0.00087 0.00087 3.01794 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.000868 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-2.770923D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5966 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.5694 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.5694 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.5694 -DE/DX = -0.0001 ! ! R5 R(1,6) 1.5966 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 90.0 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! A5 A(3,1,5) 120.0 -DE/DX = 0.0 ! ! A6 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,5) 120.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A10 L(2,1,6,3,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(2,1,6,3,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -90.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 90.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -90.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,6,4) 120.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -120.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKLB-L1WOLF-004|Freq|RB3LYP|6-31G(d,p)|F5P1|CD16 18|01-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3L YP/6-31G(d,p) Freq||Title Card Required||0,1|P,0.15479876,-0.23219814, 0.|F,0.15479876,-0.23219814,1.5965636197|F,1.7241796321,-0.2321981409, 0.|F,-0.6298916768,-1.591321843,0.|F,-0.6298916753,1.1269255639,0.|F,0 .15479876,-0.23219814,-1.5965636197||Version=EM64W-G09RevD.01|State=1- A1'|HF=-840.676346|RMSD=8.950e-010|RMSF=1.018e-004|ZeroPoint=0.0167255 |Thermal=0.022202|Dipole=0.,0.,0.|DipoleDeriv=2.5672646,0.,0.,0.,2.567 2392,0.,0.,0.,3.0979861,-0.414197,0.,0.0000146,0.,-0.4142009,0.,-0.000 0285,0.,-0.8601538,-0.8197188,0.,0.,0.,-0.3395014,0.,0.,0.,-0.4592346, -0.4595659,-0.2079392,0.,-0.2079462,-0.6996662,0.,0.,0.,-0.4592283,-0. 4595659,0.2079392,0.,0.2079462,-0.6996662,0.,0.,0.,-0.4592283,-0.41419 7,0.,-0.0000146,0.,-0.4142009,0.,0.0000285,0.,-0.8601538|Polar=19.8436 961,0.,19.8433933,0.,0.,20.4818989|PG=D03H [O(P1),C3(F1.F1),3C2(F1)]|N Imag=0||0.72235171,0.,0.72235300,0.,0.,0.73531724,-0.06078431,0.,0.000 00084,0.07346959,0.,-0.06078484,0.,0.,0.07347016,-0.00000464,0.,-0.275 63504,-0.00000015,0.,0.36096478,-0.33901025,0.,0.,-0.02688553,0.,0.023 23640,0.39792800,0.,-0.06150905,0.,0.,0.01542863,0.,0.,0.02296101,0.,0 .,-0.06134914,0.04684121,0.,-0.02784885,0.,0.,0.10256061,-0.13088538,- 0.12016199,0.,0.00485007,-0.01832259,-0.01161712,-0.00257343,-0.011032 80,0.,0.11670275,-0.12016231,-0.26963604,0.,-0.01832256,-0.01630701,-0 .02012157,-0.00008510,0.00384548,0.,0.16236547,0.30418625,0.,0.,-0.061 34908,-0.02342066,-0.04056570,-0.02784895,0.,0.,0.00724312,0.,0.,0.102 56061,-0.13088538,0.12016199,0.,0.00485007,0.01832259,-0.01161712,-0.0 0257343,0.01103280,0.,0.00705494,-0.00547385,0.,0.11670275,0.12016231, -0.26963605,0.,0.01832256,-0.01630701,0.02012157,0.00008510,0.00384548 ,0.,0.00547385,-0.00578289,0.,-0.16236547,0.30418625,0.,0.,-0.06134908 ,-0.02342066,0.04056570,-0.02784895,0.,0.,0.00724312,0.,0.,0.00724312, 0.,0.,0.10256061,-0.06078431,0.,-0.00000084,0.00450017,0.,0.00000047,- 0.02688553,0.,-0.04684121,0.00485007,-0.01832256,0.02342066,0.00485007 ,0.01832256,0.02342066,0.07346959,0.,-0.06078484,0.,0.,0.00450011,0.,0 .,0.01542863,0.,-0.01832259,-0.01630701,0.04056570,0.01832259,-0.01630 701,-0.04056570,0.,0.07347016,0.00000464,0.,-0.27563504,-0.00000047,0. ,-0.00178278,-0.02323639,0.,-0.02784885,0.01161711,0.02012156,-0.02784 895,0.01161711,-0.02012156,-0.02784895,0.00000015,0.,0.36096478||0.,0. ,0.,0.,0.,-0.00029895,0.00005126,0.,0.,-0.00002563,-0.00004439,0.,-0.0 0002563,0.00004439,0.,0.,0.,0.00029895|||@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 01 00:29:52 2019.