Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402306/Gau-25809.inp" -scrdir="/scratch/webmo-13362/402306/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25810. 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; ------------- PCl4F (axial) ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P Cl 1 B1 F 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 Cl 1 B5 2 A4 3 D3 0 Variables: B1 2.06095 B2 1.61983 B3 2.16695 B4 2.06095 B5 2.06095 A1 88.90852 A2 91.09148 A3 119.964 A4 119.964 D1 -180. D2 -88.11029 D3 88.11029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.061 estimate D2E/DX2 ! ! R2 R(1,3) 1.6198 estimate D2E/DX2 ! ! R3 R(1,4) 2.167 estimate D2E/DX2 ! ! R4 R(1,5) 2.061 estimate D2E/DX2 ! ! R5 R(1,6) 2.061 estimate D2E/DX2 ! ! A1 A(2,1,3) 88.9085 estimate D2E/DX2 ! ! A2 A(2,1,4) 91.0915 estimate D2E/DX2 ! ! A3 A(2,1,5) 119.964 estimate D2E/DX2 ! ! A4 A(2,1,6) 119.964 estimate D2E/DX2 ! ! A5 A(3,1,5) 88.9085 estimate D2E/DX2 ! ! A6 A(3,1,6) 88.9085 estimate D2E/DX2 ! ! A7 A(4,1,5) 91.0915 estimate D2E/DX2 ! ! A8 A(4,1,6) 91.0915 estimate D2E/DX2 ! ! A9 A(5,1,6) 119.964 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) 88.1103 estimate D2E/DX2 ! ! D2 D(2,1,6,3) -88.1103 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -91.8897 estimate D2E/DX2 ! ! D4 D(2,1,6,4) 91.8897 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -176.2206 estimate D2E/DX2 ! ! D6 D(3,1,6,5) -88.1103 estimate D2E/DX2 ! ! D7 D(4,1,6,5) 91.8897 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 2.060951 3 9 0 1.619532 0.000000 0.030856 4 17 0 -2.166560 0.000000 -0.041278 5 17 0 0.058877 1.784512 -1.029354 6 17 0 0.058877 -1.784512 -1.029354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.060951 0.000000 3 F 1.619826 2.596954 0.000000 4 Cl 2.166954 3.018832 3.786780 0.000000 5 Cl 2.060951 3.569024 2.596954 3.018832 0.000000 6 Cl 2.060951 3.569024 2.596954 3.018832 3.569024 6 6 Cl 0.000000 Stoichiometry Cl4FP Framework group C3V[C3(FPCl),3SGV(Cl)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.220191 2 17 0 0.000000 2.060577 -0.259450 3 9 0 0.000000 0.000000 -1.840017 4 17 0 0.000000 0.000000 1.946762 5 17 0 -1.784512 -1.030288 -0.259450 6 17 0 1.784512 -1.030288 -0.259450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1804488 1.1804488 1.1345848 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 110 basis functions, 288 primitive gaussians, 110 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 698.2370922619 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= 5.32D-03 NBF= 72 38 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 72 38 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) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=28130308. 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) = -2282.02425015 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0032 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59049-101.59048-101.59048-101.55498 -77.34159 Alpha occ. eigenvalues -- -24.72964 -9.51000 -9.51000 -9.50999 -9.47411 Alpha occ. eigenvalues -- -7.27360 -7.27360 -7.27357 -7.26466 -7.26464 Alpha occ. eigenvalues -- -7.26464 -7.26289 -7.26289 -7.26289 -7.23752 Alpha occ. eigenvalues -- -7.22807 -7.22807 -6.78524 -4.94885 -4.94885 Alpha occ. eigenvalues -- -4.94760 -1.23800 -0.93372 -0.87864 -0.87864 Alpha occ. eigenvalues -- -0.83016 -0.66436 -0.53817 -0.52770 -0.52770 Alpha occ. eigenvalues -- -0.44815 -0.44815 -0.40443 -0.38918 -0.38918 Alpha occ. eigenvalues -- -0.36814 -0.36814 -0.36030 -0.35041 -0.32008 Alpha occ. eigenvalues -- -0.32008 Alpha virt. eigenvalues -- -0.13907 -0.04880 -0.04880 0.05573 0.21992 Alpha virt. eigenvalues -- 0.21992 0.24394 0.30124 0.33772 0.33772 Alpha virt. eigenvalues -- 0.35930 0.39351 0.39351 0.41366 0.42832 Alpha virt. eigenvalues -- 0.42832 0.44556 0.48942 0.48942 0.49436 Alpha virt. eigenvalues -- 0.50234 0.50234 0.55017 0.55082 0.55082 Alpha virt. eigenvalues -- 0.62042 0.65266 0.65266 0.77045 0.79795 Alpha virt. eigenvalues -- 0.82110 0.82110 0.82183 0.82417 0.82417 Alpha virt. eigenvalues -- 0.84897 0.84897 0.86557 0.89443 0.89443 Alpha virt. eigenvalues -- 0.91879 0.91879 0.95396 1.00040 1.00040 Alpha virt. eigenvalues -- 1.13657 1.20776 1.20776 1.23385 1.30388 Alpha virt. eigenvalues -- 1.31578 1.31578 1.83394 1.83394 1.84095 Alpha virt. eigenvalues -- 1.93860 1.93860 2.65046 3.31501 4.18536 Alpha virt. eigenvalues -- 4.21257 4.21257 4.24465 4.56454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.240113 0.219489 0.228492 0.203562 0.219489 0.219489 2 Cl 0.219489 17.024712 -0.043979 -0.083960 -0.033279 -0.033279 3 F 0.228492 -0.043979 9.231389 0.001654 -0.043979 -0.043979 4 Cl 0.203562 -0.083960 0.001654 17.237321 -0.083960 -0.083960 5 Cl 0.219489 -0.033279 -0.043979 -0.083960 17.024712 -0.033279 6 Cl 0.219489 -0.033279 -0.043979 -0.083960 -0.033279 17.024712 Mulliken charges: 1 1 P 0.669365 2 Cl -0.049704 3 F -0.329597 4 Cl -0.190656 5 Cl -0.049704 6 Cl -0.049704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.669365 2 Cl -0.049704 3 F -0.329597 4 Cl -0.190656 5 Cl -0.049704 6 Cl -0.049704 Electronic spatial extent (au): = 1279.0867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4068 Tot= 0.4068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0454 YY= -66.0454 ZZ= -72.4136 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1227 YY= 2.1227 ZZ= -4.2454 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.2118 ZZZ= -7.7080 XYY= 0.0000 XXY= -4.2118 XXZ= -4.6387 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.6387 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.4172 YYYY= -515.4172 ZZZZ= -474.2048 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.0938 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -171.8057 XXZZ= -173.5443 YYZZ= -173.5443 XXYZ= 1.0938 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.982370922619D+02 E-N=-6.818553088839D+03 KE= 2.274757563505D+03 Symmetry A' KE= 1.686876034218D+03 Symmetry A" KE= 5.878815292869D+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 0.000221145 0.000000000 0.000004213 2 17 -0.000020828 0.000000000 0.000000349 3 9 0.000036961 0.000000000 0.000000704 4 17 -0.000195663 0.000000000 -0.000003728 5 17 -0.000020807 0.000000645 -0.000000769 6 17 -0.000020807 -0.000000645 -0.000000769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221145 RMS 0.000070667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195699 RMS 0.000042437 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.04593 0.06722 0.09276 0.10399 0.18678 Eigenvalues --- 0.20822 0.25000 0.25000 0.28451 0.28451 Eigenvalues --- 0.28451 0.47567 RFO step: Lambda=-2.21864191D-07 EMin= 4.59345005D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018112 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.46D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89463 0.00000 0.00000 0.00000 0.00000 3.89463 R2 3.06103 0.00004 0.00000 0.00008 0.00008 3.06111 R3 4.09495 0.00020 0.00000 0.00094 0.00094 4.09589 R4 3.89463 0.00000 0.00000 0.00000 0.00000 3.89463 R5 3.89463 0.00000 0.00000 0.00000 0.00000 3.89463 A1 1.55175 0.00000 0.00000 0.00014 0.00014 1.55189 A2 1.58985 0.00000 0.00000 -0.00014 -0.00014 1.58970 A3 2.09377 0.00000 0.00000 0.00001 0.00001 2.09378 A4 2.09377 0.00000 0.00000 0.00001 0.00001 2.09378 A5 1.55175 0.00001 0.00000 0.00014 0.00014 1.55189 A6 1.55175 0.00001 0.00000 0.00015 0.00014 1.55189 A7 1.58985 -0.00001 0.00000 -0.00014 -0.00014 1.58970 A8 1.58985 -0.00001 0.00000 -0.00015 -0.00014 1.58970 A9 2.09377 0.00000 0.00000 0.00001 0.00001 2.09378 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.53781 0.00001 0.00000 0.00025 0.00025 1.53806 D2 -1.53781 -0.00001 0.00000 -0.00025 -0.00025 -1.53806 D3 -1.60378 0.00001 0.00000 0.00025 0.00025 -1.60353 D4 1.60378 -0.00001 0.00000 -0.00025 -0.00025 1.60353 D5 -3.07563 -0.00002 0.00000 -0.00050 -0.00049 -3.07612 D6 -1.53781 -0.00001 0.00000 -0.00025 -0.00025 -1.53806 D7 1.60378 -0.00001 0.00000 -0.00025 -0.00025 1.60353 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000516 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-1.109234D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.061 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6198 -DE/DX = 0.0 ! ! R3 R(1,4) 2.167 -DE/DX = 0.0002 ! ! R4 R(1,5) 2.061 -DE/DX = 0.0 ! ! R5 R(1,6) 2.061 -DE/DX = 0.0 ! ! A1 A(2,1,3) 88.9085 -DE/DX = 0.0 ! ! A2 A(2,1,4) 91.0915 -DE/DX = 0.0 ! ! A3 A(2,1,5) 119.964 -DE/DX = 0.0 ! ! A4 A(2,1,6) 119.964 -DE/DX = 0.0 ! ! A5 A(3,1,5) 88.9085 -DE/DX = 0.0 ! ! A6 A(3,1,6) 88.9085 -DE/DX = 0.0 ! ! A7 A(4,1,5) 91.0915 -DE/DX = 0.0 ! ! A8 A(4,1,6) 91.0915 -DE/DX = 0.0 ! ! A9 A(5,1,6) 119.964 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 88.1103 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -88.1103 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -91.8897 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 91.8897 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -176.2206 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -88.1103 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 91.8897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.060951 3 9 0 1.619532 0.000000 0.030856 4 17 0 -2.166560 0.000000 -0.041278 5 17 0 0.058877 1.784512 -1.029354 6 17 0 0.058877 -1.784512 -1.029354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.060951 0.000000 3 F 1.619826 2.596954 0.000000 4 Cl 2.166954 3.018832 3.786780 0.000000 5 Cl 2.060951 3.569024 2.596954 3.018832 0.000000 6 Cl 2.060951 3.569024 2.596954 3.018832 3.569024 6 6 Cl 0.000000 Stoichiometry Cl4FP Framework group C3V[C3(FPCl),3SGV(Cl)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.220191 2 17 0 0.000000 2.060577 -0.259450 3 9 0 0.000000 0.000000 -1.840017 4 17 0 0.000000 0.000000 1.946762 5 17 0 -1.784512 -1.030288 -0.259450 6 17 0 1.784512 -1.030288 -0.259450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1804488 1.1804488 1.1345848 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: P Cl,1,B1 F,1,B2,2,A1 Cl,1,B3,2,A2,3,D1,0 Cl,1,B4,2,A3,3,D2,0 Cl,1,B5,2,A4,3,D3,0 Variables: B1=2.06095071 B2=1.61982613 B3=2.16695355 B4=2.06095071 B5=2.06095071 A1=88.90851508 A2=91.09148492 A3=119.96399671 A4=119.96399671 D1=180. D2=-88.1102925 D3=88.1102925 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\Cl4F1P1\ZDANOVSKAIA\29-Aug-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\PCl4F (axial)\\0, 1\P,0.,0.,0.\Cl,0.,-0.0000000001,2.0609507089\F,1.6195322172,0.,0.0308 558305\Cl,-2.1665603682,0.,-0.0412779807\Cl,0.058877437,1.7845118189,- 1.0293536032\Cl,0.058877437,-1.7845118188,-1.0293536034\\Version=EM64L -G09RevD.01\State=1-A1\HF=-2282.0242501\RMSD=2.736e-09\RMSF=7.067e-05\ Dipole=0.1600077,0.,0.0030485\Quadrupole=-3.1546627,1.5781904,1.576472 4,0.,-0.0901718,0.\PG=C03V [C3(F1P1Cl1),3SGV(Cl1)]\\@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 0 minutes 28.2 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:48:55 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-13362/402306/Gau-25810.chk" ------------- PCl4F (axial) ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.,0.,0. Cl,0,0.,-0.0000000001,2.060950709 F,0,1.6195322172,0.,0.0308558306 Cl,0,-2.1665603682,0.,-0.0412779806 Cl,0,0.058877437,1.7845118189,-1.0293536031 Cl,0,0.058877437,-1.7845118188,-1.0293536033 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.061 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6198 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.167 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.061 calculate D2E/DX2 analytically ! ! R5 R(1,6) 2.061 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 88.9085 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 91.0915 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 119.964 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 119.964 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 88.9085 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 88.9085 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 91.0915 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 91.0915 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 119.964 calculate D2E/DX2 analytically ! ! A10 L(3,1,4,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A11 L(3,1,4,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,3) 88.1103 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -88.1103 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -91.8897 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,4) 91.8897 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -176.2206 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -88.1103 calculate D2E/DX2 analytically ! ! D7 D(4,1,6,5) 91.8897 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.060951 3 9 0 1.619532 0.000000 0.030856 4 17 0 -2.166560 0.000000 -0.041278 5 17 0 0.058877 1.784512 -1.029354 6 17 0 0.058877 -1.784512 -1.029354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.060951 0.000000 3 F 1.619826 2.596954 0.000000 4 Cl 2.166954 3.018832 3.786780 0.000000 5 Cl 2.060951 3.569024 2.596954 3.018832 0.000000 6 Cl 2.060951 3.569024 2.596954 3.018832 3.569024 6 6 Cl 0.000000 Stoichiometry Cl4FP Framework group C3V[C3(FPCl),3SGV(Cl)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.220191 2 17 0 0.000000 2.060577 -0.259450 3 9 0 0.000000 0.000000 -1.840017 4 17 0 0.000000 0.000000 1.946762 5 17 0 -1.784512 -1.030288 -0.259450 6 17 0 1.784512 -1.030288 -0.259450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1804488 1.1804488 1.1345848 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 110 basis functions, 288 primitive gaussians, 110 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 698.2370922619 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= 5.32D-03 NBF= 72 38 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 72 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/402306/Gau-25810.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=28130308. 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) = -2282.02425015 A.U. after 1 cycles NFock= 1 Conv=0.12D-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=28075653. 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= 6.01D+01 3.36D+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= 8.27D+00 7.95D-01. 15 vectors produced by pass 2 Test12= 1.96D-14 6.67D-09 XBig12= 5.20D-01 2.74D-01. 15 vectors produced by pass 3 Test12= 1.96D-14 6.67D-09 XBig12= 1.58D-02 3.11D-02. 15 vectors produced by pass 4 Test12= 1.96D-14 6.67D-09 XBig12= 9.80D-05 3.24D-03. 15 vectors produced by pass 5 Test12= 1.96D-14 6.67D-09 XBig12= 5.99D-06 6.05D-04. 15 vectors produced by pass 6 Test12= 1.96D-14 6.67D-09 XBig12= 2.82D-08 4.17D-05. 4 vectors produced by pass 7 Test12= 1.96D-14 6.67D-09 XBig12= 7.63D-11 2.59D-06. 1 vectors produced by pass 8 Test12= 1.96D-14 6.67D-09 XBig12= 1.07D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 110 with 15 vectors. Isotropic polarizability for W= 0.000000 63.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59049-101.59048-101.59048-101.55498 -77.34159 Alpha occ. eigenvalues -- -24.72964 -9.51000 -9.51000 -9.50999 -9.47411 Alpha occ. eigenvalues -- -7.27360 -7.27360 -7.27357 -7.26466 -7.26464 Alpha occ. eigenvalues -- -7.26464 -7.26289 -7.26289 -7.26289 -7.23752 Alpha occ. eigenvalues -- -7.22807 -7.22807 -6.78524 -4.94885 -4.94885 Alpha occ. eigenvalues -- -4.94760 -1.23800 -0.93372 -0.87864 -0.87864 Alpha occ. eigenvalues -- -0.83016 -0.66436 -0.53817 -0.52770 -0.52770 Alpha occ. eigenvalues -- -0.44815 -0.44815 -0.40443 -0.38918 -0.38918 Alpha occ. eigenvalues -- -0.36814 -0.36814 -0.36030 -0.35041 -0.32008 Alpha occ. eigenvalues -- -0.32008 Alpha virt. eigenvalues -- -0.13907 -0.04880 -0.04880 0.05573 0.21992 Alpha virt. eigenvalues -- 0.21992 0.24394 0.30124 0.33772 0.33772 Alpha virt. eigenvalues -- 0.35930 0.39351 0.39351 0.41366 0.42832 Alpha virt. eigenvalues -- 0.42832 0.44556 0.48942 0.48942 0.49436 Alpha virt. eigenvalues -- 0.50234 0.50234 0.55017 0.55082 0.55082 Alpha virt. eigenvalues -- 0.62042 0.65266 0.65266 0.77045 0.79795 Alpha virt. eigenvalues -- 0.82110 0.82110 0.82183 0.82417 0.82417 Alpha virt. eigenvalues -- 0.84897 0.84897 0.86557 0.89443 0.89443 Alpha virt. eigenvalues -- 0.91879 0.91879 0.95396 1.00040 1.00040 Alpha virt. eigenvalues -- 1.13657 1.20776 1.20776 1.23385 1.30388 Alpha virt. eigenvalues -- 1.31578 1.31578 1.83394 1.83394 1.84095 Alpha virt. eigenvalues -- 1.93860 1.93860 2.65046 3.31501 4.18536 Alpha virt. eigenvalues -- 4.21257 4.21257 4.24465 4.56454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.240113 0.219489 0.228492 0.203562 0.219489 0.219489 2 Cl 0.219489 17.024712 -0.043979 -0.083960 -0.033279 -0.033279 3 F 0.228492 -0.043979 9.231388 0.001654 -0.043979 -0.043979 4 Cl 0.203562 -0.083960 0.001654 17.237321 -0.083960 -0.083960 5 Cl 0.219489 -0.033279 -0.043979 -0.083960 17.024712 -0.033279 6 Cl 0.219489 -0.033279 -0.043979 -0.083960 -0.033279 17.024712 Mulliken charges: 1 1 P 0.669365 2 Cl -0.049704 3 F -0.329597 4 Cl -0.190656 5 Cl -0.049704 6 Cl -0.049704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.669365 2 Cl -0.049704 3 F -0.329597 4 Cl -0.190656 5 Cl -0.049704 6 Cl -0.049704 APT charges: 1 1 P 2.496138 2 Cl -0.438935 3 F -0.639479 4 Cl -0.539732 5 Cl -0.438966 6 Cl -0.438966 Sum of APT charges = 0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.496138 2 Cl -0.438935 3 F -0.639479 4 Cl -0.539732 5 Cl -0.438966 6 Cl -0.438966 Electronic spatial extent (au): = 1279.0867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4068 Tot= 0.4068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0454 YY= -66.0454 ZZ= -72.4136 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1227 YY= 2.1227 ZZ= -4.2454 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.2118 ZZZ= -7.7080 XYY= 0.0000 XXY= -4.2118 XXZ= -4.6387 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.6387 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.4172 YYYY= -515.4172 ZZZZ= -474.2047 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.0938 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -171.8057 XXZZ= -173.5443 YYZZ= -173.5443 XXYZ= 1.0938 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.982370922619D+02 E-N=-6.818553091560D+03 KE= 2.274757564127D+03 Symmetry A' KE= 1.686876034606D+03 Symmetry A" KE= 5.878815295207D+02 Exact polarizability: 65.735 0.000 65.740 0.000 0.002 58.040 Approx polarizability: 101.891 0.000 101.891 0.000 0.000 90.400 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 --- -14.0260 -14.0221 -5.4760 -0.0145 0.0036 0.0849 Low frequencies --- 98.3585 98.3622 253.2468 Diagonal vibrational polarizability: 22.3075982 22.3034099 25.0174252 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E E E Frequencies -- 98.3579 98.3616 253.2468 Red. masses -- 31.7508 31.7508 34.1274 Frc consts -- 0.1810 0.1810 1.2896 IR Inten -- 0.5489 0.5489 1.0439 Atom AN X Y Z X Y Z X Y Z 1 15 -0.11 0.00 0.00 0.00 0.11 0.00 -0.23 0.00 0.00 2 17 0.63 0.00 0.00 0.00 0.18 0.12 0.14 0.00 0.00 3 9 -0.45 0.00 0.00 0.00 0.45 0.00 -0.20 0.00 0.00 4 17 -0.34 0.00 0.00 0.00 0.34 0.00 0.60 0.00 0.00 5 17 0.02 -0.35 0.10 0.35 -0.43 -0.06 -0.21 -0.20 -0.42 6 17 0.02 0.35 -0.10 -0.35 -0.43 -0.06 -0.21 0.20 0.42 4 5 6 E A1 A1 Frequencies -- 253.2479 293.0437 328.5781 Red. masses -- 34.1273 34.3099 29.5535 Frc consts -- 1.2896 1.7359 1.8799 IR Inten -- 1.0428 0.1561 46.0752 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.23 0.00 0.00 0.00 0.23 0.00 0.00 0.43 2 17 0.00 -0.33 0.48 0.00 -0.10 -0.34 0.00 0.36 -0.14 3 9 0.00 -0.20 0.00 0.00 0.00 0.17 0.00 0.00 0.54 4 17 0.00 0.60 0.00 0.00 0.00 0.73 0.00 0.00 -0.24 5 17 -0.20 0.02 -0.24 0.09 0.05 -0.34 -0.32 -0.18 -0.14 6 17 0.20 0.02 -0.24 -0.09 0.05 -0.34 0.32 -0.18 -0.14 7 8 9 E E A1 Frequencies -- 366.5990 366.6016 397.6672 Red. masses -- 23.1952 23.1953 31.2285 Frc consts -- 1.8367 1.8367 2.9096 IR Inten -- 6.5994 6.5981 27.5657 Atom AN X Y Z X Y Z X Y Z 1 15 -0.15 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 0.43 2 17 0.08 0.00 0.00 0.00 -0.34 -0.21 0.00 -0.38 -0.06 3 9 0.86 0.00 0.00 0.00 0.86 0.00 0.00 0.00 0.43 4 17 0.05 0.00 0.00 0.00 0.05 0.00 0.00 0.00 -0.42 5 17 -0.23 -0.18 0.18 -0.18 -0.02 0.10 0.33 0.19 -0.06 6 17 -0.23 0.18 -0.18 0.18 -0.02 0.10 -0.33 0.19 -0.06 10 11 12 E E A1 Frequencies -- 573.6453 573.6653 809.7029 Red. masses -- 31.6525 31.6523 22.6744 Frc consts -- 6.1368 6.1372 8.7587 IR Inten -- 232.5922 232.5656 214.2118 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 0.55 2 17 -0.06 0.00 0.00 0.00 -0.38 0.02 0.00 0.02 0.00 3 9 -0.13 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 -0.83 4 17 -0.04 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 -0.04 5 17 -0.30 -0.14 -0.02 -0.14 -0.14 -0.01 -0.02 -0.01 0.00 6 17 -0.30 0.14 0.02 0.14 -0.14 -0.01 0.02 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 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 17 and mass 34.96885 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 -- 1528.860271 1528.860271 1590.662236 X -0.447214 0.894427 0.000000 Y 0.894427 0.447214 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05665 0.05665 0.05445 Rotational constants (GHZ): 1.18045 1.18045 1.13458 Zero-point vibrational energy 26393.9 (Joules/Mol) 6.30830 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.51 141.52 364.37 364.37 421.62 (Kelvin) 472.75 527.45 527.46 572.15 825.35 825.38 1164.98 Zero-point correction= 0.010053 (Hartree/Particle) Thermal correction to Energy= 0.017563 Thermal correction to Enthalpy= 0.018508 Thermal correction to Gibbs Free Energy= -0.022643 Sum of electronic and zero-point Energies= -2282.014197 Sum of electronic and thermal Energies= -2282.006687 Sum of electronic and thermal Enthalpies= -2282.005743 Sum of electronic and thermal Free Energies= -2282.046894 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.021 24.050 86.610 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.629 Rotational 0.889 2.981 27.515 Vibrational 9.244 18.089 17.466 Vibration 1 0.604 1.950 3.487 Vibration 2 0.604 1.950 3.487 Vibration 3 0.664 1.757 1.708 Vibration 4 0.664 1.757 1.708 Vibration 5 0.688 1.687 1.456 Vibration 6 0.712 1.618 1.267 Vibration 7 0.740 1.541 1.094 Vibration 8 0.740 1.541 1.094 Vibration 9 0.764 1.475 0.971 Vibration 10 0.930 1.088 0.497 Vibration 11 0.930 1.088 0.497 Q Log10(Q) Ln(Q) Total Bot 0.260167D+11 10.415253 23.982005 Total V=0 0.109461D+16 15.039260 34.629176 Vib (Bot) 0.109979D-02 -2.958692 -6.812640 Vib (Bot) 1 0.208720D+01 0.319563 0.735822 Vib (Bot) 2 0.208712D+01 0.319547 0.735784 Vib (Bot) 3 0.769486D+00 -0.113799 -0.262032 Vib (Bot) 4 0.769482D+00 -0.113801 -0.262037 Vib (Bot) 5 0.651489D+00 -0.186093 -0.428495 Vib (Bot) 6 0.569148D+00 -0.244775 -0.563616 Vib (Bot) 7 0.497766D+00 -0.302975 -0.697626 Vib (Bot) 8 0.497761D+00 -0.302979 -0.697634 Vib (Bot) 9 0.448969D+00 -0.347784 -0.800802 Vib (Bot) 10 0.267327D+00 -0.572957 -1.319283 Vib (Bot) 11 0.267312D+00 -0.572981 -1.319338 Vib (V=0) 0.462717D+02 1.665315 3.834530 Vib (V=0) 1 0.264625D+01 0.422631 0.973144 Vib (V=0) 2 0.264617D+01 0.422618 0.973114 Vib (V=0) 3 0.141766D+01 0.151574 0.349011 Vib (V=0) 4 0.141766D+01 0.151573 0.349009 Vib (V=0) 5 0.132124D+01 0.120982 0.278572 Vib (V=0) 6 0.125758D+01 0.099536 0.229190 Vib (V=0) 7 0.120553D+01 0.081178 0.186918 Vib (V=0) 8 0.120553D+01 0.081176 0.186916 Vib (V=0) 9 0.117199D+01 0.068925 0.158705 Vib (V=0) 10 0.106698D+01 0.028155 0.064830 Vib (V=0) 11 0.106697D+01 0.028153 0.064824 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.102816D+09 8.012063 18.448456 Rotational 0.230082D+06 5.361882 12.346189 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000221179 0.000000000 0.000004214 2 17 -0.000020836 0.000000000 0.000000357 3 9 0.000036959 0.000000000 0.000000704 4 17 -0.000195674 0.000000000 -0.000003728 5 17 -0.000020814 0.000000653 -0.000000774 6 17 -0.000020814 -0.000000653 -0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221179 RMS 0.000070675 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000195709 RMS 0.000042439 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 --- 0.04380 0.04718 0.04994 0.11060 0.11982 Eigenvalues --- 0.12117 0.14793 0.17854 0.19869 0.22267 Eigenvalues --- 0.27435 0.31565 Angle between quadratic step and forces= 28.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039299 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 4.43D-07 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89463 0.00000 0.00000 -0.00020 -0.00019 3.89444 R2 3.06103 0.00004 0.00000 -0.00004 -0.00004 3.06099 R3 4.09495 0.00020 0.00000 0.00224 0.00224 4.09719 R4 3.89463 0.00000 0.00000 -0.00019 -0.00019 3.89444 R5 3.89463 0.00000 0.00000 -0.00019 -0.00019 3.89444 A1 1.55175 0.00000 0.00000 0.00028 0.00028 1.55203 A2 1.58985 0.00000 0.00000 -0.00028 -0.00028 1.58957 A3 2.09377 0.00000 0.00000 0.00002 0.00002 2.09379 A4 2.09377 0.00000 0.00000 0.00002 0.00002 2.09379 A5 1.55175 0.00001 0.00000 0.00028 0.00028 1.55203 A6 1.55175 0.00001 0.00000 0.00028 0.00028 1.55203 A7 1.58985 -0.00001 0.00000 -0.00028 -0.00028 1.58957 A8 1.58985 -0.00001 0.00000 -0.00028 -0.00028 1.58957 A9 2.09377 0.00000 0.00000 0.00002 0.00002 2.09379 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.53781 0.00001 0.00000 0.00049 0.00049 1.53830 D2 -1.53781 -0.00001 0.00000 -0.00049 -0.00049 -1.53830 D3 -1.60378 0.00001 0.00000 0.00049 0.00049 -1.60329 D4 1.60378 -0.00001 0.00000 -0.00049 -0.00049 1.60329 D5 -3.07563 -0.00002 0.00000 -0.00097 -0.00097 -3.07660 D6 -1.53781 -0.00001 0.00000 -0.00049 -0.00049 -1.53830 D7 1.60378 -0.00001 0.00000 -0.00049 -0.00049 1.60329 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001312 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-2.527789D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.061 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6198 -DE/DX = 0.0 ! ! R3 R(1,4) 2.167 -DE/DX = 0.0002 ! ! R4 R(1,5) 2.061 -DE/DX = 0.0 ! ! R5 R(1,6) 2.061 -DE/DX = 0.0 ! ! A1 A(2,1,3) 88.9085 -DE/DX = 0.0 ! ! A2 A(2,1,4) 91.0915 -DE/DX = 0.0 ! ! A3 A(2,1,5) 119.964 -DE/DX = 0.0 ! ! A4 A(2,1,6) 119.964 -DE/DX = 0.0 ! ! A5 A(3,1,5) 88.9085 -DE/DX = 0.0 ! ! A6 A(3,1,6) 88.9085 -DE/DX = 0.0 ! ! A7 A(4,1,5) 91.0915 -DE/DX = 0.0 ! ! A8 A(4,1,6) 91.0915 -DE/DX = 0.0 ! ! A9 A(5,1,6) 119.964 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 88.1103 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -88.1103 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -91.8897 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 91.8897 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -176.2206 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -88.1103 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 1 minutes 16.2 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:49:02 2019.