Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402318/Gau-28654.inp" -scrdir="/scratch/webmo-13362/402318/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 28655. 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; ---------- PClF4 (eq) ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 F 1 B5 2 A4 3 D3 0 Variables: B1 1.5754 B2 1.60327 B3 1.60327 B4 2.03541 B5 1.5754 A1 89.80308 A2 89.80308 A3 121.33775 A4 117.3245 D1 179.3532 D2 -90.3234 D3 89.6766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5754 estimate D2E/DX2 ! ! R2 R(1,3) 1.6033 estimate D2E/DX2 ! ! R3 R(1,4) 1.6033 estimate D2E/DX2 ! ! R4 R(1,5) 2.0354 estimate D2E/DX2 ! ! R5 R(1,6) 1.5754 estimate D2E/DX2 ! ! A1 A(2,1,3) 89.8031 estimate D2E/DX2 ! ! A2 A(2,1,4) 89.8031 estimate D2E/DX2 ! ! A3 A(2,1,5) 121.3378 estimate D2E/DX2 ! ! A4 A(2,1,6) 117.3245 estimate D2E/DX2 ! ! A5 A(3,1,5) 90.3786 estimate D2E/DX2 ! ! A6 A(3,1,6) 89.8031 estimate D2E/DX2 ! ! A7 A(4,1,5) 90.3786 estimate D2E/DX2 ! ! A8 A(4,1,6) 89.8031 estimate D2E/DX2 ! ! A9 A(5,1,6) 121.3378 estimate D2E/DX2 ! ! A10 L(3,1,4,2,-1) 179.6062 estimate D2E/DX2 ! ! A11 L(3,1,4,2,-2) 180.6468 estimate D2E/DX2 ! ! D1 D(2,1,5,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,6,3) -89.6766 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -90.0 estimate D2E/DX2 ! ! D4 D(2,1,6,4) 89.6766 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,6,5) -90.3234 estimate D2E/DX2 ! ! D7 D(4,1,6,5) 90.3234 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 33 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.575403 3 9 0 1.603256 0.000000 0.005510 4 9 0 -1.603153 -0.018098 0.005510 5 17 0 -0.009813 1.738450 -1.058581 6 9 0 0.007900 -1.399599 -0.723156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.575403 0.000000 3 F 1.603265 2.243879 0.000000 4 F 1.603265 2.243879 3.206460 0.000000 5 Cl 2.035411 3.155974 2.599324 2.599324 0.000000 6 F 1.575403 2.691155 2.243879 2.243879 3.155974 6 6 F 0.000000 Stoichiometry ClF4P Framework group C2V[C2(PCl),SGV(F2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.289164 2 9 0 0.000000 1.345578 -1.108503 3 9 0 -1.603230 0.000000 -0.299759 4 9 0 1.603230 0.000000 -0.299759 5 17 0 0.000000 0.000000 1.746247 6 9 0 0.000000 -1.345578 -1.108503 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0360174 2.2155114 1.9666225 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 23 symmetry adapted cartesian basis functions of B2 symmetry. There are 42 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 23 symmetry adapted basis functions of B2 symmetry. 98 basis functions, 216 primitive gaussians, 98 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.4154172728 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= 98 RedAO= T EigKep= 4.70D-03 NBF= 42 10 23 23 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 42 10 23 23 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) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=14853634. 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) = -1201.01481489 A.U. after 14 cycles NFock= 14 Conv=0.15D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (B1) (A1) (A2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58863 -77.37991 -24.76605 -24.76604 -24.72727 Alpha occ. eigenvalues -- -24.72727 -9.50845 -7.27186 -7.26314 -7.26143 Alpha occ. eigenvalues -- -6.81204 -4.97753 -4.97663 -4.97503 -1.30934 Alpha occ. eigenvalues -- -1.26119 -1.23022 -1.20919 -0.89219 -0.70033 Alpha occ. eigenvalues -- -0.59930 -0.58731 -0.57435 -0.52521 -0.50087 Alpha occ. eigenvalues -- -0.49962 -0.48769 -0.46647 -0.44265 -0.43740 Alpha occ. eigenvalues -- -0.41673 -0.41550 -0.37681 -0.35275 Alpha virt. eigenvalues -- -0.05443 0.03138 0.06592 0.16481 0.21628 Alpha virt. eigenvalues -- 0.25442 0.29480 0.33402 0.36691 0.45200 Alpha virt. eigenvalues -- 0.45545 0.50296 0.53319 0.54059 0.65147 Alpha virt. eigenvalues -- 0.71444 0.81068 0.82344 0.88056 0.90551 Alpha virt. eigenvalues -- 0.91249 1.07236 1.10058 1.13080 1.13793 Alpha virt. eigenvalues -- 1.14348 1.16689 1.18032 1.27738 1.28790 Alpha virt. eigenvalues -- 1.33782 1.38103 1.42656 1.44461 1.48322 Alpha virt. eigenvalues -- 1.52469 1.71743 1.71955 1.72879 1.74580 Alpha virt. eigenvalues -- 1.77078 1.79287 1.79843 1.82747 1.83183 Alpha virt. eigenvalues -- 1.86895 1.89754 1.96280 1.99410 2.01613 Alpha virt. eigenvalues -- 2.03149 2.09203 2.11494 2.17143 2.61616 Alpha virt. eigenvalues -- 2.61817 2.88853 2.94353 3.61971 3.88605 Alpha virt. eigenvalues -- 4.12070 4.22272 4.64745 4.66447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.225046 0.325763 0.285023 0.285023 0.245629 0.325763 2 F 0.325763 9.024612 -0.034168 -0.034168 -0.014811 -0.005399 3 F 0.285023 -0.034168 9.149771 -0.000133 -0.042978 -0.034168 4 F 0.285023 -0.034168 -0.000133 9.149771 -0.042978 -0.034168 5 Cl 0.245629 -0.014811 -0.042978 -0.042978 17.007347 -0.014811 6 F 0.325763 -0.005399 -0.034168 -0.034168 -0.014811 9.024612 Mulliken charges: 1 1 P 1.307753 2 F -0.261830 3 F -0.323348 4 F -0.323348 5 Cl -0.137398 6 F -0.261830 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.307753 2 F -0.261830 3 F -0.323348 4 F -0.323348 5 Cl -0.137398 6 F -0.261830 Electronic spatial extent (au): = 655.8632 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3435 Tot= 0.3435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2331 YY= -44.1340 ZZ= -43.0010 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4437 YY= 0.6553 ZZ= 1.7884 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -11.7438 XYY= 0.0000 XXY= 0.0000 XXZ= -4.5034 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.1342 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -190.6136 YYYY= -139.4527 ZZZZ= -323.1497 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.4390 XXZZ= -88.8376 YYZZ= -82.5338 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.654154172728D+02 E-N=-3.785982032575D+03 KE= 1.195534827720D+03 Symmetry A1 KE= 8.307795522129D+02 Symmetry A2 KE= 1.273606211506D+01 Symmetry B1 KE= 1.760030773247D+02 Symmetry B2 KE= 1.760161360673D+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 -0.000000043 0.000007562 -0.000004605 2 9 0.000000128 -0.000022729 -0.000036197 3 9 0.000074243 -0.000003099 0.000002142 4 9 -0.000074203 -0.000003937 0.000002142 5 17 -0.000000003 0.000000478 -0.000000291 6 9 -0.000000123 0.000021725 0.000036808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074243 RMS 0.000028660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074250 RMS 0.000026986 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 --- 0.06391 0.08537 0.10924 0.11865 0.19352 Eigenvalues --- 0.24999 0.25000 0.30831 0.50591 0.50591 Eigenvalues --- 0.56284 0.56284 RFO step: Lambda=-3.91382167D-08 EMin= 6.39096956D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.26D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97708 -0.00004 0.00000 -0.00006 -0.00006 2.97702 R2 3.02973 0.00007 0.00000 0.00015 0.00015 3.02988 R3 3.02973 0.00007 0.00000 0.00015 0.00015 3.02988 R4 3.84637 0.00000 0.00000 0.00000 0.00000 3.84637 R5 2.97708 -0.00004 0.00000 -0.00006 -0.00006 2.97702 A1 1.56736 0.00000 0.00000 -0.00001 -0.00001 1.56735 A2 1.56736 0.00000 0.00000 -0.00001 -0.00001 1.56735 A3 2.11774 0.00002 0.00000 0.00009 0.00009 2.11783 A4 2.04770 -0.00005 0.00000 -0.00018 -0.00018 2.04752 A5 1.57740 0.00000 0.00000 0.00002 0.00002 1.57743 A6 1.56736 0.00000 0.00000 -0.00001 -0.00001 1.56735 A7 1.57740 0.00000 0.00000 0.00002 0.00002 1.57743 A8 1.56736 0.00000 0.00000 -0.00001 -0.00001 1.56735 A9 2.11774 0.00002 0.00000 0.00009 0.00009 2.11783 A10 3.13472 0.00000 0.00000 -0.00002 -0.00002 3.13469 A11 3.15288 0.00000 0.00000 0.00004 0.00004 3.15292 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.56515 0.00000 0.00000 0.00002 0.00002 -1.56513 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.56515 0.00000 0.00000 -0.00002 -0.00002 1.56513 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57644 0.00000 0.00000 -0.00002 -0.00002 -1.57646 D7 1.57644 0.00000 0.00000 0.00002 0.00002 1.57646 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000221 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.956693D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5754 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6033 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.6033 -DE/DX = 0.0001 ! ! R4 R(1,5) 2.0354 -DE/DX = 0.0 ! ! R5 R(1,6) 1.5754 -DE/DX = 0.0 ! ! A1 A(2,1,3) 89.8031 -DE/DX = 0.0 ! ! A2 A(2,1,4) 89.8031 -DE/DX = 0.0 ! ! A3 A(2,1,5) 121.3378 -DE/DX = 0.0 ! ! A4 A(2,1,6) 117.3245 -DE/DX = 0.0 ! ! A5 A(3,1,5) 90.3786 -DE/DX = 0.0 ! ! A6 A(3,1,6) 89.8031 -DE/DX = 0.0 ! ! A7 A(4,1,5) 90.3786 -DE/DX = 0.0 ! ! A8 A(4,1,6) 89.8031 -DE/DX = 0.0 ! ! A9 A(5,1,6) 121.3378 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 179.6062 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 180.6468 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -89.6766 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 89.6766 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.3234 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 90.3234 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.575403 3 9 0 1.603256 0.000000 0.005510 4 9 0 -1.603153 -0.018098 0.005510 5 17 0 -0.009813 1.738450 -1.058581 6 9 0 0.007900 -1.399599 -0.723156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.575403 0.000000 3 F 1.603265 2.243879 0.000000 4 F 1.603265 2.243879 3.206460 0.000000 5 Cl 2.035411 3.155974 2.599324 2.599324 0.000000 6 F 1.575403 2.691155 2.243879 2.243879 3.155974 6 6 F 0.000000 Stoichiometry ClF4P Framework group C2V[C2(PCl),SGV(F2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.289164 2 9 0 0.000000 1.345578 -1.108503 3 9 0 -1.603230 0.000000 -0.299759 4 9 0 1.603230 0.000000 -0.299759 5 17 0 0.000000 0.000000 1.746247 6 9 0 0.000000 -1.345578 -1.108503 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0360174 2.2155114 1.9666225 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: P F,1,B1 F,1,B2,2,A1 F,1,B3,2,A2,3,D1,0 Cl,1,B4,2,A3,3,D2,0 F,1,B5,2,A4,3,D3,0 Variables: B1=1.57540305 B2=1.60326501 B3=1.60326501 B4=2.035411 B5=1.57540305 A1=89.8030795 A2=89.8030795 A3=121.3377504 A4=117.3244992 D1=179.35319974 D2=-90.32340013 D3=89.67659987 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\Cl1F4P1\ZDANOVSKAIA\29-Aug-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\PClF4 (eq)\\0,1\P ,-0.0000000001,0.,0.\F,-0.0000000006,0.,1.575403048\F,1.6032555388,0.0 000000001,0.0055102689\F,-1.6031533832,-0.0180984374,0.0055102681\Cl,- 0.009812607,1.7384501195,-1.058580573\F,0.007899976,-1.3995989138,-0.7 231564388\\Version=EM64L-G09RevD.01\State=1-A1\HF=-1201.0148149\RMSD=1 .521e-09\RMSF=2.866e-05\Dipole=-0.0006514,0.1154119,-0.0702768\Quadrup ole=-1.8167614,1.1016731,0.7150883,-0.0164735,0.0021121,-0.3741886\PG= C02V [C2(P1Cl1),SGV(F2),SGV'(F2)]\\@ LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 0 hours 0 minutes 22.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:58:28 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-13362/402318/Gau-28655.chk" ---------- PClF4 (eq) ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,-0.0000000001,0.,0. F,0,-0.0000000005,0.,1.575403048 F,0,1.6032555388,0.0000000001,0.0055102689 F,0,-1.6031533831,-0.0180984374,0.0055102681 Cl,0,-0.0098126069,1.7384501196,-1.0585805729 F,0,0.0078999761,-1.3995989138,-0.7231564388 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5754 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6033 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6033 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.0354 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.5754 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 89.8031 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 89.8031 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 121.3378 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 117.3245 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 90.3786 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 89.8031 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 90.3786 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 89.8031 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 121.3378 calculate D2E/DX2 analytically ! ! A10 L(3,1,4,2,-1) 179.6062 calculate D2E/DX2 analytically ! ! A11 L(3,1,4,2,-2) 180.6468 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,3) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -89.6766 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -90.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,4) 89.6766 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -90.3234 calculate D2E/DX2 analytically ! ! D7 D(4,1,6,5) 90.3234 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.575403 3 9 0 1.603256 0.000000 0.005510 4 9 0 -1.603153 -0.018098 0.005510 5 17 0 -0.009813 1.738450 -1.058581 6 9 0 0.007900 -1.399599 -0.723156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.575403 0.000000 3 F 1.603265 2.243879 0.000000 4 F 1.603265 2.243879 3.206460 0.000000 5 Cl 2.035411 3.155974 2.599324 2.599324 0.000000 6 F 1.575403 2.691155 2.243879 2.243879 3.155974 6 6 F 0.000000 Stoichiometry ClF4P Framework group C2V[C2(PCl),SGV(F2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.289164 2 9 0 0.000000 1.345578 -1.108503 3 9 0 -1.603230 0.000000 -0.299759 4 9 0 1.603230 0.000000 -0.299759 5 17 0 0.000000 0.000000 1.746247 6 9 0 0.000000 -1.345578 -1.108503 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0360174 2.2155114 1.9666225 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 23 symmetry adapted cartesian basis functions of B2 symmetry. There are 42 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 23 symmetry adapted basis functions of B2 symmetry. 98 basis functions, 216 primitive gaussians, 98 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.4154172728 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= 98 RedAO= T EigKep= 4.70D-03 NBF= 42 10 23 23 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 42 10 23 23 Initial guess from the checkpoint file: "/scratch/webmo-13362/402318/Gau-28655.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) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (B1) (A1) (A2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B1) Keep R1 ints in memory in symmetry-blocked form, NReq=14853634. 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) = -1201.01481489 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 98 NOA= 34 NOB= 34 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=14806657. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.45D-14 6.67D-09 XBig12= 2.70D+01 2.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.45D-14 6.67D-09 XBig12= 3.98D+00 7.06D-01. 15 vectors produced by pass 2 Test12= 1.45D-14 6.67D-09 XBig12= 1.58D-01 1.41D-01. 15 vectors produced by pass 3 Test12= 1.45D-14 6.67D-09 XBig12= 3.73D-03 2.12D-02. 15 vectors produced by pass 4 Test12= 1.45D-14 6.67D-09 XBig12= 1.85D-05 1.25D-03. 15 vectors produced by pass 5 Test12= 1.45D-14 6.67D-09 XBig12= 6.57D-08 4.59D-05. 8 vectors produced by pass 6 Test12= 1.45D-14 6.67D-09 XBig12= 1.95D-10 2.43D-06. 3 vectors produced by pass 7 Test12= 1.45D-14 6.67D-09 XBig12= 2.73D-13 9.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 101 with 15 vectors. Isotropic polarizability for W= 0.000000 29.25 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) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (B1) (A1) (A2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58863 -77.37991 -24.76605 -24.76604 -24.72728 Alpha occ. eigenvalues -- -24.72727 -9.50845 -7.27186 -7.26314 -7.26143 Alpha occ. eigenvalues -- -6.81204 -4.97753 -4.97663 -4.97503 -1.30934 Alpha occ. eigenvalues -- -1.26119 -1.23022 -1.20919 -0.89219 -0.70033 Alpha occ. eigenvalues -- -0.59930 -0.58731 -0.57435 -0.52521 -0.50087 Alpha occ. eigenvalues -- -0.49962 -0.48769 -0.46647 -0.44265 -0.43740 Alpha occ. eigenvalues -- -0.41673 -0.41550 -0.37681 -0.35275 Alpha virt. eigenvalues -- -0.05443 0.03138 0.06592 0.16481 0.21628 Alpha virt. eigenvalues -- 0.25442 0.29480 0.33402 0.36691 0.45200 Alpha virt. eigenvalues -- 0.45545 0.50296 0.53319 0.54059 0.65147 Alpha virt. eigenvalues -- 0.71444 0.81068 0.82344 0.88056 0.90551 Alpha virt. eigenvalues -- 0.91249 1.07236 1.10058 1.13080 1.13793 Alpha virt. eigenvalues -- 1.14348 1.16689 1.18032 1.27738 1.28790 Alpha virt. eigenvalues -- 1.33782 1.38103 1.42656 1.44461 1.48322 Alpha virt. eigenvalues -- 1.52469 1.71743 1.71955 1.72879 1.74580 Alpha virt. eigenvalues -- 1.77078 1.79287 1.79843 1.82747 1.83183 Alpha virt. eigenvalues -- 1.86895 1.89754 1.96280 1.99410 2.01613 Alpha virt. eigenvalues -- 2.03149 2.09203 2.11494 2.17143 2.61616 Alpha virt. eigenvalues -- 2.61817 2.88853 2.94353 3.61971 3.88605 Alpha virt. eigenvalues -- 4.12070 4.22272 4.64745 4.66447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.225046 0.325763 0.285023 0.285023 0.245629 0.325763 2 F 0.325763 9.024612 -0.034168 -0.034168 -0.014811 -0.005399 3 F 0.285023 -0.034168 9.149771 -0.000133 -0.042978 -0.034168 4 F 0.285023 -0.034168 -0.000133 9.149771 -0.042978 -0.034168 5 Cl 0.245629 -0.014811 -0.042978 -0.042978 17.007347 -0.014811 6 F 0.325763 -0.005399 -0.034168 -0.034168 -0.014811 9.024612 Mulliken charges: 1 1 P 1.307753 2 F -0.261830 3 F -0.323348 4 F -0.323348 5 Cl -0.137398 6 F -0.261830 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.307753 2 F -0.261830 3 F -0.323348 4 F -0.323348 5 Cl -0.137398 6 F -0.261830 APT charges: 1 1 P 2.712802 2 F -0.558430 3 F -0.602288 4 F -0.602288 5 Cl -0.391365 6 F -0.558430 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.712802 2 F -0.558430 3 F -0.602288 4 F -0.602288 5 Cl -0.391365 6 F -0.558430 Electronic spatial extent (au): = 655.8632 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3435 Tot= 0.3435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2331 YY= -44.1340 ZZ= -43.0010 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4437 YY= 0.6553 ZZ= 1.7884 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -11.7438 XYY= 0.0000 XXY= 0.0000 XXZ= -4.5034 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.1342 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -190.6136 YYYY= -139.4527 ZZZZ= -323.1497 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.4390 XXZZ= -88.8376 YYZZ= -82.5338 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.654154172728D+02 E-N=-3.785982033618D+03 KE= 1.195534828281D+03 Symmetry A1 KE= 8.307795524139D+02 Symmetry A2 KE= 1.273606225741D+01 Symmetry B1 KE= 1.760030774451D+02 Symmetry B2 KE= 1.760161361645D+02 Exact polarizability: 25.222 0.000 24.344 0.000 0.000 38.169 Approx polarizability: 35.443 0.000 34.612 0.000 0.000 54.903 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -8.2579 -6.6107 -6.4934 0.0036 0.0037 0.0038 Low frequencies --- 133.5061 175.3854 341.1994 Diagonal vibrational polarizability: 12.3544861 9.0193030 20.4481327 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B2 A1 B1 Frequencies -- 133.5026 175.3854 341.1993 Red. masses -- 21.8065 19.2214 23.1966 Frc consts -- 0.2290 0.3484 1.5911 IR Inten -- 0.0127 0.2106 2.4094 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.13 0.00 0.00 0.00 -0.02 0.24 0.00 0.00 2 9 0.00 0.13 0.49 0.00 0.33 0.49 0.01 0.00 0.00 3 9 0.00 -0.40 0.00 0.00 0.00 -0.37 0.23 0.00 0.56 4 9 0.00 -0.40 0.00 0.00 0.00 -0.37 0.23 0.00 -0.56 5 17 0.00 0.40 0.00 0.00 0.00 -0.12 -0.47 0.00 0.00 6 9 0.00 0.13 -0.49 0.00 -0.33 0.49 0.01 0.00 0.00 4 5 6 A1 B2 A2 Frequencies -- 414.6966 465.2802 467.7438 Red. masses -- 26.4065 21.0534 18.9984 Frc consts -- 2.6756 2.6854 2.4490 IR Inten -- 1.7794 27.5297 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.03 0.00 0.40 0.00 0.00 0.00 0.00 2 9 0.00 0.06 0.17 0.00 0.27 -0.31 0.54 0.00 0.00 3 9 -0.06 0.00 0.48 0.00 -0.50 0.00 0.00 -0.45 0.00 4 9 0.06 0.00 0.48 0.00 -0.50 0.00 0.00 0.45 0.00 5 17 0.00 0.00 -0.68 0.00 -0.11 0.00 0.00 0.00 0.00 6 9 0.00 -0.06 0.17 0.00 0.27 0.31 -0.54 0.00 0.00 7 8 9 B1 A1 A1 Frequencies -- 515.2155 553.4977 696.5918 Red. masses -- 20.0034 22.5369 19.6970 Frc consts -- 3.1285 4.0679 5.6313 IR Inten -- 26.8907 118.4882 10.5962 Atom AN X Y Z X Y Z X Y Z 1 15 -0.29 0.00 0.00 0.00 0.00 0.47 0.00 0.00 0.20 2 9 0.54 0.00 0.00 0.00 -0.49 0.09 0.00 -0.06 -0.01 3 9 -0.33 0.00 0.25 -0.21 0.00 -0.27 0.68 0.00 -0.05 4 9 -0.33 0.00 -0.25 0.21 0.00 -0.27 -0.68 0.00 -0.05 5 17 0.02 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.12 6 9 0.54 0.00 0.00 0.00 0.49 0.09 0.00 0.06 -0.01 10 11 12 A1 B1 B2 Frequencies -- 874.6528 973.9207 992.1823 Red. masses -- 22.6665 24.3546 23.7495 Frc consts -- 10.2166 13.6106 13.7749 IR Inten -- 255.5514 319.7311 204.0407 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.55 0.67 0.00 0.00 0.00 0.63 0.00 2 9 0.00 0.47 -0.34 -0.02 0.00 0.00 0.00 -0.48 0.27 3 9 -0.11 0.00 -0.03 -0.53 0.00 -0.01 0.00 -0.02 0.00 4 9 0.11 0.00 -0.03 -0.53 0.00 0.01 0.00 -0.02 0.00 5 17 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 -0.02 0.00 6 9 0.00 -0.47 -0.34 -0.02 0.00 0.00 0.00 -0.48 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 9 and mass 18.99840 Molecular mass: 141.93623 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 594.443630 814.593495 917.685649 X 0.000000 1.000000 0.000000 Y 0.000000 0.000000 1.000000 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14571 0.10633 0.09438 Rotational constants (GHZ): 3.03602 2.21551 1.96662 Zero-point vibrational energy 39499.9 (Joules/Mol) 9.44070 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.08 252.34 490.91 596.66 669.43 (Kelvin) 672.98 741.28 796.36 1002.24 1258.43 1401.25 1427.53 Zero-point correction= 0.015045 (Hartree/Particle) Thermal correction to Energy= 0.020969 Thermal correction to Enthalpy= 0.021914 Thermal correction to Gibbs Free Energy= -0.014994 Sum of electronic and zero-point Energies= -1200.999770 Sum of electronic and thermal Energies= -1200.993845 Sum of electronic and thermal Enthalpies= -1200.992901 Sum of electronic and thermal Free Energies= -1201.029809 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.158 19.947 77.679 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.762 Rotational 0.889 2.981 26.210 Vibrational 11.381 13.985 10.707 Vibration 1 0.613 1.920 2.895 Vibration 2 0.627 1.873 2.377 Vibration 3 0.721 1.593 1.207 Vibration 4 0.778 1.438 0.910 Vibration 5 0.823 1.327 0.751 Vibration 6 0.825 1.322 0.744 Vibration 7 0.870 1.216 0.621 Vibration 8 0.909 1.132 0.537 Q Log10(Q) Ln(Q) Total Bot 0.788513D+07 6.896809 15.880490 Total V=0 0.655971D+14 13.816885 31.814553 Vib (Bot) 0.994317D-06 -6.002475 -13.821210 Vib (Bot) 1 0.152569D+01 0.183468 0.422450 Vib (Bot) 2 0.114700D+01 0.059563 0.137149 Vib (Bot) 3 0.543800D+00 -0.264561 -0.609174 Vib (Bot) 4 0.425126D+00 -0.371482 -0.855369 Vib (Bot) 5 0.363960D+00 -0.438946 -1.010712 Vib (Bot) 6 0.361297D+00 -0.442136 -1.018055 Vib (Bot) 7 0.314666D+00 -0.502150 -1.156243 Vib (Bot) 8 0.282576D+00 -0.548865 -1.263807 Vib (V=0) 0.827181D+01 0.917601 2.112853 Vib (V=0) 1 0.210554D+01 0.323362 0.744570 Vib (V=0) 2 0.175124D+01 0.243346 0.560325 Vib (V=0) 3 0.123873D+01 0.092976 0.214085 Vib (V=0) 4 0.115630D+01 0.063071 0.145227 Vib (V=0) 5 0.111844D+01 0.048612 0.111934 Vib (V=0) 6 0.111688D+01 0.048005 0.110535 Vib (V=0) 7 0.109077D+01 0.037735 0.086888 Vib (V=0) 8 0.107433D+01 0.031136 0.071693 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.664653D+08 7.822595 18.012191 Rotational 0.119313D+06 5.076689 11.689509 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000000043 0.000007599 -0.000004627 2 9 0.000000128 -0.000022731 -0.000036190 3 9 0.000074257 -0.000003105 0.000002146 4 9 -0.000074218 -0.000003943 0.000002146 5 17 -0.000000003 0.000000464 -0.000000282 6 9 -0.000000123 0.000021717 0.000036807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074257 RMS 0.000028664 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074264 RMS 0.000026989 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 --- 0.04808 0.05681 0.06651 0.14162 0.15492 Eigenvalues --- 0.16635 0.23518 0.29406 0.32407 0.35972 Eigenvalues --- 0.39967 0.42076 Angle between quadratic step and forces= 41.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025728 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.80D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97708 -0.00004 0.00000 -0.00013 -0.00013 2.97695 R2 3.02973 0.00007 0.00000 0.00023 0.00023 3.02996 R3 3.02973 0.00007 0.00000 0.00023 0.00023 3.02996 R4 3.84637 0.00000 0.00000 0.00001 0.00001 3.84638 R5 2.97708 -0.00004 0.00000 -0.00013 -0.00013 2.97695 A1 1.56736 0.00000 0.00000 0.00004 0.00004 1.56740 A2 1.56736 0.00000 0.00000 0.00004 0.00004 1.56740 A3 2.11774 0.00002 0.00000 0.00027 0.00027 2.11802 A4 2.04770 -0.00005 0.00000 -0.00055 -0.00055 2.04715 A5 1.57740 0.00000 0.00000 -0.00009 -0.00009 1.57732 A6 1.56736 0.00000 0.00000 0.00004 0.00004 1.56740 A7 1.57740 0.00000 0.00000 -0.00009 -0.00009 1.57732 A8 1.56736 0.00000 0.00000 0.00004 0.00004 1.56740 A9 2.11774 0.00002 0.00000 0.00027 0.00027 2.11802 A10 3.13472 0.00000 0.00000 0.00009 0.00009 3.13481 A11 3.15288 0.00000 0.00000 -0.00015 -0.00015 3.15273 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.56515 0.00000 0.00000 -0.00008 -0.00008 -1.56523 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.56515 0.00000 0.00000 0.00008 0.00008 1.56523 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57644 0.00000 0.00000 0.00008 0.00008 -1.57637 D7 1.57644 0.00000 0.00000 -0.00008 -0.00008 1.57637 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000720 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-3.950047D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5754 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6033 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.6033 -DE/DX = 0.0001 ! ! R4 R(1,5) 2.0354 -DE/DX = 0.0 ! ! R5 R(1,6) 1.5754 -DE/DX = 0.0 ! ! A1 A(2,1,3) 89.8031 -DE/DX = 0.0 ! ! A2 A(2,1,4) 89.8031 -DE/DX = 0.0 ! ! A3 A(2,1,5) 121.3378 -DE/DX = 0.0 ! ! A4 A(2,1,6) 117.3245 -DE/DX = 0.0 ! ! A5 A(3,1,5) 90.3786 -DE/DX = 0.0 ! ! A6 A(3,1,6) 89.8031 -DE/DX = 0.0 ! ! A7 A(4,1,5) 90.3786 -DE/DX = 0.0 ! ! A8 A(4,1,6) 89.8031 -DE/DX = 0.0 ! ! A9 A(5,1,6) 121.3378 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 179.6062 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 180.6468 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -89.6766 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 89.6766 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.3234 -DE/DX = 0.0 ! ! 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FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 0 minutes 58.4 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:58:33 2019.