Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402289/Gau-13276.inp" -scrdir="/scratch/webmo-13362/402289/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13277. 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 (eee) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P F 1 B1 Cl 1 B2 2 A1 Cl 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 9 0 0.000000 0.000000 2.070579 3 17 0 2.177841 0.000000 0.000000 4 17 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 F 2.070579 0.000000 3 Cl 2.177841 3.005044 0.000000 4 Cl 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 C3H[O(P),C3(Cl.Cl),SGH(F3)] Deg. of freedom 2 Full point group C3H NOp 6 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 0.000000 0.000000 0.000000 2 9 0 0.000000 2.070579 0.000000 3 17 0 0.000000 0.000000 2.177841 4 17 0 0.000000 0.000000 -2.177841 5 9 0 1.793174 -1.035289 0.000000 6 9 0 -1.793174 -1.035289 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0682131 1.1134354 1.1134354 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 66 symmetry adapted basis functions of A' symmetry. There are 36 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 460.0496317423 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 9.70D-03 NBF= 66 36 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 66 36 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') (E') (E') (A") (A') (A') (A") (E') (E') (E") (E") (A') (E') (E') (A") (A') (E') (E') (A') (A") (A') (E') (E') (A") (E') (E') (E") (E") (A') (A') (A") (E') (E') (E") (E") Virtual (A') (E') (E') (A") (A') (A") (E') (E') (A') (E") (E") (A") (E') (E') (A') (E") (E") (E') (E') (A') (A") (E") (E") (E') (E') (E') (E') (E") (E") (E') (E') (A') (A') (A") (E") (E") (E') (E') (A') (A") (E') (E') (A') (A') (E") (E") (A") (E') (E') (E") (E") (A') (E') (E') (A") (A') (E') (E') (A') (E') (E') (A') (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=20827196. 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 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1561.12870844 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (E') (E') (A") (A') (A') (A") (E') (E') (E") (E") (A') (E') (E') (A") (A') (E') (E') (A') (A") (A') (A") (E') (E') (E") (E") (A') (E') (E') (A') (A") (E') (E') (E") (E") Virtual (A') (E') (E') (A") (A') (A") (E') (E') (A') (E") (E") (A") (E') (E') (A') (E") (E") (E') (E') (A') (A") (E") (E") (E') (E') (E') (E') (E") (E") (A") (E') (E') (A') (A') (A') (E") (E") (E') (E') (A") (E') (E') (A') (A') (E") (E") (A") (E') (E') (E") (E") (E') (E') (A') (A') (A") (E') (E') (A') (E') (E') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.62108-101.62108 -77.39308 -24.71803 -24.71803 Alpha occ. eigenvalues -- -24.71803 -9.53718 -9.53716 -7.30222 -7.30221 Alpha occ. eigenvalues -- -7.29060 -7.29060 -7.29060 -7.29060 -6.82866 Alpha occ. eigenvalues -- -4.99273 -4.99273 -4.99053 -1.14731 -1.14156 Alpha occ. eigenvalues -- -1.14156 -0.90314 -0.88715 -0.68814 -0.51491 Alpha occ. eigenvalues -- -0.48800 -0.48800 -0.41920 -0.41920 -0.40945 Alpha occ. eigenvalues -- -0.40848 -0.40848 -0.39932 -0.39581 -0.37783 Alpha occ. eigenvalues -- -0.37783 -0.37065 -0.37065 Alpha virt. eigenvalues -- -0.24734 -0.13687 -0.13687 -0.05067 0.23992 Alpha virt. eigenvalues -- 0.25985 0.26319 0.26319 0.33942 0.36288 Alpha virt. eigenvalues -- 0.36288 0.41928 0.44045 0.44045 0.49296 Alpha virt. eigenvalues -- 0.51578 0.51578 0.53914 0.53914 0.56412 Alpha virt. eigenvalues -- 0.66528 0.80547 0.80547 0.80659 0.80659 Alpha virt. eigenvalues -- 0.82330 0.82330 0.84569 0.84569 1.06346 Alpha virt. eigenvalues -- 1.07511 1.07511 1.07526 1.15618 1.16122 Alpha virt. eigenvalues -- 1.22232 1.22232 1.26675 1.26675 1.38991 Alpha virt. eigenvalues -- 1.57079 1.57079 1.59609 1.81145 1.84047 Alpha virt. eigenvalues -- 1.84047 1.84654 1.85198 1.85198 1.85454 Alpha virt. eigenvalues -- 1.85454 1.88319 1.88319 1.88753 1.90103 Alpha virt. eigenvalues -- 1.91553 2.04671 2.04671 3.27613 3.68886 Alpha virt. eigenvalues -- 3.68886 3.84442 4.17357 4.23034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.114962 0.174339 0.136831 0.136831 0.174339 0.174339 2 F 0.174339 9.189848 -0.021302 -0.021302 -0.000309 -0.000309 3 Cl 0.136831 -0.021302 16.989707 0.000104 -0.021302 -0.021302 4 Cl 0.136831 -0.021302 0.000104 16.989707 -0.021302 -0.021302 5 F 0.174339 -0.000309 -0.021302 -0.021302 9.189848 -0.000309 6 F 0.174339 -0.000309 -0.021302 -0.021302 -0.000309 9.189848 Mulliken charges: 1 1 P 1.088360 2 F -0.320964 3 Cl -0.062734 4 Cl -0.062734 5 F -0.320964 6 F -0.320964 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.088360 2 F -0.320964 3 Cl -0.062734 4 Cl -0.062734 5 F -0.320964 6 F -0.320964 Electronic spatial extent (au): = 1109.3610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.1634 YY= -57.1634 ZZ= -47.2241 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3131 YY= -3.3131 ZZ= 6.6262 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -6.1429 ZZZ= 0.0000 XYY= 0.0002 XXY= 6.1429 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -247.5146 YYYY= -247.5146 ZZZZ= -664.3122 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -82.5049 XXZZ= -166.3115 YYZZ= -166.3115 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.600496317423D+02 E-N=-4.630199428659D+03 KE= 1.553914420565D+03 Symmetry A' KE= 1.044807561879D+03 Symmetry A" KE= 5.091068586860D+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 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000017949 -0.096675773 3 17 -0.039324586 0.000000000 0.000000000 4 17 0.039324586 0.000000000 0.000000000 5 9 0.000000000 -0.083732650 0.048322342 6 9 0.000000000 0.083714701 0.048353431 ------------------------------------------------------------------- Cartesian Forces: Max 0.096675773 RMS 0.041587567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096675773 RMS 0.036790513 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 0.10177 0.12688 Eigenvalues --- 0.12688 0.12688 0.18625 0.20201 0.20201 Eigenvalues --- 0.25000 0.25000 RFO step: Lambda=-1.22137207D-01 EMin= 4.24897017D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.06255432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.23D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91283 -0.09668 0.00000 -0.16783 -0.16783 3.74500 R2 4.11552 -0.03932 0.00000 -0.05245 -0.05245 4.06308 R3 4.11552 -0.03932 0.00000 -0.05245 -0.05245 4.06308 R4 3.91283 -0.09668 0.00000 -0.16783 -0.16783 3.74500 R5 3.91283 -0.09668 0.00000 -0.16783 -0.16783 3.74500 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.096676 0.000450 NO RMS Force 0.036791 0.000300 NO Maximum Displacement 0.167828 0.001800 NO RMS Displacement 0.062554 0.001200 NO Predicted change in Energy=-4.688319D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.981768 3 17 0 2.150088 0.000000 0.000000 4 17 0 -2.150088 0.000000 0.000000 5 9 0 0.000000 1.716261 -0.990884 6 9 0 0.000000 -1.716261 -0.990884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.981768 0.000000 3 Cl 2.150088 2.924087 0.000000 4 Cl 2.150088 2.924087 4.300176 0.000000 5 F 1.981768 3.432523 2.924087 2.924087 0.000000 6 F 1.981768 3.432523 2.924087 2.924087 3.432523 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group D3H[O(P),C3(Cl.Cl),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Omega: Change in point group or standard orientation. Old FWG=C03H [O(P1),C3(Cl1.Cl1),SGH(F3)] New FWG=D03H [O(P1),C3(Cl1.Cl1),3C2(F1)] Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.981768 0.000000 3 17 0 0.000000 0.000000 2.150088 4 17 0 0.000000 0.000000 -2.150088 5 9 0 1.716261 -0.990884 0.000000 6 9 0 -1.716261 -0.990884 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2577362 1.1611633 1.1611633 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 472.8233965036 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 9.79D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/402289/Gau-13277.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A2") (A1') (A1') (E') (E') (A2") (A1') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A2") (E') (E') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 9.98D-02 ExpMax= 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=17398378. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. DSYEVD-2 returned Info= 5458 IAlg= 4 N= 102 NDim= 102 NE2= 293576 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 5458 IAlg= 4 N= 102 NDim= 102 NE2= 293576 trying DSYEV. SCF Done: E(RB3LYP) = -1561.18153240 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.097246005 3 17 -0.033814110 0.000000000 0.000000000 4 17 0.033814110 0.000000000 0.000000000 5 9 0.000000000 -0.084217511 0.048623003 6 9 0.000000000 0.084217511 0.048623003 ------------------------------------------------------------------- Cartesian Forces: Max 0.097246005 RMS 0.041269537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097246005 RMS 0.036509168 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= -5.28D-02 DEPred=-4.69D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.13D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00155 0.04249 0.06564 0.09218 0.10177 Eigenvalues --- 0.12688 0.12688 0.18625 0.20201 0.25000 Eigenvalues --- 0.25000 0.40552 RFO could not converge Lambda in 999 iterations. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= 0.01825458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.41D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.74500 -0.09725 0.00000 -0.04862 -0.04862 3.69638 R2 4.06308 -0.03381 0.00000 -0.01691 -0.01691 4.04617 R3 4.06308 -0.03381 0.00000 -0.01691 -0.01691 4.04617 R4 3.74500 -0.09725 0.00000 -0.04862 -0.04862 3.69638 R5 3.74500 -0.09725 0.00000 -0.04862 -0.04862 3.69638 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.097246 0.000450 NO RMS Force 0.036509 0.000300 NO Maximum Displacement 0.048623 0.001800 NO RMS Displacement 0.018255 0.001200 NO Predicted change in Energy=-1.530975D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.956038 3 17 0 2.141141 0.000000 0.000000 4 17 0 -2.141141 0.000000 0.000000 5 9 0 0.000000 1.693978 -0.978019 6 9 0 0.000000 -1.693978 -0.978019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.956038 0.000000 3 Cl 2.141141 2.900098 0.000000 4 Cl 2.141141 2.900098 4.282282 0.000000 5 F 1.956038 3.387957 2.900098 2.900098 0.000000 6 F 1.956038 3.387957 2.900098 2.900098 3.387957 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group D3H[O(P),C3(Cl.Cl),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.956038 0.000000 3 17 0 0.000000 0.000000 2.141141 4 17 0 0.000000 0.000000 -2.141141 5 9 0 1.693978 -0.978019 0.000000 6 9 0 -1.693978 -0.978019 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3175245 1.1762229 1.1762229 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 476.7860169934 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 9.47D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/402289/Gau-13277.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 (A2") (A1') (A1') (A1') (E') (E') (A2") (A1') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') (A2") (E') (E') (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 9.98D-02 ExpMax= 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=17398378. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1561.19678585 A.U. after 12 cycles NFock= 12 Conv=0.25D-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 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.096638468 3 17 -0.031668852 0.000000000 0.000000000 4 17 0.031668852 0.000000000 0.000000000 5 9 0.000000000 -0.083691369 0.048319234 6 9 0.000000000 0.083691369 0.048319234 ------------------------------------------------------------------- Cartesian Forces: Max 0.096638468 RMS 0.040840348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096638468 RMS 0.036129485 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 1 2 3 DE= -1.53D-02 DEPred=-1.53D-02 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 8.75D-02 DXNew= 8.4853D-01 2.6264D-01 Trust test= 9.96D-01 RLast= 8.75D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01596 0.04249 0.06564 0.09218 0.10177 Eigenvalues --- 0.12688 0.12688 0.18625 0.19912 0.20201 Eigenvalues --- 0.25000 0.25000 RFO step: Lambda=-4.09029582D-04 EMin= 1.59557728D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05277593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.72D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.69638 -0.09664 -0.09725 -0.04852 -0.14577 3.55061 R2 4.04617 -0.03167 -0.03381 0.02122 -0.01260 4.03357 R3 4.04617 -0.03167 -0.03381 0.02122 -0.01260 4.03357 R4 3.69638 -0.09664 -0.09725 -0.04852 -0.14577 3.55061 R5 3.69638 -0.09664 -0.09725 -0.04852 -0.14577 3.55061 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.096638 0.000450 NO RMS Force 0.036129 0.000300 NO Maximum Displacement 0.145768 0.001800 NO RMS Displacement 0.052776 0.001200 NO Predicted change in Energy=-4.253805D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.878901 3 17 0 2.134476 0.000000 0.000000 4 17 0 -2.134476 0.000000 0.000000 5 9 0 0.000000 1.627176 -0.939450 6 9 0 0.000000 -1.627176 -0.939450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.878901 0.000000 3 Cl 2.134476 2.843634 0.000000 4 Cl 2.134476 2.843634 4.268951 0.000000 5 F 1.878901 3.254352 2.843634 2.843634 0.000000 6 F 1.878901 3.254352 2.843634 2.843634 3.254352 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group D3H[O(P),C3(Cl.Cl),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.878901 0.000000 3 17 0 0.000000 0.000000 2.134476 4 17 0 0.000000 0.000000 -2.134476 5 9 0 1.627176 -0.939450 0.000000 6 9 0 -1.627176 -0.939450 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5117190 1.2054663 1.2054663 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 486.6735936057 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 8.51D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/402289/Gau-13277.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 (A2") (A1') (A1') (A1') (E') (E') (A2") (A1') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') (A2") (E') (E') (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 9.98D-02 ExpMax= 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=17398378. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1561.23905003 A.U. after 13 cycles NFock= 13 Conv=0.15D-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 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.092477678 3 17 -0.028334796 0.000000000 0.000000000 4 17 0.028334796 0.000000000 0.000000000 5 9 0.000000000 -0.080088018 0.046238839 6 9 0.000000000 0.080088018 0.046238839 ------------------------------------------------------------------- Cartesian Forces: Max 0.092477678 RMS 0.038917351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092477678 RMS 0.034428302 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 2 3 4 DE= -4.23D-02 DEPred=-4.25D-02 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 8.4853D-01 7.5931D-01 Trust test= 9.94D-01 RLast= 2.53D-01 DXMaxT set to 7.59D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02828 0.04249 0.06564 0.09218 0.10177 Eigenvalues --- 0.12688 0.12688 0.18625 0.20201 0.22154 Eigenvalues --- 0.25000 0.25000 RFO step: Lambda=-1.93278865D-03 EMin= 2.82808389D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07693712 RMS(Int)= 0.02129065 Iteration 2 RMS(Cart)= 0.02129065 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.93D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.55061 -0.09248 -0.29154 0.03258 -0.25895 3.29166 R2 4.03357 -0.02833 -0.02519 -0.06465 -0.08985 3.94373 R3 4.03357 -0.02833 -0.02519 -0.06465 -0.08985 3.94373 R4 3.55061 -0.09248 -0.29154 0.03258 -0.25895 3.29166 R5 3.55061 -0.09248 -0.29154 0.03258 -0.25895 3.29166 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.092478 0.000450 NO RMS Force 0.034428 0.000300 NO Maximum Displacement 0.258951 0.001800 NO RMS Displacement 0.097202 0.001200 NO Predicted change in Energy=-7.212205D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.741870 3 17 0 2.086932 0.000000 0.000000 4 17 0 -2.086932 0.000000 0.000000 5 9 0 0.000000 1.508504 -0.870935 6 9 0 0.000000 -1.508504 -0.870935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.741870 0.000000 3 Cl 2.086932 2.718344 0.000000 4 Cl 2.086932 2.718344 4.173863 0.000000 5 F 1.741870 3.017007 2.718344 2.718344 0.000000 6 F 1.741870 3.017007 2.718344 2.718344 3.017007 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group D3H[O(P),C3(Cl.Cl),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.741870 0.000000 3 17 0 0.000000 0.000000 2.086932 4 17 0 0.000000 0.000000 -2.086932 5 9 0 1.508504 -0.870935 0.000000 6 9 0 -1.508504 -0.870935 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9224521 1.2923198 1.2923198 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 510.3258405411 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 6.78D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/402289/Gau-13277.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 (A2") (A1') (A1') (A1') (E') (E') (A2") (A1') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 9.98D-02 ExpMax= 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=17398378. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1561.30706533 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0043 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 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.069463680 3 17 -0.009838786 0.000000000 0.000000000 4 17 0.009838786 0.000000000 0.000000000 5 9 0.000000000 -0.060157312 0.034731840 6 9 0.000000000 0.060157312 0.034731840 ------------------------------------------------------------------- Cartesian Forces: Max 0.069463680 RMS 0.028547438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069463680 RMS 0.025254541 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= -6.80D-02 DEPred=-7.21D-02 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 4.66D-01 DXNew= 1.2770D+00 1.3985D+00 Trust test= 9.43D-01 RLast= 4.66D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04249 0.06564 0.08362 0.09218 0.10177 Eigenvalues --- 0.12688 0.12688 0.16509 0.18625 0.20201 Eigenvalues --- 0.25000 0.25000 RFO step: Lambda=-8.49669879D-03 EMin= 4.24897017D-02 Quartic linear search produced a step of 1.14566. Iteration 1 RMS(Cart)= 0.07345849 RMS(Int)= 0.06218158 Iteration 2 RMS(Cart)= 0.06218158 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.44D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29166 -0.06946 -0.29667 -0.07550 -0.37217 2.91948 R2 3.94373 -0.00984 -0.10293 0.14827 0.04534 3.98907 R3 3.94373 -0.00984 -0.10293 0.14827 0.04534 3.98907 R4 3.29166 -0.06946 -0.29667 -0.07550 -0.37217 2.91948 R5 3.29166 -0.06946 -0.29667 -0.07550 -0.37217 2.91948 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.069464 0.000450 NO RMS Force 0.025255 0.000300 NO Maximum Displacement 0.372173 0.001800 NO RMS Displacement 0.135076 0.001200 NO Predicted change in Energy=-5.907383D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.544925 3 17 0 2.110925 0.000000 0.000000 4 17 0 -2.110925 0.000000 0.000000 5 9 0 0.000000 1.337944 -0.772462 6 9 0 0.000000 -1.337944 -0.772462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.544924 0.000000 3 Cl 2.110925 2.615873 0.000000 4 Cl 2.110925 2.615873 4.221849 0.000000 5 F 1.544924 2.675888 2.615873 2.615873 0.000000 6 F 1.544924 2.675888 2.615873 2.615873 2.675888 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group D3H[O(P),C3(Cl.Cl),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.544924 0.000000 3 17 0 0.000000 0.000000 2.110925 4 17 0 0.000000 0.000000 -2.110925 5 9 0 1.337944 -0.772462 0.000000 6 9 0 -1.337944 -0.772462 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7150473 1.3311343 1.3311343 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 536.5580951732 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 4.62D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/402289/Gau-13277.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 (A2") (A1') (A1') (E') (E') (A1') (A2") (A1') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 9.98D-02 ExpMax= 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=17398378. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1561.34178692 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0038 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 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.024430631 3 17 -0.000025865 0.000000000 0.000000000 4 17 0.000025865 0.000000000 0.000000000 5 9 0.000000000 0.021157547 -0.012215316 6 9 0.000000000 -0.021157547 -0.012215316 ------------------------------------------------------------------- Cartesian Forces: Max 0.024430631 RMS 0.009973767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024430631 RMS 0.008823310 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 5 6 DE= -3.47D-02 DEPred=-5.91D-02 R= 5.88D-01 TightC=F SS= 1.41D+00 RLast= 6.48D-01 DXNew= 2.1477D+00 1.9434D+00 Trust test= 5.88D-01 RLast= 6.48D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04249 0.06564 0.09218 0.10177 0.12688 Eigenvalues --- 0.12688 0.15119 0.18625 0.20201 0.25000 Eigenvalues --- 0.25000 0.26978 RFO step: Lambda=-6.67775085D-06 EMin= 4.24897017D-02 Quartic linear search produced a step of -0.17389. Iteration 1 RMS(Cart)= 0.02377367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.89D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91948 0.02443 0.06472 0.00032 0.06504 2.98452 R2 3.98907 -0.00003 -0.00788 -0.00456 -0.01245 3.97662 R3 3.98907 -0.00003 -0.00788 -0.00456 -0.01245 3.97662 R4 2.91948 0.02443 0.06472 0.00032 0.06504 2.98452 R5 2.91948 0.02443 0.06472 0.00032 0.06504 2.98452 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.024431 0.000450 NO RMS Force 0.008823 0.000300 NO Maximum Displacement 0.065037 0.001800 NO RMS Displacement 0.023774 0.001200 NO Predicted change in Energy=-3.192368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.579341 3 17 0 2.104337 0.000000 0.000000 4 17 0 -2.104337 0.000000 0.000000 5 9 0 0.000000 1.367749 -0.789670 6 9 0 0.000000 -1.367749 -0.789670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.579340 0.000000 3 Cl 2.104337 2.631074 0.000000 4 Cl 2.104337 2.631074 4.208675 0.000000 5 F 1.579340 2.735498 2.631074 2.631074 0.000000 6 F 1.579340 2.735498 2.631074 2.631074 2.735498 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group D3H[O(P),C3(Cl.Cl),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.579340 0.000000 3 17 0 0.000000 0.000000 2.104337 4 17 0 0.000000 0.000000 -2.104337 5 9 0 1.367749 -0.789670 0.000000 6 9 0 -1.367749 -0.789670 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5548992 1.3272112 1.3272112 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 531.9286369677 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 4.96D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/402289/Gau-13277.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A2") (A1') (E') (E') (A1') (A2") (A1') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (A2") (E') (E') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 9.98D-02 ExpMax= 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=17398378. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1561.34405468 A.U. after 12 cycles NFock= 12 Conv=0.26D-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 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.000571158 3 17 -0.001614373 0.000000000 0.000000000 4 17 0.001614373 0.000000000 0.000000000 5 9 0.000000000 -0.000494637 0.000285579 6 9 0.000000000 0.000494637 0.000285579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614373 RMS 0.000586471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001614373 RMS 0.000518823 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 5 6 7 DE= -2.27D-03 DEPred=-3.19D-03 R= 7.10D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 3.2684D+00 3.4204D-01 Trust test= 7.10D-01 RLast= 1.14D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04249 0.06564 0.09218 0.10177 0.12688 Eigenvalues --- 0.12688 0.15647 0.18625 0.20201 0.25000 Eigenvalues --- 0.25000 0.40050 RFO step: Lambda=-3.04263567D-05 EMin= 4.24897017D-02 Quartic linear search produced a step of -0.01629. Iteration 1 RMS(Cart)= 0.00280976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.13D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98452 -0.00057 -0.00106 0.00041 -0.00065 2.98387 R2 3.97662 -0.00161 0.00020 -0.00970 -0.00950 3.96713 R3 3.97662 -0.00161 0.00020 -0.00970 -0.00950 3.96713 R4 2.98452 -0.00057 -0.00106 0.00041 -0.00065 2.98387 R5 2.98452 -0.00057 -0.00106 0.00041 -0.00065 2.98387 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.001614 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.009495 0.001800 NO RMS Displacement 0.002810 0.001200 NO Predicted change in Energy=-1.591968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.578997 3 17 0 2.099313 0.000000 0.000000 4 17 0 -2.099313 0.000000 0.000000 5 9 0 0.000000 1.367452 -0.789498 6 9 0 0.000000 -1.367452 -0.789498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.578997 0.000000 3 Cl 2.099313 2.626851 0.000000 4 Cl 2.099313 2.626851 4.198625 0.000000 5 F 1.578997 2.734903 2.626851 2.626851 0.000000 6 F 1.578997 2.734903 2.626851 2.626851 2.734903 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group D3H[O(P),C3(Cl.Cl),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.578997 0.000000 3 17 0 0.000000 0.000000 2.099313 4 17 0 0.000000 0.000000 -2.099313 5 9 0 1.367452 -0.789499 0.000000 6 9 0 -1.367452 -0.789499 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5564461 1.3324886 1.3324886 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 532.6591693814 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 4.96D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/402289/Gau-13277.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A2") (A1') (E') (E') (A1') (A2") (A1') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (A2") (E') (E') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=17398378. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. DSYEVD-2 returned Info= 205 IAlg= 4 N= 102 NDim= 102 NE2= 293576 trying DSYEV. SCF Done: E(RB3LYP) = -1561.34407026 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.000007122 3 17 0.000038154 0.000000000 0.000000000 4 17 -0.000038154 0.000000000 0.000000000 5 9 0.000000000 0.000006168 -0.000003561 6 9 0.000000000 -0.000006168 -0.000003561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038154 RMS 0.000013046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038154 RMS 0.000011541 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 5 6 7 8 DE= -1.56D-05 DEPred=-1.59D-05 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 3.2684D+00 4.0425D-02 Trust test= 9.79D-01 RLast= 1.35D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.04249 0.06564 0.09218 0.10177 0.12688 Eigenvalues --- 0.12688 0.16265 0.18625 0.20201 0.25000 Eigenvalues --- 0.25000 0.39596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97728 0.02272 Iteration 1 RMS(Cart)= 0.00006612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.63D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98387 0.00001 0.00001 -0.00002 0.00000 2.98387 R2 3.96713 0.00004 0.00022 0.00001 0.00022 3.96735 R3 3.96713 0.00004 0.00022 0.00001 0.00022 3.96735 R4 2.98387 0.00001 0.00001 -0.00002 0.00000 2.98387 R5 2.98387 0.00001 0.00001 -0.00002 0.00000 2.98387 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000224 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-8.538731D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.579 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0993 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0993 -DE/DX = 0.0 ! ! R4 R(1,5) 1.579 -DE/DX = 0.0 ! ! R5 R(1,6) 1.579 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A5 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 120.0 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.578997 3 17 0 2.099313 0.000000 0.000000 4 17 0 -2.099313 0.000000 0.000000 5 9 0 0.000000 1.367452 -0.789498 6 9 0 0.000000 -1.367452 -0.789498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.578997 0.000000 3 Cl 2.099313 2.626851 0.000000 4 Cl 2.099313 2.626851 4.198625 0.000000 5 F 1.578997 2.734903 2.626851 2.626851 0.000000 6 F 1.578997 2.734903 2.626851 2.626851 2.734903 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group D3H[O(P),C3(Cl.Cl),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.578997 0.000000 3 17 0 0.000000 0.000000 2.099313 4 17 0 0.000000 0.000000 -2.099313 5 9 0 1.367452 -0.789499 0.000000 6 9 0 -1.367452 -0.789499 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5564461 1.3324886 1.3324886 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A2") (A1') (E') (E') (A1') (A2") (A1') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (A2") (E') (E') (E") (E") Virtual (A1') (A2") (E') (E') (A1') (A2") (E') (E') (A1') (E") (E") (A2") (E') (E') (E") (E") (A1') (A1') (A2") (E') (E') (E") (E") (E') (E') (E') (E') (E") (E") (E') (E') (A2") (A1') (A2') (E") (E") (A1') (E') (E') (A2") (E') (E') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.55901-101.55901 -77.38360 -24.78418 -24.78418 Alpha occ. eigenvalues -- -24.78417 -9.47903 -9.47901 -7.24203 -7.24202 Alpha occ. eigenvalues -- -7.23307 -7.23307 -7.23306 -7.23306 -6.81962 Alpha occ. eigenvalues -- -4.98499 -4.98499 -4.98085 -1.31091 -1.27826 Alpha occ. eigenvalues -- -1.27826 -0.86598 -0.86082 -0.70351 -0.61054 Alpha occ. eigenvalues -- -0.61054 -0.56468 -0.52382 -0.52382 -0.51682 Alpha occ. eigenvalues -- -0.51682 -0.48707 -0.41816 -0.40335 -0.34701 Alpha occ. eigenvalues -- -0.34701 -0.33758 -0.33758 Alpha virt. eigenvalues -- -0.07701 0.03011 0.03236 0.03236 0.21124 Alpha virt. eigenvalues -- 0.25524 0.29605 0.29605 0.38128 0.42060 Alpha virt. eigenvalues -- 0.42060 0.46236 0.48025 0.48025 0.49944 Alpha virt. eigenvalues -- 0.49944 0.50503 0.65574 0.68199 0.73610 Alpha virt. eigenvalues -- 0.73610 0.84243 0.84243 0.84692 0.84692 Alpha virt. eigenvalues -- 0.88645 0.88645 0.89876 0.89876 1.10119 Alpha virt. eigenvalues -- 1.10119 1.13421 1.13731 1.15603 1.23464 Alpha virt. eigenvalues -- 1.23464 1.24474 1.28193 1.28193 1.47330 Alpha virt. eigenvalues -- 1.63179 1.63179 1.67855 1.74354 1.74354 Alpha virt. eigenvalues -- 1.74793 1.76930 1.76930 1.79581 1.92284 Alpha virt. eigenvalues -- 1.93969 1.96917 1.96917 2.13365 2.13365 Alpha virt. eigenvalues -- 2.60760 2.81823 2.81823 3.38356 4.03785 Alpha virt. eigenvalues -- 4.03785 4.22205 4.28713 4.86045 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.367696 0.283351 0.260363 0.260363 0.283351 0.283351 2 F 0.283351 9.080735 -0.050410 -0.050410 -0.003218 -0.003218 3 Cl 0.260363 -0.050410 17.139026 -0.002640 -0.050410 -0.050410 4 Cl 0.260363 -0.050410 -0.002640 17.139026 -0.050410 -0.050410 5 F 0.283351 -0.003218 -0.050410 -0.050410 9.080735 -0.003218 6 F 0.283351 -0.003218 -0.050410 -0.050410 -0.003218 9.080735 Mulliken charges: 1 1 P 1.261524 2 F -0.256829 3 Cl -0.245518 4 Cl -0.245518 5 F -0.256829 6 F -0.256829 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.261524 2 F -0.256829 3 Cl -0.245518 4 Cl -0.245518 5 F -0.256829 6 F -0.256829 Electronic spatial extent (au): = 895.0185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.2188 YY= -52.2188 ZZ= -56.3332 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3714 YY= 1.3714 ZZ= -2.7429 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.7839 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.7839 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -153.3705 YYYY= -153.3705 ZZZZ= -698.6074 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.1235 XXZZ= -148.6119 YYZZ= -148.6119 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.326591693814D+02 E-N=-4.775688719240D+03 KE= 1.555281150905D+03 Symmetry A1 KE= 8.702372424563D+02 Symmetry A2 KE= 5.213435522461D+01 Symmetry B1 KE= 1.758920385260D+02 Symmetry B2 KE= 4.570175146980D+02 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: P F,1,B1 Cl,1,B2,2,A1 Cl,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=1.578997 B2=2.09931264 B3=2.09931264 B4=1.578997 B5=1.578997 A1=90. A2=90. A3=120. A4=120. D1=180. D2=-90. D3=90. 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 (eee)\\0,1 \P,0.,0.,0.0000001186\F,0.,0.,1.5789971189\Cl,2.0993126412,0.,0.000000 1186\Cl,-2.0993126412,0.,0.0000001186\F,0.,1.3674515148,-0.7894983815\ F,0.,-1.3674515148,-0.7894983815\\Version=EM64L-G09RevD.01\State=1-A1' \HF=-1561.3440703\RMSD=1.785e-09\RMSF=1.305e-05\Dipole=0.,0.,0.\Quadru pole=-2.039273,1.0196365,1.0196365,0.,0.,0.\PG=D03H [O(P1),C3(Cl1.Cl1) ,3C2(F1)]\\@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 2 minutes 50.2 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:30:33 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-13362/402289/Gau-13277.chk" ------------ PCl2F3 (eee) ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.,0.,0.0000001186 F,0,0.,0.,1.5789971189 Cl,0,2.0993126412,0.,0.0000001186 Cl,0,-2.0993126412,0.,0.0000001186 F,0,0.,1.3674515148,-0.7894983815 F,0,0.,-1.3674515148,-0.7894983815 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.579 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.0993 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.0993 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.579 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.579 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 120.0 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 120.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 90.0 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 90.0 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 90.0 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 90.0 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 120.0 calculate D2E/DX2 analytically ! ! A10 L(3,1,4,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A11 L(3,1,4,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,3) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -90.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -90.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,4) 90.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -90.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,6,5) 90.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.578997 3 17 0 2.099313 0.000000 0.000000 4 17 0 -2.099313 0.000000 0.000000 5 9 0 0.000000 1.367452 -0.789498 6 9 0 0.000000 -1.367452 -0.789498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.578997 0.000000 3 Cl 2.099313 2.626851 0.000000 4 Cl 2.099313 2.626851 4.198625 0.000000 5 F 1.578997 2.734903 2.626851 2.626851 0.000000 6 F 1.578997 2.734903 2.626851 2.626851 2.734903 6 6 F 0.000000 Stoichiometry Cl2F3P Framework group D3H[O(P),C3(Cl.Cl),3C2(F)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.578997 0.000000 3 17 0 0.000000 0.000000 2.099313 4 17 0 0.000000 0.000000 -2.099313 5 9 0 1.367452 -0.789499 0.000000 6 9 0 -1.367452 -0.789499 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5564461 1.3324886 1.3324886 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 532.6591693814 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 102 RedAO= T EigKep= 4.96D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/402289/Gau-13277.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A2") (A1') (E') (E') (A1') (A2") (A1') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (A2") (E') (E') (E") (E") Virtual (A1') (A2") (E') (E') (A1') (A2") (E') (E') (A1') (E") (E") (A2") (E') (E') (E") (E") (A1') (A1') (A2") (E') (E') (E") (E") (E') (E') (E') (E') (E") (E") (E') (E') (A2") (A1') (A2') (E") (E") (A1') (E') (E') (A2") (E') (E') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2") (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=17398378. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -1561.34407026 A.U. after 1 cycles NFock= 1 Conv=0.32D-09 -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 canonical form, NReq=14723544. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.03D-14 8.33D-09 XBig12= 4.47D+01 4.06D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.03D-14 8.33D-09 XBig12= 4.87D+00 7.06D-01. 12 vectors produced by pass 2 Test12= 2.03D-14 8.33D-09 XBig12= 8.81D-02 9.93D-02. 12 vectors produced by pass 3 Test12= 2.03D-14 8.33D-09 XBig12= 2.90D-03 1.54D-02. 12 vectors produced by pass 4 Test12= 2.03D-14 8.33D-09 XBig12= 1.50D-05 1.20D-03. 12 vectors produced by pass 5 Test12= 2.03D-14 8.33D-09 XBig12= 3.35D-08 4.84D-05. 10 vectors produced by pass 6 Test12= 2.03D-14 8.33D-09 XBig12= 7.23D-11 2.25D-06. 5 vectors produced by pass 7 Test12= 2.03D-14 8.33D-09 XBig12= 1.15D-13 1.30D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 38.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A2") (A1') (E') (E') (A1') (A2") (A1') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (A2") (E') (E') (E") (E") Virtual (A1') (A2") (E') (E') (A1') (A2") (E') (E') (A1') (E") (E") (A2") (E') (E') (E") (E") (A1') (A1') (A2") (E') (E') (E") (E") (E') (E') (E') (E') (E") (E") (E') (E') (A2") (A1') (A2') (E") (E") (A1') (E') (E') (A2") (E') (E') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.55901-101.55901 -77.38360 -24.78418 -24.78418 Alpha occ. eigenvalues -- -24.78417 -9.47903 -9.47901 -7.24203 -7.24202 Alpha occ. eigenvalues -- -7.23307 -7.23307 -7.23306 -7.23306 -6.81962 Alpha occ. eigenvalues -- -4.98499 -4.98499 -4.98085 -1.31091 -1.27826 Alpha occ. eigenvalues -- -1.27826 -0.86598 -0.86082 -0.70351 -0.61054 Alpha occ. eigenvalues -- -0.61054 -0.56468 -0.52382 -0.52382 -0.51682 Alpha occ. eigenvalues -- -0.51682 -0.48707 -0.41816 -0.40335 -0.34701 Alpha occ. eigenvalues -- -0.34701 -0.33758 -0.33758 Alpha virt. eigenvalues -- -0.07701 0.03011 0.03236 0.03236 0.21124 Alpha virt. eigenvalues -- 0.25524 0.29605 0.29605 0.38128 0.42060 Alpha virt. eigenvalues -- 0.42060 0.46236 0.48025 0.48025 0.49944 Alpha virt. eigenvalues -- 0.49944 0.50503 0.65574 0.68199 0.73610 Alpha virt. eigenvalues -- 0.73610 0.84243 0.84243 0.84692 0.84692 Alpha virt. eigenvalues -- 0.88645 0.88645 0.89876 0.89876 1.10119 Alpha virt. eigenvalues -- 1.10119 1.13421 1.13731 1.15603 1.23464 Alpha virt. eigenvalues -- 1.23464 1.24474 1.28193 1.28193 1.47330 Alpha virt. eigenvalues -- 1.63179 1.63179 1.67855 1.74354 1.74354 Alpha virt. eigenvalues -- 1.74793 1.76930 1.76930 1.79581 1.92284 Alpha virt. eigenvalues -- 1.93969 1.96917 1.96917 2.13365 2.13365 Alpha virt. eigenvalues -- 2.60760 2.81823 2.81823 3.38356 4.03785 Alpha virt. eigenvalues -- 4.03785 4.22205 4.28713 4.86045 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.367696 0.283351 0.260363 0.260363 0.283351 0.283351 2 F 0.283351 9.080735 -0.050410 -0.050410 -0.003218 -0.003218 3 Cl 0.260363 -0.050410 17.139026 -0.002640 -0.050410 -0.050410 4 Cl 0.260363 -0.050410 -0.002640 17.139026 -0.050410 -0.050410 5 F 0.283351 -0.003218 -0.050410 -0.050410 9.080735 -0.003218 6 F 0.283351 -0.003218 -0.050410 -0.050410 -0.003218 9.080735 Mulliken charges: 1 1 P 1.261523 2 F -0.256829 3 Cl -0.245518 4 Cl -0.245518 5 F -0.256829 6 F -0.256829 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.261523 2 F -0.256829 3 Cl -0.245518 4 Cl -0.245518 5 F -0.256829 6 F -0.256829 APT charges: 1 1 P 2.788975 2 F -0.632733 3 Cl -0.445454 4 Cl -0.445454 5 F -0.632700 6 F -0.632700 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.788975 2 F -0.632733 3 Cl -0.445454 4 Cl -0.445454 5 F -0.632700 6 F -0.632700 Electronic spatial extent (au): = 895.0185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.2188 YY= -52.2188 ZZ= -56.3332 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3714 YY= 1.3714 ZZ= -2.7429 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.7839 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.7839 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -153.3705 YYYY= -153.3705 ZZZZ= -698.6074 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.1235 XXZZ= -148.6119 YYZZ= -148.6119 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.326591693814D+02 E-N=-4.775688719693D+03 KE= 1.555281151063D+03 Symmetry A1 KE= 8.702372425310D+02 Symmetry A2 KE= 5.213435524034D+01 Symmetry B1 KE= 1.758920385408D+02 Symmetry B2 KE= 4.570175147506D+02 Exact polarizability: 28.765 0.000 28.767 0.000 0.000 58.127 Approx polarizability: 42.509 0.000 42.509 0.000 0.000 79.661 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 --- -1.4753 -0.9216 -0.0260 -0.0080 0.2063 10.8759 Low frequencies --- 116.4127 116.4153 348.5194 Diagonal vibrational polarizability: 8.2217782 8.2211386 53.4977082 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E' E' ?A Frequencies -- 116.4127 116.4153 348.5194 Red. masses -- 23.1660 23.1659 23.2547 Frc consts -- 0.1850 0.1850 1.6642 IR Inten -- 0.0666 0.0665 12.8788 Atom AN X Y Z X Y Z X Y Z 1 15 0.10 0.00 0.00 0.00 -0.10 0.00 0.45 0.00 0.00 2 9 0.70 0.00 0.00 0.00 -0.07 0.00 -0.42 0.00 0.00 3 17 -0.36 0.00 0.00 0.00 0.36 0.00 -0.24 0.00 0.00 4 17 -0.36 0.00 0.00 0.00 0.36 0.00 -0.24 0.00 0.00 5 9 0.22 0.27 0.00 -0.27 -0.54 0.00 0.29 -0.41 0.00 6 9 0.22 -0.27 0.00 0.27 -0.54 0.00 0.29 0.41 0.00 4 5 6 ?A ?A E" Frequencies -- 348.5235 352.6758 371.2026 Red. masses -- 23.2549 34.5204 20.7759 Frc consts -- 1.6643 2.5297 1.6867 IR Inten -- 12.8774 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.53 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 3 17 0.00 -0.24 0.00 0.00 0.00 0.70 -0.24 0.00 0.00 4 17 0.00 -0.24 0.00 0.00 0.00 -0.70 0.24 0.00 0.00 5 9 -0.41 -0.18 0.00 -0.08 0.05 0.00 0.00 0.00 -0.67 6 9 0.41 -0.18 0.00 0.08 0.05 0.00 0.00 0.00 0.67 7 8 9 E" A2" A2" Frequencies -- 371.2044 451.0315 587.6391 Red. masses -- 20.7759 24.3541 29.0189 Frc consts -- 1.6867 2.9190 5.9041 IR Inten -- 0.0000 1.8414 683.3474 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.87 2 9 0.00 0.00 0.77 0.00 0.00 0.47 0.00 0.00 -0.25 3 17 0.00 0.24 0.00 0.00 0.00 -0.41 0.00 0.00 -0.18 4 17 0.00 -0.24 0.00 0.00 0.00 -0.41 0.00 0.00 -0.18 5 9 0.00 0.00 -0.38 0.00 0.00 0.47 0.00 0.00 -0.25 6 9 0.00 0.00 -0.38 0.00 0.00 0.47 0.00 0.00 -0.25 10 11 12 A1' E' E' Frequencies -- 707.3714 985.0705 985.0748 Red. masses -- 19.1334 23.8160 23.8161 Frc consts -- 5.6408 13.6161 13.6163 IR Inten -- 0.0000 188.8096 188.8084 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.63 0.00 0.00 0.00 0.63 0.00 2 9 0.00 0.57 0.00 -0.05 0.00 0.00 0.00 -0.63 0.00 3 17 0.00 0.00 0.07 -0.01 0.00 0.00 0.00 -0.01 0.00 4 17 0.00 0.00 -0.07 -0.01 0.00 0.00 0.00 -0.01 0.00 5 9 0.50 -0.29 0.00 -0.48 0.25 0.00 0.25 -0.19 0.00 6 9 -0.50 -0.29 0.00 -0.48 -0.25 0.00 -0.25 -0.19 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 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 -- 507.456365 1354.413972 1354.413972 X 0.000000 0.802809 0.596236 Y 0.000000 -0.596236 0.802809 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17068 0.06395 0.06395 Rotational constants (GHZ): 3.55645 1.33249 1.33249 Zero-point vibrational energy 34339.6 (Joules/Mol) 8.20737 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 167.49 167.50 501.44 501.45 507.42 (Kelvin) 534.08 534.08 648.93 845.48 1017.75 1417.29 1417.30 Zero-point correction= 0.013079 (Hartree/Particle) Thermal correction to Energy= 0.019698 Thermal correction to Enthalpy= 0.020642 Thermal correction to Gibbs Free Energy= -0.017164 Sum of electronic and zero-point Energies= -1561.330991 Sum of electronic and thermal Energies= -1561.324372 Sum of electronic and thermal Enthalpies= -1561.323428 Sum of electronic and thermal Free Energies= -1561.361234 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 12.361 21.642 79.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.080 Rotational 0.889 2.981 24.762 Vibrational 10.583 15.680 13.728 Vibration 1 0.608 1.936 3.159 Vibration 2 0.608 1.936 3.159 Vibration 3 0.726 1.578 1.173 Vibration 4 0.726 1.578 1.173 Vibration 5 0.729 1.570 1.154 Vibration 6 0.743 1.531 1.075 Vibration 7 0.743 1.531 1.075 Vibration 8 0.810 1.359 0.793 Vibration 9 0.945 1.058 0.471 Q Log10(Q) Ln(Q) Total Bot 0.785015D+08 7.894878 18.178628 Total V=0 0.814549D+14 13.910917 32.031070 Vib (Bot) 0.174854D-04 -4.757324 -10.954143 Vib (Bot) 1 0.175689D+01 0.244746 0.563548 Vib (Bot) 2 0.175685D+01 0.244736 0.563525 Vib (Bot) 3 0.529889D+00 -0.275815 -0.635088 Vib (Bot) 4 0.529881D+00 -0.275821 -0.635102 Vib (Bot) 5 0.522231D+00 -0.282137 -0.649645 Vib (Bot) 6 0.490054D+00 -0.309756 -0.713239 Vib (Bot) 7 0.490051D+00 -0.309758 -0.713245 Vib (Bot) 8 0.379893D+00 -0.420339 -0.967866 Vib (Bot) 9 0.257326D+00 -0.589517 -1.357412 Vib (V=0) 0.181433D+02 1.258715 2.898299 Vib (V=0) 1 0.232666D+01 0.366733 0.844433 Vib (V=0) 2 0.232662D+01 0.366725 0.844416 Vib (V=0) 3 0.122855D+01 0.089392 0.205833 Vib (V=0) 4 0.122854D+01 0.089390 0.205829 Vib (V=0) 5 0.122300D+01 0.087426 0.201305 Vib (V=0) 6 0.120011D+01 0.079221 0.182413 Vib (V=0) 7 0.120011D+01 0.079220 0.182411 Vib (V=0) 8 0.112795D+01 0.052289 0.120400 Vib (V=0) 9 0.106233D+01 0.026260 0.060466 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.779931D+08 7.892056 18.172130 Rotational 0.575633D+05 4.760146 10.960641 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.000007123 3 17 0.000038158 0.000000000 0.000000000 4 17 -0.000038158 0.000000000 0.000000000 5 9 0.000000000 0.000006169 -0.000003562 6 9 0.000000000 -0.000006169 -0.000003562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038158 RMS 0.000013047 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038158 RMS 0.000011542 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 --- 0.03517 0.04010 0.04957 0.13262 0.14111 Eigenvalues --- 0.16173 0.16343 0.19128 0.27093 0.36608 Eigenvalues --- 0.36613 0.36973 Angle between quadratic step and forces= 13.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.27D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98387 0.00001 0.00000 0.00000 0.00000 2.98387 R2 3.96713 0.00004 0.00000 0.00022 0.00022 3.96735 R3 3.96713 0.00004 0.00000 0.00022 0.00022 3.96735 R4 2.98387 0.00001 0.00000 0.00000 0.00000 2.98387 R5 2.98387 0.00001 0.00000 0.00000 0.00000 2.98387 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000222 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-8.456029D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.579 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0993 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0993 -DE/DX = 0.0 ! ! R4 R(1,5) 1.579 -DE/DX = 0.0 ! ! R5 R(1,6) 1.579 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A5 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 120.0 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 90.0 -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 (eee)\\0,1\P,0.,0.,0.0000001186\F,0.,0.,1.5789971189\Cl, 2.0993126412,0.,0.0000001186\Cl,-2.0993126412,0.,0.0000001186\F,0.,1.3 674515148,-0.7894983815\F,0.,-1.3674515148,-0.7894983815\\Version=EM64 L-G09RevD.01\State=1-A1'\HF=-1561.3440703\RMSD=3.210e-10\RMSF=1.305e-0 5\ZeroPoint=0.0130793\Thermal=0.0196979\Dipole=0.,0.,0.\DipoleDeriv=4. 1520996,0.,0.,0.,2.1074234,0.,0.,0.,2.1074022,-0.812182,0.,0.,0.,-0.24 80778,0.,0.,0.,-0.8379398,-0.857908,0.,-0.0000013,0.,-0.2392346,0.,0.0 000153,0.,-0.2392182,-0.857908,0.,0.0000013,0.,-0.2392346,0.,-0.000015 3,0.,-0.2392182,-0.8121164,0.,0.,0.,-0.6904562,0.2553998,0.,0.2554148, -0.3955282,-0.8121164,0.,0.,0.,-0.6904562,-0.2553998,0.,-0.2554148,-0. 3955282\Polar=58.1267252,0.,28.7646835,0.,0.,28.7667405\PG=D03H [O(P1) ,C3(Cl1.Cl1),3C2(F1)]\NImag=0\\0.32471695,0.,0.63323403,0.,0.,0.633245 58,-0.05209970,0.,0.,0.08898502,0.,-0.04783693,0.,0.,0.01783237,0.,0., -0.33474236,0.,0.,0.35891572,-0.08420333,0.,-0.00000090,-0.02686510,0. ,0.01847097,0.16853944,0.,-0.02968989,0.,0.,0.00996167,0.,0.,0.0345445 4,0.00000638,0.,-0.02969168,0.03024425,0.,-0.01352462,-0.00000656,0.,0 .03454779,-0.08420333,0.,0.00000090,-0.02686510,0.,-0.01847097,-0.0037 4800,0.,0.00000042,0.16853944,0.,-0.02968989,0.,0.,0.00996167,0.,0.,0. 00048706,0.,0.,0.03454454,-0.00000638,0.,-0.02969168,-0.03024425,0.,-0 .01352462,-0.00000042,0.,0.00048675,0.00000656,0.,0.03454779,-0.052102 50,0.,0.,0.00842244,0.,0.,-0.02686330,0.02619181,-0.01512218,-0.026863 30,-0.02619181,0.01512218,0.08898502,0.,-0.26301234,0.12423026,0.,0.00 504005,-0.00109848,0.01599364,-0.00765237,0.01016985,-0.01599364,-0.00 765237,0.01016985,0.,0.27364488,0.,0.12423116,-0.11956161,0.,0.0073365 5,0.00143850,-0.00923352,0.01016940,0.00409049,0.00923352,0.01016940,0 .00409049,0.,-0.14769342,0.10310321,-0.05210250,0.,0.,0.00842244,0.,0. ,-0.02686330,-0.02619181,-0.01512218,-0.02686330,0.02619181,0.01512218 ,0.00842244,0.,0.,0.08898502,0.,-0.26301234,-0.12423026,0.,0.00504005, 0.00109848,-0.01599364,-0.00765237,-0.01016985,0.01599364,-0.00765237, -0.01016985,0.,-0.00036228,-0.00421752,0.,0.27364488,0.,-0.12423116,-0 .11956161,0.,-0.00733655,0.00143850,-0.00923352,-0.01016940,0.00409049 ,0.00923352,-0.01016940,0.00409049,0.,0.00421752,0.00684082,0.,0.14769 342,0.10310321\\0.,0.,0.,0.,0.,-0.00000712,-0.00003816,0.,0.,0.0000381 6,0.,0.,0.,-0.00000617,0.00000356,0.,0.00000617,0.00000356\\\@ NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 0 minutes 56.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:30:38 2019.