Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402310/Gau-26807.inp" -scrdir="/scratch/webmo-13362/402310/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26808. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 29-Aug-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- PCl3F2 (ax,eq) -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P Cl 1 B1 F 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 2.05192 B2 1.61157 B3 2.14225 B4 1.58783 B5 2.05192 A1 89.44801 A2 92.18663 A3 119.54592 A4 120.84586 D1 -177.11512 D2 -88.08908 D3 89.02734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0519 estimate D2E/DX2 ! ! R2 R(1,3) 1.6116 estimate D2E/DX2 ! ! R3 R(1,4) 2.1423 estimate D2E/DX2 ! ! R4 R(1,5) 1.5878 estimate D2E/DX2 ! ! R5 R(1,6) 2.0519 estimate D2E/DX2 ! ! A1 A(2,1,3) 89.448 estimate D2E/DX2 ! ! A2 A(2,1,4) 92.1866 estimate D2E/DX2 ! ! A3 A(2,1,5) 119.5459 estimate D2E/DX2 ! ! A4 A(2,1,6) 120.8459 estimate D2E/DX2 ! ! A5 A(3,1,5) 88.61 estimate D2E/DX2 ! ! A6 A(3,1,6) 89.448 estimate D2E/DX2 ! ! A7 A(4,1,5) 88.075 estimate D2E/DX2 ! ! A8 A(4,1,6) 92.1866 estimate D2E/DX2 ! ! A9 A(5,1,6) 119.5459 estimate D2E/DX2 ! ! A10 L(3,1,4,2,-1) 181.6346 estimate D2E/DX2 ! ! A11 L(3,1,4,2,-2) 177.1151 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 119.5034 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 88.5771 estimate D2E/DX2 ! ! D3 D(2,1,6,3) -89.0273 estimate D2E/DX2 ! ! D4 D(2,1,5,4) -91.4229 estimate D2E/DX2 ! ! D5 D(2,1,6,4) 93.8575 estimate D2E/DX2 ! ! D6 D(2,1,6,5) -177.1164 estimate D2E/DX2 ! ! D7 D(3,1,6,5) -88.0891 estimate D2E/DX2 ! ! D8 D(4,1,6,5) 89.026 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 34 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 2.051923 3 9 0 1.611500 0.000000 0.015526 4 17 0 -2.137978 0.107740 -0.081737 5 9 0 0.046062 1.380582 -0.782992 6 17 0 0.029905 -1.761424 -1.052083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.051923 0.000000 3 F 1.611575 2.596892 0.000000 4 Cl 2.142251 3.022426 3.752287 0.000000 5 F 1.587830 3.153549 2.234778 2.623341 0.000000 6 Cl 2.051923 3.569084 2.596892 3.022426 3.153549 6 6 Cl 0.000000 Stoichiometry Cl3F2P Framework group CS[SG(ClF2P),X(Cl2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.246474 0.216510 0.000000 2 17 0 0.273543 -0.795945 1.784542 3 9 0 1.858007 0.228131 0.000000 4 17 0 -1.893030 0.324961 0.000000 5 9 0 0.273543 1.804109 0.000000 6 17 0 0.273543 -0.795945 -1.784542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6213623 1.5242896 1.1874630 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 106 basis functions, 264 primitive gaussians, 106 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 613.2060940174 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 106 RedAO= T EigKep= 5.49D-03 NBF= 69 37 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 69 37 ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=24272706. 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) = -1921.68614379 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.59345-101.59345-101.55540 -77.35773 -24.76931 Alpha occ. eigenvalues -- -24.73123 -9.51305 -9.51304 -9.47488 -7.27664 Alpha occ. eigenvalues -- -7.27662 -7.26766 -7.26765 -7.26595 -7.26595 Alpha occ. eigenvalues -- -7.23812 -7.22890 -7.22886 -6.79763 -4.96218 Alpha occ. eigenvalues -- -4.96151 -4.95987 -1.28463 -1.22612 -0.92307 Alpha occ. eigenvalues -- -0.88319 -0.83710 -0.68256 -0.57310 -0.55662 Alpha occ. eigenvalues -- -0.54968 -0.49262 -0.47953 -0.44838 -0.44799 Alpha occ. eigenvalues -- -0.39831 -0.39447 -0.37556 -0.36802 -0.36147 Alpha occ. eigenvalues -- -0.32930 -0.32274 Alpha virt. eigenvalues -- -0.12192 -0.01731 -0.01186 0.07372 0.22133 Alpha virt. eigenvalues -- 0.23454 0.27994 0.29933 0.34174 0.35867 Alpha virt. eigenvalues -- 0.39157 0.40921 0.41810 0.43790 0.46905 Alpha virt. eigenvalues -- 0.47342 0.48416 0.49212 0.51424 0.53918 Alpha virt. eigenvalues -- 0.54357 0.60410 0.62704 0.63660 0.77022 Alpha virt. eigenvalues -- 0.81820 0.81954 0.82057 0.82868 0.84871 Alpha virt. eigenvalues -- 0.85573 0.86375 0.89075 0.89598 0.91428 Alpha virt. eigenvalues -- 0.92250 0.96342 1.12929 1.13809 1.16258 Alpha virt. eigenvalues -- 1.20094 1.25228 1.28416 1.31394 1.39237 Alpha virt. eigenvalues -- 1.41481 1.69570 1.74483 1.76634 1.79657 Alpha virt. eigenvalues -- 1.83364 1.87459 1.90630 1.98011 1.98681 Alpha virt. eigenvalues -- 2.01458 2.62753 2.78651 3.39077 4.17572 Alpha virt. eigenvalues -- 4.20939 4.21451 4.36641 4.54218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.834931 0.218523 0.260108 0.220080 0.301220 0.218523 2 Cl 0.218523 17.031761 -0.043358 -0.082001 -0.013688 -0.032082 3 F 0.260108 -0.043358 9.186607 0.000694 -0.036891 -0.043358 4 Cl 0.220080 -0.082001 0.000694 17.202408 -0.044260 -0.082001 5 F 0.301220 -0.013688 -0.036891 -0.044260 9.056888 -0.013688 6 Cl 0.218523 -0.032082 -0.043358 -0.082001 -0.013688 17.031761 Mulliken charges: 1 1 P 0.946614 2 Cl -0.079155 3 F -0.323803 4 Cl -0.214920 5 F -0.249580 6 Cl -0.079155 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.946614 2 Cl -0.079155 3 F -0.323803 4 Cl -0.214920 5 F -0.249580 6 Cl -0.079155 Electronic spatial extent (au): = 1057.3104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4017 Y= -0.5245 Z= 0.0000 Tot= 0.6607 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.0709 YY= -60.0033 ZZ= -57.8807 XY= 0.2343 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4193 YY= 0.6483 ZZ= 2.7710 XY= 0.2343 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7777 YYY= 7.3545 ZZZ= 0.0000 XYY= 4.8949 XXY= 2.8651 XXZ= 0.0000 XZZ= 5.2504 YZZ= 0.0868 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -447.0112 YYYY= -260.5177 ZZZZ= -503.1043 XXXY= 24.2618 XXXZ= 0.0000 YYYX= 25.1064 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.9871 XXZZ= -166.8852 YYZZ= -123.8231 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.7068 N-N= 6.132060940174D+02 E-N=-5.792724560485D+03 KE= 1.915018357985D+03 Symmetry A' KE= 1.366653757723D+03 Symmetry A" KE= 5.483646002622D+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 -0.000315967 -0.000021439 0.000009122 2 17 0.000051398 0.000013441 0.000143316 3 9 0.000053460 0.000058261 -0.000032546 4 17 -0.000053673 -0.000030301 0.000016678 5 9 0.000211191 0.000095746 -0.000052298 6 17 0.000053591 -0.000115708 -0.000084271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315967 RMS 0.000109289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143199 RMS 0.000070278 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00298 0.05172 0.07741 0.10641 0.19110 Eigenvalues --- 0.22329 0.24974 0.24995 0.29263 0.29263 Eigenvalues --- 0.49043 0.53645 RFO step: Lambda=-9.67524668D-07 EMin= 2.97697797D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057699 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 2.40D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87757 0.00014 0.00000 0.00049 0.00049 3.87806 R2 3.04544 0.00005 0.00000 0.00011 0.00011 3.04554 R3 4.04827 0.00005 0.00000 0.00023 0.00023 4.04850 R4 3.00056 0.00012 0.00000 0.00022 0.00022 3.00078 R5 3.87757 0.00014 0.00000 0.00049 0.00049 3.87806 A1 1.56116 0.00001 0.00000 -0.00021 -0.00024 1.56092 A2 1.60896 0.00000 0.00000 0.00026 0.00029 1.60925 A3 2.08647 -0.00002 0.00000 -0.00010 -0.00011 2.08636 A4 2.10916 0.00004 0.00000 0.00013 0.00013 2.10929 A5 1.54654 -0.00010 0.00000 -0.00112 -0.00112 1.54542 A6 1.56116 0.00001 0.00000 -0.00033 -0.00024 1.56092 A7 1.53720 0.00009 0.00000 0.00101 0.00101 1.53821 A8 1.60896 -0.00001 0.00000 0.00038 0.00029 1.60925 A9 2.08647 -0.00003 0.00000 -0.00011 -0.00011 2.08636 A10 3.17012 0.00000 0.00000 0.00005 0.00005 3.17017 A11 3.09124 -0.00001 0.00000 -0.00009 -0.00010 3.09115 D1 2.08573 0.00000 0.00000 -0.00003 -0.00008 2.08564 D2 1.54596 -0.00005 0.00000 -0.00088 -0.00091 1.54505 D3 -1.55382 -0.00001 0.00000 0.00045 0.00043 -1.55339 D4 -1.59563 -0.00005 0.00000 -0.00088 -0.00091 -1.59654 D5 1.63812 0.00000 0.00000 0.00055 0.00052 1.63865 D6 -3.09126 0.00010 0.00000 0.00192 0.00185 -3.08941 D7 -1.53744 0.00011 0.00000 0.00147 0.00142 -1.53602 D8 1.55380 0.00010 0.00000 0.00138 0.00133 1.55512 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.001859 0.001800 NO RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-4.814230D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000486 -0.000031 0.000013 2 17 0 0.000209 0.000114 2.052193 3 9 0 1.611073 0.000246 0.015382 4 17 0 -2.138598 0.107548 -0.081634 5 9 0 0.047046 1.380618 -0.783004 6 17 0 0.030118 -1.761596 -1.052316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.052180 0.000000 3 F 1.611632 2.596821 0.000000 4 Cl 2.142373 3.023119 3.752460 0.000000 5 F 1.587944 3.153779 2.233613 2.624817 0.000000 6 Cl 2.052180 3.569662 2.596821 3.023119 3.153779 6 6 Cl 0.000000 Stoichiometry Cl3F2P Framework group CS[SG(ClF2P),X(Cl2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.245991 0.216574 0.000000 2 17 0 0.274057 -0.795865 1.784831 3 9 0 1.857575 0.228991 0.000000 4 17 0 -1.893677 0.324204 0.000000 5 9 0 0.274057 1.804269 0.000000 6 17 0 0.274057 -0.795865 -1.784831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6210184 1.5238722 1.1871292 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 106 basis functions, 264 primitive gaussians, 106 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 613.1406596904 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 106 RedAO= T EigKep= 5.49D-03 NBF= 69 37 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 69 37 Initial guess from the checkpoint file: "/scratch/webmo-13362/402310/Gau-26808.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000173 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=24272706. 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) = -1921.68614409 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0035 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 -0.000092962 0.000031928 -0.000019013 2 17 -0.000015280 0.000005564 0.000050881 3 9 0.000113240 -0.000067749 0.000039536 4 17 0.000110827 0.000012495 -0.000006023 5 9 -0.000101334 0.000058711 -0.000034293 6 17 -0.000014491 -0.000040950 -0.000031087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113240 RMS 0.000058724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113437 RMS 0.000048059 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.93D-07 DEPred=-4.81D-07 R= 6.09D-01 Trust test= 6.09D-01 RLast= 3.54D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00298 0.05642 0.07940 0.12878 0.19178 Eigenvalues --- 0.24471 0.24935 0.25285 0.26649 0.29263 Eigenvalues --- 0.49402 0.52755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.04104965D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74389 0.25611 Iteration 1 RMS(Cart)= 0.00021894 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 7.13D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87806 0.00005 -0.00012 0.00032 0.00019 3.87825 R2 3.04554 0.00011 -0.00003 0.00021 0.00019 3.04573 R3 4.04850 -0.00011 -0.00006 -0.00028 -0.00034 4.04816 R4 3.00078 0.00007 -0.00006 0.00017 0.00012 3.00090 R5 3.87806 0.00005 -0.00012 0.00032 0.00019 3.87825 A1 1.56092 -0.00001 0.00006 -0.00014 -0.00008 1.56084 A2 1.60925 0.00000 -0.00007 0.00001 -0.00007 1.60918 A3 2.08636 -0.00001 0.00003 -0.00005 -0.00003 2.08634 A4 2.10929 0.00001 -0.00003 0.00010 0.00006 2.10935 A5 1.54542 0.00008 0.00029 0.00016 0.00045 1.54587 A6 1.56092 -0.00003 0.00006 -0.00014 -0.00008 1.56084 A7 1.53821 -0.00004 -0.00026 0.00011 -0.00015 1.53806 A8 1.60925 0.00001 -0.00007 0.00000 -0.00007 1.60918 A9 2.08636 0.00000 0.00003 -0.00005 -0.00003 2.08634 A10 3.17017 -0.00002 -0.00001 -0.00013 -0.00015 3.17002 A11 3.09115 0.00003 0.00002 0.00024 0.00026 3.09141 D1 2.08564 0.00000 0.00002 0.00000 -0.00003 2.08562 D2 1.54505 0.00003 0.00023 -0.00007 0.00016 1.54521 D3 -1.55339 0.00003 -0.00011 0.00026 0.00015 -1.55325 D4 -1.59654 0.00003 0.00023 -0.00007 0.00016 -1.59638 D5 1.63865 0.00001 -0.00013 0.00002 -0.00011 1.63853 D6 -3.08941 -0.00004 -0.00047 0.00015 -0.00032 -3.08974 D7 -1.53602 -0.00007 -0.00036 -0.00011 -0.00047 -1.53649 D8 1.55512 -0.00004 -0.00034 0.00013 -0.00021 1.55491 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000556 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-1.038969D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0522 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.6116 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.1424 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.5879 -DE/DX = 0.0001 ! ! R5 R(1,6) 2.0522 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 89.4342 -DE/DX = 0.0 ! ! A2 A(2,1,4) 92.2032 -DE/DX = 0.0 ! ! A3 A(2,1,5) 119.5399 -DE/DX = 0.0 ! ! A4 A(2,1,6) 120.8533 -DE/DX = 0.0 ! ! A5 A(3,1,5) 88.5458 -DE/DX = 0.0001 ! ! A6 A(3,1,6) 89.4342 -DE/DX = 0.0 ! ! A7 A(4,1,5) 88.1331 -DE/DX = 0.0 ! ! A8 A(4,1,6) 92.2032 -DE/DX = 0.0 ! ! A9 A(5,1,6) 119.5399 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 181.6375 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 177.1096 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 119.4986 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 88.525 -DE/DX = 0.0 ! ! D3 D(2,1,6,3) -89.0029 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) -91.475 -DE/DX = 0.0 ! ! D5 D(2,1,6,4) 93.8875 -DE/DX = 0.0 ! ! D6 D(2,1,6,5) -177.0104 -DE/DX = 0.0 ! ! D7 D(3,1,6,5) -88.0076 -DE/DX = -0.0001 ! ! D8 D(4,1,6,5) 89.1021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000486 -0.000031 0.000013 2 17 0 0.000209 0.000114 2.052193 3 9 0 1.611073 0.000246 0.015382 4 17 0 -2.138598 0.107548 -0.081634 5 9 0 0.047046 1.380618 -0.783004 6 17 0 0.030118 -1.761596 -1.052316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.052180 0.000000 3 F 1.611632 2.596821 0.000000 4 Cl 2.142373 3.023119 3.752460 0.000000 5 F 1.587944 3.153779 2.233613 2.624817 0.000000 6 Cl 2.052180 3.569662 2.596821 3.023119 3.153779 6 6 Cl 0.000000 Stoichiometry Cl3F2P Framework group CS[SG(ClF2P),X(Cl2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.245991 0.216574 0.000000 2 17 0 0.274057 -0.795865 1.784831 3 9 0 1.857575 0.228991 0.000000 4 17 0 -1.893677 0.324204 0.000000 5 9 0 0.274057 1.804269 0.000000 6 17 0 0.274057 -0.795865 -1.784831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6210184 1.5238722 1.1871292 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.59345-101.59345-101.55557 -77.35773 -24.76925 Alpha occ. eigenvalues -- -24.73107 -9.51304 -9.51303 -9.47503 -7.27664 Alpha occ. eigenvalues -- -7.27662 -7.26765 -7.26764 -7.26594 -7.26594 Alpha occ. eigenvalues -- -7.23828 -7.22905 -7.22901 -6.79762 -4.96217 Alpha occ. eigenvalues -- -4.96150 -4.95987 -1.28456 -1.22595 -0.92301 Alpha occ. eigenvalues -- -0.88315 -0.83718 -0.68254 -0.57300 -0.55659 Alpha occ. eigenvalues -- -0.54963 -0.49257 -0.47943 -0.44832 -0.44782 Alpha occ. eigenvalues -- -0.39829 -0.39444 -0.37553 -0.36799 -0.36152 Alpha occ. eigenvalues -- -0.32941 -0.32284 Alpha virt. eigenvalues -- -0.12206 -0.01739 -0.01196 0.07375 0.22135 Alpha virt. eigenvalues -- 0.23456 0.27990 0.29939 0.34176 0.35870 Alpha virt. eigenvalues -- 0.39151 0.40916 0.41804 0.43796 0.46905 Alpha virt. eigenvalues -- 0.47331 0.48423 0.49213 0.51436 0.53921 Alpha virt. eigenvalues -- 0.54359 0.60400 0.62698 0.63666 0.77011 Alpha virt. eigenvalues -- 0.81822 0.81954 0.82059 0.82865 0.84864 Alpha virt. eigenvalues -- 0.85567 0.86369 0.89060 0.89586 0.91414 Alpha virt. eigenvalues -- 0.92234 0.96331 1.12922 1.13806 1.16243 Alpha virt. eigenvalues -- 1.20089 1.25216 1.28434 1.31384 1.39256 Alpha virt. eigenvalues -- 1.41477 1.69534 1.74440 1.76631 1.79670 Alpha virt. eigenvalues -- 1.83390 1.87482 1.90621 1.98011 1.98641 Alpha virt. eigenvalues -- 2.01601 2.62746 2.78626 3.39090 4.17565 Alpha virt. eigenvalues -- 4.20937 4.21443 4.36635 4.54239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.835035 0.218489 0.260041 0.220025 0.301282 0.218489 2 Cl 0.218489 17.031769 -0.043360 -0.081894 -0.013691 -0.032056 3 F 0.260041 -0.043360 9.186947 0.000693 -0.037037 -0.043360 4 Cl 0.220025 -0.081894 0.000693 17.201775 -0.044117 -0.081894 5 F 0.301282 -0.013691 -0.037037 -0.044117 9.056872 -0.013691 6 Cl 0.218489 -0.032056 -0.043360 -0.081894 -0.013691 17.031769 Mulliken charges: 1 1 P 0.946640 2 Cl -0.079256 3 F -0.323923 4 Cl -0.214588 5 F -0.249617 6 Cl -0.079256 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.946640 2 Cl -0.079256 3 F -0.323923 4 Cl -0.214588 5 F -0.249617 6 Cl -0.079256 Electronic spatial extent (au): = 1057.5519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3958 Y= -0.5247 Z= 0.0000 Tot= 0.6572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.0676 YY= -60.0059 ZZ= -57.8827 XY= 0.2294 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4155 YY= 0.6462 ZZ= 2.7694 XY= 0.2294 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7564 YYY= 7.3608 ZZZ= 0.0000 XYY= 4.8943 XXY= 2.8656 XXZ= 0.0000 XZZ= 5.2561 YZZ= 0.0901 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -447.1298 YYYY= -260.5034 ZZZZ= -503.2577 XXXY= 24.2111 XXXZ= 0.0000 YYYX= 25.0538 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -120.0099 XXZZ= -166.9356 YYZZ= -123.8485 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.6771 N-N= 6.131406596904D+02 E-N=-5.792593046501D+03 KE= 1.915017153078D+03 Symmetry A' KE= 1.366653189417D+03 Symmetry A" KE= 5.483639636609D+02 B after Tr= 0.000146 0.000029 -0.000015 Rot= 1.000000 0.000000 0.000012 0.000021 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: P Cl,1,B1 F,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=2.05218005 B2=1.61163205 B3=2.14237321 B4=1.58794384 B5=2.05218005 A1=89.43420691 A2=92.20324806 A3=119.5398843 A4=120.85326725 D1=-177.10962141 D2=-88.00756706 D3=89.00286242 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\Cl3F2P1\ZDANOVSKAIA\29-Aug-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\PCl3F2 (ax,eq)\\0 ,1\P,-0.0004960448,-0.0000204015,0.0000067977\Cl,0.0001983282,0.000124 3337,2.0521867236\F,1.6110626973,0.0002562571,0.0153760253\Cl,-2.13860 82249,0.1075580287,-0.0816397194\F,0.0470353509,1.3806286486,-0.783009 5557\Cl,0.0301080609,-1.7615852448,-1.0523218785\\Version=EM64L-G09Rev D.01\State=1-A'\HF=-1921.6861441\RMSD=7.553e-09\RMSF=5.872e-05\Dipole= 0.153164,-0.1805425,0.1039278\Quadrupole=-2.5344032,0.8628151,1.671588 1,0.1614857,-0.1358918,0.6803323\PG=CS [SG(Cl1F2P1),X(Cl2)]\\@ I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN Job cpu time: 0 days 0 hours 0 minutes 51.9 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:52:52 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-13362/402310/Gau-26808.chk" -------------- PCl3F2 (ax,eq) -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,-0.0004857359,-0.0000308176,0.0000128079 Cl,0,0.0002086371,0.0001139177,2.0521927338 F,0,1.6110730062,0.000245841,0.0153820355 Cl,0,-2.138597916,0.1075476126,-0.0816337092 F,0,0.0470456598,1.3806182325,-0.7830035455 Cl,0,0.0301183698,-1.7615956608,-1.0523158683 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0522 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6116 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1424 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5879 calculate D2E/DX2 analytically ! ! R5 R(1,6) 2.0522 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 89.4342 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 92.2032 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 119.5399 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 120.8533 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 88.5458 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 89.4342 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 88.1331 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 92.2032 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 119.5399 calculate D2E/DX2 analytically ! ! A10 L(3,1,4,2,-1) 181.6375 calculate D2E/DX2 analytically ! ! A11 L(3,1,4,2,-2) 177.1096 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 119.4986 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 88.525 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,3) -89.0029 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,4) -91.475 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,4) 93.8875 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,5) -177.0104 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,5) -88.0076 calculate D2E/DX2 analytically ! ! D8 D(4,1,6,5) 89.1021 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 -0.000486 -0.000031 0.000013 2 17 0 0.000209 0.000114 2.052193 3 9 0 1.611073 0.000246 0.015382 4 17 0 -2.138598 0.107548 -0.081634 5 9 0 0.047046 1.380618 -0.783004 6 17 0 0.030118 -1.761596 -1.052316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.052180 0.000000 3 F 1.611632 2.596821 0.000000 4 Cl 2.142373 3.023119 3.752460 0.000000 5 F 1.587944 3.153779 2.233613 2.624817 0.000000 6 Cl 2.052180 3.569662 2.596821 3.023119 3.153779 6 6 Cl 0.000000 Stoichiometry Cl3F2P Framework group CS[SG(ClF2P),X(Cl2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.245991 0.216574 0.000000 2 17 0 0.274057 -0.795865 1.784831 3 9 0 1.857575 0.228991 0.000000 4 17 0 -1.893677 0.324204 0.000000 5 9 0 0.274057 1.804269 0.000000 6 17 0 0.274057 -0.795865 -1.784831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6210184 1.5238722 1.1871292 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 106 basis functions, 264 primitive gaussians, 106 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 613.1406596904 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 106 RedAO= T EigKep= 5.49D-03 NBF= 69 37 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 69 37 Initial guess from the checkpoint file: "/scratch/webmo-13362/402310/Gau-26808.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=24272706. 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) = -1921.68614409 A.U. after 1 cycles NFock= 1 Conv=0.65D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 106 NOA= 42 NOB= 42 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=24220689. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.49D-14 5.56D-09 XBig12= 5.26D+01 3.24D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.49D-14 5.56D-09 XBig12= 6.80D+00 6.78D-01. 18 vectors produced by pass 2 Test12= 1.49D-14 5.56D-09 XBig12= 2.87D-01 1.72D-01. 18 vectors produced by pass 3 Test12= 1.49D-14 5.56D-09 XBig12= 5.82D-03 1.96D-02. 18 vectors produced by pass 4 Test12= 1.49D-14 5.56D-09 XBig12= 3.57D-05 1.92D-03. 18 vectors produced by pass 5 Test12= 1.49D-14 5.56D-09 XBig12= 1.01D-07 7.38D-05. 10 vectors produced by pass 6 Test12= 1.49D-14 5.56D-09 XBig12= 2.15D-10 2.35D-06. 3 vectors produced by pass 7 Test12= 1.49D-14 5.56D-09 XBig12= 2.28D-13 9.95D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 121 with 18 vectors. Isotropic polarizability for W= 0.000000 50.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.59345-101.59345-101.55557 -77.35773 -24.76925 Alpha occ. eigenvalues -- -24.73107 -9.51304 -9.51303 -9.47503 -7.27664 Alpha occ. eigenvalues -- -7.27662 -7.26765 -7.26764 -7.26594 -7.26594 Alpha occ. eigenvalues -- -7.23827 -7.22905 -7.22901 -6.79762 -4.96217 Alpha occ. eigenvalues -- -4.96150 -4.95987 -1.28456 -1.22595 -0.92301 Alpha occ. eigenvalues -- -0.88315 -0.83718 -0.68254 -0.57300 -0.55659 Alpha occ. eigenvalues -- -0.54963 -0.49257 -0.47943 -0.44832 -0.44782 Alpha occ. eigenvalues -- -0.39829 -0.39444 -0.37553 -0.36799 -0.36152 Alpha occ. eigenvalues -- -0.32941 -0.32284 Alpha virt. eigenvalues -- -0.12206 -0.01739 -0.01196 0.07375 0.22135 Alpha virt. eigenvalues -- 0.23456 0.27990 0.29939 0.34176 0.35870 Alpha virt. eigenvalues -- 0.39151 0.40916 0.41804 0.43796 0.46905 Alpha virt. eigenvalues -- 0.47331 0.48423 0.49213 0.51436 0.53921 Alpha virt. eigenvalues -- 0.54359 0.60400 0.62698 0.63666 0.77011 Alpha virt. eigenvalues -- 0.81822 0.81954 0.82059 0.82865 0.84864 Alpha virt. eigenvalues -- 0.85567 0.86369 0.89060 0.89586 0.91414 Alpha virt. eigenvalues -- 0.92234 0.96331 1.12922 1.13806 1.16243 Alpha virt. eigenvalues -- 1.20089 1.25216 1.28434 1.31384 1.39256 Alpha virt. eigenvalues -- 1.41477 1.69534 1.74440 1.76631 1.79670 Alpha virt. eigenvalues -- 1.83390 1.87482 1.90621 1.98011 1.98641 Alpha virt. eigenvalues -- 2.01601 2.62746 2.78626 3.39090 4.17565 Alpha virt. eigenvalues -- 4.20937 4.21443 4.36635 4.54239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.835035 0.218488 0.260041 0.220025 0.301282 0.218488 2 Cl 0.218488 17.031770 -0.043360 -0.081894 -0.013691 -0.032056 3 F 0.260041 -0.043360 9.186947 0.000693 -0.037037 -0.043360 4 Cl 0.220025 -0.081894 0.000693 17.201774 -0.044117 -0.081894 5 F 0.301282 -0.013691 -0.037037 -0.044117 9.056871 -0.013691 6 Cl 0.218488 -0.032056 -0.043360 -0.081894 -0.013691 17.031770 Mulliken charges: 1 1 P 0.946640 2 Cl -0.079256 3 F -0.323923 4 Cl -0.214588 5 F -0.249616 6 Cl -0.079256 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.946640 2 Cl -0.079256 3 F -0.323923 4 Cl -0.214588 5 F -0.249616 6 Cl -0.079256 APT charges: 1 1 P 2.600449 2 Cl -0.436742 3 F -0.618556 4 Cl -0.515522 5 F -0.592887 6 Cl -0.436742 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.600449 2 Cl -0.436742 3 F -0.618556 4 Cl -0.515522 5 F -0.592887 6 Cl -0.436742 Electronic spatial extent (au): = 1057.5519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3958 Y= -0.5247 Z= 0.0000 Tot= 0.6572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.0676 YY= -60.0059 ZZ= -57.8827 XY= 0.2294 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4155 YY= 0.6462 ZZ= 2.7694 XY= 0.2294 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7564 YYY= 7.3608 ZZZ= 0.0000 XYY= 4.8943 XXY= 2.8656 XXZ= 0.0000 XZZ= 5.2561 YZZ= 0.0902 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -447.1298 YYYY= -260.5034 ZZZZ= -503.2577 XXXY= 24.2110 XXXZ= 0.0000 YYYX= 25.0538 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -120.0099 XXZZ= -166.9356 YYZZ= -123.8485 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.6771 N-N= 6.131406596904D+02 E-N=-5.792593043790D+03 KE= 1.915017151121D+03 Symmetry A' KE= 1.366653187645D+03 Symmetry A" KE= 5.483639634753D+02 Exact polarizability: 51.506 -3.945 40.528 0.000 0.000 60.140 Approx polarizability: 77.456 -5.287 62.217 0.000 0.000 90.600 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 --- -11.0012 -10.8172 0.0016 0.0023 0.0025 1.1915 Low frequencies --- 104.1461 126.5896 263.6942 Diagonal vibrational polarizability: 26.3243932 11.7444960 23.7781302 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A" Frequencies -- 104.1454 126.5890 263.6942 Red. masses -- 30.0411 21.9984 31.5594 Frc consts -- 0.1920 0.2077 1.2929 IR Inten -- 0.1176 0.6387 0.7187 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 -0.15 0.00 0.00 0.00 -0.02 0.00 0.00 0.18 2 17 -0.06 0.40 0.35 -0.11 -0.17 -0.03 0.40 -0.20 0.19 3 9 0.02 -0.50 0.00 0.00 0.00 0.37 0.00 0.00 0.32 4 17 0.01 -0.31 0.00 0.00 0.00 0.32 0.00 0.00 -0.54 5 9 0.15 -0.18 0.00 0.00 0.00 -0.82 0.00 0.00 -0.32 6 17 -0.06 0.40 -0.35 0.11 0.17 -0.03 -0.40 0.20 0.19 4 5 6 A' A' A" Frequencies -- 274.8273 330.6573 380.0997 Red. masses -- 30.9562 29.7834 23.5438 Frc consts -- 1.3776 1.9186 2.0041 IR Inten -- 1.7143 4.7197 6.3311 Atom AN X Y Z X Y Z X Y Z 1 15 -0.21 -0.24 0.00 -0.03 -0.12 0.00 0.00 0.00 -0.12 2 17 0.38 -0.02 0.21 -0.16 -0.11 0.33 0.16 0.20 -0.26 3 9 -0.21 -0.12 0.00 -0.12 0.41 0.00 0.00 0.00 0.81 4 17 -0.29 0.45 0.00 0.60 0.13 0.00 0.00 0.00 0.06 5 9 -0.32 -0.25 0.00 -0.36 -0.06 0.00 0.00 0.00 0.22 6 17 0.38 -0.02 -0.21 -0.16 -0.11 -0.33 -0.16 -0.20 -0.26 7 8 9 A' A' A' Frequencies -- 383.4204 420.3183 496.1479 Red. masses -- 24.5272 27.0199 21.5402 Frc consts -- 2.1245 2.8125 3.1241 IR Inten -- 74.7111 9.2980 47.9610 Atom AN X Y Z X Y Z X Y Z 1 15 0.42 -0.27 0.00 0.00 -0.25 0.00 -0.29 -0.27 0.00 2 17 -0.14 0.04 0.05 -0.01 0.23 -0.36 0.02 0.09 -0.09 3 9 0.51 0.45 0.00 0.04 -0.25 0.00 -0.31 0.48 0.00 4 17 -0.32 0.10 0.00 0.30 0.10 0.00 0.06 -0.03 0.00 5 9 -0.08 -0.35 0.00 -0.54 -0.35 0.00 0.60 -0.34 0.00 6 17 -0.14 0.04 -0.05 -0.01 0.23 0.36 0.02 0.09 0.09 10 11 12 A" A' A' Frequencies -- 606.3868 832.9799 894.0726 Red. masses -- 31.0440 22.9099 22.9934 Frc consts -- 6.7255 9.3657 10.8293 IR Inten -- 290.3276 249.8864 177.5356 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.88 0.56 -0.10 0.00 0.07 0.57 0.00 2 17 -0.02 0.11 -0.28 0.00 0.02 -0.03 0.00 -0.03 0.02 3 9 0.00 0.00 -0.16 -0.82 -0.01 0.00 -0.14 -0.01 0.00 4 17 0.00 0.00 -0.05 -0.05 0.01 0.00 0.01 0.00 0.00 5 9 0.00 0.00 -0.17 -0.01 0.10 0.00 -0.01 -0.81 0.00 6 17 0.02 -0.11 -0.28 0.00 0.02 0.03 0.00 -0.03 -0.02 ------------------- - 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 9 and mass 18.99840 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: 173.87713 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1113.337914 1184.312700 1520.256781 X 0.000000 0.981664 0.190620 Y 0.000000 -0.190620 0.981664 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07780 0.07313 0.05697 Rotational constants (GHZ): 1.62102 1.52387 1.18713 Zero-point vibrational energy 30584.6 (Joules/Mol) 7.30988 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.84 182.13 379.40 395.41 475.74 (Kelvin) 546.88 551.66 604.74 713.85 872.45 1198.47 1286.37 Zero-point correction= 0.011649 (Hartree/Particle) Thermal correction to Energy= 0.018650 Thermal correction to Enthalpy= 0.019594 Thermal correction to Gibbs Free Energy= -0.021111 Sum of electronic and zero-point Energies= -1921.674495 Sum of electronic and thermal Energies= -1921.667494 Sum of electronic and thermal Enthalpies= -1921.666550 Sum of electronic and thermal Free Energies= -1921.707255 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.703 22.735 85.671 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.367 Rotational 0.889 2.981 29.085 Vibrational 9.926 16.773 15.219 Vibration 1 0.605 1.946 3.375 Vibration 2 0.611 1.927 2.997 Vibration 3 0.670 1.739 1.637 Vibration 4 0.677 1.720 1.566 Vibration 5 0.713 1.614 1.257 Vibration 6 0.750 1.513 1.039 Vibration 7 0.753 1.506 1.026 Vibration 8 0.783 1.426 0.891 Vibration 9 0.852 1.259 0.668 Vibration 10 0.965 1.018 0.439 Q Log10(Q) Ln(Q) Total Bot 0.513218D+10 9.710302 22.358796 Total V=0 0.117079D+16 15.068478 34.696452 Vib (Bot) 0.112365D-03 -3.949369 -9.093757 Vib (Bot) 1 0.196898D+01 0.294241 0.677515 Vib (Bot) 2 0.161181D+01 0.207314 0.477358 Vib (Bot) 3 0.735234D+00 -0.133575 -0.307567 Vib (Bot) 4 0.701468D+00 -0.153992 -0.354580 Vib (Bot) 5 0.564847D+00 -0.248069 -0.571201 Vib (Bot) 6 0.475646D+00 -0.322716 -0.743081 Vib (Bot) 7 0.470429D+00 -0.327506 -0.754110 Vib (Bot) 8 0.417652D+00 -0.379186 -0.873107 Vib (Bot) 9 0.332389D+00 -0.478353 -1.101449 Vib (Bot) 10 0.244626D+00 -0.611497 -1.408024 Vib (V=0) 0.256335D+02 1.408807 3.243899 Vib (V=0) 1 0.253147D+01 0.403373 0.928801 Vib (V=0) 2 0.218758D+01 0.339964 0.782797 Vib (V=0) 3 0.138914D+01 0.142746 0.328684 Vib (V=0) 4 0.136143D+01 0.133995 0.308534 Vib (V=0) 5 0.125436D+01 0.098421 0.226622 Vib (V=0) 6 0.119010D+01 0.075584 0.174038 Vib (V=0) 7 0.118652D+01 0.074273 0.171021 Vib (V=0) 8 0.115149D+01 0.061258 0.141053 Vib (V=0) 9 0.110040D+01 0.041551 0.095676 Vib (V=0) 10 0.105663D+01 0.023925 0.055089 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.901195D+08 7.954819 18.316647 Rotational 0.506817D+06 5.704852 13.135906 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000093032 0.000032050 -0.000019084 2 17 -0.000015263 0.000005553 0.000050940 3 9 0.000113230 -0.000067769 0.000039548 4 17 0.000110853 0.000012478 -0.000006013 5 9 -0.000101316 0.000058694 -0.000034283 6 17 -0.000014473 -0.000041006 -0.000031108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113230 RMS 0.000058740 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113426 RMS 0.000048064 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 --- 0.00064 0.04908 0.05433 0.08371 0.12297 Eigenvalues --- 0.14157 0.15478 0.17197 0.19748 0.27435 Eigenvalues --- 0.32159 0.37479 Angle between quadratic step and forces= 33.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039816 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 9.11D-07 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87806 0.00005 0.00000 0.00039 0.00039 3.87845 R2 3.04554 0.00011 0.00000 0.00026 0.00026 3.04580 R3 4.04850 -0.00011 0.00000 -0.00083 -0.00083 4.04767 R4 3.00078 0.00007 0.00000 0.00011 0.00011 3.00089 R5 3.87806 0.00005 0.00000 0.00039 0.00039 3.87845 A1 1.56092 -0.00001 0.00000 -0.00016 -0.00016 1.56077 A2 1.60925 0.00000 0.00000 -0.00006 -0.00005 1.60920 A3 2.08636 -0.00001 0.00000 -0.00022 -0.00022 2.08615 A4 2.10929 0.00001 0.00000 0.00045 0.00045 2.10973 A5 1.54542 0.00008 0.00000 0.00048 0.00048 1.54589 A6 1.56092 -0.00003 0.00000 -0.00016 -0.00016 1.56077 A7 1.53821 -0.00004 0.00000 -0.00007 -0.00007 1.53814 A8 1.60925 0.00001 0.00000 -0.00005 -0.00005 1.60920 A9 2.08636 0.00000 0.00000 -0.00022 -0.00022 2.08615 A10 3.17017 -0.00002 0.00000 -0.00021 -0.00021 3.16996 A11 3.09115 0.00003 0.00000 0.00035 0.00035 3.09149 D1 2.08564 0.00000 0.00000 -0.00023 -0.00022 2.08542 D2 1.54505 0.00003 0.00000 0.00010 0.00010 1.54515 D3 -1.55339 0.00003 0.00000 0.00028 0.00028 -1.55311 D4 -1.59654 0.00003 0.00000 0.00010 0.00010 -1.59644 D5 1.63865 0.00001 0.00000 -0.00006 -0.00006 1.63858 D6 -3.08941 -0.00004 0.00000 -0.00018 -0.00018 -3.08960 D7 -1.53602 -0.00007 0.00000 -0.00047 -0.00047 -1.53649 D8 1.55512 -0.00004 0.00000 -0.00012 -0.00012 1.55500 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000953 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-1.472556D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0522 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.6116 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.1424 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.5879 -DE/DX = 0.0001 ! ! R5 R(1,6) 2.0522 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 89.4342 -DE/DX = 0.0 ! ! A2 A(2,1,4) 92.2032 -DE/DX = 0.0 ! ! A3 A(2,1,5) 119.5399 -DE/DX = 0.0 ! ! A4 A(2,1,6) 120.8533 -DE/DX = 0.0 ! ! A5 A(3,1,5) 88.5458 -DE/DX = 0.0001 ! ! A6 A(3,1,6) 89.4342 -DE/DX = 0.0 ! ! A7 A(4,1,5) 88.1331 -DE/DX = 0.0 ! ! A8 A(4,1,6) 92.2032 -DE/DX = 0.0 ! ! A9 A(5,1,6) 119.5399 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 181.6375 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 177.1096 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 119.4986 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 88.525 -DE/DX = 0.0 ! ! D3 D(2,1,6,3) -89.0029 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) -91.475 -DE/DX = 0.0 ! ! D5 D(2,1,6,4) 93.8875 -DE/DX = 0.0 ! ! D6 D(2,1,6,5) -177.0104 -DE/DX = 0.0 ! ! D7 D(3,1,6,5) -88.0076 -DE/DX = -0.0001 ! ! D8 D(4,1,6,5) 89.1021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\Cl3F2P1\ZDANOVSKAIA\29-Aug-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\PCl3F2 (ax,eq)\\0,1\P,-0.0004857359,-0.0000308176,0.0000128079\ Cl,0.0002086371,0.0001139177,2.0521927338\F,1.6110730062,0.000245841,0 .0153820355\Cl,-2.138597916,0.1075476126,-0.0816337092\F,0.0470456598, 1.3806182325,-0.7830035455\Cl,0.0301183698,-1.7615956608,-1.0523158683 \\Version=EM64L-G09RevD.01\State=1-A'\HF=-1921.6861441\RMSD=6.518e-09\ RMSF=5.874e-05\ZeroPoint=0.011649\Thermal=0.0186499\Dipole=0.1531623,- 0.1805411,0.1039269\DipoleDeriv=2.9146017,-0.035895,0.0220124,-0.02554 91,2.2889113,0.2580285,0.0161415,0.2579288,2.5978355,-0.2559224,0.0078 284,-0.0775872,0.0088281,-0.1628907,-0.0421012,-0.1950909,-0.032624,-0 .8914143,-0.9181228,-0.1486654,0.0808362,-0.0678465,-0.4269264,-0.0716 662,0.034974,-0.0724449,-0.5106186,-0.9211862,0.1621975,-0.0974503,0.0 958106,-0.2874134,-0.0401654,-0.0597779,-0.0395258,-0.3379663,-0.55947 44,-0.0644507,0.0344977,-0.191471,-0.7468432,0.2267579,0.1065777,0.227 9816,-0.4723422,-0.2598958,0.0789851,0.0376911,0.1802279,-0.6648376,-0 .3308535,0.0971755,-0.3413158,-0.3854941\Polar=51.4081167,-3.5828765,4 5.350199,1.9490401,8.3583733,55.4159345\PG=CS [SG(Cl1F2P1),X(Cl2)]\NIm ag=0\\0.42662177,0.00468561,0.45133460,-0.00177505,-0.06603992,0.37233 705,-0.02499001,-0.00025737,-0.00459653,0.05075161,-0.00043414,-0.0312 2441,-0.00373448,-0.00095295,0.01135282,-0.00148296,0.00137625,-0.1292 2537,-0.00464671,-0.00017399,0.17496366,-0.26053891,0.00180855,-0.0030 8653,-0.01634483,-0.00014093,0.01868661,0.32220827,-0.01042283,-0.0461 8347,-0.00039075,0.00064412,0.00956474,-0.00069736,-0.00478735,0.06757 450,0.00385439,-0.00027290,-0.04650309,0.03110770,0.00062410,-0.024631 41,0.00520397,-0.00205408,0.06525181,-0.06803892,0.00566717,-0.0035849 8,-0.01552468,0.00126877,-0.01298315,-0.00414225,-0.00060627,0.0002776 9,0.13117474,0.00619121,-0.02687543,-0.00156248,0.00065380,0.00656913, -0.00003513,0.00038793,0.00226525,0.00027596,-0.00286552,0.03429587,-0 .00388236,-0.00156753,-0.02888185,-0.02324360,0.00153281,-0.01470502,- 0.00028649,0.00026638,0.00259104,0.00255129,0.00045298,0.03491029,-0.0 4794677,-0.01703142,0.00964432,0.00383275,0.00058946,0.00035478,-0.025 56722,0.04133577,-0.02383129,-0.02743407,-0.02472363,0.01367794,0.0932 5750,-0.00230943,-0.24468931,0.11282829,0.00009762,0.00249452,0.002064 46,0.01861592,-0.01726588,0.01753049,-0.01535069,-0.00675158,0.0088447 6,-0.00028557,0.27176579,0.00129006,0.11268646,-0.10975609,0.00100269, 0.00720316,-0.00288108,-0.01093850,0.01774938,0.00313294,0.00835909,0. 00875446,0.00420806,0.00088104,-0.14364974,0.10015424,-0.02510716,0.00 512746,0.00339877,0.00227516,-0.00033020,0.00007142,-0.01561506,-0.026 16344,-0.01661246,-0.01603482,0.02035621,0.01118322,0.00385781,-0.0007 6786,-0.00059438,0.05062407,0.00228957,-0.10236197,-0.04110067,-0.0001 8522,0.00124320,-0.00253423,-0.01588411,-0.01595514,-0.01610356,0.0118 8654,-0.00950323,-0.00952942,0.00011539,-0.00555354,-0.00274372,0.0017 7783,0.13213069,0.00199592,-0.04618235,-0.05797065,0.00037644,-0.00545 160,-0.00352079,-0.00957907,-0.01487358,0.00015871,0.00538006,-0.00788 580,0.00187747,-0.00072679,0.00238173,0.00514192,0.00255343,0.07201160 ,0.05431333\\0.00009303,-0.00003205,0.00001908,0.00001526,-0.00000555, -0.00005094,-0.00011323,0.00006777,-0.00003955,-0.00011085,-0.00001248 ,0.00000601,0.00010132,-0.00005869,0.00003428,0.00001447,0.00004101,0. 00003111\\\@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 1 minutes 21.7 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:53:00 2019.