Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402249/Gau-28177.inp" -scrdir="/scratch/webmo-13362/402249/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 28178. 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 26-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; ------------- PCl4F (equat) ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P Cl 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 F 1 B4 2 A3 3 D2 0 Cl 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 120.00001 D1 180. D2 -90. D3 90. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0706 estimate D2E/DX2 ! ! R2 R(1,3) 2.1778 estimate D2E/DX2 ! ! R3 R(1,4) 2.1778 estimate D2E/DX2 ! ! R4 R(1,5) 2.0706 estimate D2E/DX2 ! ! R5 R(1,6) 2.0706 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A5 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A9 A(5,1,6) 120.0 estimate D2E/DX2 ! ! A10 L(3,1,4,2,-1) 180.0 estimate D2E/DX2 ! ! A11 L(3,1,4,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,6,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -90.0 estimate D2E/DX2 ! ! D4 D(2,1,6,4) 90.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,6,5) -90.0 estimate D2E/DX2 ! ! D7 D(4,1,6,5) 90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 33 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.070579 3 17 0 2.177841 0.000000 0.000000 4 17 0 -2.177841 0.000000 0.000000 5 9 0 0.000000 1.793174 -1.035289 6 17 0 0.000000 -1.793174 -1.035290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.070579 0.000000 3 Cl 2.177841 3.005044 0.000000 4 Cl 2.177841 3.005044 4.355682 0.000000 5 F 2.070579 3.586348 3.005044 3.005044 0.000000 6 Cl 2.070579 3.586348 3.005044 3.005044 3.586348 6 6 Cl 0.000000 Stoichiometry Cl4FP Framework group C2V[C2(PF),SGV(Cl2),SGV'(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.180050 2 17 0 0.000000 -1.793174 -0.855239 3 17 0 2.177841 0.000000 0.180050 4 17 0 -2.177841 0.000000 0.180050 5 9 0 0.000000 0.000000 2.250629 6 17 0 0.000000 1.793174 -0.855239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3457552 1.0477070 0.9079805 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 288 primitive gaussians, 110 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 669.1215086492 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 110 RedAO= T EigKep= 1.15D-02 NBF= 46 12 26 26 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 46 12 26 26 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 (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (A1) (A1) (A1) (A1) (B2) (B1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=23473698. 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 1 forward-backward iterations EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2281.95214516 A.U. after 16 cycles NFock= 16 Conv=0.61D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A1) (A1) (A1) (B2) (A1) (B1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.60927-101.60927-101.57721-101.57721 -77.35010 Alpha occ. eigenvalues -- -24.69441 -9.52821 -9.52820 -9.49535 -9.49532 Alpha occ. eigenvalues -- -7.29212 -7.29211 -7.28282 -7.28281 -7.28090 Alpha occ. eigenvalues -- -7.28090 -7.25936 -7.25935 -7.24925 -7.24925 Alpha occ. eigenvalues -- -7.24889 -7.24889 -6.79429 -4.95788 -4.95787 Alpha occ. eigenvalues -- -4.95596 -1.12184 -0.95114 -0.89345 -0.85877 Alpha occ. eigenvalues -- -0.84145 -0.66548 -0.51500 -0.50175 -0.49056 Alpha occ. eigenvalues -- -0.41757 -0.40199 -0.40091 -0.39365 -0.38326 Alpha occ. eigenvalues -- -0.37744 -0.36698 -0.34836 -0.34759 -0.33595 Alpha occ. eigenvalues -- -0.32744 Alpha virt. eigenvalues -- -0.19528 -0.09955 -0.06658 -0.03455 0.21505 Alpha virt. eigenvalues -- 0.23680 0.26446 0.28652 0.32535 0.33465 Alpha virt. eigenvalues -- 0.35428 0.36356 0.38749 0.41315 0.42935 Alpha virt. eigenvalues -- 0.43579 0.44311 0.45003 0.46184 0.48332 Alpha virt. eigenvalues -- 0.49109 0.51117 0.51736 0.52845 0.53742 Alpha virt. eigenvalues -- 0.55972 0.62336 0.69007 0.69364 0.80534 Alpha virt. eigenvalues -- 0.80870 0.81220 0.81695 0.82678 0.83585 Alpha virt. eigenvalues -- 0.83693 0.84112 0.86276 0.87641 0.88601 Alpha virt. eigenvalues -- 0.88631 0.90764 0.91130 0.93747 0.93904 Alpha virt. eigenvalues -- 1.09852 1.12509 1.16448 1.17721 1.24838 Alpha virt. eigenvalues -- 1.33560 1.34896 1.66208 1.86844 1.88628 Alpha virt. eigenvalues -- 1.88977 1.89630 2.02161 3.24418 3.84734 Alpha virt. eigenvalues -- 4.16164 4.18174 4.26299 4.26340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.511726 0.148208 0.151429 0.151429 0.217622 0.148208 2 Cl 0.148208 17.081198 -0.079463 -0.079463 -0.006796 -0.029167 3 Cl 0.151429 -0.079463 17.178866 0.003127 -0.026210 -0.079463 4 Cl 0.151429 -0.079463 0.003127 17.178866 -0.026210 -0.079463 5 F 0.217622 -0.006796 -0.026210 -0.026210 9.154161 -0.006796 6 Cl 0.148208 -0.029167 -0.079463 -0.079463 -0.006796 17.081198 Mulliken charges: 1 1 P 0.671377 2 Cl -0.034517 3 Cl -0.148286 4 Cl -0.148286 5 F -0.305771 6 Cl -0.034517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.671377 2 Cl -0.034517 3 Cl -0.148286 4 Cl -0.148286 5 F -0.305771 6 Cl -0.034517 Electronic spatial extent (au): = 1377.9033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.2724 Tot= 2.2724 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.3349 YY= -65.3563 ZZ= -71.8995 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1380 YY= 3.8406 ZZ= -2.7026 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0570 XYY= 0.0000 XXY= 0.0000 XXZ= 1.8851 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2895 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -751.5435 YYYY= -513.7945 ZZZZ= -353.0488 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -227.9130 XXZZ= -191.4774 YYZZ= -137.9390 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.691215086492D+02 E-N=-6.759799465149D+03 KE= 2.274262122879D+03 Symmetry A1 KE= 1.190148372362D+03 Symmetry A2 KE= 9.169374161534D+01 Symmetry B1 KE= 4.961940213918D+02 Symmetry B2 KE= 4.962259875092D+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 0.050187968 -0.028976030 2 17 0.000000000 0.001255646 -0.003689423 3 17 -0.013806974 0.011527730 -0.006655537 4 17 0.013806974 0.011527730 -0.006655537 5 9 0.000000000 -0.078322032 0.045219236 6 17 0.000000000 0.003822957 0.000757291 ------------------------------------------------------------------- Cartesian Forces: Max 0.078322032 RMS 0.026144443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090438487 RMS 0.020685278 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 --- 0.04415 0.06648 0.09227 0.10322 0.12688 Eigenvalues --- 0.18649 0.20201 0.20201 0.25000 0.25000 Eigenvalues --- 0.27617 0.27617 RFO step: Lambda=-5.55377212D-02 EMin= 4.41547968D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.06771843 RMS(Int)= 0.01491796 Iteration 2 RMS(Cart)= 0.01351767 RMS(Int)= 0.00008008 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00008008 ClnCor: largest displacement from symmetrization is 9.70D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91283 -0.00369 0.00000 -0.00609 -0.01028 3.90255 R2 4.11552 -0.01381 0.00000 -0.02934 -0.02936 4.08616 R3 4.11552 -0.01381 0.00000 -0.02934 -0.02936 4.08616 R4 3.91283 -0.09044 0.00000 -0.27128 -0.27128 3.64155 R5 3.91283 -0.00369 0.00000 -0.00609 -0.01028 3.90255 A1 1.57080 0.00395 0.00000 0.01958 0.02259 1.59338 A2 1.57080 0.00395 0.00000 0.01958 0.02259 1.59338 A3 2.09440 -0.00164 0.00000 -0.00293 -0.00230 2.09210 A4 2.09440 0.00328 0.00000 0.00587 0.00460 2.09899 A5 1.57080 -0.01130 0.00000 -0.04538 -0.04537 1.52543 A6 1.57080 0.00734 0.00000 0.02580 0.02259 1.59338 A7 1.57080 -0.01130 0.00000 -0.04538 -0.04537 1.52543 A8 1.57080 0.00734 0.00000 0.02580 0.02259 1.59338 A9 2.09440 -0.00164 0.00000 -0.00293 -0.00230 2.09210 A10 3.14159 0.00791 0.00000 0.03916 0.04518 3.18677 A11 3.14159 -0.02152 0.00000 -0.08219 -0.07870 3.06289 D1 1.57080 -0.00196 0.00000 -0.00359 0.00000 1.57080 D2 -1.57080 -0.00880 0.00000 -0.03750 -0.03935 -1.61015 D3 -1.57080 0.00196 0.00000 0.00359 0.00000 -1.57080 D4 1.57080 0.00880 0.00000 0.03750 0.03935 1.61015 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00880 0.00000 0.03750 0.03935 -1.53145 D7 1.57080 -0.00880 0.00000 -0.03750 -0.03935 1.53145 Item Value Threshold Converged? Maximum Force 0.090438 0.000450 NO RMS Force 0.020685 0.000300 NO Maximum Displacement 0.253014 0.001800 NO RMS Displacement 0.078656 0.001200 NO Predicted change in Energy=-2.474435D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 -0.009568 0.005524 2 17 0 0.000000 -0.004819 2.070660 3 17 0 2.160079 0.075362 -0.043510 4 17 0 -2.160079 0.075362 -0.043510 5 9 0 0.000000 1.659284 -0.957988 6 17 0 0.000000 -1.795653 -1.031157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.065142 0.000000 3 Cl 2.162304 3.023588 0.000000 4 Cl 2.162304 3.023588 4.320158 0.000000 5 F 1.927024 3.455712 2.830374 2.830374 0.000000 6 Cl 2.065142 3.581670 3.023588 3.023588 3.455712 6 6 Cl 0.000000 Stoichiometry Cl4FP Framework group C2V[C2(PF),SGV(Cl2),SGV'(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.155325 2 17 0 0.000000 -1.790835 -0.873130 3 17 0 2.160079 0.000000 0.253394 4 17 0 -2.160079 0.000000 0.253394 5 9 0 0.000000 0.000000 2.082349 6 17 0 0.000000 1.790835 -0.873130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3837407 1.0815905 0.9178335 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 288 primitive gaussians, 110 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 677.0534657494 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 110 RedAO= T EigKep= 1.06D-02 NBF= 46 12 26 26 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 46 12 26 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/402249/Gau-28178.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) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=23473698. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2281.98113299 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0034 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 0.061448627 -0.035477374 2 17 0.000000000 -0.000602053 -0.003276664 3 17 -0.011587148 0.005844541 -0.003374347 4 17 0.011587148 0.005844541 -0.003374347 5 9 0.000000000 -0.075072305 0.043343005 6 17 0.000000000 0.002536648 0.002159726 ------------------------------------------------------------------- Cartesian Forces: Max 0.075072305 RMS 0.026802629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086686026 RMS 0.018832438 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= -2.90D-02 DEPred=-2.47D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.3022D-01 Trust test= 1.17D+00 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10750255 RMS(Int)= 0.07160969 Iteration 2 RMS(Cart)= 0.03784327 RMS(Int)= 0.02972875 Iteration 3 RMS(Cart)= 0.02713711 RMS(Int)= 0.00045297 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00045297 ClnCor: largest displacement from symmetrization is 6.42D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90255 -0.00328 -0.02055 0.00000 -0.02024 3.88231 R2 4.08616 -0.01127 -0.05872 0.00000 -0.05872 4.02744 R3 4.08616 -0.01127 -0.05872 0.00000 -0.05872 4.02744 R4 3.64155 -0.08669 -0.54256 0.00000 -0.54256 3.09899 R5 3.90255 -0.00328 -0.02055 0.00000 -0.02024 3.88231 A1 1.59338 0.00215 0.04518 0.00000 0.04446 1.63784 A2 1.59338 0.00215 0.04518 0.00000 0.04446 1.63784 A3 2.09210 0.00075 -0.00460 0.00000 -0.00449 2.08760 A4 2.09899 -0.00159 0.00920 0.00000 0.00898 2.10798 A5 1.52543 -0.00612 -0.09074 0.00000 -0.09064 1.43479 A6 1.59338 0.00400 0.04518 0.00000 0.04446 1.63784 A7 1.52543 -0.00612 -0.09074 0.00000 -0.09064 1.43479 A8 1.59338 0.00400 0.04518 0.00000 0.04446 1.63784 A9 2.09210 0.00084 -0.00460 0.00000 -0.00449 2.08760 A10 3.18677 0.00430 0.09035 0.00000 0.08891 3.27568 A11 3.06289 -0.01165 -0.15740 0.00000 -0.15814 2.90475 D1 1.57080 -0.00107 0.00000 0.00000 0.00000 1.57080 D2 -1.61015 -0.00476 -0.07870 0.00000 -0.07907 -1.68922 D3 -1.57080 0.00107 0.00000 0.00000 0.00000 -1.57080 D4 1.61015 0.00476 0.07870 0.00000 0.07907 1.68922 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.53145 0.00476 0.07870 0.00000 0.07907 -1.45237 D7 1.53145 -0.00476 -0.07870 0.00000 -0.07907 1.45237 Item Value Threshold Converged? Maximum Force 0.086686 0.000450 NO RMS Force 0.018832 0.000300 NO Maximum Displacement 0.503000 0.001800 NO RMS Displacement 0.156612 0.001200 NO Predicted change in Energy=-4.688551D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 -0.027100 0.015646 2 17 0 0.000000 -0.013150 2.070027 3 17 0 2.111549 0.223154 -0.128838 4 17 0 -2.111549 0.223154 -0.128838 5 9 0 0.000000 1.393108 -0.804311 6 17 0 0.000000 -1.799271 -1.023626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.054429 0.000000 3 Cl 2.131230 3.057693 0.000000 4 Cl 2.131230 3.057693 4.223098 0.000000 5 F 1.639915 3.199904 2.506730 2.506730 0.000000 6 Cl 2.054429 3.572243 3.057693 3.057693 3.199904 6 6 Cl 0.000000 Stoichiometry Cl4FP Framework group C2V[C2(PF),SGV(Cl2),SGV'(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.107930 2 17 0 0.000000 -1.786122 -0.907179 3 17 0 2.111549 0.000000 0.396898 4 17 0 -2.111549 0.000000 0.396898 5 9 0 0.000000 0.000000 1.747845 6 17 0 0.000000 1.786122 -0.907179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4435781 1.1517369 0.9447320 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 288 primitive gaussians, 110 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 695.8472848012 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 110 RedAO= T EigKep= 8.47D-03 NBF= 46 12 26 26 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 46 12 26 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/402249/Gau-28178.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) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=23473698. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2282.01349611 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0032 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 0.036719077 -0.021199764 2 17 0.000000000 -0.004115687 -0.001679122 3 17 0.006880499 -0.010529949 0.006079467 4 17 -0.006880499 -0.010529949 0.006079467 5 9 0.000000000 -0.010939811 0.006316101 6 17 0.000000000 -0.000603682 0.004403851 ------------------------------------------------------------------- Cartesian Forces: Max 0.036719077 RMS 0.011516104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020961169 RMS 0.008073803 Search for a local minimum. Step number 3 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04370 0.07057 0.08870 0.10332 0.14974 Eigenvalues --- 0.18454 0.20201 0.20751 0.24665 0.25165 Eigenvalues --- 0.27561 0.27617 RFO step: Lambda=-1.33088142D-02 EMin= 4.36981318D-02 Quartic linear search produced a step of -0.03185. Iteration 1 RMS(Cart)= 0.08039498 RMS(Int)= 0.00557559 Iteration 2 RMS(Cart)= 0.00548373 RMS(Int)= 0.00132677 Iteration 3 RMS(Cart)= 0.00000597 RMS(Int)= 0.00132676 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00132676 ClnCor: largest displacement from symmetrization is 1.21D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88231 -0.00171 0.00064 -0.00999 -0.00400 3.87830 R2 4.02744 0.00517 0.00187 0.01025 0.01208 4.03952 R3 4.02744 0.00517 0.00187 0.01025 0.01208 4.03952 R4 3.09899 -0.01263 0.01728 -0.21170 -0.19442 2.90457 R5 3.88231 -0.00171 0.00064 -0.00999 -0.00400 3.87830 A1 1.63784 -0.00324 -0.00142 -0.03949 -0.04634 1.59150 A2 1.63784 -0.00324 -0.00142 -0.03949 -0.04634 1.59150 A3 2.08760 0.00529 0.00014 0.02228 0.02211 2.10971 A4 2.10798 -0.01014 -0.00029 -0.04447 -0.04422 2.06376 A5 1.43479 0.01070 0.00289 0.09264 0.09565 1.53044 A6 1.63784 -0.00606 -0.00142 -0.04617 -0.04634 1.59150 A7 1.43479 0.01070 0.00289 0.09264 0.09565 1.53044 A8 1.63784 -0.00606 -0.00142 -0.04617 -0.04634 1.59150 A9 2.08760 0.00485 0.00014 0.02218 0.02211 2.10971 A10 3.27568 -0.00648 -0.00283 -0.07898 -0.09268 3.18300 A11 2.90475 0.02096 0.00504 0.16854 0.16757 3.07232 D1 1.57080 0.00160 0.00000 0.00386 0.00000 1.57080 D2 -1.68922 0.00889 0.00252 0.08050 0.08378 -1.60543 D3 -1.57080 -0.00160 0.00000 -0.00386 0.00000 -1.57080 D4 1.68922 -0.00889 -0.00252 -0.08050 -0.08378 1.60543 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.45237 -0.00889 -0.00252 -0.08050 -0.08378 -1.53616 D7 1.45237 0.00889 0.00252 0.08050 0.08378 1.53616 Item Value Threshold Converged? Maximum Force 0.020961 0.000450 NO RMS Force 0.008074 0.000300 NO Maximum Displacement 0.172742 0.001800 NO RMS Displacement 0.079914 0.001200 NO Predicted change in Energy=-7.367016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.057060 -0.032943 2 17 0 0.000000 0.025625 2.019126 3 17 0 2.135881 0.131743 -0.076062 4 17 0 -2.135881 0.131743 -0.076062 5 9 0 0.000000 1.388170 -0.801460 6 17 0 0.000000 -1.735802 -1.031755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.052310 0.000000 3 Cl 2.137622 2.993837 0.000000 4 Cl 2.137622 2.993837 4.271763 0.000000 5 F 1.537034 3.132449 2.582015 2.582015 0.000000 6 Cl 2.052310 3.522854 2.993837 2.993837 3.132449 6 6 Cl 0.000000 Stoichiometry Cl4FP Framework group C2V[C2(PF),SGV(Cl2),SGV'(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.207016 2 17 0 0.000000 -1.761427 -0.846242 3 17 0 2.135881 0.000000 0.293252 4 17 0 -2.135881 0.000000 0.293252 5 9 0 0.000000 0.000000 1.744049 6 17 0 0.000000 1.761427 -0.846242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5213092 1.1637581 0.9427913 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 288 primitive gaussians, 110 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 702.1811332488 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 110 RedAO= T EigKep= 7.69D-03 NBF= 46 12 26 26 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 46 12 26 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/402249/Gau-28178.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) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=23473698. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2282.01640127 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0031 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 -0.035050208 0.020236243 2 17 0.000000000 0.000608323 0.004265387 3 17 0.004592780 0.000707344 -0.000408385 4 17 -0.004592780 0.000707344 -0.000408385 5 9 0.000000000 0.036416969 -0.021025342 6 17 0.000000000 -0.003389771 -0.002659517 ------------------------------------------------------------------- Cartesian Forces: Max 0.036416969 RMS 0.013918277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042050692 RMS 0.008979221 Search for a local minimum. Step number 4 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.91D-03 DEPred=-7.37D-03 R= 3.94D-01 Trust test= 3.94D-01 RLast= 3.64D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04429 0.06957 0.10251 0.10578 0.18827 Eigenvalues --- 0.19900 0.20201 0.23458 0.24972 0.25309 Eigenvalues --- 0.27617 0.28577 RFO step: Lambda=-4.33543178D-03 EMin= 4.42915488D-02 Quartic linear search produced a step of -0.35678. Iteration 1 RMS(Cart)= 0.03865105 RMS(Int)= 0.00045877 Iteration 2 RMS(Cart)= 0.00011028 RMS(Int)= 0.00044685 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00044685 ClnCor: largest displacement from symmetrization is 3.21D-03 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87830 0.00426 0.00143 0.01033 0.01039 3.88870 R2 4.03952 0.00462 -0.00431 0.02208 0.01777 4.05729 R3 4.03952 0.00462 -0.00431 0.02208 0.01777 4.05729 R4 2.90457 0.04205 0.06936 0.09967 0.16903 3.07361 R5 3.87830 0.00426 0.00143 0.01033 0.01039 3.88870 A1 1.59150 0.00017 0.01653 -0.02454 -0.00648 1.58502 A2 1.59150 0.00017 0.01653 -0.02454 -0.00648 1.58502 A3 2.10971 -0.00087 -0.00789 0.00886 0.00104 2.11076 A4 2.06376 0.00173 0.01578 -0.01762 -0.00209 2.06167 A5 1.53044 -0.00052 -0.03413 0.04686 0.01269 1.54313 A6 1.59150 0.00031 0.01653 -0.02292 -0.00648 1.58502 A7 1.53044 -0.00052 -0.03413 0.04686 0.01269 1.54313 A8 1.59150 0.00031 0.01653 -0.02292 -0.00648 1.58502 A9 2.10971 -0.00086 -0.00789 0.00876 0.00104 2.11076 A10 3.18300 0.00034 0.03307 -0.04908 -0.01297 3.17003 A11 3.07232 -0.00102 -0.05978 0.07988 0.02182 3.09413 D1 1.57080 -0.00008 0.00000 -0.00094 0.00000 1.57080 D2 -1.60543 -0.00043 -0.02989 0.04090 0.01091 -1.59453 D3 -1.57080 0.00008 0.00000 0.00094 0.00000 -1.57080 D4 1.60543 0.00043 0.02989 -0.04090 -0.01091 1.59453 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.53616 0.00043 0.02989 -0.04090 -0.01091 -1.54707 D7 1.53616 -0.00043 -0.02989 0.04090 0.01091 1.54707 Item Value Threshold Converged? Maximum Force 0.042051 0.000450 NO RMS Force 0.008979 0.000300 NO Maximum Displacement 0.139238 0.001800 NO RMS Displacement 0.038626 0.001200 NO Predicted change in Energy=-3.767363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.053276 -0.030759 2 17 0 0.000000 0.019611 2.026775 3 17 0 2.146204 0.104708 -0.060453 4 17 0 -2.146204 0.104708 -0.060453 5 9 0 0.000000 1.461852 -0.844000 6 17 0 0.000000 -1.745432 -1.030372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.057809 0.000000 3 Cl 2.147025 2.994988 0.000000 4 Cl 2.147025 2.994988 4.292407 0.000000 5 F 1.626483 3.212694 2.657438 2.657438 0.000000 6 Cl 2.057809 3.530088 2.994988 2.994988 3.212694 6 6 Cl 0.000000 Stoichiometry Cl4FP Framework group C2V[C2(PF),SGV(Cl2),SGV'(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.209911 2 17 0 0.000000 -1.765044 -0.848011 3 17 0 2.146204 0.000000 0.269299 4 17 0 -2.146204 0.000000 0.269299 5 9 0 0.000000 0.000000 1.836393 6 17 0 0.000000 1.765044 -0.848011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4922118 1.1409609 0.9358369 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 288 primitive gaussians, 110 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 695.3098927551 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 110 RedAO= T EigKep= 8.44D-03 NBF= 46 12 26 26 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 46 12 26 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/402249/Gau-28178.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) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=23473698. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2282.01759146 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0032 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 0.010221179 -0.005901199 2 17 0.000000000 0.001324895 0.002391042 3 17 -0.001275611 0.003943674 -0.002276881 4 17 0.001275611 0.003943674 -0.002276881 5 9 0.000000000 -0.018025166 0.010406832 6 17 0.000000000 -0.001408255 -0.002342913 ------------------------------------------------------------------- Cartesian Forces: Max 0.018025166 RMS 0.005926298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020813668 RMS 0.005144045 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 2 3 4 5 DE= -1.19D-03 DEPred=-3.77D-03 R= 3.16D-01 Trust test= 3.16D-01 RLast= 1.76D-01 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04431 0.07119 0.10246 0.11631 0.18845 Eigenvalues --- 0.19426 0.20201 0.24658 0.24988 0.27617 Eigenvalues --- 0.28473 0.36918 RFO step: Lambda=-7.08849626D-04 EMin= 4.43136230D-02 Quartic linear search produced a step of -0.41255. Iteration 1 RMS(Cart)= 0.03195491 RMS(Int)= 0.00048764 Iteration 2 RMS(Cart)= 0.00048096 RMS(Int)= 0.00008922 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008922 ClnCor: largest displacement from symmetrization is 1.75D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88870 0.00237 -0.00429 0.00517 0.00172 3.89042 R2 4.05729 -0.00115 -0.00733 0.00165 -0.00568 4.05161 R3 4.05729 -0.00115 -0.00733 0.00165 -0.00568 4.05161 R4 3.07361 -0.02081 -0.06974 0.01159 -0.05814 3.01547 R5 3.88870 0.00237 -0.00429 0.00517 0.00172 3.89042 A1 1.58502 0.00136 0.00268 0.01222 0.01422 1.59924 A2 1.58502 0.00136 0.00268 0.01222 0.01422 1.59924 A3 2.11076 -0.00178 -0.00043 -0.00511 -0.00572 2.10503 A4 2.06167 0.00351 0.00086 0.01048 0.01144 2.07312 A5 1.54313 -0.00384 -0.00523 -0.02299 -0.02821 1.51492 A6 1.58502 0.00250 0.00268 0.01116 0.01422 1.59924 A7 1.54313 -0.00384 -0.00523 -0.02299 -0.02821 1.51492 A8 1.58502 0.00250 0.00268 0.01116 0.01422 1.59924 A9 2.11076 -0.00174 -0.00043 -0.00537 -0.00572 2.10503 A10 3.17003 0.00273 0.00535 0.02444 0.02844 3.19848 A11 3.09413 -0.00732 -0.00900 -0.03896 -0.04875 3.04538 D1 1.57080 -0.00066 0.00000 0.00062 0.00000 1.57080 D2 -1.59453 -0.00298 -0.00450 -0.02012 -0.02437 -1.61890 D3 -1.57080 0.00066 0.00000 -0.00062 0.00000 -1.57080 D4 1.59453 0.00298 0.00450 0.02012 0.02437 1.61890 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.54707 0.00298 0.00450 0.02012 0.02437 -1.52269 D7 1.54707 -0.00298 -0.00450 -0.02012 -0.02437 1.52269 Item Value Threshold Converged? Maximum Force 0.020814 0.000450 NO RMS Force 0.005144 0.000300 NO Maximum Displacement 0.080211 0.001800 NO RMS Displacement 0.031970 0.001200 NO Predicted change in Energy=-1.025990D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.037475 -0.021636 2 17 0 0.000000 0.015575 2.036966 3 17 0 2.140674 0.141174 -0.081507 4 17 0 -2.140674 0.141174 -0.081507 5 9 0 0.000000 1.419406 -0.819494 6 17 0 0.000000 -1.756277 -1.031972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.058719 0.000000 3 Cl 2.144020 3.014331 0.000000 4 Cl 2.144020 3.014331 4.281348 0.000000 5 F 1.595716 3.182783 2.600190 2.600190 0.000000 6 Cl 2.058719 3.543705 3.014331 3.014331 3.182783 6 6 Cl 0.000000 Stoichiometry Cl4FP Framework group C2V[C2(PF),SGV(Cl2),SGV'(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.187048 2 17 0 0.000000 -1.771852 -0.861219 3 17 0 2.140674 0.000000 0.306789 4 17 0 -2.140674 0.000000 0.306789 5 9 0 0.000000 0.000000 1.782764 6 17 0 0.000000 1.771852 -0.861219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4886724 1.1475329 0.9357915 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 288 primitive gaussians, 110 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 696.7051006652 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 110 RedAO= T EigKep= 8.23D-03 NBF= 46 12 26 26 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 46 12 26 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/402249/Gau-28178.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) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=23473698. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2282.01873169 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0032 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 0.001752595 -0.001011861 2 17 0.000000000 -0.000190751 0.000697439 3 17 0.000675197 -0.000380365 0.000219604 4 17 -0.000675197 -0.000380365 0.000219604 5 9 0.000000000 -0.000101737 0.000058738 6 17 0.000000000 -0.000699376 -0.000183524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001752595 RMS 0.000598724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000764459 RMS 0.000401310 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.14D-03 DEPred=-1.03D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 8.4853D-01 3.2325D-01 Trust test= 1.11D+00 RLast= 1.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04423 0.07304 0.10271 0.13775 0.18759 Eigenvalues --- 0.19548 0.20201 0.24947 0.25097 0.27617 Eigenvalues --- 0.28008 0.33364 RFO step: Lambda=-1.64057559D-05 EMin= 4.42265121D-02 Quartic linear search produced a step of -0.04409. Iteration 1 RMS(Cart)= 0.00268472 RMS(Int)= 0.00000612 Iteration 2 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 ClnCor: largest displacement from symmetrization is 8.00D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89042 0.00070 -0.00008 0.00328 0.00324 3.89365 R2 4.05161 0.00065 0.00025 0.00318 0.00343 4.05504 R3 4.05161 0.00065 0.00025 0.00318 0.00343 4.05504 R4 3.01547 -0.00012 0.00256 -0.00376 -0.00119 3.01427 R5 3.89042 0.00070 -0.00008 0.00328 0.00324 3.89365 A1 1.59924 -0.00013 -0.00063 -0.00082 -0.00147 1.59777 A2 1.59924 -0.00013 -0.00063 -0.00082 -0.00147 1.59777 A3 2.10503 0.00024 0.00025 0.00056 0.00081 2.10585 A4 2.07312 -0.00047 -0.00050 -0.00113 -0.00163 2.07149 A5 1.51492 0.00040 0.00124 0.00171 0.00296 1.51787 A6 1.59924 -0.00025 -0.00063 -0.00087 -0.00147 1.59777 A7 1.51492 0.00040 0.00124 0.00171 0.00296 1.51787 A8 1.59924 -0.00025 -0.00063 -0.00087 -0.00147 1.59777 A9 2.10503 0.00023 0.00025 0.00057 0.00081 2.10585 A10 3.19848 -0.00027 -0.00125 -0.00163 -0.00293 3.19554 A11 3.04538 0.00076 0.00215 0.00301 0.00513 3.05052 D1 1.57080 0.00007 0.00000 0.00003 0.00000 1.57080 D2 -1.61890 0.00032 0.00107 0.00148 0.00257 -1.61633 D3 -1.57080 -0.00007 0.00000 -0.00003 0.00000 -1.57080 D4 1.61890 -0.00032 -0.00107 -0.00148 -0.00257 1.61633 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.52269 -0.00032 -0.00107 -0.00148 -0.00257 -1.52526 D7 1.52269 0.00032 0.00107 0.00148 0.00257 1.52526 Item Value Threshold Converged? Maximum Force 0.000764 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.005362 0.001800 NO RMS Displacement 0.002687 0.001200 NO Predicted change in Energy=-1.106729D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.040033 -0.023113 2 17 0 0.000000 0.016437 2.037184 3 17 0 2.142832 0.138336 -0.079868 4 17 0 -2.142832 0.138336 -0.079868 5 9 0 0.000000 1.421417 -0.820655 6 17 0 0.000000 -1.756034 -1.032827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.060432 0.000000 3 Cl 2.145837 3.014714 0.000000 4 Cl 2.145837 3.014714 4.285665 0.000000 5 F 1.595085 3.184527 2.605147 2.605147 0.000000 6 Cl 2.060432 3.544943 3.014714 3.014714 3.184527 6 6 Cl 0.000000 Stoichiometry Cl4FP Framework group C2V[C2(PF),SGV(Cl2),SGV'(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.190269 2 17 0 0.000000 -1.772471 -0.860315 3 17 0 2.142832 0.000000 0.303779 4 17 0 -2.142832 0.000000 0.303779 5 9 0 0.000000 0.000000 1.785353 6 17 0 0.000000 1.772471 -0.860315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4881061 1.1459135 0.9344072 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 288 primitive gaussians, 110 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 696.2840376990 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 110 RedAO= T EigKep= 8.25D-03 NBF= 46 12 26 26 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 46 12 26 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/402249/Gau-28178.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) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=23473698. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2282.01874444 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0032 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 0.000508217 -0.000293419 2 17 0.000000000 -0.000018746 0.000242565 3 17 0.000079378 -0.000046552 0.000026877 4 17 -0.000079378 -0.000046552 0.000026877 5 9 0.000000000 -0.000176927 0.000102149 6 17 0.000000000 -0.000219440 -0.000105048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508217 RMS 0.000170437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242764 RMS 0.000092436 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.27D-05 DEPred=-1.11D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5155D-02 Trust test= 1.15D+00 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 0 1 0 Eigenvalues --- 0.04424 0.07255 0.10268 0.12486 0.18401 Eigenvalues --- 0.18772 0.20201 0.24199 0.24953 0.27296 Eigenvalues --- 0.27617 0.33520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.74174971D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21430 -0.21430 Iteration 1 RMS(Cart)= 0.00052266 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000034 ClnCor: largest displacement from symmetrization is 2.59D-06 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89365 0.00024 0.00069 0.00059 0.00128 3.89493 R2 4.05504 0.00008 0.00074 -0.00011 0.00063 4.05567 R3 4.05504 0.00008 0.00074 -0.00011 0.00063 4.05567 R4 3.01427 -0.00020 -0.00026 -0.00069 -0.00094 3.01333 R5 3.89365 0.00024 0.00069 0.00059 0.00128 3.89493 A1 1.59777 -0.00002 -0.00031 0.00004 -0.00028 1.59749 A2 1.59777 -0.00002 -0.00031 0.00004 -0.00028 1.59749 A3 2.10585 0.00002 0.00017 -0.00007 0.00011 2.10596 A4 2.07149 -0.00004 -0.00035 0.00013 -0.00022 2.07127 A5 1.51787 0.00005 0.00063 -0.00008 0.00055 1.51843 A6 1.59777 -0.00003 -0.00031 0.00004 -0.00028 1.59749 A7 1.51787 0.00005 0.00063 -0.00008 0.00055 1.51843 A8 1.59777 -0.00003 -0.00031 0.00004 -0.00028 1.59749 A9 2.10585 0.00002 0.00017 -0.00006 0.00011 2.10596 A10 3.19554 -0.00003 -0.00063 0.00007 -0.00056 3.19499 A11 3.05052 0.00009 0.00110 -0.00014 0.00096 3.05148 D1 1.57080 0.00001 0.00000 0.00000 0.00000 1.57080 D2 -1.61633 0.00004 0.00055 -0.00007 0.00048 -1.61585 D3 -1.57080 -0.00001 0.00000 0.00000 0.00000 -1.57080 D4 1.61633 -0.00004 -0.00055 0.00007 -0.00048 1.61585 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.52526 -0.00004 -0.00055 0.00007 -0.00048 -1.52574 D7 1.52526 0.00004 0.00055 -0.00007 0.00048 1.52574 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.001070 0.001800 YES RMS Displacement 0.000523 0.001200 YES Predicted change in Energy=-5.918979D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0604 -DE/DX = 0.0002 ! ! R2 R(1,3) 2.1458 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.1458 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.5951 -DE/DX = -0.0002 ! ! R5 R(1,6) 2.0604 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 91.5456 -DE/DX = 0.0 ! ! A2 A(2,1,4) 91.5456 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.6562 -DE/DX = 0.0 ! ! A4 A(2,1,6) 118.6876 -DE/DX = 0.0 ! ! A5 A(3,1,5) 86.9678 -DE/DX = 0.0 ! ! A6 A(3,1,6) 91.5456 -DE/DX = 0.0 ! ! A7 A(4,1,5) 86.9678 -DE/DX = 0.0 ! ! A8 A(4,1,6) 91.5456 -DE/DX = 0.0 ! ! A9 A(5,1,6) 120.6562 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 183.0911 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 174.7818 -DE/DX = 0.0001 ! ! D1 D(2,1,5,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -92.6091 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 92.6091 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -87.3909 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 87.3909 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.040033 -0.023113 2 17 0 0.000000 0.016437 2.037184 3 17 0 2.142832 0.138336 -0.079868 4 17 0 -2.142832 0.138336 -0.079868 5 9 0 0.000000 1.421417 -0.820655 6 17 0 0.000000 -1.756034 -1.032827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.060432 0.000000 3 Cl 2.145837 3.014714 0.000000 4 Cl 2.145837 3.014714 4.285665 0.000000 5 F 1.595085 3.184527 2.605147 2.605147 0.000000 6 Cl 2.060432 3.544943 3.014714 3.014714 3.184527 6 6 Cl 0.000000 Stoichiometry Cl4FP Framework group C2V[C2(PF),SGV(Cl2),SGV'(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.190269 2 17 0 0.000000 -1.772471 -0.860315 3 17 0 2.142832 0.000000 0.303779 4 17 0 -2.142832 0.000000 0.303779 5 9 0 0.000000 0.000000 1.785353 6 17 0 0.000000 1.772471 -0.860315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4881061 1.1459135 0.9344072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.60079-101.60079-101.55730-101.55730 -77.34943 Alpha occ. eigenvalues -- -24.77397 -9.52010 -9.52009 -9.47675 -9.47673 Alpha occ. eigenvalues -- -7.28394 -7.28392 -7.27461 -7.27460 -7.27290 Alpha occ. eigenvalues -- -7.27290 -7.24005 -7.24003 -7.23071 -7.23071 Alpha occ. eigenvalues -- -7.23070 -7.23069 -6.79335 -4.95765 -4.95710 Alpha occ. eigenvalues -- -4.95479 -1.27642 -0.94294 -0.88742 -0.85123 Alpha occ. eigenvalues -- -0.83187 -0.67549 -0.56426 -0.54108 -0.53578 Alpha occ. eigenvalues -- -0.47245 -0.46158 -0.40957 -0.40858 -0.38054 Alpha occ. eigenvalues -- -0.37707 -0.36369 -0.33910 -0.33654 -0.32504 Alpha occ. eigenvalues -- -0.31918 Alpha virt. eigenvalues -- -0.14417 -0.03833 -0.02830 -0.01094 0.22592 Alpha virt. eigenvalues -- 0.23921 0.28067 0.28253 0.33306 0.34109 Alpha virt. eigenvalues -- 0.35951 0.39473 0.39684 0.42095 0.42635 Alpha virt. eigenvalues -- 0.44347 0.44847 0.46476 0.46874 0.48493 Alpha virt. eigenvalues -- 0.49694 0.51847 0.52808 0.54189 0.55554 Alpha virt. eigenvalues -- 0.61539 0.61697 0.70452 0.71162 0.81236 Alpha virt. eigenvalues -- 0.81504 0.81755 0.82322 0.83744 0.84767 Alpha virt. eigenvalues -- 0.85123 0.86149 0.88111 0.89120 0.90042 Alpha virt. eigenvalues -- 0.90080 0.91613 0.93205 0.95306 0.97087 Alpha virt. eigenvalues -- 1.13124 1.13342 1.16724 1.22367 1.26767 Alpha virt. eigenvalues -- 1.34399 1.39261 1.73805 1.77224 1.84431 Alpha virt. eigenvalues -- 1.92253 1.92963 2.68680 3.30888 4.16438 Alpha virt. eigenvalues -- 4.19486 4.19847 4.28205 4.40770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.195544 0.197543 0.207225 0.207225 0.266092 0.197543 2 Cl 0.197543 17.057598 -0.087595 -0.087595 -0.010692 -0.030428 3 Cl 0.207225 -0.087595 17.215391 0.003043 -0.048195 -0.087595 4 Cl 0.207225 -0.087595 0.003043 17.215391 -0.048195 -0.087595 5 F 0.266092 -0.010692 -0.048195 -0.048195 9.098294 -0.010692 6 Cl 0.197543 -0.030428 -0.087595 -0.087595 -0.010692 17.057598 Mulliken charges: 1 1 P 0.728827 2 Cl -0.038832 3 Cl -0.202275 4 Cl -0.202275 5 F -0.246613 6 Cl -0.038832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.728827 2 Cl -0.038832 3 Cl -0.202275 4 Cl -0.202275 5 F -0.246613 6 Cl -0.038832 Electronic spatial extent (au): = 1298.2021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7292 Tot= 0.7292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.1330 YY= -65.6191 ZZ= -68.1013 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1819 YY= 3.3321 ZZ= 0.8498 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.3859 XYY= 0.0000 XXY= 0.0000 XXZ= 1.8637 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2787 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -754.9313 YYYY= -506.3453 ZZZZ= -288.6053 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -223.5566 XXZZ= -180.9011 YYZZ= -128.1965 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.962840376990D+02 E-N=-6.814326497912D+03 KE= 2.274736363665D+03 Symmetry A1 KE= 1.190670128152D+03 Symmetry A2 KE= 9.162209313811D+01 Symmetry B1 KE= 4.963009336670D+02 Symmetry B2 KE= 4.961432087082D+02 B after Tr= 0.000000 -0.058929 0.034023 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: P Cl,1,B1 Cl,1,B2,2,A1 Cl,1,B3,2,A2,3,D1,0 F,1,B4,2,A3,3,D2,0 Cl,1,B5,2,A4,3,D3,0 Variables: B1=2.06043214 B2=2.14583674 B3=2.14583674 B4=1.59508456 B5=2.06043214 A1=91.54556206 A2=91.54556206 A3=120.65617565 A4=118.68764869 D1=-174.78180258 D2=-87.39090129 D3=92.60909871 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\Cl4F1P1\ZDANOVSKAIA\26-Aug-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\PCl4F (equat)\\0, 1\P,0.,0.0400334404,-0.0231133125\Cl,0.,0.0164368092,2.0371837048\Cl,2 .1428324001,0.1383363037,-0.0798684844\Cl,-2.1428324001,0.1383363037,- 0.0798684844\F,0.,1.4214172674,-0.8206554571\Cl,0.,-1.7560342344,-1.03 28268899\\Version=EM64L-G09RevD.01\State=1-A1\HF=-2282.0187444\RMSD=3. 218e-09\RMSF=1.704e-04\Dipole=0.,-0.2484425,0.1434383\Quadrupole=-3.10 91215,1.0931871,2.0159345,0.,0.,0.7991223\PG=C02V [C2(P1F1),SGV(Cl2),S GV'(Cl2)]\\@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 2 minutes 34.7 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 26 08:57:05 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-13362/402249/Gau-28178.chk" ------------- PCl4F (equat) ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.,0.0400334404,-0.0231133124 Cl,0,0.,0.0164368093,2.037183705 Cl,0,2.1428324001,0.1383363038,-0.0798684842 Cl,0,-2.1428324001,0.1383363038,-0.0798684842 F,0,0.,1.4214172675,-0.820655457 Cl,0,0.,-1.7560342343,-1.0328268898 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0604 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.1458 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1458 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5951 calculate D2E/DX2 analytically ! ! R5 R(1,6) 2.0604 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 91.5456 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 91.5456 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 120.6562 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 118.6876 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 86.9678 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 91.5456 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 86.9678 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 91.5456 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 120.6562 calculate D2E/DX2 analytically ! ! A10 L(3,1,4,2,-1) 183.0911 calculate D2E/DX2 analytically ! ! A11 L(3,1,4,2,-2) 174.7818 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,3) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -92.6091 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -90.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,4) 92.6091 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -87.3909 calculate D2E/DX2 analytically ! ! D7 D(4,1,6,5) 87.3909 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 0.040033 -0.023113 2 17 0 0.000000 0.016437 2.037184 3 17 0 2.142832 0.138336 -0.079868 4 17 0 -2.142832 0.138336 -0.079868 5 9 0 0.000000 1.421417 -0.820655 6 17 0 0.000000 -1.756034 -1.032827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.060432 0.000000 3 Cl 2.145837 3.014714 0.000000 4 Cl 2.145837 3.014714 4.285665 0.000000 5 F 1.595085 3.184527 2.605147 2.605147 0.000000 6 Cl 2.060432 3.544943 3.014714 3.014714 3.184527 6 6 Cl 0.000000 Stoichiometry Cl4FP Framework group C2V[C2(PF),SGV(Cl2),SGV'(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.190269 2 17 0 0.000000 -1.772471 -0.860315 3 17 0 2.142832 0.000000 0.303779 4 17 0 -2.142832 0.000000 0.303779 5 9 0 0.000000 0.000000 1.785353 6 17 0 0.000000 1.772471 -0.860315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4881061 1.1459135 0.9344072 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 288 primitive gaussians, 110 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 696.2840376990 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 110 RedAO= T EigKep= 8.25D-03 NBF= 46 12 26 26 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 46 12 26 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/402249/Gau-28178.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) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (B1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=23473698. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2282.01874444 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 110 NOA= 46 NOB= 46 NVA= 64 NVB= 64 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=23419023. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.96D-14 6.67D-09 XBig12= 7.02D+01 4.72D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.96D-14 6.67D-09 XBig12= 8.53D+00 7.90D-01. 15 vectors produced by pass 2 Test12= 1.96D-14 6.67D-09 XBig12= 3.58D-01 2.54D-01. 15 vectors produced by pass 3 Test12= 1.96D-14 6.67D-09 XBig12= 1.07D-02 2.90D-02. 15 vectors produced by pass 4 Test12= 1.96D-14 6.67D-09 XBig12= 8.08D-05 2.60D-03. 15 vectors produced by pass 5 Test12= 1.96D-14 6.67D-09 XBig12= 6.39D-07 1.73D-04. 13 vectors produced by pass 6 Test12= 1.96D-14 6.67D-09 XBig12= 1.59D-09 9.23D-06. 5 vectors produced by pass 7 Test12= 1.96D-14 6.67D-09 XBig12= 3.03D-12 3.23D-07. 2 vectors produced by pass 8 Test12= 1.96D-14 6.67D-09 XBig12= 3.86D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 110 with 15 vectors. Isotropic polarizability for W= 0.000000 62.05 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) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.60079-101.60079-101.55730-101.55730 -77.34943 Alpha occ. eigenvalues -- -24.77397 -9.52010 -9.52009 -9.47675 -9.47673 Alpha occ. eigenvalues -- -7.28394 -7.28392 -7.27461 -7.27460 -7.27290 Alpha occ. eigenvalues -- -7.27290 -7.24005 -7.24003 -7.23071 -7.23071 Alpha occ. eigenvalues -- -7.23070 -7.23069 -6.79335 -4.95765 -4.95710 Alpha occ. eigenvalues -- -4.95479 -1.27642 -0.94294 -0.88742 -0.85123 Alpha occ. eigenvalues -- -0.83187 -0.67549 -0.56426 -0.54108 -0.53578 Alpha occ. eigenvalues -- -0.47245 -0.46158 -0.40957 -0.40858 -0.38054 Alpha occ. eigenvalues -- -0.37707 -0.36369 -0.33910 -0.33654 -0.32504 Alpha occ. eigenvalues -- -0.31918 Alpha virt. eigenvalues -- -0.14417 -0.03833 -0.02830 -0.01094 0.22592 Alpha virt. eigenvalues -- 0.23921 0.28067 0.28253 0.33306 0.34109 Alpha virt. eigenvalues -- 0.35951 0.39473 0.39684 0.42095 0.42635 Alpha virt. eigenvalues -- 0.44347 0.44847 0.46476 0.46874 0.48493 Alpha virt. eigenvalues -- 0.49694 0.51847 0.52808 0.54189 0.55554 Alpha virt. eigenvalues -- 0.61539 0.61697 0.70452 0.71162 0.81236 Alpha virt. eigenvalues -- 0.81504 0.81755 0.82322 0.83744 0.84767 Alpha virt. eigenvalues -- 0.85123 0.86149 0.88111 0.89120 0.90042 Alpha virt. eigenvalues -- 0.90080 0.91613 0.93205 0.95306 0.97087 Alpha virt. eigenvalues -- 1.13124 1.13342 1.16724 1.22367 1.26767 Alpha virt. eigenvalues -- 1.34399 1.39261 1.73805 1.77224 1.84431 Alpha virt. eigenvalues -- 1.92253 1.92963 2.68680 3.30888 4.16438 Alpha virt. eigenvalues -- 4.19486 4.19847 4.28205 4.40770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.195544 0.197543 0.207225 0.207225 0.266092 0.197543 2 Cl 0.197543 17.057598 -0.087595 -0.087595 -0.010692 -0.030428 3 Cl 0.207225 -0.087595 17.215391 0.003043 -0.048195 -0.087595 4 Cl 0.207225 -0.087595 0.003043 17.215391 -0.048195 -0.087595 5 F 0.266092 -0.010692 -0.048195 -0.048195 9.098294 -0.010692 6 Cl 0.197543 -0.030428 -0.087595 -0.087595 -0.010692 17.057598 Mulliken charges: 1 1 P 0.728827 2 Cl -0.038832 3 Cl -0.202275 4 Cl -0.202275 5 F -0.246613 6 Cl -0.038832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.728827 2 Cl -0.038832 3 Cl -0.202275 4 Cl -0.202275 5 F -0.246613 6 Cl -0.038832 APT charges: 1 1 P 2.547585 2 Cl -0.461403 3 Cl -0.505646 4 Cl -0.505646 5 F -0.613487 6 Cl -0.461403 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.547585 2 Cl -0.461403 3 Cl -0.505646 4 Cl -0.505646 5 F -0.613487 6 Cl -0.461403 Electronic spatial extent (au): = 1298.2021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7292 Tot= 0.7292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.1330 YY= -65.6191 ZZ= -68.1013 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1819 YY= 3.3321 ZZ= 0.8498 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.3859 XYY= 0.0000 XXY= 0.0000 XXZ= 1.8637 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2787 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -754.9313 YYYY= -506.3453 ZZZZ= -288.6053 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -223.5566 XXZZ= -180.9011 YYZZ= -128.1965 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.962840376990D+02 E-N=-6.814326496724D+03 KE= 2.274736363313D+03 Symmetry A1 KE= 1.190670128036D+03 Symmetry A2 KE= 9.162209310322D+01 Symmetry B1 KE= 4.963009335189D+02 Symmetry B2 KE= 4.961432086552D+02 Exact polarizability: 74.784 0.000 65.189 0.000 0.000 46.185 Approx polarizability: 111.647 0.000 102.270 0.000 0.000 73.103 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 --- -11.0486 -10.1626 -8.3101 -0.0067 -0.0058 -0.0050 Low frequencies --- 95.4158 97.5082 249.5667 Diagonal vibrational polarizability: 49.7488791 21.4397566 11.1689633 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 B2 A1 A2 Frequencies -- 95.4114 97.5082 249.5667 Red. masses -- 23.4244 34.7801 34.9689 Frc consts -- 0.1256 0.1948 1.2832 IR Inten -- 0.7402 0.1929 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.07 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 2 17 0.00 -0.07 0.14 0.00 -0.35 0.46 0.54 0.00 0.00 3 17 0.00 0.33 0.00 0.02 0.00 -0.40 0.00 -0.45 0.00 4 17 0.00 0.33 0.00 -0.02 0.00 -0.40 0.00 0.45 0.00 5 9 0.00 -0.85 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 6 17 0.00 -0.07 -0.14 0.00 0.35 0.46 -0.54 0.00 0.00 4 5 6 A1 B1 B2 Frequencies -- 273.6270 274.2861 284.0395 Red. masses -- 32.0091 33.1536 31.4089 Frc consts -- 1.4120 1.4696 1.4930 IR Inten -- 1.3995 2.1417 3.8477 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.40 -0.24 0.00 0.00 0.00 0.30 0.00 2 17 0.00 0.43 0.07 0.48 0.00 0.00 0.00 0.34 0.34 3 17 0.19 0.00 -0.35 -0.29 0.00 -0.32 0.00 -0.35 0.00 4 17 -0.19 0.00 -0.35 -0.29 0.00 0.32 0.00 -0.35 0.00 5 9 0.00 0.00 0.38 -0.32 0.00 0.00 0.00 -0.45 0.00 6 17 0.00 -0.43 0.07 0.48 0.00 0.00 0.00 0.34 -0.34 7 8 9 A1 B1 A1 Frequencies -- 304.4437 406.3382 418.8760 Red. masses -- 32.5870 22.8550 29.6980 Frc consts -- 1.7795 2.2233 3.0701 IR Inten -- 8.4256 0.0974 16.4914 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.25 -0.05 0.00 0.00 0.00 0.00 -0.40 2 17 0.00 0.02 0.07 -0.06 0.00 0.00 0.00 0.38 0.28 3 17 0.61 0.00 0.14 0.32 0.00 -0.13 -0.22 0.00 0.05 4 17 -0.61 0.00 0.14 0.32 0.00 0.13 0.22 0.00 0.05 5 9 0.00 0.00 -0.36 -0.87 0.00 0.00 0.00 0.00 -0.54 6 17 0.00 -0.02 0.07 -0.06 0.00 0.00 0.00 -0.38 0.28 10 11 12 B1 B2 A1 Frequencies -- 483.1883 576.8829 870.6810 Red. masses -- 30.0286 31.5392 23.0671 Frc consts -- 4.1306 6.1841 10.3029 IR Inten -- 424.8177 222.2023 144.9091 Atom AN X Y Z X Y Z X Y Z 1 15 0.87 0.00 0.00 0.00 0.87 0.00 0.00 0.00 0.58 2 17 -0.05 0.00 0.00 0.00 -0.30 -0.14 0.00 -0.03 -0.03 3 17 -0.24 0.00 -0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 4 17 -0.24 0.00 0.06 0.00 -0.04 0.00 0.02 0.00 0.00 5 9 -0.35 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 -0.81 6 17 -0.05 0.00 0.00 0.00 -0.30 0.14 0.00 0.03 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 9 and mass 18.99840 Atom 6 has atomic number 17 and mass 34.96885 Molecular mass: 189.84758 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1212.777218 1574.936726 1931.429095 X 1.000000 0.000000 0.000000 Y 0.000000 1.000000 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07142 0.05500 0.04484 Rotational constants (GHZ): 1.48811 1.14591 0.93441 Zero-point vibrational energy 25928.2 (Joules/Mol) 6.19698 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 137.28 140.29 359.07 393.69 394.64 (Kelvin) 408.67 438.03 584.63 602.67 695.20 830.00 1252.71 Zero-point correction= 0.009876 (Hartree/Particle) Thermal correction to Energy= 0.017506 Thermal correction to Enthalpy= 0.018450 Thermal correction to Gibbs Free Energy= -0.023340 Sum of electronic and zero-point Energies= -2282.008869 Sum of electronic and thermal Energies= -2282.001239 Sum of electronic and thermal Enthalpies= -2282.000295 Sum of electronic and thermal Free Energies= -2282.042085 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 10.985 24.235 87.954 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.629 Rotational 0.889 2.981 28.313 Vibrational 9.207 18.274 18.012 Vibration 1 0.603 1.952 3.546 Vibration 2 0.603 1.951 3.504 Vibration 3 0.662 1.763 1.734 Vibration 4 0.676 1.722 1.573 Vibration 5 0.677 1.721 1.569 Vibration 6 0.682 1.703 1.509 Vibration 7 0.695 1.665 1.392 Vibration 8 0.771 1.456 0.940 Vibration 9 0.782 1.429 0.896 Vibration 10 0.839 1.287 0.702 Vibration 11 0.933 1.081 0.491 Q Log10(Q) Ln(Q) Total Bot 0.544092D+11 10.735672 24.719799 Total V=0 0.189707D+16 15.278083 35.179086 Vib (Bot) 0.153933D-02 -2.812668 -6.476409 Vib (Bot) 1 0.215284D+01 0.333012 0.766789 Vib (Bot) 2 0.210572D+01 0.323401 0.744659 Vib (Bot) 3 0.782203D+00 -0.106681 -0.245641 Vib (Bot) 4 0.704983D+00 -0.151821 -0.349582 Vib (Bot) 5 0.703049D+00 -0.153014 -0.352329 Vib (Bot) 6 0.675434D+00 -0.170417 -0.392401 Vib (Bot) 7 0.623099D+00 -0.205443 -0.473050 Vib (Bot) 8 0.436596D+00 -0.359920 -0.828747 Vib (Bot) 9 0.419552D+00 -0.377215 -0.868569 Vib (Bot) 10 0.345184D+00 -0.461950 -1.063679 Vib (Bot) 11 0.264972D+00 -0.576801 -1.328133 Vib (V=0) 0.536713D+02 1.729742 3.982879 Vib (V=0) 1 0.271014D+01 0.432992 0.997001 Vib (V=0) 2 0.266427D+01 0.425579 0.979931 Vib (V=0) 3 0.142835D+01 0.154836 0.356523 Vib (V=0) 4 0.136429D+01 0.134907 0.310636 Vib (V=0) 5 0.136272D+01 0.134405 0.309479 Vib (V=0) 6 0.134036D+01 0.127223 0.292941 Vib (V=0) 7 0.129891D+01 0.113578 0.261523 Vib (V=0) 8 0.116379D+01 0.065874 0.151681 Vib (V=0) 9 0.115270D+01 0.061718 0.142111 Vib (V=0) 10 0.110758D+01 0.044375 0.102176 Vib (V=0) 11 0.106587D+01 0.027705 0.063792 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.102816D+09 8.012063 18.448456 Rotational 0.343778D+06 5.536278 12.747751 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000508218 -0.000293420 2 17 0.000000000 -0.000018746 0.000242566 3 17 0.000079372 -0.000046553 0.000026878 4 17 -0.000079372 -0.000046553 0.000026878 5 9 0.000000000 -0.000176924 0.000102147 6 17 0.000000000 -0.000219441 -0.000105048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508218 RMS 0.000170436 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000242764 RMS 0.000092436 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 --- 0.02848 0.04210 0.05520 0.10665 0.11726 Eigenvalues --- 0.13612 0.14020 0.16919 0.18561 0.20387 Eigenvalues --- 0.27987 0.34041 Angle between quadratic step and forces= 24.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00073287 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.91D-07 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89365 0.00024 0.00000 0.00166 0.00166 3.89532 R2 4.05504 0.00008 0.00000 0.00029 0.00029 4.05533 R3 4.05504 0.00008 0.00000 0.00029 0.00029 4.05533 R4 3.01427 -0.00020 0.00000 -0.00089 -0.00089 3.01338 R5 3.89365 0.00024 0.00000 0.00166 0.00166 3.89532 A1 1.59777 -0.00002 0.00000 -0.00034 -0.00034 1.59743 A2 1.59777 -0.00002 0.00000 -0.00034 -0.00034 1.59743 A3 2.10585 0.00002 0.00000 -0.00011 -0.00011 2.10574 A4 2.07149 -0.00004 0.00000 0.00021 0.00021 2.07170 A5 1.51787 0.00005 0.00000 0.00065 0.00065 1.51853 A6 1.59777 -0.00003 0.00000 -0.00034 -0.00034 1.59743 A7 1.51787 0.00005 0.00000 0.00065 0.00065 1.51853 A8 1.59777 -0.00003 0.00000 -0.00034 -0.00034 1.59743 A9 2.10585 0.00002 0.00000 -0.00011 -0.00011 2.10574 A10 3.19554 -0.00003 0.00000 -0.00067 -0.00067 3.19487 A11 3.05052 0.00009 0.00000 0.00112 0.00112 3.05164 D1 1.57080 0.00001 0.00000 0.00000 0.00000 1.57080 D2 -1.61633 0.00004 0.00000 0.00056 0.00056 -1.61578 D3 -1.57080 -0.00001 0.00000 0.00000 0.00000 -1.57080 D4 1.61633 -0.00004 0.00000 -0.00056 -0.00056 1.61578 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.52526 -0.00004 0.00000 -0.00056 -0.00056 -1.52582 D7 1.52526 0.00004 0.00000 0.00056 0.00056 1.52582 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.001769 0.001800 YES RMS Displacement 0.000733 0.001200 YES Predicted change in Energy=-6.639300D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0604 -DE/DX = 0.0002 ! ! R2 R(1,3) 2.1458 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.1458 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.5951 -DE/DX = -0.0002 ! ! R5 R(1,6) 2.0604 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 91.5456 -DE/DX = 0.0 ! ! A2 A(2,1,4) 91.5456 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.6562 -DE/DX = 0.0 ! ! A4 A(2,1,6) 118.6876 -DE/DX = 0.0 ! ! A5 A(3,1,5) 86.9678 -DE/DX = 0.0 ! ! A6 A(3,1,6) 91.5456 -DE/DX = 0.0 ! ! A7 A(4,1,5) 86.9678 -DE/DX = 0.0 ! ! A8 A(4,1,6) 91.5456 -DE/DX = 0.0 ! ! A9 A(5,1,6) 120.6562 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 183.0911 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 174.7818 -DE/DX = 0.0001 ! ! D1 D(2,1,5,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -92.6091 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 92.6091 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -87.3909 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 26 08:57:11 2019.