Entering Gaussian System, Link 0=/opt/software/gaussian/g16.c01/g16 Initial command: /opt/software/gaussian/g16.c01/l1.exe "/scratch/ocean/15152849/Gau-193658.inp" -scrdir="/scratch/ocean/15152849/" Entering Link 1 = /opt/software/gaussian/g16.c01/l1.exe PID= 193660. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 29-May-2026 ****************************************** %mem=2Gb %nprocs=8 Will use up to 8 processors via shared memory. ---------------------------------------------------------------------- # opt=calcfc freq=raman blyp/dgdzvp empiricaldispersion=GD3 geom=conne ctivity ---------------------------------------------------------------------- 1/10=4,18=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=27,6=1,11=2,25=1,30=1,71=2,74=402,124=31,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=27,6=1,11=2,25=1,30=1,71=1,74=402,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; ----------- ZrF4_test_2 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Zr -0.46154 0.53846 0. F -2.49154 0.53849 0. F 0.21514 1.4954 1.65749 F 0.21514 1.4954 -1.65749 F 0.2151 -1.37545 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.03 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.03 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.03 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.03 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4713 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) -120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) -120.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 40 0 -0.461538 0.538462 0.000000 2 9 0 -2.491538 0.538487 0.000000 3 9 0 0.215140 1.495404 1.657488 4 9 0 0.215140 1.495404 -1.657488 5 9 0 0.215105 -1.375449 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Zr 0.000000 2 F 2.030000 0.000000 3 F 2.030000 3.314976 0.000000 4 F 2.030000 3.314976 3.314977 0.000000 5 F 2.030000 3.314976 3.314976 3.314976 0.000000 Stoichiometry F4Zr Framework group T[O(Zr),4C3(F)] Deg. of freedom 1 Full point group T NOp 12 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 40 0 0.000000 0.000000 0.000000 2 9 0 -1.172021 1.172021 1.172021 3 9 0 1.172021 -1.172021 1.172021 4 9 0 1.172021 1.172021 -1.172021 5 9 0 -1.172021 -1.172021 -1.172021 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4206906 2.4206906 2.4206906 Standard basis: DGDZVP (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 23 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted cartesian basis functions of B3 symmetry. There are 26 symmetry adapted basis functions of A symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of B3 symmetry. 92 basis functions, 228 primitive gaussians, 99 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 452.9582227505 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 452.9570082911 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 4.88D-02 NBF= 26 22 22 22 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 26 22 22 22 Defaulting to unpruned grid for atomic number 40. ExpMin= 2.94D-02 ExpMax= 1.55D+05 ExpMxC= 2.32D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 40. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (T) (T) (T) (T) (T) (T) (A) (A) (T) (T) (T) (T) (T) (T) (E) (E) (A) (T) (T) (T) (A) (T) (T) (T) (T) (T) (T) (A) (E) (E) (T) (T) (T) (T) (T) (T) Virtual (E) (E) (A) (T) (T) (T) (T) (T) (T) (E) (E) (T) (T) (T) (A) (T) (T) (T) (T) (T) (T) (A) (E) (E) (T) (T) (T) (T) (T) (T) (T) (T) (T) (A) (T) (T) (T) (A) (T) (T) (T) (E) (E) (T) (T) (T) (T) (T) (T) (E) (E) (T) (T) (T) The electronic state of the initial guess is 1-A. Keep J ints in memory in symmetry-blocked form, NReq=16545516. 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. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. SCF Done: E(RB-LYP) = -3940.42524603 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0023 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 92 NBasis= 92 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 92 NOA= 38 NOB= 38 NVA= 54 NVB= 54 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. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. 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 nuclear coordinates. Defaulting to unpruned grid for atomic number 40. Keep J ints in memory in symmetry-blocked form, NReq=16522342. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 6 vectors produced by pass 0 Test12= 2.28D-14 1.11D-08 XBig12= 1.39D-01 1.46D-01. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.28D-14 1.11D-08 XBig12= 2.09D-01 2.36D-01. 6 vectors produced by pass 2 Test12= 2.28D-14 1.11D-08 XBig12= 6.62D-03 2.15D-02. 6 vectors produced by pass 3 Test12= 2.28D-14 1.11D-08 XBig12= 6.32D-05 2.48D-03. 6 vectors produced by pass 4 Test12= 2.28D-14 1.11D-08 XBig12= 1.42D-06 3.00D-04. 6 vectors produced by pass 5 Test12= 2.28D-14 1.11D-08 XBig12= 1.69D-08 2.49D-05. 6 vectors produced by pass 6 Test12= 2.28D-14 1.11D-08 XBig12= 6.32D-11 1.52D-06. 4 vectors produced by pass 7 Test12= 2.28D-14 1.11D-08 XBig12= 5.99D-13 1.67D-07. 1 vectors produced by pass 8 Test12= 2.28D-14 1.11D-08 XBig12= 2.94D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 6.46D-16 Solved reduced A of dimension 47 with 6 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (T) (T) (T) (T) (T) (T) (A) (A) (T) (T) (T) (E) (E) (T) (T) (T) (A) (T) (T) (T) (A) (T) (T) (T) (T) (T) (T) (A) (E) (E) (T) (T) (T) (T) (T) (T) Virtual (E) (E) (T) (T) (T) (A) (T) (T) (T) (E) (E) (T) (T) (T) (A) (T) (T) (T) (T) (T) (T) (A) (E) (E) (T) (T) (T) (T) (T) (T) (T) (T) (T) (A) (T) (T) (T) (A) (E) (E) (T) (T) (T) (T) (T) (T) (T) (T) (T) (E) (E) (T) (T) (T) The electronic state is 1-A. Alpha occ. eigenvalues -- -640.42782 -87.46940 -80.21865 -80.21865 -80.21865 Alpha occ. eigenvalues -- -24.31642 -24.31642 -24.31642 -24.31642 -14.37689 Alpha occ. eigenvalues -- -11.64480 -11.64480 -11.64480 -6.66157 -6.66157 Alpha occ. eigenvalues -- -6.66151 -6.66151 -6.66151 -2.01965 -1.29323 Alpha occ. eigenvalues -- -1.29323 -1.29323 -1.06196 -1.04954 -1.04954 Alpha occ. eigenvalues -- -1.04954 -0.41697 -0.41697 -0.41697 -0.40289 Alpha occ. eigenvalues -- -0.40043 -0.40043 -0.37806 -0.37806 -0.37806 Alpha occ. eigenvalues -- -0.36992 -0.36992 -0.36992 Alpha virt. eigenvalues -- -0.15451 -0.15451 -0.11590 -0.11590 -0.11590 Alpha virt. eigenvalues -- -0.06663 0.03898 0.03898 0.03898 0.06325 Alpha virt. eigenvalues -- 0.06325 0.06819 0.06819 0.06819 0.08942 Alpha virt. eigenvalues -- 0.54394 0.54394 0.54394 0.65596 0.65596 Alpha virt. eigenvalues -- 0.65596 0.74748 0.75754 0.75754 0.77161 Alpha virt. eigenvalues -- 0.77161 0.77161 0.82336 0.82336 0.82336 Alpha virt. eigenvalues -- 1.64663 1.64663 1.64663 1.67013 2.11826 Alpha virt. eigenvalues -- 2.11826 2.11826 2.12287 2.14992 2.14992 Alpha virt. eigenvalues -- 2.15035 2.15035 2.15035 2.15177 2.15177 Alpha virt. eigenvalues -- 2.15177 2.17832 2.17832 2.17832 2.18966 Alpha virt. eigenvalues -- 2.18966 2.38364 2.38364 2.38364 Condensed to atoms (all electrons): 1 2 3 4 5 1 Zr 37.526114 0.213410 0.213410 0.213410 0.213410 2 F 0.213410 9.186153 0.001833 0.001833 0.001833 3 F 0.213410 0.001833 9.186153 0.001833 0.001833 4 F 0.213410 0.001833 0.001833 9.186153 0.001833 5 F 0.213410 0.001833 0.001833 0.001833 9.186153 Mulliken charges: 1 1 Zr 1.620248 2 F -0.405062 3 F -0.405062 4 F -0.405062 5 F -0.405062 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Zr 1.620248 2 F -0.405062 3 F -0.405062 4 F -0.405062 5 F -0.405062 APT charges: 1 1 Zr 1.892560 2 F -0.473140 3 F -0.473140 4 F -0.473140 5 F -0.473140 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Zr 1.892560 2 F -0.473140 3 F -0.473140 4 F -0.473140 5 F -0.473140 Electronic spatial extent (au): = 639.8927 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3702 YY= -49.3702 ZZ= -49.3702 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= -0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 11.6699 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -228.1328 YYYY= -228.1328 ZZZZ= -228.1328 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -83.8487 XXZZ= -83.8487 YYZZ= -83.8487 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.529570082911D+02 E-N=-1.028307155315D+04 KE= 3.931562128883D+03 Symmetry A KE= 2.205051979980D+03 Symmetry B1 KE= 5.755033829676D+02 Symmetry B2 KE= 5.755033829676D+02 Symmetry B3 KE= 5.755033829676D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 76.905 -0.000 76.905 0.000 -0.000 76.905 Calling FoFJK, ICntrl= 100527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 40 0.000000000 -0.000000000 -0.000000000 2 9 0.033393373 -0.000000406 0.000000004 3 9 -0.011131312 -0.015741654 -0.027265575 4 9 -0.011131319 -0.015741649 0.027265575 5 9 -0.011130742 0.031483709 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.033393373 RMS 0.017244264 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033393373 RMS 0.017849509 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.16327 R2 0.00661 0.16327 R3 0.00661 0.00661 0.16327 R4 0.00661 0.00661 0.00661 0.16327 A1 -0.00087 -0.00087 0.00054 0.00119 0.01114 A2 -0.00136 0.00035 -0.00151 0.00252 -0.00418 A3 -0.00266 0.00213 0.00236 -0.00184 -0.00709 A4 0.00035 -0.00136 -0.00151 0.00252 -0.00418 A5 0.00213 -0.00266 0.00236 -0.00184 -0.00709 A6 0.00240 0.00240 -0.00224 -0.00256 0.01141 D1 -0.00168 -0.00168 -0.00119 0.00454 0.00852 D2 0.00138 0.00138 -0.00356 0.00079 -0.00495 D3 -0.00182 0.00320 -0.00178 0.00040 -0.00248 D4 -0.00320 0.00182 0.00178 -0.00040 0.00248 A2 A3 A4 A5 A6 A2 0.02177 A3 -0.01279 0.04250 A4 0.00020 0.01128 0.02177 A5 0.01128 -0.01932 -0.01279 0.04250 A6 -0.01628 -0.01458 -0.01628 -0.01458 0.05030 D1 0.00833 -0.00961 0.00833 -0.00961 -0.00596 D2 0.00605 -0.00551 0.00605 -0.00551 0.00388 D3 0.00887 0.00144 -0.00282 -0.00695 0.00194 D4 0.00282 0.00695 -0.00887 -0.00144 -0.00194 D1 D2 D3 D4 D1 0.02064 D2 0.00134 0.01281 D3 0.00067 0.00641 0.01293 D4 -0.00067 -0.00641 0.00652 0.01293 ITU= 0 Eigenvalues --- 0.02579 0.02936 0.04592 0.07303 0.07367 Eigenvalues --- 0.15712 0.15712 0.15727 0.18310 RFO step: Lambda=-2.17719377D-02 EMin= 2.57860757D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.920 Iteration 1 RMS(Cart)= 0.08017837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.03D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83614 -0.03339 0.00000 -0.15000 -0.15000 3.68614 R2 3.83614 -0.03339 0.00000 -0.15000 -0.15000 3.68614 R3 3.83614 -0.03339 0.00000 -0.15000 -0.15000 3.68614 R4 3.83614 -0.03339 0.00000 -0.15000 -0.15000 3.68614 A1 1.91063 -0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 -0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 -0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 -0.00000 0.00000 0.00000 -0.00000 1.91063 D1 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 D2 -2.09440 0.00000 0.00000 -0.00000 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D4 -2.09440 -0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.033393 0.000450 NO RMS Force 0.017850 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.080178 0.001200 NO Predicted change in Energy=-1.179650D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 40 0 -0.461538 0.538461 -0.000000 2 9 0 -2.412162 0.538485 -0.000000 3 9 0 0.188680 1.457986 1.592677 4 9 0 0.188681 1.457986 -1.592677 5 9 0 0.188647 -1.300612 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Zr 0.000000 2 F 1.950623 0.000000 3 F 1.950623 3.185355 0.000000 4 F 1.950623 3.185355 3.185355 0.000000 5 F 1.950623 3.185355 3.185355 3.185355 0.000000 Stoichiometry F4Zr Framework group TD[O(Zr),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Omega: Change in point group or standard orientation. Old FWG=T [O(Zr1),4C3(F1)] New FWG=TD [O(Zr1),4C3(F1)] Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 40 0 0.000000 0.000000 0.000000 2 9 0 1.126193 1.126193 1.126193 3 9 0 -1.126193 -1.126193 1.126193 4 9 0 1.126193 -1.126193 -1.126193 5 9 0 -1.126193 1.126193 -1.126193 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6217090 2.6217090 2.6217090 Standard basis: DGDZVP (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 23 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted cartesian basis functions of B3 symmetry. There are 26 symmetry adapted basis functions of A symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of B3 symmetry. 92 basis functions, 228 primitive gaussians, 99 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 471.3904196644 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 471.3889325344 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 4.48D-02 NBF= 26 22 22 22 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 26 22 22 22 Defaulting to unpruned grid for atomic number 40. Initial guess from the checkpoint file: "/scratch/ocean/15152849/Gau-193660.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.000000 0.000000 0.707107 Ang= 90.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) ExpMin= 2.94D-02 ExpMax= 1.55D+05 ExpMxC= 2.32D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 40. 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 J ints in memory in symmetry-blocked form, NReq=16545972. 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. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. SCF Done: E(RB-LYP) = -3940.43579625 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 40 0.000000000 -0.000000000 0.000000000 2 9 -0.000445801 0.000000005 -0.000000000 3 9 0.000148603 0.000210151 0.000363995 4 9 0.000148603 0.000210151 -0.000363995 5 9 0.000148595 -0.000420307 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445801 RMS 0.000230211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445801 RMS 0.000238291 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.06D-02 DEPred=-1.18D-02 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.94D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.17389 R2 0.01723 0.17389 R3 0.01723 0.01723 0.17389 R4 0.01723 0.01723 0.01723 0.17389 A1 -0.00087 -0.00087 0.00054 0.00119 0.01114 A2 -0.00136 0.00035 -0.00151 0.00252 -0.00418 A3 -0.00266 0.00213 0.00236 -0.00184 -0.00709 A4 0.00035 -0.00136 -0.00151 0.00252 -0.00418 A5 0.00213 -0.00266 0.00236 -0.00184 -0.00709 A6 0.00240 0.00240 -0.00224 -0.00256 0.01141 D1 -0.00168 -0.00168 -0.00119 0.00454 0.00852 D2 0.00138 0.00138 -0.00356 0.00079 -0.00495 D3 -0.00182 0.00320 -0.00178 0.00040 -0.00248 D4 -0.00320 0.00182 0.00178 -0.00040 0.00248 A2 A3 A4 A5 A6 A2 0.02177 A3 -0.01279 0.04250 A4 0.00020 0.01128 0.02177 A5 0.01128 -0.01932 -0.01279 0.04250 A6 -0.01628 -0.01458 -0.01628 -0.01458 0.05030 D1 0.00833 -0.00961 0.00833 -0.00961 -0.00596 D2 0.00605 -0.00551 0.00605 -0.00551 0.00388 D3 0.00887 0.00144 -0.00282 -0.00695 0.00194 D4 0.00282 0.00695 -0.00887 -0.00144 -0.00194 D1 D2 D3 D4 D1 0.02064 D2 0.00134 0.01281 D3 0.00067 0.00641 0.01293 D4 -0.00067 -0.00641 0.00652 0.01293 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02579 0.02936 0.04592 0.07303 0.07367 Eigenvalues --- 0.15712 0.15712 0.15727 0.22559 RFO step: Lambda= 0.00000000D+00 EMin= 2.57860757D-02 Quartic linear search produced a step of -0.01097. Iteration 1 RMS(Cart)= 0.00087957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.91D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.68614 0.00045 0.00165 0.00000 0.00165 3.68779 R2 3.68614 0.00045 0.00165 0.00000 0.00165 3.68779 R3 3.68614 0.00045 0.00165 -0.00000 0.00165 3.68779 R4 3.68614 0.00045 0.00165 -0.00000 0.00165 3.68779 A1 1.91063 -0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 -0.00000 -0.00000 -0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 -0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 -0.00000 0.00000 0.00000 1.91063 A6 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 D1 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 D2 -2.09440 -0.00000 -0.00000 -0.00000 0.00000 -2.09440 D3 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 D4 -2.09440 -0.00000 0.00000 -0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000238 0.000300 YES Maximum Displacement 0.001646 0.001800 YES RMS Displacement 0.000880 0.001200 YES Predicted change in Energy=-1.712599D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9506 -DE/DX = 0.0004 ! ! R2 R(1,3) 1.9506 -DE/DX = 0.0004 ! ! R3 R(1,4) 1.9506 -DE/DX = 0.0004 ! ! R4 R(1,5) 1.9506 -DE/DX = 0.0004 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 40 0 -0.461538 0.538461 0.000000 2 9 0 -2.412162 0.538485 -0.000000 3 9 0 0.188680 1.457986 1.592677 4 9 0 0.188681 1.457986 -1.592677 5 9 0 0.188647 -1.300612 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Zr 0.000000 2 F 1.950623 0.000000 3 F 1.950623 3.185355 0.000000 4 F 1.950623 3.185355 3.185355 0.000000 5 F 1.950623 3.185355 3.185355 3.185355 0.000000 Stoichiometry F4Zr Framework group TD[O(Zr),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 40 0 0.000000 0.000000 0.000000 2 9 0 1.126193 1.126193 1.126193 3 9 0 -1.126193 -1.126193 1.126193 4 9 0 1.126193 -1.126193 -1.126193 5 9 0 -1.126193 1.126193 -1.126193 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6217090 2.6217090 2.6217090 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -640.39286 -87.43579 -80.18484 -80.18484 -80.18484 Alpha occ. eigenvalues -- -24.31428 -24.31428 -24.31428 -24.31428 -14.34519 Alpha occ. eigenvalues -- -11.61308 -11.61308 -11.61308 -6.62983 -6.62983 Alpha occ. eigenvalues -- -6.62975 -6.62975 -6.62975 -1.99666 -1.28086 Alpha occ. eigenvalues -- -1.28086 -1.28086 -1.06728 -1.04666 -1.04666 Alpha occ. eigenvalues -- -1.04666 -0.42340 -0.42340 -0.42340 -0.41018 Alpha occ. eigenvalues -- -0.41018 -0.40368 -0.38075 -0.38075 -0.38075 Alpha occ. eigenvalues -- -0.37465 -0.37465 -0.37465 Alpha virt. eigenvalues -- -0.12779 -0.12779 -0.08397 -0.08397 -0.08397 Alpha virt. eigenvalues -- -0.05828 0.04877 0.04877 0.04877 0.06420 Alpha virt. eigenvalues -- 0.06420 0.06934 0.06934 0.06934 0.09991 Alpha virt. eigenvalues -- 0.58442 0.58442 0.58442 0.66716 0.66716 Alpha virt. eigenvalues -- 0.66716 0.73335 0.75495 0.75495 0.78313 Alpha virt. eigenvalues -- 0.78313 0.78313 0.81807 0.81807 0.81807 Alpha virt. eigenvalues -- 1.66918 1.66918 1.66918 1.72033 2.10588 Alpha virt. eigenvalues -- 2.10588 2.10588 2.11053 2.14217 2.14217 Alpha virt. eigenvalues -- 2.14275 2.14275 2.14275 2.14447 2.14447 Alpha virt. eigenvalues -- 2.14447 2.18838 2.18838 2.18838 2.20273 Alpha virt. eigenvalues -- 2.20273 2.43606 2.43606 2.43606 Condensed to atoms (all electrons): 1 2 3 4 5 1 Zr 37.619085 0.193786 0.193786 0.193786 0.193786 2 F 0.193786 9.198480 0.003059 0.003059 0.003059 3 F 0.193786 0.003059 9.198480 0.003059 0.003059 4 F 0.193786 0.003059 0.003059 9.198480 0.003059 5 F 0.193786 0.003059 0.003059 0.003059 9.198480 Mulliken charges: 1 1 Zr 1.605772 2 F -0.401443 3 F -0.401443 4 F -0.401443 5 F -0.401443 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Zr 1.605772 2 F -0.401443 3 F -0.401443 4 F -0.401443 5 F -0.401443 Electronic spatial extent (au): = 597.0121 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3568 YY= -48.3568 ZZ= -48.3568 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= -0.0000 ZZ= 0.0000 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= -10.5235 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -211.4250 YYYY= -211.4250 ZZZZ= -211.4250 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -77.3365 XXZZ= -77.3365 YYZZ= -77.3365 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 4.713889325344D+02 E-N=-1.032144848581D+04 KE= 3.932189873000D+03 Symmetry A KE= 2.205218666400D+03 Symmetry B1 KE= 5.756570688667D+02 Symmetry B2 KE= 5.756570688667D+02 Symmetry B3 KE= 5.756570688667D+02 Unable to Open any file for archive entry. 1\1\GINC-C511\FOpt\RBLYP\DGDZVP\F4Zr1\OCEAN\29-May-2026\0\\# opt=calcf c freq=raman blyp/dgdzvp empiricaldispersion=GD3 geom=connectivity\\Zr F4_test_2\\0,1\Zr,-0.4615384363,0.5384614317,0.\F,-2.4121618783,0.5384 851321,-0.0000002226\F,0.1886803684,1.457986369,1.5926773712\F,0.18868 07319,1.457986112,-1.5926773712\F,0.1886470327,-1.3006118862,0.0000002 226\\Version=ES64L-G16RevC.01\State=1-A1\HF=-3940.4357963\RMSD=1.117e- 09\RMSF=2.302e-04\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [ O(Zr1),4C3(F1)]\\@ The archive entry for this job was punched. TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 0 minutes 39.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.2 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 16 at Fri May 29 15:01:44 2026. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RBLYP/DGDZVP Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=27,6=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=402,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=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/ocean/15152849/Gau-193660.chk" ----------- ZrF4_test_2 ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Zr,0,-0.4615384363,0.5384614317,0. F,0,-2.4121618783,0.5384851321,-0.0000002226 F,0,0.1886803684,1.457986369,1.5926773712 F,0,0.1886807319,1.457986112,-1.5926773712 F,0,0.1886470327,-1.3006118862,0.0000002226 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9506 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.9506 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.9506 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.9506 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) -120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) -120.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 40 0 -0.461538 0.538461 0.000000 2 9 0 -2.412162 0.538485 -0.000000 3 9 0 0.188680 1.457986 1.592677 4 9 0 0.188681 1.457986 -1.592677 5 9 0 0.188647 -1.300612 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Zr 0.000000 2 F 1.950623 0.000000 3 F 1.950623 3.185355 0.000000 4 F 1.950623 3.185355 3.185355 0.000000 5 F 1.950623 3.185355 3.185355 3.185355 0.000000 Stoichiometry F4Zr Framework group TD[O(Zr),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 40 0 0.000000 0.000000 0.000000 2 9 0 1.126193 1.126193 1.126193 3 9 0 -1.126193 -1.126193 1.126193 4 9 0 1.126193 -1.126193 -1.126193 5 9 0 -1.126193 1.126193 -1.126193 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6217090 2.6217090 2.6217090 Standard basis: DGDZVP (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 23 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted cartesian basis functions of B3 symmetry. There are 26 symmetry adapted basis functions of A symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of B3 symmetry. 92 basis functions, 228 primitive gaussians, 99 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 471.3904196644 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+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. Nuclear repulsion after empirical dispersion term = 471.3889325344 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 4.48D-02 NBF= 26 22 22 22 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 26 22 22 22 Defaulting to unpruned grid for atomic number 40. Initial guess from the checkpoint file: "/scratch/ocean/15152849/Gau-193660.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) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) Keep J ints in memory in symmetry-blocked form, NReq=16545972. 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. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. SCF Done: E(RB-LYP) = -3940.43579625 A.U. after 1 cycles NFock= 1 Conv=0.30D-09 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 92 NBasis= 92 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 92 NOA= 38 NOB= 38 NVA= 54 NVB= 54 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Defaulting to unpruned grid for atomic number 40. Keep J ints in memory in symmetry-blocked form, NReq=16522205. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 6.84D-14 3.33D-08 XBig12= 4.90D+01 3.41D+00. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. 3 vectors produced by pass 1 Test12= 6.84D-14 3.33D-08 XBig12= 4.06D+01 1.95D+00. 3 vectors produced by pass 2 Test12= 6.84D-14 3.33D-08 XBig12= 3.14D+00 7.26D-01. 3 vectors produced by pass 3 Test12= 6.84D-14 3.33D-08 XBig12= 1.57D-01 1.11D-01. 3 vectors produced by pass 4 Test12= 6.84D-14 3.33D-08 XBig12= 2.48D-03 1.42D-02. 3 vectors produced by pass 5 Test12= 6.84D-14 3.33D-08 XBig12= 1.17D-05 1.11D-03. 3 vectors produced by pass 6 Test12= 6.84D-14 3.33D-08 XBig12= 9.49D-08 1.36D-04. 3 vectors produced by pass 7 Test12= 6.84D-14 3.33D-08 XBig12= 1.36D-09 1.04D-05. 3 vectors produced by pass 8 Test12= 6.84D-14 3.33D-08 XBig12= 1.10D-11 1.13D-06. 3 vectors produced by pass 9 Test12= 6.84D-14 3.33D-08 XBig12= 1.45D-14 4.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 4278 ScalPx= 1.00D+00 Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. 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. Defaulting to unpruned grid for atomic number 40. Keep J ints in memory in symmetry-blocked form, NReq=16522858. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. Will reuse 3 saved solutions. 6 vectors produced by pass 0 Test12= 2.28D-14 1.11D-08 XBig12= 1.48D-01 1.47D-01. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.28D-14 1.11D-08 XBig12= 1.50D-01 1.93D-01. 6 vectors produced by pass 2 Test12= 2.28D-14 1.11D-08 XBig12= 7.04D-03 2.09D-02. 6 vectors produced by pass 3 Test12= 2.28D-14 1.11D-08 XBig12= 5.10D-05 1.82D-03. 6 vectors produced by pass 4 Test12= 2.28D-14 1.11D-08 XBig12= 1.43D-06 3.03D-04. 6 vectors produced by pass 5 Test12= 2.28D-14 1.11D-08 XBig12= 1.75D-08 2.41D-05. 6 vectors produced by pass 6 Test12= 2.28D-14 1.11D-08 XBig12= 8.12D-11 2.16D-06. 4 vectors produced by pass 7 Test12= 2.28D-14 1.11D-08 XBig12= 8.33D-13 1.60D-07. 1 vectors produced by pass 8 Test12= 2.28D-14 1.11D-08 XBig12= 3.00D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 47 with 6 vectors. Isotropic polarizability for W= 0.000000 35.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -640.39286 -87.43579 -80.18484 -80.18484 -80.18484 Alpha occ. eigenvalues -- -24.31428 -24.31428 -24.31428 -24.31428 -14.34519 Alpha occ. eigenvalues -- -11.61308 -11.61308 -11.61308 -6.62983 -6.62983 Alpha occ. eigenvalues -- -6.62975 -6.62975 -6.62975 -1.99666 -1.28086 Alpha occ. eigenvalues -- -1.28086 -1.28086 -1.06728 -1.04666 -1.04666 Alpha occ. eigenvalues -- -1.04666 -0.42340 -0.42340 -0.42340 -0.41018 Alpha occ. eigenvalues -- -0.41018 -0.40368 -0.38075 -0.38075 -0.38075 Alpha occ. eigenvalues -- -0.37465 -0.37465 -0.37465 Alpha virt. eigenvalues -- -0.12779 -0.12779 -0.08397 -0.08397 -0.08397 Alpha virt. eigenvalues -- -0.05828 0.04877 0.04877 0.04877 0.06420 Alpha virt. eigenvalues -- 0.06420 0.06934 0.06934 0.06934 0.09991 Alpha virt. eigenvalues -- 0.58442 0.58442 0.58442 0.66716 0.66716 Alpha virt. eigenvalues -- 0.66716 0.73335 0.75495 0.75495 0.78313 Alpha virt. eigenvalues -- 0.78313 0.78313 0.81807 0.81807 0.81807 Alpha virt. eigenvalues -- 1.66918 1.66918 1.66918 1.72033 2.10588 Alpha virt. eigenvalues -- 2.10588 2.10588 2.11053 2.14217 2.14217 Alpha virt. eigenvalues -- 2.14275 2.14275 2.14275 2.14447 2.14447 Alpha virt. eigenvalues -- 2.14447 2.18838 2.18838 2.18838 2.20273 Alpha virt. eigenvalues -- 2.20273 2.43606 2.43606 2.43606 Condensed to atoms (all electrons): 1 2 3 4 5 1 Zr 37.619085 0.193786 0.193786 0.193786 0.193786 2 F 0.193786 9.198480 0.003059 0.003059 0.003059 3 F 0.193786 0.003059 9.198480 0.003059 0.003059 4 F 0.193786 0.003059 0.003059 9.198480 0.003059 5 F 0.193786 0.003059 0.003059 0.003059 9.198480 Mulliken charges: 1 1 Zr 1.605772 2 F -0.401443 3 F -0.401443 4 F -0.401443 5 F -0.401443 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Zr 1.605772 2 F -0.401443 3 F -0.401443 4 F -0.401443 5 F -0.401443 APT charges: 1 1 Zr 2.580295 2 F -0.645074 3 F -0.645074 4 F -0.645074 5 F -0.645074 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Zr 2.580295 2 F -0.645074 3 F -0.645074 4 F -0.645074 5 F -0.645074 Electronic spatial extent (au): = 597.0121 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3568 YY= -48.3568 ZZ= -48.3568 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0000 YY= -0.0000 ZZ= 0.0000 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= -10.5235 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -211.4250 YYYY= -211.4250 ZZZZ= -211.4250 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -77.3365 XXZZ= -77.3365 YYZZ= -77.3365 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 4.713889325344D+02 E-N=-1.032144848563D+04 KE= 3.932189873190D+03 Symmetry A KE= 2.205218666470D+03 Symmetry B1 KE= 5.756570689066D+02 Symmetry B2 KE= 5.756570689066D+02 Symmetry B3 KE= 5.756570689066D+02 Exact polarizability: 35.252 -0.000 35.252 0.000 -0.000 35.252 Approx polarizability: 66.962 0.000 66.962 0.000 0.000 66.962 Calling FoFJK, ICntrl= 100527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Full mass-weighted force constant matrix: Low frequencies --- -17.2976 -17.2976 -17.2976 -0.0167 -0.0110 -0.0062 Low frequencies --- 155.1158 155.1158 162.5163 Diagonal vibrational polarizability: 33.9555238 33.9555238 33.9555240 Diagonal vibrational hyperpolarizability: -0.0000001 -0.0000000 -0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E E T2 Frequencies -- 155.1158 155.1158 162.5163 Red. masses -- 18.9984 18.9984 22.9266 Frc consts -- 0.2693 0.2693 0.3568 IR Inten -- 0.0000 0.0000 23.4030 Raman Activ -- 2.8989 2.8989 0.6814 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 40 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.24 2 9 0.41 -0.18 -0.23 -0.03 0.37 -0.34 0.27 0.29 -0.28 3 9 -0.41 0.18 -0.23 0.03 -0.37 -0.34 -0.29 -0.27 -0.28 4 9 0.41 0.18 0.23 -0.03 -0.37 0.34 -0.28 0.28 -0.29 5 9 -0.41 -0.18 0.23 0.03 0.37 0.34 0.28 -0.28 -0.27 4 5 6 T2 T2 A1 Frequencies -- 162.5163 162.5163 615.2780 Red. masses -- 22.9266 22.9266 18.9984 Frc consts -- 0.3568 0.3568 4.2375 IR Inten -- 23.4030 23.4030 0.0000 Raman Activ -- 0.6814 0.6814 18.6805 Depolar (P) -- 0.7500 0.7500 -0.0000 Depolar (U) -- 0.8571 0.8571 -0.0000 Atom AN X Y Z X Y Z X Y Z 1 40 0.01 0.24 0.00 0.24 -0.01 -0.00 0.00 -0.00 -0.00 2 9 0.28 -0.27 0.29 -0.29 0.29 0.28 0.29 0.29 0.29 3 9 0.27 -0.27 -0.29 -0.28 0.29 -0.27 -0.29 -0.29 0.29 4 9 -0.29 -0.28 0.27 -0.27 -0.28 -0.29 0.29 -0.29 -0.29 5 9 -0.29 -0.29 -0.28 -0.27 -0.27 0.29 -0.29 0.29 -0.29 7 8 9 T2 T2 T2 Frequencies -- 656.2411 656.2411 656.2411 Red. masses -- 23.4530 23.4530 23.4530 Frc consts -- 5.9508 5.9508 5.9508 IR Inten -- 161.7836 161.7836 161.7836 Raman Activ -- 1.5306 1.5306 1.5306 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 40 0.25 0.01 0.02 -0.02 -0.10 0.23 -0.02 0.23 0.10 2 9 -0.33 -0.31 -0.31 -0.11 -0.10 -0.14 -0.33 -0.36 -0.34 3 9 -0.28 -0.26 0.25 0.38 0.39 -0.40 -0.11 -0.13 0.10 4 9 -0.25 0.23 0.23 0.15 -0.14 -0.17 0.38 -0.40 -0.39 5 9 -0.31 0.28 -0.28 -0.34 0.35 -0.36 0.16 -0.18 0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 40 and mass 89.90430 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: 165.89791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 688.38349 688.38349 688.38349 X 0.75035 0.27409 0.60154 Y 0.63190 -0.56461 -0.53096 Z 0.19411 0.77852 -0.59685 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12582 0.12582 0.12582 Rotational constants (GHZ): 2.62171 2.62171 2.62171 Zero-point vibrational energy 20227.5 (Joules/Mol) 4.83450 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.18 223.18 233.82 233.82 233.82 (Kelvin) 885.25 944.18 944.18 944.18 Zero-point correction= 0.007704 (Hartree/Particle) Thermal correction to Energy= 0.014218 Thermal correction to Enthalpy= 0.015162 Thermal correction to Gibbs Free Energy= -0.021831 Sum of electronic and zero-point Energies= -3940.428092 Sum of electronic and thermal Energies= -3940.421579 Sum of electronic and thermal Enthalpies= -3940.420634 Sum of electronic and thermal Free Energies= -3940.457628 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.922 19.166 77.859 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.227 Rotational 0.889 2.981 22.342 Vibrational 7.144 13.205 14.289 Vibration 1 0.620 1.897 2.609 Vibration 2 0.620 1.897 2.609 Vibration 3 0.623 1.888 2.520 Vibration 4 0.623 1.888 2.520 Vibration 5 0.623 1.888 2.520 Vibration 6 0.975 1.000 0.424 Q Log10(Q) Ln(Q) Total Bot 0.110072D+11 10.041676 23.121814 Total V=0 0.384937D+14 13.585390 31.281516 Vib (Bot) 0.769221D-02 -2.113949 -4.867548 Vib (Bot) 1 0.130525D+01 0.115693 0.266393 Vib (Bot) 2 0.130525D+01 0.115693 0.266393 Vib (Bot) 3 0.124300D+01 0.094471 0.217528 Vib (Bot) 4 0.124300D+01 0.094471 0.217528 Vib (Bot) 5 0.124300D+01 0.094471 0.217528 Vib (Bot) 6 0.238865D+00 -0.621847 -1.431855 Vib (V=0) 0.269007D+02 1.429764 3.292154 Vib (V=0) 1 0.189774D+01 0.278236 0.640663 Vib (V=0) 2 0.189774D+01 0.278236 0.640663 Vib (V=0) 3 0.183979D+01 0.264769 0.609654 Vib (V=0) 4 0.183979D+01 0.264769 0.609654 Vib (V=0) 5 0.183979D+01 0.264769 0.609654 Vib (V=0) 6 0.105413D+01 0.022893 0.052713 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.839876D+08 7.924215 18.246180 Rotational 0.170377D+05 4.231410 9.743182 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 40 0.000000000 -0.000000000 0.000000000 2 9 -0.000445801 0.000000005 -0.000000000 3 9 0.000148603 0.000210151 0.000363995 4 9 0.000148603 0.000210151 -0.000363995 5 9 0.000148595 -0.000420307 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445801 RMS 0.000230211 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000445801 RMS 0.000238291 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 0.24527 R2 0.00897 0.24527 R3 0.00897 0.00897 0.24527 R4 0.00897 0.00897 0.00897 0.24527 A1 -0.00113 -0.00113 0.00071 0.00155 0.01222 A2 -0.00177 0.00046 -0.00197 0.00329 -0.00470 A3 -0.00347 0.00278 0.00308 -0.00240 -0.00782 A4 0.00046 -0.00177 -0.00197 0.00329 -0.00470 A5 0.00278 -0.00347 0.00308 -0.00240 -0.00782 A6 0.00313 0.00313 -0.00292 -0.00334 0.01282 D1 -0.00219 -0.00219 -0.00155 0.00593 0.00922 D2 0.00181 0.00181 -0.00464 0.00103 -0.00538 D3 -0.00238 0.00418 -0.00232 0.00052 -0.00269 D4 -0.00418 0.00238 0.00232 -0.00052 0.00269 A2 A3 A4 A5 A6 A2 0.02378 A3 -0.01403 0.04642 A4 0.00002 0.01276 0.02378 A5 0.01276 -0.02128 -0.01403 0.04642 A6 -0.01784 -0.01605 -0.01784 -0.01605 0.05496 D1 0.00882 -0.01036 0.00882 -0.01036 -0.00615 D2 0.00652 -0.00581 0.00652 -0.00581 0.00396 D3 0.00961 0.00142 -0.00308 -0.00723 0.00198 D4 0.00308 0.00723 -0.00961 -0.00142 -0.00198 D1 D2 D3 D4 D1 0.02209 D2 0.00140 0.01371 D3 0.00070 0.00686 0.01385 D4 -0.00070 -0.00686 0.00699 0.01385 ITU= 0 Eigenvalues --- 0.02772 0.03152 0.04911 0.08032 0.08090 Eigenvalues --- 0.23676 0.23677 0.23692 0.27218 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00087550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.64D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.68614 0.00045 0.00000 0.00164 0.00164 3.68778 R2 3.68614 0.00045 0.00000 0.00164 0.00164 3.68778 R3 3.68614 0.00045 0.00000 0.00164 0.00164 3.68778 R4 3.68614 0.00045 0.00000 0.00164 0.00164 3.68778 A1 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 -0.00000 1.91063 A3 1.91063 0.00000 0.00000 -0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 -0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 D1 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D4 -2.09440 -0.00000 0.00000 0.00000 -0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000238 0.000300 YES Maximum Displacement 0.001638 0.001800 YES RMS Displacement 0.000875 0.001200 YES Predicted change in Energy=-1.460364D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9506 -DE/DX = 0.0004 ! ! R2 R(1,3) 1.9506 -DE/DX = 0.0004 ! ! R3 R(1,4) 1.9506 -DE/DX = 0.0004 ! ! R4 R(1,5) 1.9506 -DE/DX = 0.0004 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.352523D+02 0.522385D+01 0.581232D+01 aniso 0.000000D+00 0.000000D+00 0.000000D+00 xx 0.352523D+02 0.522385D+01 0.581232D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.352523D+02 0.522385D+01 0.581232D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.352523D+02 0.522385D+01 0.581232D+01 First dipole hyperpolarizability, Beta (input orientation). ||, _|_ parallel and perpendicular components, (z) with respect to z axis, vector components x,y,z. Values do not include the 1/n! factor of 1/2. (esu units = statvolt**-1 cm**4 , SI units = C**3 m**3 J**-2) Beta(0;0,0): (au) (10**-30 esu) (10**-50 SI) || (z) 0.000000D+00 0.000000D+00 0.000000D+00 _|_(z) 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 || 0.000000D+00 0.000000D+00 0.000000D+00 xxx 0.115180D+03 0.995067D+00 0.369309D+00 xxy -0.279891D-02 -0.241804D-04 -0.897431D-05 yxy -0.575891D+02 -0.497525D+00 -0.184651D+00 yyy 0.814468D+02 0.703637D+00 0.261148D+00 xxz 0.262850D-04 0.227082D-06 0.842791D-07 yxz 0.000000D+00 0.000000D+00 0.000000D+00 yyz -0.262850D-04 -0.227082D-06 -0.842791D-07 zxz -0.575911D+02 -0.497542D+00 -0.184658D+00 zyz -0.814440D+02 -0.703612D+00 -0.261139D+00 zzz 0.000000D+00 0.000000D+00 0.000000D+00 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-C511\Freq\RBLYP\DGDZVP\F4Zr1\OCEAN\29-May-2026\0\\#N Geom=All Check Guess=TCheck SCRF=Check GenChk RBLYP/DGDZVP Freq\\ZrF4_test_2\\0 ,1\Zr,-0.4615384363,0.5384614317,0.\F,-2.4121618783,0.5384851321,-0.00 00002226\F,0.1886803684,1.457986369,1.5926773712\F,0.1886807319,1.4579 86112,-1.5926773712\F,0.1886470327,-1.3006118862,0.0000002226\\Version =ES64L-G16RevC.01\State=1-A1\HF=-3940.4357963\RMSD=3.032e-10\RMSF=2.30 2e-04\ZeroPoint=0.0077043\Thermal=0.0142177\ETot=-3940.4215786\HTot=-3 940.4206344\GTot=-3940.4576275\Dipole=0.,0.,0.\DipoleDeriv=2.5802952,0 .,0.,0.,2.5802952,0.,0.,0.,2.5802952,-1.1634774,0.0000094,0.,0.0000094 ,-0.385872,0.,0.,0.,-0.385872,-0.4722755,-0.1221899,-0.2116409,-0.1221 899,-0.5586703,-0.2992979,-0.2116409,-0.2992979,-0.9042756,-0.4722756, -0.12219,0.2116411,-0.12219,-0.5586702,0.2992978,0.2116411,0.2992978,- 0.9042756,-0.4722667,0.2443704,0.,0.2443704,-1.0770827,0.,0.,0.,-0.385 872\Polar=35.2523116,0.,35.2523116,0.,0.,35.2523116\PolarDeriv=1.89752 45,-0.0000461,-0.9487459,0.0000004,0.0000001,-0.9487785,-0.0000461,-0. 9487459,1.341787,0.0000002,-0.0000004,-1.3417409,0.0000004,0.0000002,- 0.0000004,-0.9487785,-1.3417409,0.,-9.5114763,0.0000439,-2.7657937,-0. 0000004,0.,-2.7657795,0.0000395,-3.1294677,-0.5825274,0.,-0.0000002,0. 5826707,-0.0000004,0.,-0.0000002,-3.1294535,0.5826751,-0.0000012,2.538 0388,1.5870584,1.3547245,2.7488541,-0.2018389,1.1216713,1.4156223,1.47 59512,4.089437,-0.2018389,2.6061438,1.5862423,2.4519156,-0.2018389,2.3 092052,1.242898,1.7576784,7.5214777,2.5380406,1.5870578,1.3547251,-2.7 488543,0.2018388,1.1216717,1.4156218,1.4759518,4.0894358,0.2018388,-2. 6061436,1.586242,-2.4519158,0.2018388,-2.309205,1.2428985,1.7576781,-7 .5214777,2.5378724,-3.1741141,1.0050901,0.0000002,0.,1.471215,-2.83123 75,1.1263106,-8.9381324,0.,0.0000004,-2.4134141,0.0000002,0.,0.0000004 ,1.5924355,-2.7562907,0.0000012\HyperPolar=115.1801493,-0.0027989,-57. 5890851,81.4467638,0.0000263,0.0000093,-0.0000263,-57.5910642,-81.4439 649,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(Zr1),4C3(F1)]\NImag=0\\0. 37238604,0.,0.37238604,0.,0.,0.37238604,-0.24418355,0.00000275,-0.0000 0003,0.24527448,0.00000275,-0.01755299,0.,-0.00000287,0.00934960,-0.00 000003,0.,-0.01755299,0.00000003,0.,0.00934960,-0.04273501,-0.03561186 ,-0.06168207,-0.00036373,-0.00241483,-0.00418264,0.03556436,-0.0356118 6,-0.06791449,-0.08722941,-0.00469141,0.00177115,0.00166871,0.03707233 ,0.06177646,-0.06168207,-0.08722941,-0.16864003,-0.00812579,0.00166876 ,0.00369786,0.06421171,0.09080676,0.16663285,-0.04273504,-0.03561187,0 .06168210,-0.00036373,-0.00241483,0.00418264,0.00376727,0.00418541,0.0 0131441,0.03556439,-0.03561187,-0.06791446,0.08722938,-0.00469141,0.00 177115,-0.00166871,0.00418541,0.00672657,0.00185880,0.03707234,0.06177 643,0.06168210,0.08722938,-0.16864003,0.00812579,-0.00166876,0.0036978 7,-0.00131441,-0.00185880,-0.00538855,-0.06421174,-0.09080674,0.166632 85,-0.04273243,0.07122097,0.,-0.00036347,0.00482978,0.,0.00376712,-0.0 0095447,0.00428175,0.00376712,-0.00095447,-0.00428175,0.03556167,0.071 22097,-0.21900411,0.00000002,0.00938294,0.00466110,0.,-0.00323105,-0.0 0235970,-0.00710492,-0.00323105,-0.00235969,0.00710492,-0.07414181,0.2 1906240,0.,0.00000002,-0.01755299,0.,0.,0.00080766,0.00296741,-0.00338 726,0.00369787,-0.00296741,0.00338726,0.00369786,0.,-0.00000003,0.0093 4960\\0.,0.,0.,0.00044580,0.,0.,-0.00014860,-0.00021015,-0.00036400,-0 .00014860,-0.00021015,0.00036400,-0.00014860,0.00042031,0.\\\@ The archive entry for this job was punched. QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 34.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.7 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 16 at Fri May 29 15:01:54 2026.