Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254250/Gau-4971.inp" -scrdir="/scratch/webmo-13362/254250/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4972. 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 12-Apr-2018 ****************************************** %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; ---- F4Se ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Se F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 F 1 B4 2 A3 3 D2 0 Variables: B1 1.88 B2 1.88 B3 1.88 B4 1.88 A1 90. A2 90. A3 120. D1 180. D2 -90. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.88 estimate D2E/DX2 ! ! R2 R(1,3) 1.88 estimate D2E/DX2 ! ! R3 R(1,4) 1.88 estimate D2E/DX2 ! ! R4 R(1,5) 1.88 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A5 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A6 L(3,1,4,2,-1) 180.0 estimate D2E/DX2 ! ! A7 L(3,1,4,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,5,4) -90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 23 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.880000 3 9 0 1.880000 0.000000 0.000000 4 9 0 -1.880000 0.000000 0.000000 5 9 0 0.000000 1.628128 -0.940000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 F 1.880000 0.000000 3 F 1.880000 2.658721 0.000000 4 F 1.880000 2.658721 3.760000 0.000000 5 F 1.880000 3.256256 2.658721 2.658721 0.000000 Stoichiometry F4Se Framework group C2V[C2(Se),SGV(F2),SGV'(F2)] Deg. of freedom 4 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 34 0 0.000000 0.000000 0.241714 2 9 0 0.000000 1.628128 -0.698286 3 9 0 1.880000 0.000000 0.241714 4 9 0 -1.880000 0.000000 0.241714 5 9 0 0.000000 -1.628128 -0.698286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0073312 3.1647983 2.1503856 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 90 basis functions, 195 primitive gaussians, 90 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 433.5785223344 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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: 5 ShMem 1 Linda. NBasis= 90 RedAO= T EigKep= 1.30D-03 NBF= 38 10 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 38 10 21 21 ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+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) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=10588408. 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) = -2798.64652712 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) Virtual (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -454.10321 -57.69027 -52.37521 -52.37493 -52.37302 Alpha occ. eigenvalues -- -24.74779 -24.74779 -24.69752 -24.69752 -7.94049 Alpha occ. eigenvalues -- -5.98143 -5.98008 -5.97708 -2.33702 -2.33621 Alpha occ. eigenvalues -- -2.33449 -2.33295 -2.33252 -1.21438 -1.19434 Alpha occ. eigenvalues -- -1.15840 -1.15408 -0.78050 -0.54965 -0.53647 Alpha occ. eigenvalues -- -0.50785 -0.45409 -0.44746 -0.44289 -0.43762 Alpha occ. eigenvalues -- -0.41102 -0.40365 -0.40312 -0.39593 -0.34887 Alpha virt. eigenvalues -- -0.17449 -0.11218 -0.02897 0.19557 0.33660 Alpha virt. eigenvalues -- 0.35402 0.35846 0.39364 0.39979 0.41068 Alpha virt. eigenvalues -- 0.53690 0.68068 1.06442 1.09826 1.12740 Alpha virt. eigenvalues -- 1.12815 1.16181 1.16484 1.20386 1.23925 Alpha virt. eigenvalues -- 1.28740 1.28865 1.28934 1.32141 1.36806 Alpha virt. eigenvalues -- 1.52009 1.60890 1.68772 1.73944 1.78818 Alpha virt. eigenvalues -- 1.79537 1.80281 1.80699 1.80830 1.81164 Alpha virt. eigenvalues -- 1.83311 1.83510 1.84776 1.84871 1.86534 Alpha virt. eigenvalues -- 1.87010 1.90530 1.98031 2.05255 2.11960 Alpha virt. eigenvalues -- 2.16188 2.20037 2.40574 2.84585 3.81934 Alpha virt. eigenvalues -- 3.84960 4.01579 4.11643 7.79013 70.82592 Condensed to atoms (all electrons): 1 2 3 4 5 1 Se 32.020976 0.156546 0.160358 0.160358 0.156546 2 F 0.156546 9.162292 -0.006224 -0.006224 -0.000499 3 F 0.160358 -0.006224 9.218707 0.000104 -0.006224 4 F 0.160358 -0.006224 0.000104 9.218707 -0.006224 5 F 0.156546 -0.000499 -0.006224 -0.006224 9.162292 Mulliken charges: 1 1 Se 1.345218 2 F -0.305890 3 F -0.366719 4 F -0.366719 5 F -0.305890 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Se 1.345218 2 F -0.305890 3 F -0.366719 4 F -0.366719 5 F -0.305890 Electronic spatial extent (au): = 526.3044 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.2966 Tot= 1.2966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3438 YY= -38.3035 ZZ= -34.7423 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5473 YY= 0.4931 ZZ= 4.0542 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.0854 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2846 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.6268 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -253.8381 YYYY= -179.8716 ZZZZ= -61.8371 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.7145 XXZZ= -48.8897 YYZZ= -40.0517 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.335785223344D+02 E-N=-7.544365008928D+03 KE= 2.785628186629D+03 Symmetry A1 KE= 1.919524575909D+03 Symmetry A2 KE= 5.114380422688D+01 Symmetry B1 KE= 4.074345868221D+02 Symmetry B2 KE= 4.075252196705D+02 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 34 0.000000000 0.011112526 0.006415820 2 9 0.000000000 0.013045759 -0.060043149 3 9 -0.034336116 0.010658864 0.006153898 4 9 0.034336116 0.010658864 0.006153898 5 9 0.000000000 -0.045476013 0.041319534 ------------------------------------------------------------------- Cartesian Forces: Max 0.060043149 RMS 0.026301198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060043149 RMS 0.031514768 Search for a local minimum. Step number 1 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.19264 R2 0.00000 0.19264 R3 0.00000 0.00000 0.19264 R4 0.00000 0.00000 0.00000 0.19264 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.00768 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 A7 D1 D2 A7 0.00768 D1 0.00000 0.00768 D2 0.00000 0.00000 0.00768 ITU= 0 Eigenvalues --- 0.04461 0.09855 0.10705 0.19264 0.19264 Eigenvalues --- 0.19264 0.19264 0.25000 0.25000 RFO step: Lambda=-5.69308519D-02 EMin= 4.46071577D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.583 Iteration 1 RMS(Cart)= 0.11082403 RMS(Int)= 0.00552851 Iteration 2 RMS(Cart)= 0.00476120 RMS(Int)= 0.00224122 Iteration 3 RMS(Cart)= 0.00001577 RMS(Int)= 0.00224118 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00224118 ClnCor: largest displacement from symmetrization is 1.35D-02 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.55269 -0.06004 0.00000 -0.14026 -0.13351 3.41918 R2 3.55269 -0.03434 0.00000 -0.08021 -0.08025 3.47243 R3 3.55269 -0.03434 0.00000 -0.08021 -0.08025 3.47243 R4 3.55269 -0.06004 0.00000 -0.14026 -0.13351 3.41918 A1 1.57080 -0.00547 0.00000 -0.03555 -0.04127 1.52952 A2 1.57080 -0.00547 0.00000 -0.03555 -0.04127 1.52952 A3 2.09440 -0.04635 0.00000 -0.08803 -0.08702 2.00737 A4 1.57080 -0.00820 0.00000 -0.04173 -0.04127 1.52952 A5 1.57080 -0.00820 0.00000 -0.04173 -0.04127 1.52952 A6 3.14159 -0.01093 0.00000 -0.07110 -0.08255 3.05904 A7 3.14159 -0.02525 0.00000 -0.13743 -0.12977 3.01182 D1 1.57080 -0.01104 0.00000 -0.06515 -0.06489 1.50591 D2 -1.57080 0.01104 0.00000 0.06515 0.06489 -1.50591 Item Value Threshold Converged? Maximum Force 0.060043 0.000450 NO RMS Force 0.031515 0.000300 NO Maximum Displacement 0.201525 0.001800 NO RMS Displacement 0.109083 0.001200 NO Predicted change in Energy=-2.572101D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 0.000000 -0.059374 -0.034279 2 9 0 0.000000 0.019328 1.773358 3 9 0 1.832102 0.062858 0.036291 4 9 0 -1.832102 0.062858 0.036291 5 9 0 0.000000 1.545437 -0.869940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 F 1.809350 0.000000 3 F 1.837531 2.525053 0.000000 4 F 1.837531 2.525053 3.664205 0.000000 5 F 1.809350 3.052217 2.525053 2.525053 0.000000 Stoichiometry F4Se Framework group C2V[C2(Se),SGV(F2),SGV'(F2)] Deg. of freedom 4 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 34 0 0.000000 0.000000 0.286230 2 9 0 0.000000 1.526109 -0.685747 3 9 0 1.832102 0.000000 0.145089 4 9 0 -1.832102 0.000000 0.145089 5 9 0 0.000000 -1.526109 -0.685747 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4458172 3.3091784 2.3393396 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 90 basis functions, 195 primitive gaussians, 90 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 448.8780720438 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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: 5 ShMem 1 Linda. NBasis= 90 RedAO= T EigKep= 1.30D-03 NBF= 38 10 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 38 10 21 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/254250/Gau-4972.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) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=10588408. 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) = -2798.67437523 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0046 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 34 0.000000000 0.013637815 0.007873796 2 9 0.000000000 0.008366571 -0.042685109 3 9 -0.023072490 0.005389359 0.003111548 4 9 0.023072490 0.005389359 0.003111548 5 9 0.000000000 -0.032783104 0.028588218 ------------------------------------------------------------------- Cartesian Forces: Max 0.042685109 RMS 0.018572661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042280784 RMS 0.021949245 Search for a local minimum. Step number 2 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.78D-02 DEPred=-2.57D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2463D-01 Trust test= 1.08D+00 RLast= 3.08D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.17357 R2 -0.00948 0.18826 R3 -0.00948 -0.00438 0.18826 R4 -0.01907 -0.00948 -0.00948 0.17357 A1 -0.01802 -0.01070 -0.01070 -0.01802 0.24207 A2 -0.01802 -0.01070 -0.01070 -0.01802 -0.00793 A3 -0.02164 -0.01168 -0.01168 -0.02164 -0.01562 A4 -0.01809 -0.01074 -0.01074 -0.01809 -0.00793 A5 -0.01809 -0.01074 -0.01074 -0.01809 -0.00793 A6 0.00295 0.00204 0.00204 0.00295 -0.00021 A7 0.01662 0.01117 0.01117 0.01662 0.00047 D1 0.00863 0.00580 0.00580 0.00863 0.00026 D2 -0.00863 -0.00580 -0.00580 -0.00863 -0.00026 A2 A3 A4 A5 A6 A2 0.24207 A3 -0.01562 0.22801 A4 -0.00793 -0.01566 0.24206 A5 -0.00793 -0.01566 -0.00794 0.24206 A6 -0.00021 0.00175 -0.00022 -0.00022 0.00821 A7 0.00047 0.01077 0.00043 0.00043 0.00245 D1 0.00026 0.00560 0.00024 0.00024 0.00127 D2 -0.00026 -0.00560 -0.00024 -0.00024 -0.00127 A7 D1 D2 A7 0.01869 D1 0.00570 0.01062 D2 -0.00570 -0.00295 0.01062 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05659 0.10306 0.10683 0.13004 0.19264 Eigenvalues --- 0.19264 0.19316 0.23922 0.25000 RFO step: Lambda=-5.35029824D-03 EMin= 5.65907267D-02 Quartic linear search produced a step of 1.13736. Iteration 1 RMS(Cart)= 0.14241126 RMS(Int)= 0.01094814 Iteration 2 RMS(Cart)= 0.00982280 RMS(Int)= 0.00209471 Iteration 3 RMS(Cart)= 0.00004745 RMS(Int)= 0.00209451 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00209451 ClnCor: largest displacement from symmetrization is 1.93D-02 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41918 -0.04228 -0.15185 -0.06171 -0.20411 3.21507 R2 3.47243 -0.02253 -0.09128 -0.01581 -0.10719 3.36524 R3 3.47243 -0.02253 -0.09128 -0.01581 -0.10719 3.36524 R4 3.41918 -0.04228 -0.15185 -0.06171 -0.20411 3.21507 A1 1.52952 -0.00427 -0.04694 0.05392 -0.00056 1.52897 A2 1.52952 -0.00427 -0.04694 0.05392 -0.00056 1.52897 A3 2.00737 -0.03447 -0.09898 -0.07069 -0.16781 1.83956 A4 1.52952 -0.00704 -0.04694 0.04309 -0.00056 1.52897 A5 1.52952 -0.00704 -0.04694 0.04309 -0.00056 1.52897 A6 3.05904 -0.00854 -0.09389 0.10784 -0.00111 3.05793 A7 3.01182 -0.01464 -0.14760 0.15615 0.01984 3.03165 D1 1.50591 -0.00556 -0.07380 0.08496 0.00992 1.51583 D2 -1.50591 0.00556 0.07380 -0.08496 -0.00992 -1.51583 Item Value Threshold Converged? Maximum Force 0.042281 0.000450 NO RMS Force 0.021949 0.000300 NO Maximum Displacement 0.323900 0.001800 NO RMS Displacement 0.140791 0.001200 NO Predicted change in Energy=-1.881717D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 0.000000 -0.072736 -0.041994 2 9 0 0.000000 0.143458 1.645555 3 9 0 1.776562 0.033689 0.019450 4 9 0 -1.776562 0.033689 0.019450 5 9 0 0.000000 1.496821 -0.698539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 F 1.701341 0.000000 3 F 1.780807 2.410900 0.000000 4 F 1.780807 2.410900 3.553124 0.000000 5 F 1.701341 2.706727 2.410900 2.410900 0.000000 Stoichiometry F4Se Framework group C2V[C2(Se),SGV(F2),SGV'(F2)] Deg. of freedom 4 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 34 0 0.000000 0.000000 0.296715 2 9 0 0.000000 1.353363 -0.734288 3 9 0 1.776562 0.000000 0.173826 4 9 0 -1.776562 0.000000 0.173826 5 9 0 0.000000 -1.353363 -0.734288 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1449474 3.4018957 2.6666383 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 90 basis functions, 195 primitive gaussians, 90 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.2284088268 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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: 5 ShMem 1 Linda. NBasis= 90 RedAO= T EigKep= 1.28D-03 NBF= 38 10 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 38 10 21 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/254250/Gau-4972.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) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=10588408. 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) = -2798.68849408 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0045 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 34 0.000000000 -0.028640059 -0.016535346 2 9 0.000000000 0.007325501 0.008840676 3 9 0.006360780 0.004997779 0.002885469 4 9 -0.006360780 0.004997779 0.002885469 5 9 0.000000000 0.011319001 0.001923732 ------------------------------------------------------------------- Cartesian Forces: Max 0.028640059 RMS 0.010016114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019517133 RMS 0.008116686 Search for a local minimum. Step number 3 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.41D-02 DEPred=-1.88D-02 R= 7.50D-01 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 8.4853D-01 1.1025D+00 Trust test= 7.50D-01 RLast= 3.67D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.22710 R2 0.02175 0.20642 R3 0.02175 0.01378 0.20642 R4 0.03447 0.02175 0.02175 0.22710 A1 0.00199 0.00005 0.00005 0.00199 0.23360 A2 0.00199 0.00005 0.00005 0.00199 -0.01640 A3 -0.03437 -0.01772 -0.01772 -0.03437 0.00365 A4 0.00400 0.00117 0.00117 0.00400 -0.01638 A5 0.00400 0.00117 0.00117 0.00400 -0.01638 A6 0.00473 0.00312 0.00312 0.00473 0.00121 A7 0.01118 0.00856 0.00856 0.01118 0.00808 D1 0.00468 0.00381 0.00381 0.00468 0.00418 D2 -0.00468 -0.00381 -0.00381 -0.00468 -0.00418 A2 A3 A4 A5 A6 A2 0.23360 A3 0.00365 0.19484 A4 -0.01638 0.00425 0.23368 A5 -0.01638 0.00425 -0.01632 0.23368 A6 0.00121 0.00019 0.00131 0.00131 0.00823 A7 0.00808 -0.00247 0.00829 0.00829 0.00181 D1 0.00418 -0.00160 0.00427 0.00427 0.00088 D2 -0.00418 0.00160 -0.00427 -0.00427 -0.00088 A7 D1 D2 A7 0.01341 D1 0.00283 0.00908 D2 -0.00283 -0.00141 0.00908 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06183 0.09671 0.12005 0.17227 0.19264 Eigenvalues --- 0.19264 0.19353 0.25000 0.31597 RFO step: Lambda=-5.11766540D-03 EMin= 6.18344723D-02 Quartic linear search produced a step of -0.06046. Iteration 1 RMS(Cart)= 0.06377160 RMS(Int)= 0.00439403 Iteration 2 RMS(Cart)= 0.00434266 RMS(Int)= 0.00192067 Iteration 3 RMS(Cart)= 0.00000775 RMS(Int)= 0.00192066 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00192066 ClnCor: largest displacement from symmetrization is 5.29D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21507 0.00970 0.01234 0.01783 0.03277 3.24783 R2 3.36524 0.00674 0.00648 0.01795 0.02443 3.38966 R3 3.36524 0.00674 0.00648 0.01795 0.02443 3.38966 R4 3.21507 0.00970 0.01234 0.01783 0.03277 3.24783 A1 1.52897 -0.00297 0.00003 -0.04810 -0.05079 1.47817 A2 1.52897 -0.00297 0.00003 -0.04810 -0.05079 1.47817 A3 1.83956 -0.01952 0.01015 -0.09045 -0.07879 1.76077 A4 1.52897 -0.00458 0.00003 -0.04949 -0.05079 1.47817 A5 1.52897 -0.00458 0.00003 -0.04949 -0.05079 1.47817 A6 3.05793 -0.00595 0.00007 -0.09620 -0.10159 2.95634 A7 3.03165 -0.00895 -0.00120 -0.11925 -0.11545 2.91621 D1 1.51583 -0.00325 -0.00060 -0.05857 -0.05772 1.45810 D2 -1.51583 0.00325 0.00060 0.05857 0.05772 -1.45810 Item Value Threshold Converged? Maximum Force 0.019517 0.000450 NO RMS Force 0.008117 0.000300 NO Maximum Displacement 0.131253 0.001800 NO RMS Displacement 0.064592 0.001200 NO Predicted change in Energy=-2.701137D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 0.000000 -0.142192 -0.082095 2 9 0 0.000000 0.143178 1.612728 3 9 0 1.774715 0.083415 0.048160 4 9 0 -1.774715 0.083415 0.048160 5 9 0 0.000000 1.468252 -0.682368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 F 1.718680 0.000000 3 F 1.793733 2.366656 0.000000 4 F 1.793733 2.366656 3.549431 0.000000 5 F 1.718680 2.650149 2.366656 2.366656 0.000000 Stoichiometry F4Se Framework group C2V[C2(Se),SGV(F2),SGV'(F2)] Deg. of freedom 4 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 34 0 0.000000 0.000000 0.348443 2 9 0 0.000000 1.325075 -0.746105 3 9 0 1.774715 0.000000 0.087934 4 9 0 -1.774715 0.000000 0.087934 5 9 0 0.000000 -1.325075 -0.746105 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1668149 3.3519390 2.7113923 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 90 basis functions, 195 primitive gaussians, 90 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 469.6776149527 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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: 5 ShMem 1 Linda. NBasis= 90 RedAO= T EigKep= 1.28D-03 NBF= 38 10 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 38 10 21 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/254250/Gau-4972.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) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=10588408. 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) = -2798.68898272 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0046 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 34 0.000000000 0.016332084 0.009429333 2 9 0.000000000 -0.003511230 0.000522823 3 9 -0.002478783 -0.005759008 -0.003324965 4 9 0.002478783 -0.005759008 -0.003324965 5 9 0.000000000 -0.001302837 -0.003302226 ------------------------------------------------------------------- Cartesian Forces: Max 0.016332084 RMS 0.005666188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010955987 RMS 0.005631946 Search for a local minimum. Step number 4 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -4.89D-04 DEPred=-2.70D-03 R= 1.81D-01 Trust test= 1.81D-01 RLast= 2.24D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.22445 R2 0.01950 0.20701 R3 0.01950 0.01438 0.20701 R4 0.03182 0.01950 0.01950 0.22445 A1 -0.00383 -0.00368 -0.00368 -0.00383 0.21443 A2 -0.00383 -0.00368 -0.00368 -0.00383 -0.03557 A3 -0.03971 -0.03298 -0.03298 -0.03971 -0.02342 A4 -0.00080 -0.00400 -0.00400 -0.00080 -0.03395 A5 -0.00080 -0.00400 -0.00400 -0.00080 -0.03395 A6 0.00793 -0.00230 -0.00230 0.00793 0.00542 A7 0.01490 0.00036 0.00036 0.01490 0.01146 D1 0.00568 0.00081 0.00081 0.00568 0.00445 D2 -0.00568 -0.00081 -0.00081 -0.00568 -0.00445 A2 A3 A4 A5 A6 A2 0.21443 A3 -0.02342 0.21557 A4 -0.03395 -0.01012 0.21942 A5 -0.03395 -0.01012 -0.03058 0.21942 A6 0.00542 0.04327 0.01174 0.01174 0.03068 A7 0.01146 0.05488 0.02069 0.02069 0.03417 D1 0.00445 0.01690 0.00772 0.00772 0.01223 D2 -0.00445 -0.01690 -0.00772 -0.00772 -0.01223 A7 D1 D2 A7 0.05969 D1 0.01894 0.01465 D2 -0.01894 -0.00697 0.01465 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08301 0.09603 0.12352 0.18313 0.19264 Eigenvalues --- 0.19264 0.21381 0.25000 0.32663 RFO step: Lambda=-2.13518875D-04 EMin= 8.30060848D-02 Quartic linear search produced a step of -0.44939. Iteration 1 RMS(Cart)= 0.04027153 RMS(Int)= 0.00136584 Iteration 2 RMS(Cart)= 0.00125204 RMS(Int)= 0.00055362 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00055362 ClnCor: largest displacement from symmetrization is 9.08D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.24783 -0.00007 -0.01472 0.01337 -0.00091 3.24692 R2 3.38966 -0.00342 -0.01098 0.00128 -0.00969 3.37997 R3 3.38966 -0.00342 -0.01098 0.00128 -0.00969 3.37997 R4 3.24783 -0.00007 -0.01472 0.01337 -0.00091 3.24692 A1 1.47817 0.00364 0.02283 0.00539 0.02826 1.50643 A2 1.47817 0.00364 0.02283 0.00539 0.02826 1.50643 A3 1.76077 0.01096 0.03541 -0.01266 0.02256 1.78333 A4 1.47817 0.00548 0.02283 0.00427 0.02826 1.50643 A5 1.47817 0.00548 0.02283 0.00427 0.02826 1.50643 A6 2.95634 0.00727 0.04565 0.01077 0.05651 3.01286 A7 2.91621 0.01019 0.05188 0.01386 0.06551 2.98172 D1 1.45810 0.00358 0.02594 0.00785 0.03276 1.49086 D2 -1.45810 -0.00358 -0.02594 -0.00785 -0.03276 -1.49086 Item Value Threshold Converged? Maximum Force 0.010956 0.000450 NO RMS Force 0.005632 0.000300 NO Maximum Displacement 0.065842 0.001800 NO RMS Displacement 0.040213 0.001200 NO Predicted change in Energy=-1.066905D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 0.000000 -0.110054 -0.063540 2 9 0 0.000000 0.156104 1.633916 3 9 0 1.779200 0.048574 0.028044 4 9 0 -1.779200 0.048574 0.028044 5 9 0 0.000000 1.493065 -0.681768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 F 1.718196 0.000000 3 F 1.788603 2.399154 0.000000 4 F 1.788603 2.399154 3.558400 0.000000 5 F 1.718196 2.673922 2.399154 2.399154 0.000000 Stoichiometry F4Se Framework group C2V[C2(Se),SGV(F2),SGV'(F2)] Deg. of freedom 4 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 34 0 0.000000 0.000000 0.324616 2 9 0 0.000000 1.336961 -0.754612 3 9 0 1.779200 0.000000 0.141449 4 9 0 -1.779200 0.000000 0.141449 5 9 0 0.000000 -1.336961 -0.754612 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1207982 3.3456759 2.6853464 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 90 basis functions, 195 primitive gaussians, 90 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 469.0929203354 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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: 5 ShMem 1 Linda. NBasis= 90 RedAO= T EigKep= 1.28D-03 NBF= 38 10 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 38 10 21 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/254250/Gau-4972.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) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=10588408. 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) = -2798.69004932 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0045 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 34 0.000000000 0.000653569 0.000377338 2 9 0.000000000 0.000425137 -0.001187374 3 9 0.000444049 -0.000131489 -0.000075915 4 9 -0.000444049 -0.000131489 -0.000075915 5 9 0.000000000 -0.000815727 0.000961867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187374 RMS 0.000528595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001937150 RMS 0.000727942 Search for a local minimum. Step number 5 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.07D-03 DEPred=-1.07D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.4270D+00 3.4888D-01 Trust test= 1.00D+00 RLast= 1.16D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.22930 R2 0.02007 0.21167 R3 0.02007 0.01903 0.21167 R4 0.03666 0.02007 0.02007 0.22930 A1 0.01161 0.00391 0.00391 0.01161 0.20859 A2 0.01161 0.00391 0.00391 0.01161 -0.04141 A3 -0.02512 -0.03127 -0.03127 -0.02512 -0.01497 A4 0.01269 0.00133 0.00133 0.01269 -0.03892 A5 0.01269 0.00133 0.00133 0.01269 -0.03892 A6 0.00246 -0.00987 -0.00987 0.00246 0.00754 A7 0.00758 -0.00788 -0.00788 0.00758 0.01211 D1 0.00350 -0.00134 -0.00134 0.00350 0.00398 D2 -0.00350 0.00134 0.00134 -0.00350 -0.00398 A2 A3 A4 A5 A6 A2 0.20859 A3 -0.01497 0.23132 A4 -0.03892 -0.00060 0.21529 A5 -0.03892 -0.00060 -0.03471 0.21529 A6 0.00754 0.04782 0.01392 0.01392 0.03158 A7 0.01211 0.06057 0.02077 0.02077 0.03276 D1 0.00398 0.01879 0.00692 0.00692 0.01117 D2 -0.00398 -0.01879 -0.00692 -0.00692 -0.01117 A7 D1 D2 A7 0.05356 D1 0.01589 0.01323 D2 -0.01589 -0.00556 0.01323 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07831 0.09428 0.12294 0.19088 0.19264 Eigenvalues --- 0.19264 0.25000 0.25023 0.32255 RFO step: Lambda=-5.00395673D-05 EMin= 7.83109917D-02 Quartic linear search produced a step of 0.00320. Iteration 1 RMS(Cart)= 0.01148420 RMS(Int)= 0.00004456 Iteration 2 RMS(Cart)= 0.00003700 RMS(Int)= 0.00002378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002378 ClnCor: largest displacement from symmetrization is 1.50D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.24692 -0.00111 0.00000 -0.00664 -0.00672 3.24020 R2 3.37997 0.00043 -0.00003 0.00165 0.00162 3.38159 R3 3.37997 0.00043 -0.00003 0.00165 0.00162 3.38159 R4 3.24692 -0.00111 0.00000 -0.00664 -0.00672 3.24020 A1 1.50643 0.00007 0.00009 0.00266 0.00281 1.50924 A2 1.50643 0.00007 0.00009 0.00266 0.00281 1.50924 A3 1.78333 -0.00194 0.00007 -0.01378 -0.01373 1.76961 A4 1.50643 0.00004 0.00009 0.00273 0.00281 1.50924 A5 1.50643 0.00004 0.00009 0.00273 0.00281 1.50924 A6 3.01286 0.00013 0.00018 0.00532 0.00562 3.01848 A7 2.98172 0.00043 0.00021 0.00904 0.00915 2.99087 D1 1.49086 0.00023 0.00010 0.00446 0.00457 1.49543 D2 -1.49086 -0.00023 -0.00010 -0.00446 -0.00457 -1.49543 Item Value Threshold Converged? Maximum Force 0.001937 0.000450 NO RMS Force 0.000728 0.000300 NO Maximum Displacement 0.024124 0.001800 NO RMS Displacement 0.011487 0.001200 NO Predicted change in Energy=-2.496145D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 0.000000 -0.109201 -0.063047 2 9 0 0.000000 0.168025 1.629033 3 9 0 1.781004 0.041304 0.023847 4 9 0 -1.781004 0.041304 0.023847 5 9 0 0.000000 1.494796 -0.669002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 F 1.714640 0.000000 3 F 1.789462 2.400969 0.000000 4 F 1.789462 2.400969 3.562007 0.000000 5 F 1.714640 2.653542 2.400969 2.400969 0.000000 Stoichiometry F4Se Framework group C2V[C2(Se),SGV(F2),SGV'(F2)] Deg. of freedom 4 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 34 0 0.000000 0.000000 0.323978 2 9 0 0.000000 1.326771 -0.762148 3 9 0 1.781004 0.000000 0.150189 4 9 0 -1.781004 0.000000 0.150189 5 9 0 0.000000 -1.326771 -0.762148 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1486087 3.3293164 2.6966280 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 90 basis functions, 195 primitive gaussians, 90 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 469.4537940949 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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: 5 ShMem 1 Linda. NBasis= 90 RedAO= T EigKep= 1.28D-03 NBF= 38 10 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 38 10 21 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/254250/Gau-4972.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) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=10588408. 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) = -2798.69007650 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0045 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 34 0.000000000 -0.000997315 -0.000575800 2 9 0.000000000 0.000325145 0.000669502 3 9 0.000357703 -0.000035104 -0.000020267 4 9 -0.000357703 -0.000035104 -0.000020267 5 9 0.000000000 0.000742378 -0.000053168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000997315 RMS 0.000423735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000713263 RMS 0.000369509 Search for a local minimum. Step number 6 out of a maximum of 23 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 2 3 4 5 6 DE= -2.72D-05 DEPred=-2.50D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 1.4270D+00 6.5226D-02 Trust test= 1.09D+00 RLast= 2.17D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.26701 R2 0.02415 0.21032 R3 0.02415 0.01768 0.21032 R4 0.07437 0.02415 0.02415 0.26701 A1 0.01677 -0.00016 -0.00016 0.01677 0.20162 A2 0.01677 -0.00016 -0.00016 0.01677 -0.04838 A3 -0.01907 -0.01535 -0.01535 -0.01907 0.00590 A4 0.01788 -0.00274 -0.00274 0.01788 -0.04563 A5 0.01788 -0.00274 -0.00274 0.01788 -0.04563 A6 -0.00020 -0.01090 -0.01090 -0.00020 0.00733 A7 -0.00386 -0.00943 -0.00943 -0.00386 0.01090 D1 -0.00274 -0.00200 -0.00200 -0.00274 0.00324 D2 0.00274 0.00200 0.00200 0.00274 -0.00324 A2 A3 A4 A5 A6 A2 0.20162 A3 0.00590 0.18528 A4 -0.04563 0.01884 0.20876 A5 -0.04563 0.01884 -0.04124 0.20876 A6 0.00733 0.04377 0.01355 0.01355 0.03142 A7 0.01090 0.05761 0.01956 0.01956 0.03361 D1 0.00324 0.01848 0.00624 0.00624 0.01178 D2 -0.00324 -0.01848 -0.00624 -0.00624 -0.01178 A7 D1 D2 A7 0.05660 D1 0.01752 0.01403 D2 -0.01752 -0.00636 0.01403 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.06108 0.08961 0.12366 0.19264 0.19264 Eigenvalues --- 0.19722 0.25000 0.25174 0.36383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.47375243D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07951 -0.07951 Iteration 1 RMS(Cart)= 0.00455763 RMS(Int)= 0.00000846 Iteration 2 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000589 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000589 ClnCor: largest displacement from symmetrization is 2.83D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.24020 0.00071 -0.00053 0.00199 0.00147 3.24167 R2 3.38159 0.00035 0.00013 0.00104 0.00117 3.38277 R3 3.38159 0.00035 0.00013 0.00104 0.00117 3.38277 R4 3.24020 0.00071 -0.00053 0.00199 0.00147 3.24167 A1 1.50924 0.00003 0.00022 0.00089 0.00111 1.51035 A2 1.50924 0.00003 0.00022 0.00089 0.00111 1.51035 A3 1.76961 -0.00068 -0.00109 -0.00452 -0.00561 1.76400 A4 1.50924 0.00002 0.00022 0.00087 0.00111 1.51035 A5 1.50924 0.00002 0.00022 0.00087 0.00111 1.51035 A6 3.01848 0.00005 0.00045 0.00178 0.00222 3.02069 A7 2.99087 0.00016 0.00073 0.00284 0.00357 2.99444 D1 1.49543 0.00008 0.00036 0.00144 0.00179 1.49722 D2 -1.49543 -0.00008 -0.00036 -0.00144 -0.00179 -1.49722 Item Value Threshold Converged? Maximum Force 0.000713 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.008840 0.001800 NO RMS Displacement 0.004561 0.001200 NO Predicted change in Energy=-3.908081D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 0.000000 -0.109395 -0.063159 2 9 0 0.000000 0.172703 1.628905 3 9 0 1.781978 0.037951 0.021911 4 9 0 -1.781978 0.037951 0.021911 5 9 0 0.000000 1.497025 -0.664887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 F 1.715418 0.000000 3 F 1.790082 2.403338 0.000000 4 F 1.790082 2.403338 3.563957 0.000000 5 F 1.715418 2.648643 2.403338 2.403338 0.000000 Stoichiometry F4Se Framework group C2V[C2(Se),SGV(F2),SGV'(F2)] Deg. of freedom 4 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 34 0 0.000000 0.000000 0.324123 2 9 0 0.000000 1.324321 -0.766214 3 9 0 1.781978 0.000000 0.153982 4 9 0 -1.781978 0.000000 0.153982 5 9 0 0.000000 -1.324321 -0.766214 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1464772 3.3201433 2.6982810 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 90 basis functions, 195 primitive gaussians, 90 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 469.2583345496 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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: 5 ShMem 1 Linda. NBasis= 90 RedAO= T EigKep= 1.28D-03 NBF= 38 10 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 38 10 21 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/254250/Gau-4972.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) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=10588408. 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) = -2798.69008081 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0045 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 34 0.000000000 -0.000147072 -0.000084912 2 9 0.000000000 0.000031955 0.000093631 3 9 0.000093001 0.000009026 0.000005211 4 9 -0.000093001 0.000009026 0.000005211 5 9 0.000000000 0.000097065 -0.000019142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147072 RMS 0.000066298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097612 RMS 0.000054965 Search for a local minimum. Step number 7 out of a maximum of 23 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 2 3 4 5 6 7 DE= -4.32D-06 DEPred=-3.91D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.21D-03 DXNew= 1.4270D+00 2.4643D-02 Trust test= 1.10D+00 RLast= 8.21D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.25171 R2 0.01424 0.20777 R3 0.01424 0.01513 0.20777 R4 0.05907 0.01424 0.01424 0.25171 A1 0.00581 -0.00768 -0.00768 0.00581 0.19928 A2 0.00581 -0.00768 -0.00768 0.00581 -0.05072 A3 -0.01099 -0.00477 -0.00477 -0.01099 0.01700 A4 0.00724 -0.01046 -0.01046 0.00724 -0.04784 A5 0.00724 -0.01046 -0.01046 0.00724 -0.04784 A6 0.00440 -0.00989 -0.00989 0.00440 0.00776 A7 0.00535 -0.00378 -0.00378 0.00535 0.01080 D1 0.00159 0.00125 0.00125 0.00159 0.00303 D2 -0.00159 -0.00125 -0.00125 -0.00159 -0.00303 A2 A3 A4 A5 A6 A2 0.19928 A3 0.01700 0.17742 A4 -0.04784 0.02978 0.20666 A5 -0.04784 0.02978 -0.04334 0.20666 A6 0.00776 0.03821 0.01379 0.01379 0.03142 A7 0.01080 0.04770 0.01913 0.01913 0.03407 D1 0.00303 0.01392 0.00589 0.00589 0.01214 D2 -0.00303 -0.01392 -0.00589 -0.00589 -0.01214 A7 D1 D2 A7 0.05899 D1 0.01896 0.01487 D2 -0.01896 -0.00720 0.01487 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.06089 0.08913 0.12394 0.19264 0.19264 Eigenvalues --- 0.20581 0.24727 0.25000 0.32112 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-7.32844875D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11905 -0.13636 0.01730 Iteration 1 RMS(Cart)= 0.00029263 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 1.12D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.24167 0.00010 0.00029 -0.00004 0.00026 3.24193 R2 3.38277 0.00009 0.00011 0.00028 0.00040 3.38316 R3 3.38277 0.00009 0.00011 0.00028 0.00040 3.38316 R4 3.24167 0.00010 0.00029 -0.00004 0.00026 3.24193 A1 1.51035 0.00000 0.00008 -0.00004 0.00004 1.51039 A2 1.51035 0.00000 0.00008 -0.00004 0.00004 1.51039 A3 1.76400 -0.00005 -0.00043 0.00010 -0.00033 1.76367 A4 1.51035 0.00000 0.00008 -0.00004 0.00004 1.51039 A5 1.51035 0.00000 0.00008 -0.00004 0.00004 1.51039 A6 3.02069 0.00000 0.00017 -0.00007 0.00009 3.02078 A7 2.99444 0.00000 0.00027 -0.00012 0.00016 2.99460 D1 1.49722 0.00000 0.00013 -0.00005 0.00008 1.49730 D2 -1.49722 0.00000 -0.00013 0.00005 -0.00008 -1.49730 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.000460 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-7.011048D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7154 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.7901 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.7901 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.7154 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 86.5365 -DE/DX = 0.0 ! ! A2 A(2,1,4) 86.5365 -DE/DX = 0.0 ! ! A3 A(2,1,5) 101.0696 -DE/DX = -0.0001 ! ! A4 A(3,1,5) 86.5365 -DE/DX = 0.0 ! ! A5 A(4,1,5) 86.5365 -DE/DX = 0.0 ! ! A6 L(3,1,4,2,-1) 173.073 -DE/DX = 0.0 ! ! A7 L(3,1,4,2,-2) 171.5687 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 85.7843 -DE/DX = 0.0 ! ! D2 D(2,1,5,4) -85.7843 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 0.000000 -0.109395 -0.063159 2 9 0 0.000000 0.172703 1.628905 3 9 0 1.781978 0.037951 0.021911 4 9 0 -1.781978 0.037951 0.021911 5 9 0 0.000000 1.497025 -0.664887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 F 1.715418 0.000000 3 F 1.790082 2.403338 0.000000 4 F 1.790082 2.403338 3.563957 0.000000 5 F 1.715418 2.648643 2.403338 2.403338 0.000000 Stoichiometry F4Se Framework group C2V[C2(Se),SGV(F2),SGV'(F2)] Deg. of freedom 4 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 34 0 0.000000 0.000000 0.324123 2 9 0 0.000000 1.324321 -0.766214 3 9 0 1.781978 0.000000 0.153982 4 9 0 -1.781978 0.000000 0.153982 5 9 0 0.000000 -1.324321 -0.766214 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1464772 3.3201433 2.6982810 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -454.09440 -57.67771 -52.36357 -52.36288 -52.36079 Alpha occ. eigenvalues -- -24.75144 -24.75144 -24.68773 -24.68773 -7.92908 Alpha occ. eigenvalues -- -5.97124 -5.96917 -5.96380 -2.32768 -2.32605 Alpha occ. eigenvalues -- -2.32366 -2.32026 -2.31991 -1.27049 -1.22551 Alpha occ. eigenvalues -- -1.16959 -1.15872 -0.76669 -0.57322 -0.55588 Alpha occ. eigenvalues -- -0.54132 -0.47837 -0.46594 -0.45474 -0.45428 Alpha occ. eigenvalues -- -0.41055 -0.40531 -0.39710 -0.39122 -0.34569 Alpha virt. eigenvalues -- -0.09194 -0.03847 0.02806 0.22636 0.34944 Alpha virt. eigenvalues -- 0.34952 0.35225 0.42894 0.43004 0.46585 Alpha virt. eigenvalues -- 0.62751 0.72799 1.10296 1.11382 1.11680 Alpha virt. eigenvalues -- 1.13864 1.15075 1.19179 1.20082 1.21992 Alpha virt. eigenvalues -- 1.30048 1.33688 1.34248 1.39537 1.40751 Alpha virt. eigenvalues -- 1.53824 1.55030 1.75060 1.75542 1.75592 Alpha virt. eigenvalues -- 1.75996 1.77476 1.78174 1.80394 1.83378 Alpha virt. eigenvalues -- 1.84325 1.84422 1.88593 1.91820 1.92914 Alpha virt. eigenvalues -- 1.93484 1.95524 2.08781 2.11992 2.20314 Alpha virt. eigenvalues -- 2.36123 2.48097 2.50440 2.94206 3.95140 Alpha virt. eigenvalues -- 3.97476 4.19709 4.72972 7.83846 71.69972 Condensed to atoms (all electrons): 1 2 3 4 5 1 Se 31.910591 0.175139 0.180028 0.180028 0.175139 2 F 0.175139 9.174040 -0.016844 -0.016844 -0.005932 3 F 0.180028 -0.016844 9.233519 0.000119 -0.016844 4 F 0.180028 -0.016844 0.000119 9.233519 -0.016844 5 F 0.175139 -0.005932 -0.016844 -0.016844 9.174040 Mulliken charges: 1 1 Se 1.379076 2 F -0.309559 3 F -0.379979 4 F -0.379979 5 F -0.309559 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Se 1.379076 2 F -0.309559 3 F -0.379979 4 F -0.379979 5 F -0.309559 Electronic spatial extent (au): = 453.3870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.7213 Tot= 1.7213 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6014 YY= -36.2812 ZZ= -34.8006 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7070 YY= 1.6132 ZZ= 3.0938 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.0141 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7135 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.9026 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -229.2712 YYYY= -125.1071 ZZZZ= -69.5060 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.2568 XXZZ= -46.5735 YYZZ= -31.7940 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.692583345496D+02 E-N=-7.616013750749D+03 KE= 2.786029100702D+03 Symmetry A1 KE= 1.919372882051D+03 Symmetry A2 KE= 5.118695597213D+01 Symmetry B1 KE= 4.075469825004D+02 Symmetry B2 KE= 4.079222801789D+02 B after Tr= 0.000000 0.071861 0.041489 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: Se F,1,B1 F,1,B2,2,A1 F,1,B3,2,A2,3,D1,0 F,1,B4,2,A3,3,D2,0 Variables: B1=1.71541846 B2=1.79008224 B3=1.79008224 B4=1.71541846 A1=86.53652211 A2=86.53652211 A3=101.06957743 D1=-171.56865956 D2=-85.78432978 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\F4Se1\BESSELMAN\12-Apr-2018\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\F4Se\\0,1\Se,0.,-0.10 93950274,-0.0631592485\F,0.,0.1727033516,1.6289048782\F,1.7819782899,0 .0379510022,0.0219110213\F,-1.7819782899,0.0379510022,0.0219110213\F,0 .,1.4970246807,-0.6648869493\\Version=EM64L-G09RevD.01\State=1-A1\HF=- 2798.6900808\RMSD=3.076e-09\RMSF=6.630e-05\Dipole=0.,-0.5864779,-0.338 6032\Quadrupole=-3.4995433,2.0249741,1.4745692,0.,0.,0.4766646\PG=C02V [C2(Se1),SGV(F2),SGV'(F2)]\\@ HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 2 minutes 38.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 21:16:45 2018. 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-13362/254250/Gau-4972.chk" ---- F4Se ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Se,0,0.,-0.1093950274,-0.0631592485 F,0,0.,0.1727033516,1.6289048782 F,0,1.7819782899,0.0379510022,0.0219110213 F,0,-1.7819782899,0.0379510022,0.0219110213 F,0,0.,1.4970246807,-0.6648869493 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7154 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7901 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.7901 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.7154 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 86.5365 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 86.5365 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 101.0696 calculate D2E/DX2 analytically ! ! A4 A(3,1,5) 86.5365 calculate D2E/DX2 analytically ! ! A5 A(4,1,5) 86.5365 calculate D2E/DX2 analytically ! ! A6 L(3,1,4,2,-1) 173.073 calculate D2E/DX2 analytically ! ! A7 L(3,1,4,2,-2) 171.5687 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,3) 85.7843 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,4) -85.7843 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 34 0 0.000000 -0.109395 -0.063159 2 9 0 0.000000 0.172703 1.628905 3 9 0 1.781978 0.037951 0.021911 4 9 0 -1.781978 0.037951 0.021911 5 9 0 0.000000 1.497025 -0.664887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Se 0.000000 2 F 1.715418 0.000000 3 F 1.790082 2.403338 0.000000 4 F 1.790082 2.403338 3.563957 0.000000 5 F 1.715418 2.648643 2.403338 2.403338 0.000000 Stoichiometry F4Se Framework group C2V[C2(Se),SGV(F2),SGV'(F2)] Deg. of freedom 4 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 34 0 0.000000 0.000000 0.324123 2 9 0 0.000000 1.324321 -0.766214 3 9 0 1.781978 0.000000 0.153982 4 9 0 -1.781978 0.000000 0.153982 5 9 0 0.000000 -1.324321 -0.766214 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1464772 3.3201433 2.6982810 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 90 basis functions, 195 primitive gaussians, 90 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 469.2583345496 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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: 5 ShMem 1 Linda. NBasis= 90 RedAO= T EigKep= 1.28D-03 NBF= 38 10 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 38 10 21 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/254250/Gau-4972.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) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=10588408. 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) = -2798.69008081 A.U. after 1 cycles NFock= 1 Conv=0.30D-09 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 90 NBasis= 90 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 90 NOA= 35 NOB= 35 NVA= 55 NVB= 55 **** Warning!!: The largest alpha MO coefficient is 0.20762905D+02 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Estimated number of processors is: 11 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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=11111 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=10545806. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.60D-14 8.33D-09 XBig12= 3.14D+01 3.94D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.60D-14 8.33D-09 XBig12= 6.44D+00 5.83D-01. 12 vectors produced by pass 2 Test12= 1.60D-14 8.33D-09 XBig12= 1.01D-01 8.16D-02. 12 vectors produced by pass 3 Test12= 1.60D-14 8.33D-09 XBig12= 3.20D-03 1.35D-02. 12 vectors produced by pass 4 Test12= 1.60D-14 8.33D-09 XBig12= 2.32D-05 1.10D-03. 12 vectors produced by pass 5 Test12= 1.60D-14 8.33D-09 XBig12= 1.32D-07 7.60D-05. 8 vectors produced by pass 6 Test12= 1.60D-14 8.33D-09 XBig12= 2.38D-10 4.03D-06. 3 vectors produced by pass 7 Test12= 1.60D-14 8.33D-09 XBig12= 4.18D-13 1.73D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 83 with 12 vectors. Isotropic polarizability for W= 0.000000 25.92 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) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -454.09440 -57.67771 -52.36357 -52.36288 -52.36079 Alpha occ. eigenvalues -- -24.75144 -24.75144 -24.68773 -24.68773 -7.92908 Alpha occ. eigenvalues -- -5.97124 -5.96917 -5.96380 -2.32768 -2.32605 Alpha occ. eigenvalues -- -2.32366 -2.32026 -2.31991 -1.27049 -1.22551 Alpha occ. eigenvalues -- -1.16959 -1.15872 -0.76669 -0.57322 -0.55588 Alpha occ. eigenvalues -- -0.54132 -0.47837 -0.46594 -0.45474 -0.45428 Alpha occ. eigenvalues -- -0.41055 -0.40531 -0.39710 -0.39122 -0.34569 Alpha virt. eigenvalues -- -0.09194 -0.03847 0.02806 0.22636 0.34944 Alpha virt. eigenvalues -- 0.34952 0.35225 0.42894 0.43004 0.46585 Alpha virt. eigenvalues -- 0.62751 0.72799 1.10296 1.11382 1.11680 Alpha virt. eigenvalues -- 1.13864 1.15075 1.19179 1.20082 1.21992 Alpha virt. eigenvalues -- 1.30048 1.33688 1.34248 1.39537 1.40751 Alpha virt. eigenvalues -- 1.53824 1.55030 1.75060 1.75542 1.75592 Alpha virt. eigenvalues -- 1.75996 1.77476 1.78174 1.80394 1.83378 Alpha virt. eigenvalues -- 1.84325 1.84422 1.88593 1.91820 1.92914 Alpha virt. eigenvalues -- 1.93484 1.95524 2.08781 2.11992 2.20314 Alpha virt. eigenvalues -- 2.36123 2.48097 2.50440 2.94206 3.95140 Alpha virt. eigenvalues -- 3.97476 4.19709 4.72972 7.83846 71.69972 Condensed to atoms (all electrons): 1 2 3 4 5 1 Se 31.910591 0.175139 0.180028 0.180028 0.175139 2 F 0.175139 9.174040 -0.016844 -0.016844 -0.005932 3 F 0.180028 -0.016844 9.233519 0.000119 -0.016844 4 F 0.180028 -0.016844 0.000119 9.233519 -0.016844 5 F 0.175139 -0.005932 -0.016844 -0.016844 9.174040 Mulliken charges: 1 1 Se 1.379076 2 F -0.309559 3 F -0.379979 4 F -0.379979 5 F -0.309559 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Se 1.379076 2 F -0.309559 3 F -0.379979 4 F -0.379979 5 F -0.309559 APT charges: 1 1 Se 2.188870 2 F -0.476087 3 F -0.618347 4 F -0.618347 5 F -0.476087 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Se 2.188870 2 F -0.476087 3 F -0.618347 4 F -0.618347 5 F -0.476087 Electronic spatial extent (au): = 453.3870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.7213 Tot= 1.7213 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6014 YY= -36.2812 ZZ= -34.8006 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7070 YY= 1.6132 ZZ= 3.0938 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.0141 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7135 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.9026 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -229.2712 YYYY= -125.1071 ZZZZ= -69.5060 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.2568 XXZZ= -46.5735 YYZZ= -31.7940 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.692583345496D+02 E-N=-7.616013750169D+03 KE= 2.786029100428D+03 Symmetry A1 KE= 1.919372881923D+03 Symmetry A2 KE= 5.118695594414D+01 Symmetry B1 KE= 4.075469824424D+02 Symmetry B2 KE= 4.079222801185D+02 Exact polarizability: 31.809 0.000 25.317 0.000 0.000 20.628 Approx polarizability: 55.499 0.000 43.600 0.000 0.000 31.282 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 5 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: 5 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -32.8890 -30.8873 -0.0200 -0.0189 -0.0188 32.2211 Low frequencies --- 148.9650 234.4797 342.9311 Diagonal vibrational polarizability: 19.6890037 9.8593497 9.0488847 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 A1 B2 A1 Frequencies -- 148.9650 234.4792 342.9311 Red. masses -- 19.0508 22.2569 24.3938 Frc consts -- 0.2491 0.7210 1.6902 IR Inten -- 0.8660 11.3083 24.3880 Atom AN X Y Z X Y Z X Y Z 1 34 0.00 0.00 0.03 0.00 0.23 0.00 0.00 0.00 0.30 2 9 0.00 0.34 0.40 0.00 0.18 -0.06 0.00 -0.46 -0.19 3 9 -0.07 0.00 -0.46 0.00 -0.66 0.00 -0.13 0.00 -0.44 4 9 0.07 0.00 -0.46 0.00 -0.66 0.00 0.13 0.00 -0.44 5 9 0.00 -0.34 0.40 0.00 0.18 0.06 0.00 0.46 -0.19 4 5 6 A2 B1 A1 Frequencies -- 347.1426 381.8186 597.7208 Red. masses -- 18.9984 20.5751 19.0021 Frc consts -- 1.3489 1.7673 3.9999 IR Inten -- 0.0000 10.1544 0.4203 Atom AN X Y Z X Y Z X Y Z 1 34 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 -0.01 2 9 0.57 0.00 0.00 0.57 0.00 0.00 0.00 -0.15 0.12 3 9 0.00 0.42 0.00 -0.23 0.00 -0.33 0.67 0.00 -0.11 4 9 0.00 -0.42 0.00 -0.23 0.00 0.33 -0.67 0.00 -0.11 5 9 -0.57 0.00 0.00 0.57 0.00 0.00 0.00 0.15 0.12 7 8 9 B1 B2 A1 Frequencies -- 651.5292 740.4944 745.1743 Red. masses -- 25.5749 22.7963 22.2834 Frc consts -- 6.3963 7.3648 7.2903 IR Inten -- 281.0023 88.1104 49.2372 Atom AN X Y Z X Y Z X Y Z 1 34 0.33 0.00 0.00 0.00 0.25 0.00 0.00 0.00 0.23 2 9 -0.03 0.00 0.00 0.00 -0.53 0.43 0.00 0.48 -0.45 3 9 -0.66 0.00 0.08 0.00 0.00 0.00 0.19 0.00 -0.04 4 9 -0.66 0.00 -0.08 0.00 0.00 0.00 -0.19 0.00 -0.04 5 9 -0.03 0.00 0.00 0.00 -0.53 -0.43 0.00 -0.48 -0.45 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 34 and mass 79.91652 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 9 and mass 18.99840 Molecular mass: 155.91013 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 350.675060 543.573294 668.848504 X 1.000000 0.000000 0.000000 Y 0.000000 1.000000 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24699 0.15934 0.12950 Rotational constants (GHZ): 5.14648 3.32014 2.69828 Zero-point vibrational energy 25063.3 (Joules/Mol) 5.99027 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 214.33 337.36 493.40 499.46 549.35 (Kelvin) 859.99 937.40 1065.40 1072.14 Zero-point correction= 0.009546 (Hartree/Particle) Thermal correction to Energy= 0.015082 Thermal correction to Enthalpy= 0.016026 Thermal correction to Gibbs Free Energy= -0.019748 Sum of electronic and zero-point Energies= -2798.680535 Sum of electronic and thermal Energies= -2798.674999 Sum of electronic and thermal Enthalpies= -2798.674055 Sum of electronic and thermal Free Energies= -2798.709829 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 9.464 17.794 75.292 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.042 Rotational 0.889 2.981 24.970 Vibrational 7.686 11.832 9.280 Vibration 1 0.618 1.904 2.685 Vibration 2 0.654 1.788 1.844 Vibration 3 0.722 1.590 1.198 Vibration 4 0.725 1.581 1.179 Vibration 5 0.751 1.509 1.032 Vibration 6 0.956 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.121150D+10 9.083323 20.915123 Total V=0 0.298000D+14 13.474216 31.025529 Vib (Bot) 0.247739D-03 -3.606006 -8.303135 Vib (Bot) 1 0.136159D+01 0.134047 0.308653 Vib (Bot) 2 0.838323D+00 -0.076589 -0.176352 Vib (Bot) 3 0.540459D+00 -0.267238 -0.615337 Vib (Bot) 4 0.532464D+00 -0.273710 -0.630241 Vib (Bot) 5 0.472935D+00 -0.325199 -0.748797 Vib (Bot) 6 0.250401D+00 -0.601364 -1.384693 Vib (V=0) 0.609379D+01 0.784888 1.807271 Vib (V=0) 1 0.195049D+01 0.290144 0.668082 Vib (V=0) 2 0.147611D+01 0.169118 0.389408 Vib (V=0) 3 0.123627D+01 0.092114 0.212100 Vib (V=0) 4 0.123042D+01 0.090054 0.207358 Vib (V=0) 5 0.118824D+01 0.074902 0.172469 Vib (V=0) 6 0.105920D+01 0.024976 0.057510 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.765185D+08 7.883767 18.153044 Rotational 0.639090D+05 4.805562 11.065215 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 34 0.000000000 -0.000147070 -0.000084911 2 9 0.000000000 0.000031955 0.000093629 3 9 0.000093000 0.000009026 0.000005211 4 9 -0.000093000 0.000009026 0.000005211 5 9 0.000000000 0.000097063 -0.000019141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147070 RMS 0.000066297 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097609 RMS 0.000054965 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. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.31575 R2 0.01068 0.23608 R3 0.01068 0.02667 0.23608 R4 0.00632 0.01068 0.01068 0.31575 A1 0.00557 0.00122 -0.00756 -0.00082 0.05170 A2 0.00557 -0.00756 0.00122 -0.00082 -0.02788 A3 -0.00910 -0.00027 -0.00027 -0.00775 0.01754 A4 -0.00098 0.00523 -0.01411 0.00721 -0.01763 A5 -0.00098 -0.01411 0.00523 0.00721 0.01814 A6 0.01115 -0.00634 -0.00634 -0.00164 0.02382 A7 0.00159 -0.01030 -0.01030 0.01557 0.00267 D1 0.00618 0.00232 -0.01054 0.00119 0.04797 D2 -0.00618 0.01054 -0.00232 -0.00119 0.02617 A2 A3 A4 A5 A6 A2 0.05170 A3 0.01754 0.17897 A4 0.01814 0.03243 0.17383 A5 -0.01763 0.03243 -0.12845 0.17383 A6 0.02382 0.03508 0.00051 0.00051 0.04764 A7 0.00267 0.04643 0.04160 0.04160 0.00534 D1 -0.02617 0.01099 0.01443 -0.00967 0.02180 D2 -0.04797 -0.01099 0.00967 -0.01443 -0.02180 A7 D1 D2 A7 0.07911 D1 0.00759 0.05108 D2 -0.00759 0.02950 0.05108 ITU= 0 Eigenvalues --- 0.06231 0.09396 0.14922 0.21052 0.22979 Eigenvalues --- 0.26373 0.31100 0.31210 0.32995 Angle between quadratic step and forces= 25.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029799 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.09D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.24167 0.00010 0.00000 0.00026 0.00026 3.24193 R2 3.38277 0.00009 0.00000 0.00035 0.00035 3.38311 R3 3.38277 0.00009 0.00000 0.00035 0.00035 3.38311 R4 3.24167 0.00010 0.00000 0.00026 0.00026 3.24193 A1 1.51035 0.00000 0.00000 0.00005 0.00005 1.51039 A2 1.51035 0.00000 0.00000 0.00005 0.00005 1.51039 A3 1.76400 -0.00005 0.00000 -0.00036 -0.00036 1.76364 A4 1.51035 0.00000 0.00000 0.00005 0.00005 1.51039 A5 1.51035 0.00000 0.00000 0.00005 0.00005 1.51039 A6 3.02069 0.00000 0.00000 0.00009 0.00009 3.02078 A7 2.99444 0.00000 0.00000 0.00016 0.00016 2.99460 D1 1.49722 0.00000 0.00000 0.00008 0.00008 1.49730 D2 -1.49722 0.00000 0.00000 -0.00008 -0.00008 -1.49730 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.000498 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-6.698824D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7154 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.7901 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.7901 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.7154 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 86.5365 -DE/DX = 0.0 ! ! A2 A(2,1,4) 86.5365 -DE/DX = 0.0 ! ! A3 A(2,1,5) 101.0696 -DE/DX = -0.0001 ! ! A4 A(3,1,5) 86.5365 -DE/DX = 0.0 ! ! A5 A(4,1,5) 86.5365 -DE/DX = 0.0 ! ! A6 L(3,1,4,2,-1) 173.073 -DE/DX = 0.0 ! ! A7 L(3,1,4,2,-2) 171.5687 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 85.7843 -DE/DX = 0.0 ! ! D2 D(2,1,5,4) -85.7843 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\F4Se1\BESSELMAN\12-Apr-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\F4Se\\0,1\Se,0.,-0.1093950274,-0.0631592485\F,0.,0.1727033516,1.628 9048782\F,1.7819782899,0.0379510022,0.0219110213\F,-1.7819782899,0.037 9510022,0.0219110213\F,0.,1.4970246807,-0.6648869493\\Version=EM64L-G0 9RevD.01\State=1-A1\HF=-2798.6900808\RMSD=2.951e-10\RMSF=6.630e-05\Zer oPoint=0.0095461\Thermal=0.0150817\Dipole=0.,-0.5864778,-0.3386031\Dip oleDeriv=3.134603,0.,0.,0.,1.6900698,-0.0449174,0.,-0.0449173,1.741935 9,-0.3369886,0.,0.,0.,-0.2462137,-0.1923166,0.,-0.0035559,-0.8450602,- 1.2303129,-0.0186694,-0.0107788,-0.1933606,-0.3318461,-0.0337432,-0.11 16368,-0.0337432,-0.2928828,-1.2303129,0.0186694,0.0107788,0.1933606,- 0.3318461,-0.0337432,0.1116368,-0.0337432,-0.2928828,-0.3369885,0.,0., 0.,-0.7801638,0.3047204,0.,0.1159597,-0.3111101\Polar=31.8091032,0.,21 .8005256,0.,-2.0300599,24.1446369\PG=C02V [C2(Se1),SGV(F2),SGV'(F2)]\N Imag=0\\0.47680464,0.,0.41909030,0.,0.01629614,0.40027315,-0.04618222, 0.,0.,0.05937170,0.,-0.04941289,-0.07698229,0.,0.02660837,0.00000001,- 0.05203910,-0.29098376,0.,0.05171746,0.30729453,-0.19222012,-0.0399431 3,-0.02306117,-0.00859970,0.00108625,0.01105450,0.23393352,-0.04093916 ,-0.04160924,-0.01206668,0.00587602,0.00701940,-0.00207880,0.01862961, 0.03100896,-0.02363623,-0.01206668,-0.02767584,0.02725808,0.00477456,- 0.00670847,0.01075581,0.00011223,0.03087938,-0.19222013,0.03994312,0.0 2306118,-0.00859970,-0.00108624,-0.01105451,-0.02451399,-0.01011067,-0 .00583740,0.23393352,0.04093916,-0.04160924,-0.01206667,-0.00587602,0. 00701940,-0.00207880,0.01011067,0.00569008,0.00398829,-0.01862960,0.03 100896,0.02363624,-0.01206668,-0.02767584,-0.02725808,0.00477456,-0.00 670846,0.00583739,0.00398829,0.00108480,-0.01075581,0.00011223,0.03087 938,-0.04618221,0.,0.,0.00400992,0.,0.,-0.00859970,0.02654420,-0.00854 026,-0.00859970,-0.02654420,0.00854026,0.05937170,0.,-0.28645894,0.084 81950,0.,0.00876572,0.00447924,0.01011661,-0.00210920,0.00319160,-0.01 011660,-0.00210920,0.00319160,0.,0.28191163,0.,0.05987631,-0.05393770, 0.,0.01571570,-0.00289384,-0.00458654,0.01004496,0.00242013,0.00458653 ,0.01004496,0.00242013,0.,-0.09568194,0.05199127\\0.,0.00014707,0.0000 8491,0.,-0.00003195,-0.00009363,-0.00009300,-0.00000903,-0.00000521,0. 00009300,-0.00000903,-0.00000521,0.,-0.00009706,0.00001914\\\@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 0 minutes 50.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 21:16:50 2018.