Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402291/Gau-16315.inp" -scrdir="/scratch/webmo-13362/402291/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16316. 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. 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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: EM64L-G09RevD.01 24-Apr-2013 29-Aug-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ PCl2F3 (aee) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P Cl 1 B1 Cl 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 F 1 B4 2 A3 3 D2 0 F 1 B5 2 A4 3 D3 0 Variables: B1 2.07058 B2 2.17784 B3 2.17784 B4 2.07058 B5 2.07058 A1 90. A2 90. A3 119.99999 A4 119.99999 D1 180. D2 -90. D3 90. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0706 estimate D2E/DX2 ! ! R2 R(1,3) 2.1778 estimate D2E/DX2 ! ! R3 R(1,4) 2.1778 estimate D2E/DX2 ! ! R4 R(1,5) 2.0706 estimate D2E/DX2 ! ! R5 R(1,6) 2.0706 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) 120.0 estimate D2E/DX2 ! ! A4 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A5 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A9 A(5,1,6) 120.0 estimate D2E/DX2 ! ! A10 L(3,1,4,2,-1) 180.0 estimate D2E/DX2 ! ! A11 L(3,1,4,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,6,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -90.0 estimate D2E/DX2 ! ! D4 D(2,1,6,4) 90.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,6,5) -90.0 estimate D2E/DX2 ! ! D7 D(4,1,6,5) 90.0 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 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.070579 3 17 0 2.177841 0.000000 0.000000 4 9 0 -2.177841 0.000000 0.000000 5 9 0 0.000000 1.793174 -1.035289 6 9 0 0.000000 -1.793174 -1.035289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.070579 0.000000 3 Cl 2.177841 3.005044 0.000000 4 F 2.177841 3.005044 4.355682 0.000000 5 F 2.070579 3.586348 3.005044 3.005044 0.000000 6 F 2.070579 3.586348 3.005044 3.005044 3.586348 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group CS[SG(Cl2FP),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.229246 -0.217956 0.000000 2 17 0 0.229246 1.852623 0.000000 3 17 0 -1.948595 -0.217956 0.000000 4 9 0 2.407087 -0.217956 0.000000 5 9 0 0.229246 -1.253245 1.793174 6 9 0 0.229246 -1.253245 -1.793174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6564959 1.3611282 1.1697830 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 464.8761871418 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 7.22D-03 NBF= 68 34 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 68 34 ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=20863296. 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. EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -1561.11567688 A.U. after 21 cycles NFock= 21 Conv=0.76D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.63980-101.61044 -77.38868 -24.72711 -24.72711 Alpha occ. eigenvalues -- -24.69781 -9.55758 -9.52745 -7.32186 -7.31210 Alpha occ. eigenvalues -- -7.31025 -7.29201 -7.28120 -7.28087 -6.82570 Alpha occ. eigenvalues -- -4.98963 -4.98946 -4.98772 -1.15075 -1.14682 Alpha occ. eigenvalues -- -1.11578 -0.94419 -0.87921 -0.68839 -0.51474 Alpha occ. eigenvalues -- -0.49787 -0.49275 -0.42417 -0.41861 -0.41522 Alpha occ. eigenvalues -- -0.41471 -0.40371 -0.40364 -0.39355 -0.37755 Alpha occ. eigenvalues -- -0.37705 -0.37108 -0.36110 Alpha virt. eigenvalues -- -0.25174 -0.13726 -0.09470 -0.08216 0.20923 Alpha virt. eigenvalues -- 0.24777 0.26273 0.29228 0.32661 0.35256 Alpha virt. eigenvalues -- 0.37852 0.38886 0.43030 0.45525 0.46512 Alpha virt. eigenvalues -- 0.48946 0.50300 0.52216 0.53345 0.56826 Alpha virt. eigenvalues -- 0.61132 0.78330 0.79333 0.81234 0.81268 Alpha virt. eigenvalues -- 0.81805 0.84889 0.86414 0.86846 1.02669 Alpha virt. eigenvalues -- 1.09194 1.10020 1.12504 1.15569 1.17196 Alpha virt. eigenvalues -- 1.21432 1.23621 1.26828 1.30849 1.35415 Alpha virt. eigenvalues -- 1.55112 1.60268 1.69397 1.82106 1.83755 Alpha virt. eigenvalues -- 1.84395 1.84492 1.84605 1.84784 1.85798 Alpha virt. eigenvalues -- 1.87165 1.87882 1.89941 1.89943 1.90973 Alpha virt. eigenvalues -- 1.95134 2.00903 2.05350 3.26246 3.76279 Alpha virt. eigenvalues -- 3.77014 3.91202 4.15952 4.23057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.217685 0.111629 0.153669 0.144534 0.174237 0.174237 2 Cl 0.111629 17.008258 -0.065263 -0.014008 -0.006649 -0.006649 3 Cl 0.153669 -0.065263 17.064963 0.000350 -0.020475 -0.020475 4 F 0.144534 -0.014008 0.000350 9.184247 -0.003514 -0.003514 5 F 0.174237 -0.006649 -0.020475 -0.003514 9.144623 -0.000308 6 F 0.174237 -0.006649 -0.020475 -0.003514 -0.000308 9.144623 Mulliken charges: 1 1 P 1.024009 2 Cl -0.027318 3 Cl -0.112769 4 F -0.308095 5 F -0.287913 6 F -0.287913 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.024009 2 Cl -0.027318 3 Cl -0.112769 4 F -0.308095 5 F -0.287913 6 F -0.287913 Electronic spatial extent (au): = 1070.9334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9741 Y= 2.4452 Z= 0.0000 Tot= 3.1427 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.5192 YY= -51.1164 ZZ= -56.2650 XY= 0.7891 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8856 YY= 3.5171 ZZ= -1.6315 XY= 0.7891 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7801 YYY= -1.5589 ZZZ= 0.0000 XYY= 4.7517 XXY= -2.4224 XXZ= 0.0000 XZZ= 3.8756 YZZ= 1.9406 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -507.9311 YYYY= -370.5501 ZZZZ= -243.3095 XXXY= -11.1107 XXXZ= 0.0000 YYYX= -12.6573 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -154.5600 XXZZ= -126.0774 YYZZ= -110.9146 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.0602 N-N= 4.648761871418D+02 E-N=-4.639792337920D+03 KE= 1.554017027016D+03 Symmetry A' KE= 1.326327794319D+03 Symmetry A" KE= 2.276892326967D+02 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.030410321 0.000000000 -0.056614476 2 17 -0.015664835 0.000000000 -0.020162493 3 17 -0.030817733 0.000000000 -0.014215539 4 9 0.086289013 0.000000000 -0.003721348 5 9 -0.004698062 -0.083136687 0.047356928 6 9 -0.004698062 0.083136687 0.047356928 ------------------------------------------------------------------- Cartesian Forces: Max 0.086289013 RMS 0.041996213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095676947 RMS 0.034907036 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 --- 0.04249 0.06564 0.09218 0.09940 0.10177 Eigenvalues --- 0.12688 0.12688 0.18625 0.20201 0.25000 Eigenvalues --- 0.25000 0.27617 RFO step: Lambda=-1.18056157D-01 EMin= 4.24897018D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.06538458 RMS(Int)= 0.00034746 Iteration 2 RMS(Cart)= 0.00043375 RMS(Int)= 0.00002844 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002844 ClnCor: largest displacement from symmetrization is 2.79D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91283 -0.02016 0.00000 -0.02200 -0.02200 3.89082 R2 4.11552 -0.03082 0.00000 -0.04143 -0.04143 4.07409 R3 4.11552 -0.08629 0.00000 -0.17073 -0.17073 3.94479 R4 3.91283 -0.09568 0.00000 -0.16806 -0.16704 3.74578 R5 3.91283 -0.09568 0.00000 -0.16806 -0.16704 3.74578 A1 1.57080 0.01360 0.00000 0.03140 0.03139 1.60219 A2 1.57080 -0.00066 0.00000 -0.00145 -0.00144 1.56935 A3 2.09439 0.00073 0.00000 0.00085 0.00062 2.09501 A4 2.09439 0.00073 0.00000 0.00085 0.00062 2.09501 A5 1.57080 -0.00272 0.00000 -0.00520 -0.00587 1.56493 A6 1.57080 -0.00392 0.00000 -0.00623 -0.00587 1.56493 A7 1.57080 -0.00261 0.00000 -0.00824 -0.00913 1.56167 A8 1.57080 -0.00369 0.00000 -0.01027 -0.00913 1.56167 A9 2.09440 -0.00145 0.00000 -0.00170 -0.00145 2.09294 A10 3.14159 0.01294 0.00000 0.02995 0.02995 3.17154 A11 3.14159 0.00132 0.00000 0.00177 0.00000 3.14159 D1 1.57080 0.01414 0.00000 0.03325 0.03287 1.60367 D2 -1.57080 -0.01344 0.00000 -0.03266 -0.03287 -1.60367 D3 -1.57080 0.00227 0.00000 0.00643 0.00694 -1.56385 D4 1.57080 -0.00290 0.00000 -0.00760 -0.00694 1.56385 D5 3.14159 -0.00804 0.00000 -0.02305 -0.02272 3.11887 D6 -1.57080 0.00540 0.00000 0.00960 0.01015 -1.56065 D7 1.57080 -0.00514 0.00000 -0.01545 -0.01578 1.55502 Item Value Threshold Converged? Maximum Force 0.095677 0.000450 NO RMS Force 0.034907 0.000300 NO Maximum Displacement 0.162267 0.001800 NO RMS Displacement 0.065062 0.001200 NO Predicted change in Energy=-4.520560D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.004606 0.000000 -0.001722 2 17 0 -0.030399 0.000000 2.057051 3 17 0 2.150928 0.000000 -0.042389 4 9 0 -2.091973 0.000000 -0.024864 5 9 0 -0.011695 1.715900 -0.994036 6 9 0 -0.011695 -1.715900 -0.994036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.058935 0.000000 3 Cl 2.155918 3.027513 0.000000 4 F 2.087495 2.929924 4.242937 0.000000 5 F 1.982183 3.500542 2.920083 2.865513 0.000000 6 F 1.982183 3.500542 2.920083 2.865513 3.431800 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group CS[SG(Cl2FP),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.289753 0.116011 0.000000 2 17 0 -1.565538 1.008820 0.000000 3 17 0 -0.583676 -1.855056 0.000000 4 9 0 1.192234 1.998340 0.000000 5 9 0 1.192234 -0.296622 1.715900 6 9 0 1.192234 -0.296622 -1.715900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7488366 1.4376511 1.2126316 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 475.7806418539 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 6.41D-03 NBF= 68 34 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 68 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/402291/Gau-16316.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.842996 0.000000 0.000000 -0.537920 Ang= -65.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=20863296. 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) = -1561.16705757 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0046 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.042778448 0.000000000 -0.066631837 2 17 -0.012100912 0.000000000 -0.017341321 3 17 -0.027151413 0.000000000 -0.010155661 4 9 0.092535217 0.000000000 -0.003250029 5 9 -0.005252223 -0.085430345 0.048689424 6 9 -0.005252223 0.085430345 0.048689424 ------------------------------------------------------------------- Cartesian Forces: Max 0.092535217 RMS 0.044424590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098309759 RMS 0.035816916 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= -5.14D-02 DEPred=-4.52D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1194D-01 Trust test= 1.14D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03509 0.02924 0.05095 0.08488 0.09312 Eigenvalues --- 0.10709 0.12688 0.18044 0.19193 0.24996 Eigenvalues --- 0.24998 0.26950 RFO step: Lambda=-1.83076588D-01 EMin=-3.50907360D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.07265865 RMS(Int)= 0.03254365 Iteration 2 RMS(Cart)= 0.03028580 RMS(Int)= 0.00002625 Iteration 3 RMS(Cart)= 0.00001237 RMS(Int)= 0.00002374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002374 ClnCor: largest displacement from symmetrization is 7.18D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89082 -0.01719 0.00000 -0.02371 -0.02371 3.86711 R2 4.07409 -0.02696 0.00000 -0.04443 -0.04443 4.02966 R3 3.94479 -0.09249 0.00000 -0.30481 -0.30481 3.63998 R4 3.74578 -0.09831 0.00000 -0.28151 -0.28107 3.46471 R5 3.74578 -0.09831 0.00000 -0.28151 -0.28107 3.46471 A1 1.60219 0.01019 0.00000 0.00273 0.00272 1.60490 A2 1.56935 0.00039 0.00000 0.00783 0.00785 1.57720 A3 2.09501 0.00074 0.00000 0.00171 0.00144 2.09645 A4 2.09501 0.00065 0.00000 0.00122 0.00144 2.09645 A5 1.56493 -0.00153 0.00000 0.00551 0.00590 1.57083 A6 1.56493 -0.00180 0.00000 0.00833 0.00590 1.57083 A7 1.56167 -0.00286 0.00000 -0.01025 -0.01125 1.55042 A8 1.56167 -0.00445 0.00000 -0.01424 -0.01125 1.55042 A9 2.09294 -0.00155 0.00000 -0.00331 -0.00333 2.08961 A10 3.17154 0.01058 0.00000 0.01056 0.01056 3.18210 A11 3.14159 0.00108 0.00000 0.00069 0.00000 3.14159 D1 1.60367 0.01090 0.00000 0.00636 0.00659 1.61025 D2 -1.60367 -0.01074 0.00000 -0.00799 -0.00659 -1.61025 D3 -1.56385 0.00121 0.00000 -0.00310 -0.00253 -1.56638 D4 1.56385 -0.00213 0.00000 0.00079 0.00253 1.56638 D5 3.11887 -0.00796 0.00000 -0.01917 -0.01680 3.10208 D6 -1.56065 0.00278 0.00000 -0.01118 -0.01021 -1.57086 D7 1.55502 -0.00583 0.00000 -0.01996 -0.01932 1.53569 Item Value Threshold Converged? Maximum Force 0.098310 0.000450 NO RMS Force 0.035817 0.000300 NO Maximum Displacement 0.271098 0.001800 NO RMS Displacement 0.102323 0.001200 NO Predicted change in Energy=-8.892441D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.022691 0.000000 -0.020586 2 17 0 -0.049852 0.000000 2.025621 3 17 0 2.109251 0.000000 -0.065011 4 9 0 -1.948514 0.000000 -0.058484 5 9 0 -0.041935 1.585612 -0.940904 6 9 0 -0.041935 -1.585612 -0.940904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.046387 0.000000 3 Cl 2.132405 3.005407 0.000000 4 F 1.926196 2.819293 4.057770 0.000000 5 F 1.833445 3.363703 2.812286 2.632085 0.000000 6 F 1.833445 3.363703 2.812286 2.632085 3.171223 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group CS[SG(Cl2FP),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.304516 0.121526 0.000000 2 17 0 -1.541036 1.005630 0.000000 3 17 0 -0.550632 -1.831899 0.000000 4 9 0 1.147800 1.853318 0.000000 5 9 0 1.147800 -0.247565 1.585612 6 9 0 1.147800 -0.247565 -1.585612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9112996 1.5843355 1.2881121 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 495.5995343672 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 5.18D-03 NBF= 68 34 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 68 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/402291/Gau-16316.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001371 Ang= -0.16 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=20863296. 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) = -1561.25226592 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0045 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.056062010 0.000000000 -0.068924385 2 17 -0.010569406 0.000000000 -0.010536899 3 17 -0.018030992 0.000000000 -0.008706761 4 9 0.094552968 0.000000000 -0.002513294 5 9 -0.004945280 -0.080212047 0.045340670 6 9 -0.004945280 0.080212047 0.045340670 ------------------------------------------------------------------- Cartesian Forces: Max 0.094552968 RMS 0.043774785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094485036 RMS 0.034120701 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.52D-02 DEPred=-8.89D-02 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5144D+00 Trust test= 9.58D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00883 0.03897 0.05723 0.08937 0.09398 Eigenvalues --- 0.12003 0.12688 0.18353 0.21195 0.24994 Eigenvalues --- 0.25042 0.28299 RFO step: Lambda=-1.56716213D-01 EMin= 8.82520895D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.07656871 RMS(Int)= 0.10450093 Iteration 2 RMS(Cart)= 0.06745561 RMS(Int)= 0.03389131 Iteration 3 RMS(Cart)= 0.03123670 RMS(Int)= 0.00010405 Iteration 4 RMS(Cart)= 0.00000173 RMS(Int)= 0.00010403 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010403 ClnCor: largest displacement from symmetrization is 7.05D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86711 -0.01040 0.00000 -0.02207 -0.02207 3.84504 R2 4.02966 -0.01785 0.00000 -0.04623 -0.04623 3.98343 R3 3.63998 -0.09449 0.00000 -0.53538 -0.53539 3.10460 R4 3.46471 -0.09208 0.00000 -0.46258 -0.46151 3.00320 R5 3.46471 -0.09208 0.00000 -0.46258 -0.46151 3.00320 A1 1.60490 0.00860 0.00000 0.02365 0.02355 1.62846 A2 1.57720 0.00062 0.00000 0.00844 0.00855 1.58575 A3 2.09645 0.00119 0.00000 0.00587 0.00529 2.10174 A4 2.09645 0.00103 0.00000 0.00526 0.00529 2.10174 A5 1.57083 -0.00109 0.00000 0.00283 0.00273 1.57356 A6 1.57083 -0.00109 0.00000 0.00482 0.00273 1.57356 A7 1.55042 -0.00277 0.00000 -0.01733 -0.01920 1.53122 A8 1.55042 -0.00439 0.00000 -0.02295 -0.01920 1.53122 A9 2.08961 -0.00248 0.00000 -0.01238 -0.01224 2.07736 A10 3.18210 0.00921 0.00000 0.03209 0.03210 3.21420 A11 3.14159 0.00094 0.00000 0.00212 0.00000 3.14159 D1 1.61025 0.00933 0.00000 0.02912 0.02905 1.63930 D2 -1.61025 -0.00933 0.00000 -0.03026 -0.02905 -1.63930 D3 -1.56638 0.00092 0.00000 0.00042 0.00148 -1.56490 D4 1.56638 -0.00186 0.00000 -0.00367 -0.00148 1.56490 D5 3.10208 -0.00745 0.00000 -0.03627 -0.03368 3.06840 D6 -1.57086 0.00188 0.00000 -0.00601 -0.00463 -1.57549 D7 1.53569 -0.00560 0.00000 -0.03259 -0.03220 1.50350 Item Value Threshold Converged? Maximum Force 0.094485 0.000450 NO RMS Force 0.034121 0.000300 NO Maximum Displacement 0.470782 0.001800 NO RMS Displacement 0.172343 0.001200 NO Predicted change in Energy=-1.338224D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.057647 0.000000 -0.047968 2 17 0 -0.103099 0.000000 1.986233 3 17 0 2.048980 0.000000 -0.122407 4 9 0 -1.699387 0.000000 -0.109217 5 9 0 -0.090506 1.369491 -0.853601 6 9 0 -0.090506 -1.369491 -0.853601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.034709 0.000000 3 Cl 2.107942 3.012940 0.000000 4 F 1.642882 2.634207 3.748390 0.000000 5 F 1.589223 3.152827 2.643398 2.240114 0.000000 6 F 1.589223 3.152827 2.643398 2.240114 2.738982 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group CS[SG(Cl2FP),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.326789 0.134020 0.000000 2 17 0 -1.500301 1.029444 0.000000 3 17 0 -0.490238 -1.809143 0.000000 4 9 0 1.071753 1.598292 0.000000 5 9 0 1.071753 -0.174447 1.369491 6 9 0 1.071753 -0.174447 -1.369491 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2280446 1.8489774 1.4131388 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 533.3518522975 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 3.48D-03 NBF= 68 34 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 68 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/402291/Gau-16316.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000471 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=20863296. 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) = -1561.34734236 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0040 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.024105106 0.000000000 -0.011038042 2 17 -0.002554749 0.000000000 0.000818144 3 17 0.000308050 0.000000000 -0.001473563 4 9 0.019402978 0.000000000 0.005329900 5 9 0.003474413 -0.004767658 0.003181781 6 9 0.003474413 0.004767658 0.003181781 ------------------------------------------------------------------- Cartesian Forces: Max 0.024105106 RMS 0.008189058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019588539 RMS 0.004780403 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.51D-02 DEPred=-1.34D-01 R= 7.10D-01 TightC=F SS= 1.41D+00 RLast= 8.50D-01 DXNew= 1.4270D+00 2.5487D+00 Trust test= 7.10D-01 RLast= 8.50D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03369 0.05369 0.08718 0.09307 0.10991 Eigenvalues --- 0.12688 0.17304 0.18186 0.21170 0.24980 Eigenvalues --- 0.25046 0.28038 RFO step: Lambda=-2.09761114D-03 EMin= 3.36876913D-02 Quartic linear search produced a step of 0.05983. Iteration 1 RMS(Cart)= 0.02846542 RMS(Int)= 0.00069412 Iteration 2 RMS(Cart)= 0.00074373 RMS(Int)= 0.00010357 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00010357 ClnCor: largest displacement from symmetrization is 2.65D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84504 0.00087 -0.00132 0.00506 0.00374 3.84878 R2 3.98343 0.00036 -0.00277 0.00754 0.00477 3.98820 R3 3.10460 -0.01959 -0.03203 -0.09522 -0.12725 2.97735 R4 3.00320 -0.00579 -0.02761 0.02599 -0.00150 3.00169 R5 3.00320 -0.00579 -0.02761 0.02599 -0.00150 3.00169 A1 1.62846 0.00169 0.00141 -0.01321 -0.01183 1.61662 A2 1.58575 -0.00318 0.00051 -0.02887 -0.02834 1.55741 A3 2.10174 -0.00050 0.00032 -0.00109 -0.00109 2.10065 A4 2.10174 -0.00035 0.00032 -0.00114 -0.00109 2.10065 A5 1.57356 -0.00110 0.00016 -0.01265 -0.01252 1.56104 A6 1.57356 -0.00236 0.00016 -0.01278 -0.01252 1.56104 A7 1.53122 0.00175 -0.00115 0.03428 0.03293 1.56416 A8 1.53122 0.00327 -0.00115 0.03402 0.03293 1.56416 A9 2.07736 0.00098 -0.00073 0.00508 0.00411 2.08148 A10 3.21420 -0.00149 0.00192 -0.04208 -0.04017 3.17403 A11 3.14159 -0.00015 0.00000 0.00022 0.00000 3.14159 D1 1.63930 0.00129 0.00174 -0.02283 -0.02111 1.61819 D2 -1.63930 -0.00056 -0.00174 0.02290 0.02111 -1.61819 D3 -1.56490 0.00264 0.00009 0.01332 0.01351 -1.55139 D4 1.56490 -0.00175 -0.00009 -0.01347 -0.01351 1.55139 D5 3.06840 0.00201 -0.00201 0.04444 0.04246 3.11086 D6 -1.57549 0.00257 -0.00028 0.02154 0.02135 -1.55414 D7 1.50350 0.00376 -0.00193 0.05791 0.05597 1.55947 Item Value Threshold Converged? Maximum Force 0.019589 0.000450 NO RMS Force 0.004780 0.000300 NO Maximum Displacement 0.084431 0.001800 NO RMS Displacement 0.028261 0.001200 NO Predicted change in Energy=-1.989242D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.079197 0.000000 -0.060975 2 17 0 -0.120096 0.000000 1.975301 3 17 0 2.030570 0.000000 -0.115305 4 9 0 -1.654708 0.000000 -0.071519 5 9 0 -0.084368 1.370461 -0.864040 6 9 0 -0.084368 -1.370461 -0.864040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.036687 0.000000 3 Cl 2.110467 2.999333 0.000000 4 F 1.575546 2.558223 3.685538 0.000000 5 F 1.588428 3.152983 2.629017 2.229848 0.000000 6 F 1.588428 3.152983 2.629017 2.229848 2.740923 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group CS[SG(Cl2FP),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.348758 0.131998 0.000000 2 17 0 -1.450699 1.085962 0.000000 3 17 0 -0.553302 -1.775975 0.000000 4 9 0 1.068024 1.533783 0.000000 5 9 0 1.068024 -0.225210 1.370461 6 9 0 1.068024 -0.225210 -1.370461 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2534339 1.8702983 1.4367352 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 537.1234139736 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 3.49D-03 NBF= 68 34 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 68 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/402291/Gau-16316.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 0.000000 0.000000 0.017954 Ang= 2.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=20863296. 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) = -1561.34772074 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0039 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.016041116 0.000000000 -0.002495778 2 17 0.000715400 0.000000000 0.005436577 3 17 0.002833276 0.000000000 -0.001806881 4 9 -0.019404462 0.000000000 -0.003569318 5 9 -0.000092665 -0.004711845 0.001217700 6 9 -0.000092665 0.004711845 0.001217700 ------------------------------------------------------------------- Cartesian Forces: Max 0.019404462 RMS 0.006418574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019427524 RMS 0.004648883 Search for a local minimum. Step number 5 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 4 5 DE= -3.78D-04 DEPred=-1.99D-03 R= 1.90D-01 Trust test= 1.90D-01 RLast= 1.67D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03542 0.05441 0.07967 0.09158 0.12688 Eigenvalues --- 0.16428 0.18166 0.20341 0.24281 0.24996 Eigenvalues --- 0.26105 0.34109 RFO step: Lambda=-6.56689299D-04 EMin= 3.54177543D-02 Quartic linear search produced a step of -0.42386. Iteration 1 RMS(Cart)= 0.02153770 RMS(Int)= 0.00015703 Iteration 2 RMS(Cart)= 0.00016793 RMS(Int)= 0.00004555 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004555 ClnCor: largest displacement from symmetrization is 1.26D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84878 0.00542 -0.00158 0.01259 0.01100 3.85978 R2 3.98820 0.00288 -0.00202 0.00861 0.00658 3.99479 R3 2.97735 0.01943 0.05394 0.00831 0.06225 3.03960 R4 3.00169 -0.00468 0.00064 -0.03494 -0.03414 2.96755 R5 3.00169 -0.00468 0.00064 -0.03494 -0.03414 2.96755 A1 1.61662 0.00101 0.00502 0.01216 0.01720 1.63383 A2 1.55741 0.00200 0.01201 -0.00441 0.00758 1.56499 A3 2.10065 0.00134 0.00046 0.00221 0.00278 2.10342 A4 2.10065 0.00135 0.00046 0.00236 0.00278 2.10342 A5 1.56104 -0.00052 0.00531 -0.01835 -0.01315 1.54788 A6 1.56104 -0.00064 0.00531 -0.01807 -0.01315 1.54788 A7 1.56416 -0.00078 -0.01396 0.01477 0.00050 1.56466 A8 1.56416 -0.00118 -0.01396 0.01372 0.00050 1.56466 A9 2.08148 -0.00268 -0.00174 -0.00383 -0.00533 2.07615 A10 3.17403 0.00301 0.01703 0.00775 0.02478 3.19881 A11 3.14159 0.00031 0.00000 0.00045 0.00000 3.14159 D1 1.61819 0.00089 0.00895 0.00338 0.01227 1.63046 D2 -1.61819 -0.00082 -0.00895 -0.00354 -0.01227 -1.63046 D3 -1.55139 -0.00184 -0.00573 -0.00350 -0.00904 -1.56043 D4 1.55139 0.00160 0.00573 0.00288 0.00904 1.56043 D5 3.11086 0.00008 -0.01800 0.02755 0.00996 3.12081 D6 -1.55414 0.00090 -0.00905 0.03109 0.02223 -1.53191 D7 1.55947 -0.00152 -0.02372 0.02466 0.00091 1.56038 Item Value Threshold Converged? Maximum Force 0.019428 0.000450 NO RMS Force 0.004649 0.000300 NO Maximum Displacement 0.055936 0.001800 NO RMS Displacement 0.021580 0.001200 NO Predicted change in Energy=-9.528224D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.076080 0.000000 -0.055907 2 17 0 -0.124594 0.000000 1.986026 3 17 0 2.036240 0.000000 -0.138917 4 9 0 -1.684308 0.000000 -0.084767 5 9 0 -0.071411 1.352752 -0.853449 6 9 0 -0.071411 -1.352752 -0.853449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.042509 0.000000 3 Cl 2.113951 3.030609 0.000000 4 F 1.608487 2.592468 3.720942 0.000000 5 F 1.570361 3.145693 2.604360 2.241037 0.000000 6 F 1.570361 3.145693 2.604360 2.241037 2.705505 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group CS[SG(Cl2FP),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.339102 0.140030 0.000000 2 17 0 -1.483324 1.062314 0.000000 3 17 0 -0.494733 -1.802521 0.000000 4 9 0 1.057053 1.579397 0.000000 5 9 0 1.057053 -0.207306 1.352752 6 9 0 1.057053 -0.207306 -1.352752 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2739875 1.8562478 1.4218476 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 536.4971346403 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 3.38D-03 NBF= 68 34 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 68 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/402291/Gau-16316.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.000000 0.000000 -0.012184 Ang= -1.40 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=20863296. 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) = -1561.34820249 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0039 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.000529476 0.000000000 0.006058475 2 17 0.000494289 0.000000000 0.000589150 3 17 0.003666185 0.000000000 0.001951733 4 9 0.002761339 0.000000000 -0.000983485 5 9 -0.003196168 0.006153819 -0.003807936 6 9 -0.003196168 -0.006153819 -0.003807936 ------------------------------------------------------------------- Cartesian Forces: Max 0.006153819 RMS 0.003236854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007225774 RMS 0.002647449 Search for a local minimum. Step number 6 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 4 5 6 DE= -4.82D-04 DEPred=-9.53D-04 R= 5.06D-01 TightC=F SS= 1.41D+00 RLast= 9.37D-02 DXNew= 2.4000D+00 2.8122D-01 Trust test= 5.06D-01 RLast= 9.37D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03509 0.06021 0.08909 0.09534 0.12688 Eigenvalues --- 0.17277 0.18279 0.23948 0.24988 0.25927 Eigenvalues --- 0.33582 0.34700 RFO step: Lambda=-2.96600616D-04 EMin= 3.50880068D-02 Quartic linear search produced a step of -0.32007. Iteration 1 RMS(Cart)= 0.01116618 RMS(Int)= 0.00008282 Iteration 2 RMS(Cart)= 0.00006541 RMS(Int)= 0.00002666 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002666 ClnCor: largest displacement from symmetrization is 1.59D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85978 0.00058 -0.00352 0.00453 0.00101 3.86079 R2 3.99479 0.00359 -0.00211 0.00970 0.00760 4.00238 R3 3.03960 -0.00274 -0.01992 0.01333 -0.00660 3.03300 R4 2.96755 0.00723 0.01093 0.00776 0.01868 2.98624 R5 2.96755 0.00723 0.01093 0.00776 0.01868 2.98624 A1 1.63383 -0.00169 -0.00551 -0.00096 -0.00648 1.62735 A2 1.56499 0.00077 -0.00243 0.00483 0.00241 1.56740 A3 2.10342 0.00015 -0.00089 0.00098 0.00005 2.10348 A4 2.10342 0.00010 -0.00089 0.00109 0.00005 2.10348 A5 1.54788 0.00128 0.00421 0.00880 0.01302 1.56090 A6 1.54788 0.00244 0.00421 0.00875 0.01302 1.56090 A7 1.56466 -0.00091 -0.00016 -0.01079 -0.01097 1.55368 A8 1.56466 -0.00190 -0.00016 -0.01082 -0.01097 1.55368 A9 2.07615 -0.00030 0.00171 -0.00242 -0.00073 2.07542 A10 3.19881 -0.00092 -0.00793 0.00387 -0.00406 3.19475 A11 3.14159 -0.00009 0.00000 0.00005 0.00000 3.14159 D1 1.63046 -0.00120 -0.00393 0.00408 0.00016 1.63062 D2 -1.63046 0.00052 0.00393 -0.00405 -0.00016 -1.63062 D3 -1.56043 -0.00035 0.00289 0.00076 0.00367 -1.55676 D4 1.56043 -0.00023 -0.00289 -0.00078 -0.00367 1.55676 D5 3.12081 -0.00231 -0.00319 -0.01907 -0.02227 3.09855 D6 -1.53191 -0.00283 -0.00711 -0.01502 -0.02211 -1.55402 D7 1.56038 -0.00208 -0.00029 -0.01829 -0.01860 1.54179 Item Value Threshold Converged? Maximum Force 0.007226 0.000450 NO RMS Force 0.002647 0.000300 NO Maximum Displacement 0.023143 0.001800 NO RMS Displacement 0.011185 0.001200 NO Predicted change in Energy=-2.797691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.072348 0.000000 -0.055731 2 17 0 -0.119323 0.000000 1.986773 3 17 0 2.044430 0.000000 -0.126802 4 9 0 -1.677035 0.000000 -0.087182 5 9 0 -0.083658 1.360975 -0.858726 6 9 0 -0.083658 -1.360975 -0.858726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.043044 0.000000 3 Cl 2.117970 3.024736 0.000000 4 F 1.604996 2.593793 3.721676 0.000000 5 F 1.580248 3.154424 2.629966 2.233021 0.000000 6 F 1.580248 3.154424 2.629966 2.233021 2.721950 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group CS[SG(Cl2FP),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.340163 0.135580 0.000000 2 17 0 -1.477693 1.068012 0.000000 3 17 0 -0.518394 -1.800571 0.000000 4 9 0 1.067816 1.566150 0.000000 5 9 0 1.067816 -0.204198 1.360975 6 9 0 1.067816 -0.204198 -1.360975 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2503989 1.8545614 1.4183307 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 535.2575622950 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 3.44D-03 NBF= 68 34 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 68 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/402291/Gau-16316.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 0.003471 Ang= 0.40 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=20863296. 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) = -1561.34846660 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0039 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.001235062 0.000000000 -0.000082137 2 17 0.000139200 0.000000000 0.000464165 3 17 0.000123246 0.000000000 -0.000035874 4 9 -0.000277276 0.000000000 0.000441929 5 9 0.000624946 0.000114769 -0.000394041 6 9 0.000624946 -0.000114769 -0.000394041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235062 RMS 0.000419895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000544687 RMS 0.000299373 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -2.64D-04 DEPred=-2.80D-04 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 5.29D-02 DXNew= 2.4000D+00 1.5881D-01 Trust test= 9.44D-01 RLast= 5.29D-02 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03656 0.06028 0.08989 0.10591 0.12688 Eigenvalues --- 0.17740 0.18415 0.23832 0.24988 0.25990 Eigenvalues --- 0.30708 0.34851 RFO step: Lambda=-1.63127494D-05 EMin= 3.65621561D-02 Quartic linear search produced a step of -0.05108. Iteration 1 RMS(Cart)= 0.00270890 RMS(Int)= 0.00000678 Iteration 2 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000383 ClnCor: largest displacement from symmetrization is 1.11D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86079 0.00046 -0.00005 0.00251 0.00246 3.86325 R2 4.00238 0.00012 -0.00039 0.00246 0.00207 4.00446 R3 3.03300 0.00027 0.00034 -0.00006 0.00028 3.03328 R4 2.98624 0.00029 -0.00095 0.00240 0.00144 2.98768 R5 2.98624 0.00029 -0.00095 0.00240 0.00144 2.98768 A1 1.62735 0.00000 0.00033 -0.00323 -0.00290 1.62446 A2 1.56740 -0.00022 -0.00012 -0.00044 -0.00057 1.56683 A3 2.10348 0.00027 0.00000 0.00129 0.00128 2.10476 A4 2.10348 0.00029 0.00000 0.00130 0.00128 2.10476 A5 1.56090 -0.00015 -0.00066 -0.00130 -0.00197 1.55893 A6 1.56090 -0.00031 -0.00066 -0.00130 -0.00197 1.55893 A7 1.55368 0.00023 0.00056 0.00311 0.00368 1.55736 A8 1.55368 0.00043 0.00056 0.00312 0.00368 1.55736 A9 2.07542 -0.00054 0.00004 -0.00234 -0.00230 2.07311 A10 3.19475 -0.00022 0.00021 -0.00367 -0.00347 3.19129 A11 3.14159 -0.00002 0.00000 -0.00001 0.00000 3.14159 D1 1.63062 -0.00008 -0.00001 -0.00449 -0.00450 1.62612 D2 -1.63062 0.00018 0.00001 0.00449 0.00450 -1.62612 D3 -1.55676 0.00013 -0.00019 -0.00129 -0.00148 -1.55824 D4 1.55676 -0.00001 0.00019 0.00129 0.00148 1.55824 D5 3.09855 0.00051 0.00114 0.00665 0.00779 3.10633 D6 -1.55402 0.00033 0.00113 0.00216 0.00329 -1.55073 D7 1.54179 0.00051 0.00095 0.00536 0.00630 1.54809 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.005610 0.001800 NO RMS Displacement 0.002709 0.001200 NO Predicted change in Energy=-8.788461D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.074419 0.000000 -0.056320 2 17 0 -0.118055 0.000000 1.987560 3 17 0 2.043541 0.000000 -0.124784 4 9 0 -1.679321 0.000000 -0.084214 5 9 0 -0.081668 1.360705 -0.861317 6 9 0 -0.081668 -1.360705 -0.861317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.044346 0.000000 3 Cl 2.119067 3.022332 0.000000 4 F 1.605145 2.594186 3.723084 0.000000 5 F 1.581010 3.157363 2.628785 2.237835 0.000000 6 F 1.581010 3.157363 2.628785 2.237835 2.721411 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group CS[SG(Cl2FP),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.342007 0.136364 0.000000 2 17 0 -1.476895 1.069607 0.000000 3 17 0 -0.522832 -1.798190 0.000000 4 9 0 1.069083 1.567395 0.000000 5 9 0 1.069083 -0.209227 1.360705 6 9 0 1.069083 -0.209227 -1.360705 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2480072 1.8548546 1.4173296 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 535.0624912620 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 3.44D-03 NBF= 68 34 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 68 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/402291/Gau-16316.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000899 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=20863296. 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) = -1561.34847321 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0039 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.000118769 0.000000000 0.000037565 2 17 -0.000134266 0.000000000 0.000175997 3 17 0.000218434 0.000000000 -0.000068813 4 9 0.000508852 0.000000000 -0.000094862 5 9 -0.000237125 -0.000572095 -0.000024944 6 9 -0.000237125 0.000572095 -0.000024944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572095 RMS 0.000253112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626400 RMS 0.000258194 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -6.62D-06 DEPred=-8.79D-06 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 2.4000D+00 4.5968D-02 Trust test= 7.53D-01 RLast= 1.53D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.03680 0.06039 0.09000 0.10032 0.12688 Eigenvalues --- 0.16608 0.20551 0.22241 0.25002 0.26099 Eigenvalues --- 0.34437 0.39550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.87310666D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81803 0.18197 Iteration 1 RMS(Cart)= 0.00148024 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 ClnCor: largest displacement from symmetrization is 1.29D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86325 0.00018 -0.00045 0.00204 0.00160 3.86485 R2 4.00446 0.00022 -0.00038 0.00242 0.00204 4.00650 R3 3.03328 -0.00051 -0.00005 -0.00132 -0.00137 3.03191 R4 2.98768 -0.00048 -0.00026 -0.00095 -0.00121 2.98646 R5 2.98768 -0.00048 -0.00026 -0.00095 -0.00121 2.98646 A1 1.62446 0.00006 0.00053 -0.00060 -0.00007 1.62438 A2 1.56683 0.00004 0.00010 -0.00042 -0.00032 1.56651 A3 2.10476 0.00031 -0.00023 0.00171 0.00147 2.10624 A4 2.10476 0.00031 -0.00023 0.00170 0.00147 2.10624 A5 1.55893 0.00003 0.00036 -0.00008 0.00028 1.55921 A6 1.55893 0.00008 0.00036 -0.00007 0.00028 1.55921 A7 1.55736 -0.00008 -0.00067 0.00053 -0.00015 1.55722 A8 1.55736 -0.00015 -0.00067 0.00052 -0.00015 1.55722 A9 2.07311 -0.00063 0.00042 -0.00339 -0.00297 2.07014 A10 3.19129 0.00010 0.00063 -0.00102 -0.00039 3.19089 A11 3.14159 0.00001 0.00000 0.00000 0.00000 3.14159 D1 1.62612 0.00009 0.00082 -0.00071 0.00011 1.62623 D2 -1.62612 -0.00012 -0.00082 0.00070 -0.00011 -1.62623 D3 -1.55824 0.00001 0.00027 0.00022 0.00049 -1.55776 D4 1.55824 -0.00005 -0.00027 -0.00022 -0.00049 1.55776 D5 3.10633 -0.00021 -0.00142 0.00075 -0.00066 3.10567 D6 -1.55073 -0.00009 -0.00060 0.00005 -0.00055 -1.55128 D7 1.54809 -0.00016 -0.00115 0.00097 -0.00017 1.54792 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.003305 0.001800 NO RMS Displacement 0.001480 0.001200 NO Predicted change in Energy=-2.823484D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.074561 0.000000 -0.056013 2 17 0 -0.118378 0.000000 1.988709 3 17 0 2.044491 0.000000 -0.124184 4 9 0 -1.678743 0.000000 -0.083513 5 9 0 -0.082197 1.358956 -0.862697 6 9 0 -0.082197 -1.358956 -0.862697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.045191 0.000000 3 Cl 2.120149 3.023627 0.000000 4 F 1.604417 2.594001 3.723456 0.000000 5 F 1.580367 3.158890 2.629632 2.236705 0.000000 6 F 1.580367 3.158890 2.629632 2.236705 2.717913 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group CS[SG(Cl2FP),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.342185 0.136131 0.000000 2 17 0 -1.476155 1.072317 0.000000 3 17 0 -0.525961 -1.798127 0.000000 4 9 0 1.070488 1.565722 0.000000 5 9 0 1.070488 -0.210817 1.358956 6 9 0 1.070488 -0.210817 -1.358956 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2476972 1.8552642 1.4160098 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 535.0330072393 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 3.43D-03 NBF= 68 34 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 68 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/402291/Gau-16316.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000699 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=20863296. 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) = -1561.34847663 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0039 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.000301065 0.000000000 0.000279382 2 17 -0.000054366 0.000000000 -0.000089651 3 17 -0.000089131 0.000000000 0.000015548 4 9 -0.000024583 0.000000000 0.000071321 5 9 -0.000066493 -0.000132824 -0.000138300 6 9 -0.000066493 0.000132824 -0.000138300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301065 RMS 0.000123816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372569 RMS 0.000103575 Search for a local minimum. Step number 9 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 4 5 6 7 8 9 DE= -3.42D-06 DEPred=-2.82D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-03 DXNew= 2.4000D+00 1.5431D-02 Trust test= 1.21D+00 RLast= 5.14D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.03749 0.04984 0.08700 0.09144 0.12688 Eigenvalues --- 0.14463 0.19609 0.22537 0.24999 0.28659 Eigenvalues --- 0.34002 0.39923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-7.43023078D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46860 -0.38485 -0.08375 Iteration 1 RMS(Cart)= 0.00196862 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 ClnCor: largest displacement from symmetrization is 7.16D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86485 -0.00009 0.00095 -0.00025 0.00070 3.86555 R2 4.00650 -0.00009 0.00113 -0.00045 0.00068 4.00718 R3 3.03191 0.00002 -0.00062 0.00064 0.00002 3.03192 R4 2.98646 -0.00004 -0.00045 0.00011 -0.00034 2.98612 R5 2.98646 -0.00004 -0.00045 0.00011 -0.00034 2.98612 A1 1.62438 -0.00001 -0.00028 -0.00005 -0.00033 1.62406 A2 1.56651 -0.00004 -0.00020 -0.00139 -0.00159 1.56493 A3 2.10624 0.00019 0.00080 0.00111 0.00191 2.10815 A4 2.10624 0.00018 0.00080 0.00111 0.00191 2.10815 A5 1.55921 0.00002 -0.00003 0.00052 0.00049 1.55970 A6 1.55921 0.00003 -0.00003 0.00053 0.00049 1.55970 A7 1.55722 0.00000 0.00024 0.00016 0.00040 1.55762 A8 1.55722 -0.00001 0.00024 0.00016 0.00040 1.55762 A9 2.07014 -0.00037 -0.00158 -0.00226 -0.00384 2.06630 A10 3.19089 -0.00005 -0.00047 -0.00144 -0.00191 3.18898 A11 3.14159 -0.00001 0.00000 0.00000 0.00000 3.14159 D1 1.62623 0.00001 -0.00032 0.00028 -0.00004 1.62619 D2 -1.62623 -0.00002 0.00032 -0.00028 0.00004 -1.62619 D3 -1.55776 0.00006 0.00010 0.00154 0.00165 -1.55611 D4 1.55776 -0.00006 -0.00010 -0.00154 -0.00165 1.55611 D5 3.10567 -0.00006 0.00034 -0.00121 -0.00087 3.10481 D6 -1.55128 -0.00005 0.00002 -0.00093 -0.00091 -1.55219 D7 1.54792 0.00000 0.00045 0.00033 0.00078 1.54870 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.004373 0.001800 NO RMS Displacement 0.001969 0.001200 NO Predicted change in Energy=-1.259872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.074400 0.000000 -0.055795 2 17 0 -0.118795 0.000000 1.989287 3 17 0 2.045054 0.000000 -0.122697 4 9 0 -1.678624 0.000000 -0.081198 5 9 0 -0.082408 1.357249 -0.864995 6 9 0 -0.082408 -1.357249 -0.864995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.045563 0.000000 3 Cl 2.120509 3.023692 0.000000 4 F 1.604425 2.592292 3.723909 0.000000 5 F 1.580188 3.160755 2.630442 2.237044 0.000000 6 F 1.580188 3.160755 2.630442 2.237044 2.714497 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group CS[SG(Cl2FP),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.342469 0.135179 0.000000 2 17 0 -1.473676 1.076426 0.000000 3 17 0 -0.531656 -1.796780 0.000000 4 9 0 1.072356 1.563970 0.000000 5 9 0 1.072356 -0.214299 1.357249 6 9 0 1.072356 -0.214299 -1.357249 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2476440 1.8558452 1.4149294 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 535.0019029583 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 3.43D-03 NBF= 68 34 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 68 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/402291/Gau-16316.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001287 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=20863296. 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) = -1561.34847784 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0039 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.000266120 0.000000000 0.000240032 2 17 0.000077346 0.000000000 -0.000096934 3 17 -0.000229631 0.000000000 0.000040298 4 9 -0.000059645 0.000000000 -0.000031203 5 9 -0.000027095 -0.000029705 -0.000076097 6 9 -0.000027095 0.000029705 -0.000076097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266120 RMS 0.000109928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230427 RMS 0.000072167 Search for a local minimum. Step number 10 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 4 5 6 7 8 9 10 DE= -1.21D-06 DEPred=-1.26D-06 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 6.16D-03 DXNew= 2.4000D+00 1.8481D-02 Trust test= 9.60D-01 RLast= 6.16D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.03099 0.05238 0.08484 0.09158 0.12688 Eigenvalues --- 0.13166 0.19554 0.23715 0.24998 0.28318 Eigenvalues --- 0.33855 0.39567 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-3.07739098D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29435 -0.26634 -0.01409 -0.01393 Iteration 1 RMS(Cart)= 0.00128220 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000061 ClnCor: largest displacement from symmetrization is 5.90D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86555 -0.00010 0.00029 -0.00013 0.00015 3.86571 R2 4.00718 -0.00023 0.00029 -0.00097 -0.00068 4.00650 R3 3.03192 0.00006 -0.00003 0.00001 -0.00002 3.03190 R4 2.98612 0.00001 -0.00011 -0.00005 -0.00017 2.98595 R5 2.98612 0.00001 -0.00011 -0.00005 -0.00017 2.98595 A1 1.62406 -0.00005 -0.00014 -0.00090 -0.00103 1.62302 A2 1.56493 0.00004 -0.00048 0.00049 0.00000 1.56493 A3 2.10815 0.00008 0.00062 0.00062 0.00125 2.10939 A4 2.10815 0.00008 0.00062 0.00063 0.00125 2.10939 A5 1.55970 0.00002 0.00013 0.00028 0.00040 1.56011 A6 1.55970 0.00003 0.00013 0.00028 0.00040 1.56011 A7 1.55762 -0.00002 0.00017 -0.00009 0.00008 1.55770 A8 1.55762 -0.00003 0.00017 -0.00009 0.00008 1.55770 A9 2.06630 -0.00016 -0.00125 -0.00124 -0.00249 2.06381 A10 3.18898 -0.00001 -0.00062 -0.00041 -0.00103 3.18795 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.62619 -0.00004 -0.00007 -0.00087 -0.00094 1.62525 D2 -1.62619 0.00003 0.00007 0.00086 0.00094 -1.62525 D3 -1.55611 -0.00003 0.00048 -0.00050 -0.00002 -1.55613 D4 1.55611 0.00002 -0.00048 0.00050 0.00002 1.55613 D5 3.10481 0.00000 -0.00017 0.00038 0.00021 3.10502 D6 -1.55219 -0.00004 -0.00024 -0.00049 -0.00073 -1.55292 D7 1.54870 -0.00003 0.00031 -0.00012 0.00019 1.54888 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.002937 0.001800 NO RMS Displacement 0.001282 0.001200 NO Predicted change in Energy=-4.676954D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.074425 0.000000 -0.055596 2 17 0 -0.118004 0.000000 1.989585 3 17 0 2.044708 0.000000 -0.121143 4 9 0 -1.678646 0.000000 -0.080363 5 9 0 -0.082607 1.356164 -0.866437 6 9 0 -0.082607 -1.356164 -0.866437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.045645 0.000000 3 Cl 2.120147 3.022002 0.000000 4 F 1.604412 2.592352 3.723578 0.000000 5 F 1.580098 3.161849 2.630611 2.237058 0.000000 6 F 1.580098 3.161849 2.630611 2.237058 2.712327 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group CS[SG(Cl2FP),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.342672 0.134827 0.000000 2 17 0 -1.472799 1.077552 0.000000 3 17 0 -0.534831 -1.795201 0.000000 4 9 0 1.073690 1.563026 0.000000 5 9 0 1.073690 -0.216089 1.356164 6 9 0 1.073690 -0.216089 -1.356164 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2469023 1.8575215 1.4147226 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 535.0358530914 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 3.42D-03 NBF= 68 34 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 68 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/402291/Gau-16316.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000624 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=20863296. 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) = -1561.34847810 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0039 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.000222998 0.000000000 0.000114969 2 17 -0.000037430 0.000000000 -0.000066576 3 17 -0.000113943 0.000000000 -0.000031838 4 9 -0.000068137 0.000000000 0.000049023 5 9 -0.000001744 0.000055483 -0.000032789 6 9 -0.000001744 -0.000055483 -0.000032789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222998 RMS 0.000073837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112543 RMS 0.000039687 Search for a local minimum. Step number 11 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 4 5 6 7 8 9 10 11 DE= -2.59D-07 DEPred=-4.68D-07 R= 5.54D-01 Trust test= 5.54D-01 RLast= 3.83D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.03664 0.05218 0.07991 0.09012 0.12688 Eigenvalues --- 0.13382 0.18285 0.23075 0.25001 0.26147 Eigenvalues --- 0.33982 0.39804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.01129442D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92940 0.35386 -0.55097 0.20864 0.05907 Iteration 1 RMS(Cart)= 0.00027839 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000070 ClnCor: largest displacement from symmetrization is 3.98D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86571 -0.00007 -0.00038 0.00001 -0.00037 3.86534 R2 4.00650 -0.00011 -0.00043 -0.00050 -0.00093 4.00557 R3 3.03190 0.00007 0.00036 -0.00011 0.00025 3.03215 R4 2.98595 0.00006 0.00016 0.00018 0.00033 2.98628 R5 2.98595 0.00006 0.00016 0.00018 0.00033 2.98628 A1 1.62302 0.00003 0.00017 0.00041 0.00058 1.62360 A2 1.56493 -0.00003 -0.00033 0.00006 -0.00027 1.56466 A3 2.10939 0.00000 -0.00002 0.00011 0.00009 2.10948 A4 2.10939 0.00000 -0.00002 0.00011 0.00009 2.10948 A5 1.56011 -0.00001 0.00015 -0.00020 -0.00005 1.56006 A6 1.56011 -0.00001 0.00015 -0.00020 -0.00005 1.56006 A7 1.55770 0.00001 -0.00007 -0.00005 -0.00012 1.55758 A8 1.55770 0.00002 -0.00007 -0.00005 -0.00012 1.55758 A9 2.06381 0.00000 0.00002 -0.00022 -0.00020 2.06361 A10 3.18795 -0.00001 -0.00016 0.00047 0.00031 3.18826 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.62525 0.00003 0.00029 0.00036 0.00065 1.62590 D2 -1.62525 -0.00002 -0.00029 -0.00036 -0.00065 -1.62590 D3 -1.55613 0.00003 0.00042 -0.00004 0.00039 -1.55575 D4 1.55613 -0.00003 -0.00042 0.00004 -0.00039 1.55575 D5 3.10502 -0.00001 -0.00054 -0.00003 -0.00058 3.10444 D6 -1.55292 0.00002 -0.00025 0.00033 0.00007 -1.55285 D7 1.54888 0.00002 -0.00012 -0.00007 -0.00019 1.54869 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000704 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-1.280283D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0456 -DE/DX = -0.0001 ! ! R2 R(1,3) 2.1201 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.6044 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.5801 -DE/DX = 0.0001 ! ! R5 R(1,6) 1.5801 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 92.9923 -DE/DX = 0.0 ! ! A2 A(2,1,4) 89.6638 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.8593 -DE/DX = 0.0 ! ! A4 A(2,1,6) 120.8593 -DE/DX = 0.0 ! ! A5 A(3,1,5) 89.3876 -DE/DX = 0.0 ! ! A6 A(3,1,6) 89.3876 -DE/DX = 0.0 ! ! A7 A(4,1,5) 89.2494 -DE/DX = 0.0 ! ! A8 A(4,1,6) 89.2494 -DE/DX = 0.0 ! ! A9 A(5,1,6) 118.2476 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 182.6562 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 93.12 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -93.12 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -89.1598 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 89.1598 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 177.9044 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -88.9756 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 88.7445 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.074425 0.000000 -0.055596 2 17 0 -0.118004 0.000000 1.989585 3 17 0 2.044708 0.000000 -0.121143 4 9 0 -1.678646 0.000000 -0.080363 5 9 0 -0.082607 1.356164 -0.866437 6 9 0 -0.082607 -1.356164 -0.866437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.045645 0.000000 3 Cl 2.120147 3.022002 0.000000 4 F 1.604412 2.592352 3.723578 0.000000 5 F 1.580098 3.161849 2.630611 2.237058 0.000000 6 F 1.580098 3.161849 2.630611 2.237058 2.712327 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group CS[SG(Cl2FP),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.342672 0.134827 0.000000 2 17 0 -1.472799 1.077552 0.000000 3 17 0 -0.534831 -1.795201 0.000000 4 9 0 1.073690 1.563026 0.000000 5 9 0 1.073690 -0.216089 1.356164 6 9 0 1.073690 -0.216089 -1.356164 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2469023 1.8575215 1.4147226 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.59603-101.55579 -77.37359 -24.77328 -24.77328 Alpha occ. eigenvalues -- -24.73135 -9.51564 -9.47554 -7.27926 -7.27023 Alpha occ. eigenvalues -- -7.26853 -7.23864 -7.22961 -7.22954 -6.80971 Alpha occ. eigenvalues -- -4.97497 -4.97413 -4.97186 -1.30420 -1.26725 Alpha occ. eigenvalues -- -1.22180 -0.90975 -0.84560 -0.69705 -0.60086 Alpha occ. eigenvalues -- -0.57535 -0.56815 -0.52001 -0.50177 -0.49273 Alpha occ. eigenvalues -- -0.47522 -0.45519 -0.43315 -0.39589 -0.38495 Alpha occ. eigenvalues -- -0.37189 -0.33655 -0.32793 Alpha virt. eigenvalues -- -0.09676 0.01057 0.03369 0.09558 0.22648 Alpha virt. eigenvalues -- 0.25359 0.27887 0.30085 0.35747 0.40224 Alpha virt. eigenvalues -- 0.41850 0.44495 0.45352 0.48039 0.49528 Alpha virt. eigenvalues -- 0.52154 0.52949 0.55377 0.64098 0.70097 Alpha virt. eigenvalues -- 0.76582 0.81795 0.83587 0.84896 0.85389 Alpha virt. eigenvalues -- 0.88694 0.89382 0.90229 0.91062 1.10738 Alpha virt. eigenvalues -- 1.10797 1.14298 1.14846 1.16502 1.21588 Alpha virt. eigenvalues -- 1.25674 1.28792 1.35914 1.42014 1.44763 Alpha virt. eigenvalues -- 1.57196 1.70044 1.73934 1.74781 1.75602 Alpha virt. eigenvalues -- 1.76371 1.78495 1.82890 1.83303 1.90065 Alpha virt. eigenvalues -- 1.97107 2.00000 2.01398 2.02223 2.15294 Alpha virt. eigenvalues -- 2.59847 2.79167 2.84994 3.43276 4.08665 Alpha virt. eigenvalues -- 4.18619 4.21916 4.44222 4.66085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.479257 0.216636 0.243394 0.288730 0.298571 0.298571 2 Cl 0.216636 17.039859 -0.081257 -0.043823 -0.012674 -0.012674 3 Cl 0.243394 -0.081257 17.162418 -0.000361 -0.044487 -0.044487 4 F 0.288730 -0.043823 -0.000361 9.147775 -0.036526 -0.036526 5 F 0.298571 -0.012674 -0.044487 -0.036526 9.056467 -0.004209 6 F 0.298571 -0.012674 -0.044487 -0.036526 -0.004209 9.056467 Mulliken charges: 1 1 P 1.174841 2 Cl -0.106067 3 Cl -0.235221 4 F -0.319268 5 F -0.257142 6 F -0.257142 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.174841 2 Cl -0.106067 3 Cl -0.235221 4 F -0.319268 5 F -0.257142 6 F -0.257142 Electronic spatial extent (au): = 851.6026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2615 Y= 0.5729 Z= 0.0000 Tot= 0.6298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7521 YY= -54.9895 ZZ= -52.3219 XY= -1.8518 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2690 YY= -1.9683 ZZ= 0.6993 XY= -1.8518 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.8438 YYY= 5.8071 ZZZ= 0.0000 XYY= 2.6349 XXY= 3.1579 XXZ= 0.0000 XZZ= 4.4863 YZZ= 3.6646 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -325.6190 YYYY= -452.8156 ZZZZ= -152.5846 XXXY= -5.5637 XXXZ= 0.0000 YYYX= 3.8496 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -128.1750 XXZZ= -83.2545 YYZZ= -102.1727 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.2359 N-N= 5.350358530914D+02 E-N=-4.780663999044D+03 KE= 1.555269478781D+03 Symmetry A' KE= 1.327126269864D+03 Symmetry A" KE= 2.281432089173D+02 B after Tr= 0.059883 0.000000 0.047863 Rot= 1.000000 0.000000 0.000974 0.000000 Ang= 0.11 deg. Final structure in terms of initial Z-matrix: P Cl,1,B1 Cl,1,B2,2,A1 F,1,B3,2,A2,3,D1,0 F,1,B4,2,A3,3,D2,0 F,1,B5,2,A4,3,D3,0 Variables: B1=2.04564473 B2=2.12014702 B3=1.60441214 B4=1.5800979 B5=1.5800979 A1=92.99232201 A2=89.66384214 A3=120.85931624 A4=120.85931624 D1=180. D2=-91.07526281 D3=91.07526281 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\Cl2F3P1\ZDANOVSKAIA\29-Aug-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\PCl2F3 (aee)\\0,1 \P,-0.0747997358,0.,-0.0552107504\Cl,-0.1183784979,0.,1.9899697406\Cl, 2.044333813,0.,-0.120757514\F,-1.6790206924,0.,-0.0799782673\F,-0.0829 820362,1.3561635388,-0.8660515933\F,-0.0829820362,-1.3561635388,-0.866 0515933\\Version=EM64L-G09RevD.01\State=1-A'\HF=-1561.3484781\RMSD=5.2 64e-09\RMSF=7.384e-05\Dipole=-0.1567487,0.,0.1918773\Quadrupole=-2.084 9493,0.5199163,1.565033,0.,0.1147999,0.\PG=CS [SG(Cl2F1P1),X(F2)]\\@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 4 minutes 22.5 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:32:07 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-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: "/scratch/webmo-13362/402291/Gau-16316.chk" ------------ PCl2F3 (aee) ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,-0.0744250591,0.,-0.0555957651 Cl,0,-0.1180038212,0.,1.9895847258 Cl,0,2.0447084897,0.,-0.1211425287 F,0,-1.6786460157,0.,-0.0803632821 F,0,-0.0826073596,1.3561635388,-0.866436608 F,0,-0.0826073596,-1.3561635388,-0.866436608 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0456 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.1201 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6044 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5801 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.5801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 92.9923 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 89.6638 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 120.8593 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 120.8593 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 89.3876 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 89.3876 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 89.2494 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 89.2494 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 118.2476 calculate D2E/DX2 analytically ! ! A10 L(3,1,4,2,-1) 182.6562 calculate D2E/DX2 analytically ! ! A11 L(3,1,4,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,3) 93.12 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -93.12 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -89.1598 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,4) 89.1598 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 177.9044 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -88.9756 calculate D2E/DX2 analytically ! ! D7 D(4,1,6,5) 88.7445 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 -0.074425 0.000000 -0.055596 2 17 0 -0.118004 0.000000 1.989585 3 17 0 2.044708 0.000000 -0.121143 4 9 0 -1.678646 0.000000 -0.080363 5 9 0 -0.082607 1.356164 -0.866437 6 9 0 -0.082607 -1.356164 -0.866437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.045645 0.000000 3 Cl 2.120147 3.022002 0.000000 4 F 1.604412 2.592352 3.723578 0.000000 5 F 1.580098 3.161849 2.630611 2.237058 0.000000 6 F 1.580098 3.161849 2.630611 2.237058 2.712327 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group CS[SG(Cl2FP),X(F2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.342672 0.134827 0.000000 2 17 0 -1.472799 1.077552 0.000000 3 17 0 -0.534831 -1.795201 0.000000 4 9 0 1.073690 1.563026 0.000000 5 9 0 1.073690 -0.216089 1.356164 6 9 0 1.073690 -0.216089 -1.356164 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2469023 1.8575215 1.4147226 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 535.0358530914 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 3.42D-03 NBF= 68 34 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 68 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/402291/Gau-16316.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=20863296. 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) = -1561.34847810 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 102 NOA= 38 NOB= 38 NVA= 64 NVB= 64 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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=20813845. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.35D-14 5.56D-09 XBig12= 3.85D+01 3.92D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.35D-14 5.56D-09 XBig12= 5.13D+00 7.55D-01. 18 vectors produced by pass 2 Test12= 1.35D-14 5.56D-09 XBig12= 2.09D-01 1.24D-01. 18 vectors produced by pass 3 Test12= 1.35D-14 5.56D-09 XBig12= 4.54D-03 1.55D-02. 18 vectors produced by pass 4 Test12= 1.35D-14 5.56D-09 XBig12= 1.91D-05 1.15D-03. 18 vectors produced by pass 5 Test12= 1.35D-14 5.56D-09 XBig12= 7.15D-08 6.17D-05. 6 vectors produced by pass 6 Test12= 1.35D-14 5.56D-09 XBig12= 1.32D-10 2.46D-06. 3 vectors produced by pass 7 Test12= 1.35D-14 5.56D-09 XBig12= 1.21D-13 7.54D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 117 with 18 vectors. Isotropic polarizability for W= 0.000000 39.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.59603-101.55579 -77.37359 -24.77328 -24.77328 Alpha occ. eigenvalues -- -24.73135 -9.51564 -9.47554 -7.27926 -7.27023 Alpha occ. eigenvalues -- -7.26853 -7.23864 -7.22961 -7.22954 -6.80971 Alpha occ. eigenvalues -- -4.97497 -4.97413 -4.97186 -1.30420 -1.26725 Alpha occ. eigenvalues -- -1.22180 -0.90975 -0.84560 -0.69705 -0.60086 Alpha occ. eigenvalues -- -0.57535 -0.56815 -0.52001 -0.50177 -0.49273 Alpha occ. eigenvalues -- -0.47522 -0.45519 -0.43315 -0.39589 -0.38495 Alpha occ. eigenvalues -- -0.37189 -0.33655 -0.32793 Alpha virt. eigenvalues -- -0.09676 0.01057 0.03369 0.09558 0.22648 Alpha virt. eigenvalues -- 0.25359 0.27887 0.30085 0.35747 0.40224 Alpha virt. eigenvalues -- 0.41850 0.44495 0.45352 0.48039 0.49528 Alpha virt. eigenvalues -- 0.52154 0.52949 0.55377 0.64098 0.70097 Alpha virt. eigenvalues -- 0.76582 0.81795 0.83587 0.84896 0.85389 Alpha virt. eigenvalues -- 0.88694 0.89382 0.90229 0.91062 1.10738 Alpha virt. eigenvalues -- 1.10797 1.14298 1.14846 1.16502 1.21588 Alpha virt. eigenvalues -- 1.25674 1.28792 1.35914 1.42014 1.44763 Alpha virt. eigenvalues -- 1.57196 1.70044 1.73934 1.74781 1.75602 Alpha virt. eigenvalues -- 1.76371 1.78495 1.82890 1.83303 1.90065 Alpha virt. eigenvalues -- 1.97107 2.00000 2.01398 2.02223 2.15294 Alpha virt. eigenvalues -- 2.59847 2.79167 2.84994 3.43276 4.08665 Alpha virt. eigenvalues -- 4.18619 4.21916 4.44222 4.66085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.479257 0.216636 0.243394 0.288730 0.298571 0.298571 2 Cl 0.216636 17.039859 -0.081257 -0.043823 -0.012674 -0.012674 3 Cl 0.243394 -0.081257 17.162418 -0.000361 -0.044487 -0.044487 4 F 0.288730 -0.043823 -0.000361 9.147775 -0.036526 -0.036526 5 F 0.298571 -0.012674 -0.044487 -0.036526 9.056467 -0.004209 6 F 0.298571 -0.012674 -0.044487 -0.036526 -0.004209 9.056467 Mulliken charges: 1 1 P 1.174841 2 Cl -0.106067 3 Cl -0.235221 4 F -0.319268 5 F -0.257142 6 F -0.257142 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.174841 2 Cl -0.106067 3 Cl -0.235221 4 F -0.319268 5 F -0.257142 6 F -0.257142 APT charges: 1 1 P 2.685816 2 Cl -0.428892 3 Cl -0.484328 4 F -0.592588 5 F -0.590004 6 F -0.590004 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.685816 2 Cl -0.428892 3 Cl -0.484328 4 F -0.592588 5 F -0.590004 6 F -0.590004 Electronic spatial extent (au): = 851.6026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2615 Y= 0.5729 Z= 0.0000 Tot= 0.6298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7521 YY= -54.9895 ZZ= -52.3219 XY= -1.8518 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2690 YY= -1.9683 ZZ= 0.6993 XY= -1.8518 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.8438 YYY= 5.8071 ZZZ= 0.0000 XYY= 2.6349 XXY= 3.1579 XXZ= 0.0000 XZZ= 4.4863 YZZ= 3.6646 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -325.6190 YYYY= -452.8156 ZZZZ= -152.5847 XXXY= -5.5637 XXXZ= 0.0000 YYYX= 3.8496 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -128.1750 XXZZ= -83.2545 YYZZ= -102.1727 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.2359 N-N= 5.350358530914D+02 E-N=-4.780663996056D+03 KE= 1.555269478206D+03 Symmetry A' KE= 1.327126269355D+03 Symmetry A" KE= 2.281432088517D+02 Exact polarizability: 41.463 -2.095 47.990 0.000 0.000 28.671 Approx polarizability: 62.238 -3.328 69.401 0.000 0.000 42.232 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -8.3040 0.0010 0.0039 0.0040 6.5745 7.0303 Low frequencies --- 120.8501 143.9588 278.9336 Diagonal vibrational polarizability: 18.2037089 28.5842941 7.8802271 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A' Frequencies -- 120.8472 143.9582 278.9336 Red. masses -- 22.8484 21.1216 29.6831 Frc consts -- 0.1966 0.2579 1.3607 IR Inten -- 0.0027 0.4392 1.1603 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.08 0.05 0.00 0.00 -0.20 -0.07 0.00 2 17 0.00 0.00 0.40 -0.11 -0.10 0.00 -0.03 0.63 0.00 3 17 0.00 0.00 -0.27 -0.29 0.16 0.00 0.31 -0.37 0.00 4 9 0.00 0.00 -0.47 -0.34 0.19 0.00 -0.38 0.02 0.00 5 9 -0.37 0.32 0.17 0.49 -0.15 -0.30 0.09 -0.19 -0.20 6 9 0.37 -0.32 0.17 0.49 -0.15 0.30 0.09 -0.19 0.20 4 5 6 A" A' A' Frequencies -- 335.1870 361.7058 404.4885 Red. masses -- 23.0695 28.7265 25.5262 Frc consts -- 1.5271 2.2143 2.4606 IR Inten -- 6.4110 5.8053 32.2646 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.37 0.07 0.05 0.00 -0.03 -0.30 0.00 2 17 0.00 0.00 0.14 0.48 -0.06 0.00 0.39 -0.03 0.00 3 17 0.00 0.00 0.37 -0.36 -0.50 0.00 0.15 0.41 0.00 4 9 0.00 0.00 0.12 -0.30 0.34 0.00 -0.68 -0.05 0.00 5 9 -0.47 -0.27 -0.22 -0.02 0.30 0.04 -0.13 -0.09 0.16 6 9 0.47 0.27 -0.22 -0.02 0.30 -0.04 -0.13 -0.09 -0.16 7 8 9 A" A' A' Frequencies -- 470.9227 478.0277 550.8614 Red. masses -- 19.7258 22.4456 23.3249 Frc consts -- 2.5774 3.0220 4.1702 IR Inten -- 10.3289 100.0397 97.0699 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.23 -0.11 0.39 0.00 0.51 0.06 0.00 2 17 0.00 0.00 0.06 0.22 -0.18 0.00 -0.23 0.11 0.00 3 17 0.00 0.00 -0.03 0.11 0.03 0.00 -0.06 -0.07 0.00 4 9 0.00 0.00 0.66 0.09 0.40 0.00 -0.17 0.41 0.00 5 9 0.04 0.47 -0.17 -0.26 -0.38 -0.28 -0.07 -0.29 0.38 6 9 -0.04 -0.47 -0.17 -0.26 -0.38 0.28 -0.07 -0.29 -0.38 10 11 12 A' A' A" Frequencies -- 841.6816 866.2944 977.3483 Red. masses -- 23.2410 22.4907 23.6802 Frc consts -- 9.7007 9.9445 13.3271 IR Inten -- 217.7787 297.0604 180.5380 Atom AN X Y Z X Y Z X Y Z 1 15 -0.26 0.52 0.00 0.46 0.28 0.00 0.00 0.00 0.62 2 17 0.08 -0.05 0.00 -0.02 0.01 0.00 0.00 0.00 -0.02 3 17 -0.01 -0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 4 9 -0.18 -0.40 0.00 -0.33 -0.60 0.00 0.00 0.00 -0.01 5 9 0.25 -0.13 0.39 -0.18 0.08 -0.29 -0.24 0.11 -0.48 6 9 0.25 -0.13 -0.39 -0.18 0.08 0.29 0.24 -0.11 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 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: 157.90668 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 803.213021 971.585650 1275.685583 X 0.054616 0.998507 0.000000 Y 0.998507 -0.054616 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10783 0.08915 0.06790 Rotational constants (GHZ): 2.24690 1.85752 1.41472 Zero-point vibrational energy 34872.7 (Joules/Mol) 8.33477 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.87 207.12 401.32 482.26 520.41 (Kelvin) 581.97 677.55 687.77 792.57 1210.99 1246.40 1406.18 Zero-point correction= 0.013282 (Hartree/Particle) Thermal correction to Energy= 0.019788 Thermal correction to Enthalpy= 0.020732 Thermal correction to Gibbs Free Energy= -0.018501 Sum of electronic and zero-point Energies= -1561.335196 Sum of electronic and thermal Energies= -1561.328690 Sum of electronic and thermal Enthalpies= -1561.327746 Sum of electronic and thermal Free Energies= -1561.366979 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 12.417 21.418 82.573 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.080 Rotational 0.889 2.981 28.389 Vibrational 10.640 15.456 13.104 Vibration 1 0.609 1.932 3.087 Vibration 2 0.616 1.909 2.751 Vibration 3 0.679 1.713 1.540 Vibration 4 0.716 1.605 1.235 Vibration 5 0.736 1.551 1.115 Vibration 6 0.770 1.460 0.946 Vibration 7 0.828 1.315 0.735 Vibration 8 0.835 1.299 0.715 Vibration 9 0.906 1.138 0.542 Q Log10(Q) Ln(Q) Total Bot 0.323473D+09 8.509838 19.594625 Total V=0 0.416159D+15 14.619259 33.662088 Vib (Bot) 0.116120D-04 -4.935093 -11.363470 Vib (Bot) 1 0.169071D+01 0.228069 0.525148 Vib (Bot) 2 0.141094D+01 0.149507 0.344253 Vib (Bot) 3 0.689662D+00 -0.161364 -0.371554 Vib (Bot) 4 0.555651D+00 -0.255198 -0.587615 Vib (Bot) 5 0.506163D+00 -0.295709 -0.680896 Vib (Bot) 6 0.439194D+00 -0.357344 -0.822814 Vib (Bot) 7 0.357900D+00 -0.446239 -1.027502 Vib (Bot) 8 0.350459D+00 -0.455362 -1.048511 Vib (Bot) 9 0.284650D+00 -0.545689 -1.256494 Vib (V=0) 0.149393D+02 1.174329 2.703992 Vib (V=0) 1 0.226309D+01 0.354702 0.816732 Vib (V=0) 2 0.199691D+01 0.300358 0.691601 Vib (V=0) 3 0.135184D+01 0.130926 0.301467 Vib (V=0) 4 0.124749D+01 0.096039 0.221137 Vib (V=0) 5 0.121148D+01 0.083316 0.191841 Vib (V=0) 6 0.116550D+01 0.066513 0.153151 Vib (V=0) 7 0.111489D+01 0.047233 0.108758 Vib (V=0) 8 0.111059D+01 0.045554 0.104893 Vib (V=0) 9 0.107535D+01 0.031549 0.072645 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.779931D+08 7.892056 18.172130 Rotational 0.357169D+06 5.552874 12.785965 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000223099 0.000000000 0.000114991 2 17 -0.000037446 0.000000000 -0.000066589 3 17 -0.000113984 0.000000000 -0.000031840 4 9 -0.000068144 0.000000000 0.000049019 5 9 -0.000001763 0.000055481 -0.000032791 6 9 -0.000001763 -0.000055481 -0.000032791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223099 RMS 0.000073861 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112584 RMS 0.000039694 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 --- 0.04212 0.04957 0.05546 0.12835 0.14629 Eigenvalues --- 0.15799 0.17057 0.20853 0.28262 0.33045 Eigenvalues --- 0.38429 0.39806 Angle between quadratic step and forces= 38.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023152 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.26D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86571 -0.00007 0.00000 -0.00033 -0.00033 3.86538 R2 4.00650 -0.00011 0.00000 -0.00103 -0.00103 4.00547 R3 3.03190 0.00007 0.00000 0.00031 0.00031 3.03221 R4 2.98595 0.00006 0.00000 0.00023 0.00023 2.98618 R5 2.98595 0.00006 0.00000 0.00023 0.00023 2.98618 A1 1.62302 0.00003 0.00000 0.00039 0.00039 1.62341 A2 1.56493 -0.00003 0.00000 -0.00031 -0.00031 1.56462 A3 2.10939 0.00000 0.00000 -0.00003 -0.00003 2.10936 A4 2.10939 0.00000 0.00000 -0.00003 -0.00003 2.10936 A5 1.56011 -0.00001 0.00000 0.00007 0.00007 1.56017 A6 1.56011 -0.00001 0.00000 0.00007 0.00007 1.56017 A7 1.55770 0.00001 0.00000 -0.00011 -0.00011 1.55759 A8 1.55770 0.00002 0.00000 -0.00011 -0.00011 1.55759 A9 2.06381 0.00000 0.00000 0.00004 0.00004 2.06385 A10 3.18795 -0.00001 0.00000 0.00009 0.00009 3.18804 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.62525 0.00003 0.00000 0.00050 0.00050 1.62575 D2 -1.62525 -0.00002 0.00000 -0.00050 -0.00050 -1.62575 D3 -1.55613 0.00003 0.00000 0.00042 0.00042 -1.55571 D4 1.55613 -0.00003 0.00000 -0.00042 -0.00042 1.55571 D5 3.10502 -0.00001 0.00000 -0.00060 -0.00060 3.10441 D6 -1.55292 0.00002 0.00000 -0.00011 -0.00011 -1.55303 D7 1.54888 0.00002 0.00000 -0.00018 -0.00018 1.54870 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000525 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-1.266092D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0456 -DE/DX = -0.0001 ! ! R2 R(1,3) 2.1201 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.6044 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.5801 -DE/DX = 0.0001 ! ! R5 R(1,6) 1.5801 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 92.9923 -DE/DX = 0.0 ! ! A2 A(2,1,4) 89.6638 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.8593 -DE/DX = 0.0 ! ! A4 A(2,1,6) 120.8593 -DE/DX = 0.0 ! ! A5 A(3,1,5) 89.3876 -DE/DX = 0.0 ! ! A6 A(3,1,6) 89.3876 -DE/DX = 0.0 ! ! A7 A(4,1,5) 89.2494 -DE/DX = 0.0 ! ! A8 A(4,1,6) 89.2494 -DE/DX = 0.0 ! ! A9 A(5,1,6) 118.2476 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 182.6562 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 93.12 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -93.12 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -89.1598 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 89.1598 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 177.9044 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -88.9756 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 88.7445 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\Cl2F3P1\ZDANOVSKAIA\29-Aug-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\PCl2F3 (aee)\\0,1\P,-0.0744250591,0.,-0.0555957651\Cl,-0.118003 8212,0.,1.9895847258\Cl,2.0447084897,0.,-0.1211425287\F,-1.6786460157, 0.,-0.0803632821\F,-0.0826073596,1.3561635388,-0.866436608\F,-0.082607 3596,-1.3561635388,-0.866436608\\Version=EM64L-G09RevD.01\State=1-A'\H F=-1561.3484781\RMSD=2.917e-09\RMSF=7.386e-05\ZeroPoint=0.0132823\Ther mal=0.0197881\Dipole=-0.1567479,0.,0.1918771\DipoleDeriv=3.250772,0.,- 0.0283466,0.,2.0708842,0.,-0.0136896,0.,2.7357924,-0.28327,0.,0.096904 1,0.,-0.146467,0.,0.2265397,0.,-0.8569379,-0.8831719,0.,0.1828926,0.,- 0.2294814,0.,0.098671,0.,-0.340331,-0.9129002,0.,-0.1949057,0.,-0.3480 18,0.,-0.092382,0.,-0.5168455,-0.5857149,0.0636709,-0.0282722,0.192056 8,-0.6734589,0.2598271,-0.1095695,0.2634283,-0.510839,-0.5857149,-0.06 36709,-0.0282722,-0.1920568,-0.6734589,-0.2598271,-0.1095695,-0.263428 3,-0.510839\Polar=45.0549745,0.,28.6713109,-3.8640713,0.,44.3977625\PG =CS [SG(Cl2F1P1),X(F2)]\NImag=0\\0.47584684,0.,0.61842206,0.00241181,0 .,0.46322208,-0.02781421,0.,0.00733528,0.05173532,0.,-0.03481221,0.,0. ,0.01119470,0.00473752,0.,-0.13379529,0.00194271,0.,0.18010588,-0.0771 0878,0.,0.00515341,-0.01610570,0.,0.01290439,0.14868958,0.,-0.02694079 ,0.,0.,0.00713131,0.,0.,0.03314324,0.00670260,0.,-0.03163222,0.0236629 2,0.,-0.01438596,-0.00101870,0.,0.03588347,-0.26638890,0.,-0.00061903, -0.01594428,0.,-0.01913506,-0.00415165,0.,0.00036754,0.34172967,0.,-0. 05053983,0.,0.,0.01027733,0.,0.,0.00172611,0.,0.,0.07056963,-0.0162160 0,0.,-0.05308636,-0.03148875,0.,-0.02664898,-0.00076914,0.,0.00252364, -0.00146857,0.,0.06949666,-0.05226748,0.01091724,-0.00714074,0.0040644 4,-0.00072733,-0.00022479,-0.02566172,0.02481613,-0.01485718,-0.027622 42,-0.04045895,0.02497123,0.09399860,-0.00352671,-0.25306461,0.1159468 1,-0.00017317,0.00310443,0.00194722,0.01614896,-0.00752994,0.01047276, -0.01939338,-0.01601662,0.01852671,0.00619860,0.27757751,0.00118203,0. 12605698,-0.12235410,-0.00072608,0.00638135,-0.00263783,-0.00813499,0. 00905986,0.00380554,0.01042756,0.01657792,0.00385752,-0.00369213,-0.15 248480,0.11039869,-0.05226748,-0.01091724,-0.00714074,0.00406444,0.000 72733,-0.00022479,-0.02566172,-0.02481613,-0.01485718,-0.02762242,0.04 045895,0.02497123,0.00748859,0.00074569,0.00094361,0.09399860,0.003526 71,-0.25306461,-0.11594681,0.00017317,0.00310443,-0.00194722,-0.016148 96,-0.00752994,-0.01047276,0.01939338,-0.01601662,-0.01852671,-0.00074 569,-0.00407077,-0.00559131,-0.00619860,0.27757751,0.00118203,-0.12605 698,-0.12235410,-0.00072608,-0.00638135,-0.00263783,-0.00813499,-0.009 05986,0.00380554,0.01042756,-0.01657792,0.00385752,0.00094361,0.005591 31,0.00693018,-0.00369213,0.15248480,0.11039869\\-0.00022310,0.,-0.000 11499,0.00003745,0.,0.00006659,0.00011398,0.,0.00003184,0.00006814,0., -0.00004902,0.00000176,-0.00005548,0.00003279,0.00000176,0.00005548,0. 00003279\\\@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 1 minutes 16.8 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:32:14 2019.