Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/456307/Gau-15390.inp" -scrdir="/scratch/webmo-13362/456307/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15391. 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 13-Feb-2020 ****************************************** %NProcShared=6 Will use up to 6 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; --- F4S --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 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 1.5942 B2 1.67259 B3 1.67259 B4 1.5942 A1 87.32162 A2 87.32162 A3 101.94431 D1 -173.38302 D2 -86.69151 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.594201 3 9 0 1.670763 0.000000 0.078159 4 9 0 -1.659633 0.192524 0.078159 5 9 0 0.090012 1.557086 -0.329937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.594201 0.000000 3 F 1.672590 2.256065 0.000000 4 F 1.672590 2.256065 3.335956 0.000000 5 F 1.594201 2.476878 2.256065 2.256065 0.000000 Stoichiometry F4S Framework group C2V[C2(S),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 16 0 -0.000000 -0.000000 0.390457 2 9 0 -0.000000 1.238439 -0.613408 3 9 0 1.667978 -0.000000 0.266335 4 9 0 -1.667978 0.000000 0.266335 5 9 0 -0.000000 -1.238439 -0.613408 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3062832 3.9614293 3.0817724 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 SP 6 1.00 0.000000000000 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 SP 3 1.00 0.000000000000 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 SP 1 1.00 0.000000000000 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.8673477566 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. NBasis= 79 RedAO= T EigKep= 3.48D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=10413944. 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) = -797.459524700 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0052 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (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) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.19357 -24.77405 -24.77405 -24.70212 -24.70212 Alpha occ. eigenvalues -- -8.21384 -6.17946 -6.17805 -6.17181 -1.32222 Alpha occ. eigenvalues -- -1.26048 -1.19440 -1.17966 -0.78965 -0.61597 Alpha occ. eigenvalues -- -0.59430 -0.57943 -0.50832 -0.49114 -0.47588 Alpha occ. eigenvalues -- -0.47358 -0.42570 -0.41709 -0.40575 -0.39771 Alpha occ. eigenvalues -- -0.34279 Alpha virt. eigenvalues -- -0.07938 -0.00769 0.05864 0.25351 0.29956 Alpha virt. eigenvalues -- 0.30260 0.30586 0.54171 0.56903 0.57829 Alpha virt. eigenvalues -- 0.80853 0.84302 1.07953 1.09456 1.10547 Alpha virt. eigenvalues -- 1.12455 1.12693 1.17992 1.18733 1.19761 Alpha virt. eigenvalues -- 1.29227 1.30479 1.34392 1.41902 1.44837 Alpha virt. eigenvalues -- 1.45631 1.73007 1.73326 1.73721 1.74130 Alpha virt. eigenvalues -- 1.76637 1.79790 1.80365 1.83031 1.84573 Alpha virt. eigenvalues -- 1.85311 1.96423 1.97148 1.98566 1.99010 Alpha virt. eigenvalues -- 1.99613 2.03690 2.04304 2.14840 2.37923 Alpha virt. eigenvalues -- 2.42510 2.72811 2.80277 3.77380 3.89114 Alpha virt. eigenvalues -- 4.08391 4.37769 4.90073 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -89.19357 -24.77405 -24.77405 -24.70212 -24.70212 1 1 S 1S 0.99613 0.00001 0.00000 -0.00000 0.00000 2 2S 0.01486 0.00004 0.00000 0.00002 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.00014 4 2PY 0.00000 0.00000 -0.00016 0.00000 0.00000 5 2PZ -0.00016 0.00010 0.00000 0.00001 0.00000 6 3S -0.02391 -0.00020 0.00000 -0.00079 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00026 8 3PY 0.00000 0.00000 0.00059 0.00000 0.00000 9 3PZ 0.00014 -0.00035 0.00000 -0.00005 0.00000 10 4S 0.00194 -0.00243 0.00000 -0.00111 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00164 12 4PY 0.00000 0.00000 -0.00055 0.00000 0.00000 13 4PZ 0.00032 0.00119 0.00000 0.00031 0.00000 14 5XX 0.00850 0.00015 0.00000 0.00114 0.00000 15 5YY 0.00854 0.00069 0.00000 0.00025 0.00000 16 5ZZ 0.00854 0.00056 0.00000 0.00026 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 19 5YZ 0.00000 0.00000 -0.00056 0.00000 0.00000 20 2 F 1S -0.00002 0.70207 0.70214 -0.00005 0.00000 21 2S -0.00010 0.01339 0.01382 -0.00012 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 23 2PY 0.00003 -0.00036 -0.00036 0.00001 0.00000 24 2PZ -0.00001 0.00031 0.00030 0.00000 0.00000 25 3S 0.00066 0.01249 0.01081 0.00066 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00005 27 3PY -0.00025 -0.00008 0.00017 -0.00005 0.00000 28 3PZ 0.00013 -0.00007 -0.00017 -0.00000 0.00000 29 4XX -0.00006 -0.00599 -0.00574 -0.00024 0.00000 30 4YY -0.00015 -0.00617 -0.00582 -0.00012 0.00000 31 4ZZ -0.00014 -0.00610 -0.00584 -0.00010 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00012 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 34 4YZ 0.00012 0.00011 0.00016 0.00005 0.00000 35 3 F 1S 0.00000 -0.00004 0.00000 0.70217 0.70205 36 2S 0.00004 -0.00024 0.00000 0.01392 0.01324 37 2PX -0.00001 0.00001 0.00000 -0.00038 -0.00031 38 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 39 2PZ 0.00001 -0.00000 0.00000 0.00003 0.00000 40 3S 0.00016 0.00109 0.00000 0.01060 0.01277 41 3PX -0.00021 -0.00012 0.00000 0.00014 -0.00022 42 3PY 0.00000 0.00000 -0.00013 0.00000 0.00000 43 3PZ -0.00003 0.00001 0.00000 -0.00007 0.00005 44 4XX -0.00010 -0.00024 0.00000 -0.00586 -0.00619 45 4YY 0.00004 -0.00025 0.00000 -0.00562 -0.00615 46 4ZZ 0.00004 -0.00020 0.00000 -0.00563 -0.00615 47 4XY 0.00000 0.00000 0.00013 0.00000 0.00000 48 4XZ 0.00002 -0.00008 0.00000 0.00004 -0.00001 49 4YZ 0.00000 0.00000 0.00008 0.00000 0.00000 50 4 F 1S 0.00000 -0.00004 0.00000 0.70217 -0.70205 51 2S 0.00004 -0.00024 0.00000 0.01392 -0.01324 52 2PX 0.00001 -0.00001 0.00000 0.00038 -0.00031 53 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 54 2PZ 0.00001 -0.00000 0.00000 0.00003 -0.00000 55 3S 0.00016 0.00109 0.00000 0.01060 -0.01277 56 3PX 0.00021 0.00012 0.00000 -0.00014 -0.00022 57 3PY 0.00000 0.00000 -0.00013 0.00000 0.00000 58 3PZ -0.00003 0.00001 0.00000 -0.00007 -0.00005 59 4XX -0.00010 -0.00024 0.00000 -0.00586 0.00619 60 4YY 0.00004 -0.00025 0.00000 -0.00562 0.00615 61 4ZZ 0.00004 -0.00020 0.00000 -0.00563 0.00615 62 4XY 0.00000 0.00000 -0.00013 0.00000 0.00000 63 4XZ -0.00002 0.00008 0.00000 -0.00004 -0.00001 64 4YZ 0.00000 0.00000 0.00008 0.00000 0.00000 65 5 F 1S -0.00002 0.70207 -0.70214 -0.00005 0.00000 66 2S -0.00010 0.01339 -0.01382 -0.00012 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 68 2PY -0.00003 0.00036 -0.00036 -0.00001 0.00000 69 2PZ -0.00001 0.00031 -0.00030 0.00000 0.00000 70 3S 0.00066 0.01249 -0.01081 0.00066 0.00000 71 3PX 0.00000 0.00000 0.00000 0.00000 -0.00005 72 3PY 0.00025 0.00008 0.00017 0.00005 0.00000 73 3PZ 0.00013 -0.00007 0.00017 -0.00000 0.00000 74 4XX -0.00006 -0.00599 0.00574 -0.00024 0.00000 75 4YY -0.00015 -0.00617 0.00582 -0.00012 0.00000 76 4ZZ -0.00014 -0.00610 0.00584 -0.00010 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 -0.00012 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 79 4YZ -0.00012 -0.00011 0.00016 -0.00005 0.00000 6 7 8 9 10 (A1)--O (B2)--O (B1)--O (A1)--O (A1)--O Eigenvalues -- -8.21384 -6.17946 -6.17805 -6.17181 -1.32222 1 1 S 1S -0.27997 0.00000 0.00000 -0.00566 0.03192 2 2S 1.02288 0.00000 0.00000 0.02154 -0.14257 3 2PX 0.00000 0.00000 0.99099 0.00000 0.00000 4 2PY 0.00000 0.99102 0.00000 0.00000 0.00000 5 2PZ -0.01922 0.00000 0.00000 0.99130 0.04738 6 3S 0.06801 0.00000 0.00000 -0.00064 0.28276 7 3PX 0.00000 0.00000 0.03123 0.00000 0.00000 8 3PY 0.00000 0.03127 0.00000 0.00000 0.00000 9 3PZ -0.00358 0.00000 0.00000 0.02912 -0.09516 10 4S -0.00893 0.00000 0.00000 -0.00744 0.00577 11 4PX 0.00000 0.00000 -0.00425 0.00000 0.00000 12 4PY 0.00000 -0.00593 0.00000 0.00000 0.00000 13 4PZ -0.00067 0.00000 0.00000 -0.00333 0.01374 14 5XX -0.01324 0.00000 0.00000 0.00213 -0.01007 15 5YY -0.01373 0.00000 0.00000 0.00025 0.00606 16 5ZZ -0.01461 0.00000 0.00000 -0.00214 -0.00373 17 5XY 0.00000 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0.00000 0.26183 0.00000 74 4XX 0.00297 0.00000 0.00000 0.00000 0.00289 75 4YY 0.00852 0.00000 0.00000 0.00000 0.00967 76 4ZZ 0.00669 0.00000 0.00000 0.00000 0.00765 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 71 72 73 74 75 71 3PX 0.41879 72 3PY 0.00000 0.31657 73 3PZ 0.00000 0.00000 0.35899 74 4XX 0.00000 0.00000 0.00000 0.00061 75 4YY 0.00000 0.00000 0.00000 0.00012 0.00380 76 4ZZ 0.00000 0.00000 0.00000 0.00011 0.00004 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 76 77 78 79 76 4ZZ 0.00265 77 4XY 0.00000 0.00122 78 4XZ 0.00000 -0.00000 0.00080 79 4YZ -0.00000 0.00000 0.00000 0.00144 Gross orbital populations: 1 1 1 S 1S 1.99868 2 2S 1.98996 3 2PX 1.98696 4 2PY 1.98647 5 2PZ 1.98948 6 3S 1.57158 7 3PX 0.68700 8 3PY 0.59565 9 3PZ 0.91843 10 4S 0.32090 11 4PX 0.04327 12 4PY 0.11848 13 4PZ 0.17777 14 5XX 0.06603 15 5YY 0.03704 16 5ZZ 0.01979 17 5XY 0.05327 18 5XZ 0.04667 19 5YZ 0.07302 20 2 F 1S 1.99317 21 2S 0.96864 22 2PX 1.20503 23 2PY 1.01367 24 2PZ 1.06542 25 3S 0.94168 26 3PX 0.73772 27 3PY 0.62020 28 3PZ 0.65992 29 4XX 0.00901 30 4YY 0.03048 31 4ZZ 0.02267 32 4XY 0.00280 33 4XZ 0.00181 34 4YZ 0.00613 35 3 F 1S 1.99317 36 2S 0.95331 37 2PX 0.96305 38 2PY 1.14843 39 2PZ 1.17397 40 3S 0.96969 41 3PX 0.60257 42 3PY 0.75541 43 3PZ 0.76320 44 4XX 0.03723 45 4YY 0.00756 46 4ZZ 0.00698 47 4XY 0.00320 48 4XZ 0.00337 49 4YZ 0.00029 50 4 F 1S 1.99317 51 2S 0.95331 52 2PX 0.96305 53 2PY 1.14843 54 2PZ 1.17397 55 3S 0.96969 56 3PX 0.60257 57 3PY 0.75541 58 3PZ 0.76320 59 4XX 0.03723 60 4YY 0.00756 61 4ZZ 0.00698 62 4XY 0.00320 63 4XZ 0.00337 64 4YZ 0.00029 65 5 F 1S 1.99317 66 2S 0.96864 67 2PX 1.20503 68 2PY 1.01367 69 2PZ 1.06542 70 3S 0.94168 71 3PX 0.73772 72 3PY 0.62020 73 3PZ 0.65992 74 4XX 0.00901 75 4YY 0.03048 76 4ZZ 0.02267 77 4XY 0.00280 78 4XZ 0.00181 79 4YZ 0.00613 Condensed to atoms (all electrons): 1 2 3 4 5 1 S 14.120509 0.182374 0.097610 0.097610 0.182374 2 F 0.182374 9.155911 -0.024317 -0.024317 -0.011304 3 F 0.097610 -0.024317 9.331289 0.001150 -0.024317 4 F 0.097610 -0.024317 0.001150 9.331289 -0.024317 5 F 0.182374 -0.011304 -0.024317 -0.024317 9.155911 Mulliken charges: 1 1 S 1.319523 2 F -0.278346 3 F -0.381415 4 F -0.381415 5 F -0.278346 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.319523 2 F -0.278346 3 F -0.381415 4 F -0.381415 5 F -0.278346 Electronic spatial extent (au): = 387.0658 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.8855 Tot= 0.8855 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2613 YY= -30.7811 ZZ= -30.0526 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8963 YY= 1.5839 ZZ= 2.3124 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -4.2138 XYY= 0.0000 XXY= -0.0000 XXZ= -3.0165 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0899 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.5807 YYYY= -106.3167 ZZZZ= -57.3303 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -48.0309 XXZZ= -40.3738 YYZZ= -26.2535 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.928673477566D+02 E-N=-2.482258891862D+03 KE= 7.933120918834D+02 Symmetry A1 KE= 5.090211778691D+02 Symmetry A2 KE= 1.280166999850D+01 Symmetry B1 KE= 1.355084538976D+02 Symmetry B2 KE= 1.359807901183D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -89.193573 120.983401 2 (A1)--O -24.774052 37.079450 3 (B2)--O -24.774052 37.082611 4 (A1)--O -24.702124 37.083744 5 (B1)--O -24.702123 37.079127 6 (A1)--O -8.213836 18.536907 7 (B2)--O -6.179463 17.518741 8 (B1)--O -6.178053 17.518029 9 (A1)--O -6.171810 17.533419 10 (A1)--O -1.322224 3.341033 11 (B2)--O -1.260479 3.824805 12 (B1)--O -1.194402 3.712422 13 (A1)--O -1.179665 3.941224 14 (A1)--O -0.789647 3.586050 15 (B2)--O -0.615970 3.064632 16 (B1)--O -0.594296 2.950930 17 (A1)--O -0.579431 2.649115 18 (A2)--O -0.508321 2.925301 19 (A1)--O -0.491137 3.199834 20 (B1)--O -0.475878 3.098331 21 (B2)--O -0.473579 3.271758 22 (A1)--O -0.425704 3.181734 23 (B2)--O -0.417089 3.227848 24 (B1)--O -0.405753 3.395388 25 (A2)--O -0.397707 3.475534 26 (A1)--O -0.342794 3.394679 27 (B2)--V -0.079381 3.048776 28 (A1)--V -0.007690 4.484832 29 (B1)--V 0.058637 4.005247 30 (A1)--V 0.253507 1.927338 31 (B2)--V 0.299556 2.387396 32 (B1)--V 0.302599 2.031144 33 (A1)--V 0.305859 1.755224 34 (A2)--V 0.541705 2.837341 35 (B1)--V 0.569028 2.841206 36 (A1)--V 0.578289 2.825504 37 (B2)--V 0.808530 3.024747 38 (A1)--V 0.843023 3.162006 39 (A1)--V 1.079532 3.652272 40 (A2)--V 1.094559 4.162443 41 (B2)--V 1.105472 3.901703 42 (B1)--V 1.124546 4.177967 43 (A1)--V 1.126929 4.034920 44 (A1)--V 1.179923 4.309756 45 (B2)--V 1.187332 4.257419 46 (B1)--V 1.197614 3.960674 47 (A1)--V 1.292274 4.385086 48 (B2)--V 1.304786 4.261899 49 (A2)--V 1.343921 4.425145 50 (B1)--V 1.419024 4.234954 51 (B2)--V 1.448372 3.488933 52 (A1)--V 1.456314 3.181573 53 (A1)--V 1.730072 2.899636 54 (A2)--V 1.733259 2.782932 55 (B1)--V 1.737213 2.771097 56 (B2)--V 1.741304 2.925651 57 (B1)--V 1.766372 3.259853 58 (A2)--V 1.797900 2.848097 59 (B2)--V 1.803648 3.097269 60 (A1)--V 1.830308 2.846691 61 (B2)--V 1.845732 2.907392 62 (B1)--V 1.853111 2.877582 63 (A1)--V 1.964225 3.496180 64 (A1)--V 1.971482 3.375154 65 (B1)--V 1.985661 3.470115 66 (A2)--V 1.990100 3.212890 67 (B2)--V 1.996126 3.402950 68 (A2)--V 2.036904 3.470573 69 (B1)--V 2.043039 3.713666 70 (A1)--V 2.148405 3.723300 71 (B1)--V 2.379225 5.439557 72 (A1)--V 2.425104 6.441110 73 (B2)--V 2.728111 5.658537 74 (A1)--V 2.802769 5.537661 75 (A1)--V 3.773801 10.834874 76 (B2)--V 3.891144 11.143923 77 (A1)--V 4.083912 12.006787 78 (B1)--V 4.377688 12.541506 79 (A1)--V 4.900726 13.974787 Total kinetic energy from orbitals= 7.933120918834D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/456307/Gau-15391.EIn" output file "/scratch/webmo-13362/456307/Gau-15391.EOu" message file "/scratch/webmo-13362/456307/Gau-15391.EMs" fchk file "/scratch/webmo-13362/456307/Gau-15391.EFC" mat. el file "/scratch/webmo-13362/456307/Gau-15391.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/456307/Gau-15391.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 21 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 21 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 21 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 61 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 61 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 61 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 63 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 5 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 8 to matrix element file. Write BOND TYPES from file 0 offset 0 length 8 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 5 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 5 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 5 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 5 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 5 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 20 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 5 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 5 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 5 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 5 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 5 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 5 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 5 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 15 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 15 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 3160 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 3160 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 3160 length 3160 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 3160 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 6241 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 9480 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 79 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 6241 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 3160 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 3160 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 3160 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 3160 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2019 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.7 (8-Sep-2019)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: F4S NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 S 1 s Cor( 1s) 2.00000 -88.71927 2 S 1 s Cor( 2s) 1.99999 -8.68682 3 S 1 s Val( 3s) 1.69149 -0.67442 4 S 1 s Ryd( 4s) 0.02126 0.60506 5 S 1 s Ryd( 5s) 0.00001 4.03948 6 S 1 px Cor( 2p) 1.99998 -6.17792 7 S 1 px Val( 3p) 0.60054 -0.18386 8 S 1 px Ryd( 4p) 0.00847 0.39412 9 S 1 py Cor( 2p) 1.99997 -6.17934 10 S 1 py Val( 3p) 0.54187 -0.23815 11 S 1 py Ryd( 4p) 0.01254 0.33206 12 S 1 pz Cor( 2p) 1.99998 -6.17252 13 S 1 pz Val( 3p) 1.03392 -0.27620 14 S 1 pz Ryd( 4p) 0.00767 0.34732 15 S 1 dxy Ryd( 3d) 0.01730 0.70697 16 S 1 dxz Ryd( 3d) 0.01570 0.71613 17 S 1 dyz Ryd( 3d) 0.01530 0.92128 18 S 1 dx2y2 Ryd( 3d) 0.02967 0.93690 19 S 1 dz2 Ryd( 3d) 0.01801 0.76061 20 F 2 s Cor( 1s) 2.00000 -24.77402 21 F 2 s Val( 2s) 1.92926 -1.16656 22 F 2 s Ryd( 3s) 0.00115 2.17257 23 F 2 s Ryd( 4s) 0.00035 3.27563 24 F 2 px Val( 2p) 1.96576 -0.47189 25 F 2 px Ryd( 3p) 0.00071 1.26673 26 F 2 py Val( 2p) 1.74356 -0.48597 27 F 2 py Ryd( 3p) 0.00021 1.63668 28 F 2 pz Val( 2p) 1.80447 -0.48151 29 F 2 pz Ryd( 3p) 0.00040 1.38360 30 F 2 dxy Ryd( 3d) 0.00159 1.82413 31 F 2 dxz Ryd( 3d) 0.00106 1.80474 32 F 2 dyz Ryd( 3d) 0.00340 2.13452 33 F 2 dx2y2 Ryd( 3d) 0.00206 1.93605 34 F 2 dz2 Ryd( 3d) 0.00200 1.83670 35 F 3 s Cor( 1s) 2.00000 -24.70210 36 F 3 s Val( 2s) 1.94426 -1.10940 37 F 3 s Ryd( 3s) 0.00099 1.66669 38 F 3 s Ryd( 4s) 0.00014 3.76739 39 F 3 px Val( 2p) 1.68829 -0.42631 40 F 3 px Ryd( 3p) 0.00042 1.69854 41 F 3 py Val( 2p) 1.93116 -0.41115 42 F 3 py Ryd( 3p) 0.00031 1.26701 43 F 3 pz Val( 2p) 1.96456 -0.41202 44 F 3 pz Ryd( 3p) 0.00028 1.27919 45 F 3 dxy Ryd( 3d) 0.00180 1.88253 46 F 3 dxz Ryd( 3d) 0.00176 1.88308 47 F 3 dyz Ryd( 3d) 0.00004 1.85651 48 F 3 dx2y2 Ryd( 3d) 0.00232 2.11975 49 F 3 dz2 Ryd( 3d) 0.00083 1.92740 50 F 4 s Cor( 1s) 2.00000 -24.70210 51 F 4 s Val( 2s) 1.94426 -1.10940 52 F 4 s Ryd( 3s) 0.00099 1.66669 53 F 4 s Ryd( 4s) 0.00014 3.76739 54 F 4 px Val( 2p) 1.68829 -0.42631 55 F 4 px Ryd( 3p) 0.00042 1.69854 56 F 4 py Val( 2p) 1.93116 -0.41115 57 F 4 py Ryd( 3p) 0.00031 1.26701 58 F 4 pz Val( 2p) 1.96456 -0.41202 59 F 4 pz Ryd( 3p) 0.00028 1.27919 60 F 4 dxy Ryd( 3d) 0.00180 1.88253 61 F 4 dxz Ryd( 3d) 0.00176 1.88308 62 F 4 dyz Ryd( 3d) 0.00004 1.85651 63 F 4 dx2y2 Ryd( 3d) 0.00232 2.11975 64 F 4 dz2 Ryd( 3d) 0.00083 1.92740 65 F 5 s Cor( 1s) 2.00000 -24.77402 66 F 5 s Val( 2s) 1.92926 -1.16656 67 F 5 s Ryd( 3s) 0.00115 2.17257 68 F 5 s Ryd( 4s) 0.00035 3.27563 69 F 5 px Val( 2p) 1.96576 -0.47189 70 F 5 px Ryd( 3p) 0.00071 1.26673 71 F 5 py Val( 2p) 1.74356 -0.48597 72 F 5 py Ryd( 3p) 0.00021 1.63668 73 F 5 pz Val( 2p) 1.80447 -0.48151 74 F 5 pz Ryd( 3p) 0.00040 1.38360 75 F 5 dxy Ryd( 3d) 0.00159 1.82413 76 F 5 dxz Ryd( 3d) 0.00106 1.80474 77 F 5 dyz Ryd( 3d) 0.00340 2.13452 78 F 5 dx2y2 Ryd( 3d) 0.00206 1.93605 79 F 5 dz2 Ryd( 3d) 0.00200 1.83670 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- S 1 1.98633 9.99992 3.86783 0.14592 14.01367 F 2 -0.45599 2.00000 7.44305 0.01294 9.45599 F 3 -0.53718 2.00000 7.52827 0.00891 9.53718 F 4 -0.53718 2.00000 7.52827 0.00891 9.53718 F 5 -0.45599 2.00000 7.44305 0.01294 9.45599 ==================================================================== * Total * 0.00000 17.99992 33.81047 0.18961 52.00000 Natural Population --------------------------------------------------------- Core 17.99992 ( 99.9995% of 18) Valence 33.81047 ( 99.4426% of 34) Natural Minimal Basis 51.81039 ( 99.6354% of 52) Natural Rydberg Basis 0.18961 ( 0.3646% of 52) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3s( 1.69)3p( 2.18)4s( 0.02)3d( 0.10)4p( 0.03) F 2 [core]2s( 1.93)2p( 5.51)3d( 0.01) F 3 [core]2s( 1.94)2p( 5.58)3d( 0.01) F 4 [core]2s( 1.94)2p( 5.58)3d( 0.01) F 5 [core]2s( 1.93)2p( 5.51)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 51.17966 0.82034 9 3 0 14 1 3 2 2 1.63 50.85594 1.14406 9 2 0 15 0 3 3 2 1.55 49.97329 2.02671 9 0 0 17 0 3 4 2 1.90 51.17966 0.82034 9 3 0 14 1 3 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 17.99992 (100.000% of 18) Valence Lewis 33.17974 ( 97.587% of 34) ================== ============================= Total Lewis 51.17966 ( 98.422% of 52) ----------------------------------------------------- Valence non-Lewis 0.64142 ( 1.233% of 52) Rydberg non-Lewis 0.17892 ( 0.344% of 52) ================== ============================= Total non-Lewis 0.82034 ( 1.578% of 52) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 2) S 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99998) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99997) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99998) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99791) LP ( 1) S 1 s( 75.78%)p 0.32( 24.11%)d 0.00( 0.10%) 0.0000 0.0000 0.8701 0.0262 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4897 0.0364 0.0000 0.0000 0.0000 -0.0291 0.0140 11. (1.99787) LP ( 1) F 2 s( 84.39%)p 0.18( 15.61%)d 0.00( 0.00%) 0.0000 0.9186 0.0021 -0.0005 0.0000 0.0000 0.2618 -0.0040 -0.2958 0.0030 0.0000 0.0000 0.0054 0.0011 -0.0021 12. (1.96812) LP ( 2) F 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0268 0.0219 0.0000 0.0000 0.0000 13. (1.93331) LP ( 3) F 2 s( 0.31%)p99.99( 99.55%)d 0.43( 0.14%) 0.0000 0.0558 -0.0057 0.0004 0.0000 0.0000 0.6551 0.0028 0.7526 0.0020 0.0000 0.0000 -0.0069 0.0185 0.0310 14. (1.99771) LP ( 1) F 3 s( 81.39%)p 0.23( 18.60%)d 0.00( 0.01%) 0.0000 0.9022 -0.0010 -0.0008 0.3683 -0.0050 0.0000 0.0000 -0.2244 0.0001 0.0000 0.0064 0.0000 -0.0033 0.0013 15. (1.96461) LP ( 2) F 3 s( 4.15%)p23.08( 95.77%)d 0.02( 0.08%) 0.0000 0.2037 -0.0036 -0.0001 0.0950 0.0008 0.0000 0.0000 0.9740 0.0011 0.0000 -0.0282 0.0000 -0.0019 0.0026 16. (1.93288) LP ( 3) F 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0007 0.0000 0.0000 -0.0297 0.0000 0.0028 0.0000 0.0000 17. (1.99771) LP ( 1) F 4 s( 81.39%)p 0.23( 18.60%)d 0.00( 0.01%) 0.0000 0.9022 -0.0010 -0.0008 -0.3683 0.0050 0.0000 0.0000 -0.2244 0.0001 0.0000 -0.0064 0.0000 -0.0033 0.0013 18. (1.96461) LP ( 2) F 4 s( 4.15%)p23.08( 95.77%)d 0.02( 0.08%) 0.0000 0.2037 -0.0036 -0.0001 -0.0950 -0.0008 0.0000 0.0000 0.9740 0.0011 0.0000 0.0282 0.0000 -0.0019 0.0026 19. (1.93288) LP ( 3) F 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0007 0.0000 0.0000 0.0297 0.0000 0.0028 0.0000 0.0000 20. (1.63966) LP ( 4) F 4 s( 14.44%)p 5.91( 85.37%)d 0.01( 0.18%) 0.0000 0.3800 0.0052 0.0024 0.9239 0.0019 0.0000 0.0000 0.0107 0.0017 0.0000 0.0014 0.0000 0.0370 -0.0219 21. (1.99787) LP ( 1) F 5 s( 84.39%)p 0.18( 15.61%)d 0.00( 0.00%) 0.0000 0.9186 0.0021 -0.0005 0.0000 0.0000 -0.2618 0.0040 -0.2958 0.0030 0.0000 0.0000 -0.0054 0.0011 -0.0021 22. (1.96812) LP ( 2) F 5 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0268 0.0219 0.0000 0.0000 0.0000 23. (1.93331) LP ( 3) F 5 s( 0.31%)p99.99( 99.55%)d 0.43( 0.14%) 0.0000 0.0558 -0.0057 0.0004 0.0000 0.0000 -0.6551 -0.0028 0.7526 0.0020 0.0000 0.0000 0.0069 0.0185 0.0310 24. (1.98586) BD ( 1) S 1- F 2 ( 24.19%) 0.4918* S 1 s( 11.58%)p 7.45( 86.26%)d 0.19( 2.16%) 0.0000 0.0000 0.3322 -0.0739 0.0006 0.0000 -0.1479 0.0112 0.0000 0.6939 -0.0663 0.0000 -0.5946 0.0341 0.0000 0.0066 -0.1190 -0.0803 0.0309 ( 75.81%) 0.8707* F 2 s( 15.28%)p 5.53( 84.43%)d 0.02( 0.29%) 0.0000 0.3908 -0.0096 0.0003 0.0000 0.0000 -0.7072 0.0030 0.5866 -0.0008 0.0000 0.0000 -0.0451 -0.0289 0.0047 25. (1.98144) BD ( 1) S 1- F 3 ( 19.67%) 0.4435* S 1 s( 2.16%)p43.45( 93.71%)d 1.91( 4.13%) 0.0000 0.0000 0.1197 -0.0851 -0.0020 0.0000 0.9448 -0.0714 0.0000 0.0000 0.0000 0.0000 -0.1910 -0.0533 0.0000 -0.0421 0.0000 0.1775 -0.0895 ( 80.33%) 0.8963* F 3 s( 14.44%)p 5.91( 85.37%)d 0.01( 0.18%) 0.0000 0.3800 0.0027 0.0028 -0.9239 -0.0001 0.0000 0.0000 0.0107 0.0018 0.0000 -0.0011 0.0000 0.0369 -0.0218 26. (1.98586) BD ( 1) S 1- F 5 ( 24.19%) 0.4918* S 1 s( 11.58%)p 7.45( 86.26%)d 0.19( 2.16%) 0.0000 0.0000 0.3322 -0.0739 0.0006 0.0000 -0.1479 0.0112 0.0000 -0.6939 0.0663 0.0000 -0.5946 0.0341 0.0000 0.0066 0.1190 -0.0803 0.0309 ( 75.81%) 0.8707* F 5 s( 15.28%)p 5.53( 84.43%)d 0.02( 0.29%) 0.0000 0.3908 -0.0096 0.0003 0.0000 0.0000 0.7072 -0.0030 0.5866 -0.0008 0.0000 0.0000 0.0451 -0.0289 0.0047 ---------------- non-Lewis ---------------------------------------------------- 27. (0.19866) BD*( 1) S 1- F 2 ( 75.81%) 0.8707* S 1 s( 11.58%)p 7.45( 86.26%)d 0.19( 2.16%) 0.0000 0.0000 0.3322 -0.0739 0.0006 0.0000 -0.1479 0.0112 0.0000 0.6939 -0.0663 0.0000 -0.5946 0.0341 0.0000 0.0066 -0.1190 -0.0803 0.0309 ( 24.19%) -0.4918* F 2 s( 15.28%)p 5.53( 84.43%)d 0.02( 0.29%) 0.0000 0.3908 -0.0096 0.0003 0.0000 0.0000 -0.7072 0.0030 0.5866 -0.0008 0.0000 0.0000 -0.0451 -0.0289 0.0047 28. (0.24409) BD*( 1) S 1- F 3 ( 80.33%) 0.8963* S 1 s( 2.16%)p43.45( 93.71%)d 1.91( 4.13%) 0.0000 0.0000 -0.1197 0.0851 0.0020 0.0000 -0.9448 0.0714 0.0000 0.0000 0.0000 0.0000 0.1910 0.0533 0.0000 0.0421 0.0000 -0.1775 0.0895 ( 19.67%) -0.4435* F 3 s( 14.44%)p 5.91( 85.37%)d 0.01( 0.18%) 0.0000 -0.3800 -0.0027 -0.0028 0.9239 0.0001 0.0000 0.0000 -0.0107 -0.0018 0.0000 0.0011 0.0000 -0.0369 0.0218 29. (0.19866) BD*( 1) S 1- F 5 ( 75.81%) 0.8707* S 1 s( 11.58%)p 7.45( 86.26%)d 0.19( 2.16%) 0.0000 0.0000 0.3322 -0.0739 0.0006 0.0000 -0.1479 0.0112 0.0000 -0.6939 0.0663 0.0000 -0.5946 0.0341 0.0000 0.0066 0.1190 -0.0803 0.0309 ( 24.19%) -0.4918* F 5 s( 15.28%)p 5.53( 84.43%)d 0.02( 0.29%) 0.0000 0.3908 -0.0096 0.0003 0.0000 0.0000 0.7072 -0.0030 0.5866 -0.0008 0.0000 0.0000 0.0451 -0.0289 0.0047 30. (0.07434) RY ( 1) S 1 s( 6.76%)p 1.82( 12.30%)d11.98( 80.94%) 0.0000 0.0000 -0.0623 0.2523 0.0083 0.0000 0.2398 0.0290 0.0000 0.0000 0.0000 0.0000 0.0190 0.2536 0.0000 -0.0102 0.0000 -0.8119 0.3874 31. (0.03040) RY ( 2) S 1 s( 0.00%)p 1.00( 53.74%)d 0.86( 46.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1844 0.7095 0.0000 0.0000 0.0000 0.0000 0.0000 0.6802 0.0000 0.0000 32. (0.01832) RY ( 3) S 1 s( 21.34%)p 0.23( 4.86%)d 3.46( 73.80%) 0.0000 0.0000 0.0359 0.4604 -0.0090 0.0000 0.0013 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0687 -0.2096 0.0000 0.0009 0.0000 0.4288 0.7444 33. (0.01730) RY ( 4) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 34. (0.01539) RY ( 5) S 1 s( 0.00%)p 1.00( 9.68%)d 9.34( 90.32%) 0.0000 0.0000 -0.0008 0.0049 0.0001 0.0000 -0.0618 -0.3048 0.0000 0.0000 0.0000 0.0000 0.0001 0.0032 0.0000 -0.9503 0.0000 -0.0116 0.0065 35. (0.00607) RY ( 6) S 1 s( 0.05%)p99.99( 90.29%)d99.99( 9.66%) 0.0000 0.0000 -0.0019 0.0227 -0.0003 0.0000 -0.0474 -0.9490 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0010 0.0000 0.3082 0.0000 -0.0393 0.0105 36. (0.00465) RY ( 7) S 1 s( 31.68%)p 1.45( 45.98%)d 0.71( 22.34%) 0.0000 0.0000 0.0492 0.5601 -0.0257 0.0000 -0.0010 0.0165 0.0000 0.0000 0.0000 0.0000 -0.0696 -0.6743 0.0000 -0.0046 0.0000 -0.2370 -0.4089 37. (0.00121) RY ( 8) S 1 s( 0.00%)p 1.00( 49.09%)d 1.04( 50.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0556 -0.6985 0.0000 0.0000 0.0000 0.0000 0.0000 0.7135 0.0000 0.0000 38. (0.00028) RY ( 9) S 1 s( 39.51%)p 1.10( 43.52%)d 0.43( 16.97%) 0.0000 0.0000 0.0128 0.6206 -0.0988 0.0000 -0.0009 0.0023 0.0000 0.0000 0.0000 0.0000 -0.0811 0.6547 0.0000 -0.0004 0.0000 0.2303 -0.3415 39. (0.00000) RY (10) S 1 s( 99.55%)p 0.00( 0.20%)d 0.00( 0.25%) 40. (0.00122) RY ( 1) F 2 s( 86.06%)p 0.12( 10.65%)d 0.04( 3.29%) 0.0000 -0.0001 0.9234 0.0887 0.0000 0.0000 -0.0054 -0.2698 0.0049 0.1835 0.0000 0.0000 -0.0404 -0.0188 0.1759 41. (0.00086) RY ( 2) F 2 s( 0.00%)p 1.00( 80.90%)d 0.24( 19.10%) 0.0000 0.0000 0.0000 0.0000 -0.0145 0.8994 0.0000 0.0000 0.0000 0.0000 -0.3710 0.2309 0.0000 0.0000 0.0000 42. (0.00070) RY ( 3) F 2 s( 44.91%)p 1.14( 51.15%)d 0.09( 3.94%) 0.0000 -0.0021 -0.1350 0.6564 0.0000 0.0000 0.0002 0.1995 -0.0061 0.6868 0.0000 0.0000 -0.1489 0.1197 -0.0540 43. (0.00015) RY ( 4) F 2 s( 18.62%)p 1.16( 21.57%)d 3.21( 59.81%) 0.0000 -0.0052 -0.1211 0.4142 0.0000 0.0000 0.0221 -0.4433 0.0079 -0.1367 0.0000 0.0000 0.1712 -0.7391 -0.1500 44. (0.00008) RY ( 5) F 2 s( 0.00%)p 1.00( 15.65%)d 5.39( 84.35%) 45. (0.00006) RY ( 6) F 2 s( 0.00%)p 1.00( 3.57%)d27.03( 96.43%) 46. (0.00006) RY ( 7) F 2 s( 10.27%)p 0.88( 9.04%)d 7.85( 80.69%) 47. (0.00001) RY ( 8) F 2 s( 8.82%)p 8.21( 72.42%)d 2.13( 18.76%) 48. (0.00001) RY ( 9) F 2 s( 23.76%)p 0.69( 16.41%)d 2.52( 59.83%) 49. (0.00000) RY (10) F 2 s( 7.58%)p 2.53( 19.16%)d 9.67( 73.26%) 50. (0.00135) RY ( 1) F 3 s( 68.49%)p 0.43( 29.42%)d 0.03( 2.08%) 0.0000 -0.0011 0.8276 -0.0036 -0.0006 -0.5163 0.0000 0.0000 0.0070 0.1662 0.0000 0.1206 0.0000 -0.0784 -0.0105 51. (0.00039) RY ( 2) F 3 s( 0.00%)p 1.00( 77.48%)d 0.29( 22.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8802 0.0000 0.0000 -0.4163 0.0000 -0.2279 0.0000 0.0000 52. (0.00032) RY ( 3) F 3 s( 21.40%)p 3.22( 68.91%)d 0.45( 9.70%) 0.0000 -0.0035 -0.1369 0.4418 0.0095 -0.0387 0.0000 0.0000 -0.0084 0.8291 0.0000 -0.2548 0.0000 0.1641 -0.0717 53. (0.00011) RY ( 4) F 3 s( 35.06%)p 0.07( 2.47%)d 1.78( 62.47%) 0.0000 0.0033 -0.0291 0.5914 -0.0073 0.1518 0.0000 0.0000 0.0212 -0.0337 0.0000 0.7509 0.0000 -0.2466 -0.0082 54. (0.00007) RY ( 5) F 3 s( 36.22%)p 0.98( 35.51%)d 0.78( 28.27%) 55. (0.00004) RY ( 6) F 3 s( 0.17%)p 0.28( 0.05%)d99.99( 99.78%) 56. (0.00003) RY ( 7) F 3 s( 0.00%)p 1.00( 14.47%)d 5.91( 85.53%) 57. (0.00001) RY ( 8) F 3 s( 0.00%)p 1.00( 8.14%)d11.29( 91.86%) 58. (0.00001) RY ( 9) F 3 s( 16.13%)p 0.77( 12.37%)d 4.43( 71.51%) 59. (0.00000) RY (10) F 3 s( 22.54%)p 2.29( 51.54%)d 1.15( 25.92%) 60. (0.00133) RY ( 1) F 4 s( 68.44%)p 0.43( 29.40%)d 0.03( 2.16%) 0.0000 -0.0022 0.8273 -0.0017 -0.0021 0.5153 0.0000 0.0000 0.0070 0.1685 0.0000 -0.1233 0.0000 -0.0794 -0.0102 61. (0.00039) RY ( 2) F 4 s( 0.00%)p 1.00( 77.48%)d 0.29( 22.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8802 0.0000 0.0000 0.4163 0.0000 -0.2279 0.0000 0.0000 62. (0.00032) RY ( 3) F 4 s( 21.35%)p 3.22( 68.77%)d 0.46( 9.88%) 0.0000 -0.0034 -0.1385 0.4408 -0.0092 0.0386 0.0000 0.0000 -0.0085 0.8283 0.0000 0.2575 0.0000 0.1653 -0.0720 63. (0.00011) RY ( 4) F 4 s( 36.31%)p 0.07( 2.42%)d 1.69( 61.27%) 0.0000 0.0036 -0.0324 0.6017 0.0078 -0.1487 0.0000 0.0000 0.0210 -0.0399 0.0000 -0.7445 0.0000 -0.2412 -0.0123 64. (0.00007) RY ( 5) F 4 s( 35.08%)p 1.02( 35.68%)d 0.83( 29.24%) 65. (0.00004) RY ( 6) F 4 s( 0.17%)p 0.29( 0.05%)d99.99( 99.78%) 66. (0.00003) RY ( 7) F 4 s( 0.00%)p 1.00( 14.47%)d 5.91( 85.53%) 67. (0.00001) RY ( 8) F 4 s( 0.00%)p 1.00( 8.14%)d11.29( 91.86%) 68. (0.00001) RY ( 9) F 4 s( 16.13%)p 0.77( 12.37%)d 4.43( 71.51%) 69. (0.00000) RY (10) F 4 s( 22.53%)p 2.29( 51.58%)d 1.15( 25.89%) 70. (0.00122) RY ( 1) F 5 s( 86.06%)p 0.12( 10.65%)d 0.04( 3.29%) 0.0000 -0.0001 0.9234 0.0887 0.0000 0.0000 0.0054 0.2698 0.0049 0.1835 0.0000 0.0000 0.0404 -0.0188 0.1759 71. (0.00086) RY ( 2) F 5 s( 0.00%)p 1.00( 80.90%)d 0.24( 19.10%) 0.0000 0.0000 0.0000 0.0000 -0.0145 0.8994 0.0000 0.0000 0.0000 0.0000 0.3710 0.2309 0.0000 0.0000 0.0000 72. (0.00070) RY ( 3) F 5 s( 44.91%)p 1.14( 51.15%)d 0.09( 3.94%) 0.0000 -0.0021 -0.1350 0.6564 0.0000 0.0000 -0.0002 -0.1995 -0.0061 0.6868 0.0000 0.0000 0.1489 0.1197 -0.0540 73. (0.00015) RY ( 4) F 5 s( 18.62%)p 1.16( 21.57%)d 3.21( 59.81%) 0.0000 -0.0052 -0.1211 0.4142 0.0000 0.0000 -0.0221 0.4433 0.0079 -0.1367 0.0000 0.0000 -0.1712 -0.7391 -0.1500 74. (0.00008) RY ( 5) F 5 s( 0.00%)p 1.00( 15.65%)d 5.39( 84.35%) 75. (0.00006) RY ( 6) F 5 s( 0.00%)p 1.00( 3.57%)d27.03( 96.43%) 76. (0.00006) RY ( 7) F 5 s( 10.27%)p 0.88( 9.04%)d 7.85( 80.69%) 77. (0.00001) RY ( 8) F 5 s( 8.82%)p 8.21( 72.42%)d 2.13( 18.76%) 78. (0.00001) RY ( 9) F 5 s( 23.76%)p 0.69( 16.41%)d 2.52( 59.83%) 79. (0.00000) RY (10) F 5 s( 7.58%)p 2.53( 19.16%)d 9.67( 73.26%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 12. LP ( 2) F 2 -- -- 89.8 180.2 -- -- -- -- 13. LP ( 3) F 2 -- -- 40.6 90.0 -- -- -- -- 15. LP ( 2) F 3 -- -- 4.7 0.0 -- -- -- -- 16. LP ( 3) F 3 -- -- 90.0 269.8 -- -- -- -- 18. LP ( 2) F 4 -- -- 4.7 180.0 -- -- -- -- 19. LP ( 3) F 4 -- -- 90.0 89.8 -- -- -- -- 20. LP ( 4) F 4 -- -- 89.3 0.0 -- -- -- -- 22. LP ( 2) F 5 -- -- 89.8 179.8 -- -- -- -- 23. LP ( 3) F 5 -- -- 40.6 270.0 -- -- -- -- 24. BD ( 1) S 1- F 2 129.0 90.0 129.5 99.6 7.4 -- -- -- 25. BD ( 1) S 1- F 3 94.3 0.0 96.4 0.0 2.2 89.3 180.0 3.5 26. BD ( 1) S 1- F 5 129.0 270.0 129.5 260.4 7.4 -- -- -- 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. F 3:- S 1-: F 4 62.3/37.7 3.8652 25 20 26 27 20 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 10. LP ( 1) S 1 27. BD*( 1) S 1- F 2 1.82 0.63 0.030 10. LP ( 1) S 1 28. BD*( 1) S 1- F 3 1.26 0.67 0.026 10. LP ( 1) S 1 29. BD*( 1) S 1- F 5 1.82 0.63 0.030 10. LP ( 1) S 1 30. RY ( 1) S 1 0.98 1.44 0.034 10. LP ( 1) S 1 50. RY ( 1) F 3 0.88 2.55 0.042 11. LP ( 1) F 2 28. BD*( 1) S 1- F 3 0.69 1.07 0.024 11. LP ( 1) F 2 36. RY ( 7) S 1 0.75 1.63 0.031 12. LP ( 2) F 2 28. BD*( 1) S 1- F 3 10.33 0.50 0.064 12. LP ( 2) F 2 33. RY ( 4) S 1 2.51 1.18 0.049 12. LP ( 2) F 2 34. RY ( 5) S 1 1.06 1.12 0.031 12. LP ( 2) F 2 35. RY ( 6) S 1 0.61 0.94 0.021 13. LP ( 3) F 2 29. BD*( 1) S 1- F 5 13.36 0.47 0.071 13. LP ( 3) F 2 31. RY ( 2) S 1 0.83 0.97 0.025 13. LP ( 3) F 2 32. RY ( 3) S 1 4.32 1.16 0.063 13. LP ( 3) F 2 36. RY ( 7) S 1 0.56 1.07 0.022 14. LP ( 1) F 3 35. RY ( 6) S 1 1.19 1.43 0.037 15. LP ( 2) F 3 27. BD*( 1) S 1- F 2 2.80 0.44 0.031 15. LP ( 2) F 3 29. BD*( 1) S 1- F 5 2.80 0.44 0.031 15. LP ( 2) F 3 34. RY ( 5) S 1 3.82 1.08 0.057 16. LP ( 3) F 3 27. BD*( 1) S 1- F 2 5.22 0.41 0.041 16. LP ( 3) F 3 29. BD*( 1) S 1- F 5 5.22 0.41 0.041 16. LP ( 3) F 3 33. RY ( 4) S 1 3.47 1.12 0.056 21. LP ( 1) F 5 28. BD*( 1) S 1- F 3 0.69 1.07 0.024 21. LP ( 1) F 5 36. RY ( 7) S 1 0.75 1.63 0.031 22. LP ( 2) F 5 28. BD*( 1) S 1- F 3 10.33 0.50 0.064 22. LP ( 2) F 5 33. RY ( 4) S 1 2.51 1.18 0.049 22. LP ( 2) F 5 34. RY ( 5) S 1 1.06 1.12 0.031 22. LP ( 2) F 5 35. RY ( 6) S 1 0.61 0.94 0.021 23. LP ( 3) F 5 27. BD*( 1) S 1- F 2 13.36 0.47 0.071 23. LP ( 3) F 5 31. RY ( 2) S 1 0.83 0.97 0.025 23. LP ( 3) F 5 32. RY ( 3) S 1 4.32 1.16 0.063 23. LP ( 3) F 5 36. RY ( 7) S 1 0.56 1.07 0.022 24. BD ( 1) S 1- F 2 27. BD*( 1) S 1- F 2 0.72 0.84 0.022 24. BD ( 1) S 1- F 2 28. BD*( 1) S 1- F 3 4.44 0.87 0.056 24. BD ( 1) S 1- F 2 29. BD*( 1) S 1- F 5 2.58 0.84 0.042 25. BD ( 1) S 1- F 3 27. BD*( 1) S 1- F 2 2.07 0.71 0.034 25. BD ( 1) S 1- F 3 28. BD*( 1) S 1- F 3 1.30 0.74 0.028 25. BD ( 1) S 1- F 3 29. BD*( 1) S 1- F 5 2.07 0.71 0.034 25. BD ( 1) S 1- F 3 30. RY ( 1) S 1 1.54 1.52 0.043 26. BD ( 1) S 1- F 5 27. BD*( 1) S 1- F 2 2.58 0.84 0.042 26. BD ( 1) S 1- F 5 28. BD*( 1) S 1- F 3 4.44 0.87 0.056 26. BD ( 1) S 1- F 5 29. BD*( 1) S 1- F 5 0.72 0.84 0.022 from unit 1 to unit 2 10. LP ( 1) S 1 60. RY ( 1) F 4 0.90 2.54 0.043 12. LP ( 2) F 2 61. RY ( 2) F 4 0.05 1.94 0.009 12. LP ( 2) F 2 62. RY ( 3) F 4 0.06 2.25 0.011 22. LP ( 2) F 5 61. RY ( 2) F 4 0.05 1.94 0.009 22. LP ( 2) F 5 62. RY ( 3) F 4 0.06 2.25 0.011 24. BD ( 1) S 1- F 2 60. RY ( 1) F 4 0.19 2.75 0.020 24. BD ( 1) S 1- F 2 62. RY ( 3) F 4 0.07 2.62 0.012 24. BD ( 1) S 1- F 2 63. RY ( 4) F 4 0.09 3.63 0.016 25. BD ( 1) S 1- F 3 60. RY ( 1) F 4 0.39 2.62 0.028 26. BD ( 1) S 1- F 5 60. RY ( 1) F 4 0.19 2.75 0.020 26. BD ( 1) S 1- F 5 62. RY ( 3) F 4 0.07 2.62 0.012 26. BD ( 1) S 1- F 5 63. RY ( 4) F 4 0.09 3.63 0.016 from unit 2 to unit 1 17. LP ( 1) F 4 27. BD*( 1) S 1- F 2 2.35 0.96 0.042 17. LP ( 1) F 4 28. BD*( 1) S 1- F 3 11.70 0.99 0.096 17. LP ( 1) F 4 29. BD*( 1) S 1- F 5 2.35 0.96 0.042 17. LP ( 1) F 4 30. RY ( 1) S 1 1.14 1.77 0.040 17. LP ( 1) F 4 32. RY ( 3) S 1 0.05 1.65 0.008 17. LP ( 1) F 4 35. RY ( 6) S 1 1.15 1.43 0.036 17. LP ( 1) F 4 36. RY ( 7) S 1 0.11 1.55 0.012 17. LP ( 1) F 4 38. RY ( 9) S 1 0.06 1.49 0.008 18. LP ( 2) F 4 27. BD*( 1) S 1- F 2 1.10 0.44 0.020 18. LP ( 2) F 4 28. BD*( 1) S 1- F 3 6.35 0.47 0.049 18. LP ( 2) F 4 29. BD*( 1) S 1- F 5 1.10 0.44 0.020 18. LP ( 2) F 4 30. RY ( 1) S 1 0.54 1.25 0.023 18. LP ( 2) F 4 32. RY ( 3) S 1 0.12 1.12 0.010 18. LP ( 2) F 4 34. RY ( 5) S 1 3.77 1.08 0.057 18. LP ( 2) F 4 36. RY ( 7) S 1 0.12 1.03 0.010 18. LP ( 2) F 4 41. RY ( 2) F 2 0.08 1.89 0.011 18. LP ( 2) F 4 71. RY ( 2) F 5 0.08 1.89 0.011 19. LP ( 3) F 4 27. BD*( 1) S 1- F 2 5.22 0.41 0.041 19. LP ( 3) F 4 29. BD*( 1) S 1- F 5 5.22 0.41 0.041 19. LP ( 3) F 4 31. RY ( 2) S 1 0.39 0.91 0.017 19. LP ( 3) F 4 33. RY ( 4) S 1 3.47 1.12 0.056 19. LP ( 3) F 4 37. RY ( 8) S 1 0.07 1.11 0.008 19. LP ( 3) F 4 41. RY ( 2) F 2 0.07 1.86 0.010 19. LP ( 3) F 4 71. RY ( 2) F 5 0.07 1.86 0.010 20. LP ( 4) F 4 27. BD*( 1) S 1- F 2 24.38 0.54 0.103 20. LP ( 4) F 4 28. BD*( 1) S 1- F 3 82.58 0.58 0.195 20. LP ( 4) F 4 29. BD*( 1) S 1- F 5 24.38 0.54 0.103 20. LP ( 4) F 4 30. RY ( 1) S 1 32.30 1.35 0.186 20. LP ( 4) F 4 34. RY ( 5) S 1 0.36 1.19 0.018 20. LP ( 4) F 4 35. RY ( 6) S 1 0.34 1.01 0.017 20. LP ( 4) F 4 38. RY ( 9) S 1 0.90 1.07 0.028 20. LP ( 4) F 4 44. RY ( 5) F 2 0.06 2.24 0.011 20. LP ( 4) F 4 50. RY ( 1) F 3 0.17 2.45 0.018 20. LP ( 4) F 4 74. RY ( 5) F 5 0.06 2.24 0.011 within unit 2 None above threshold NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (F3S) ------ Lewis -------------------------------------- 1. CR ( 1) S 1 2.00000 -88.71927 2. CR ( 2) S 1 1.99999 -8.68682 3. CR ( 3) S 1 1.99998 -6.17792 4. CR ( 4) S 1 1.99997 -6.17934 5. CR ( 5) S 1 1.99998 -6.17252 6. CR ( 1) F 2 2.00000 -24.77402 7. CR ( 1) F 3 2.00000 -24.70210 9. CR ( 1) F 5 2.00000 -24.77402 10. LP ( 1) S 1 1.99791 -0.63632 27(g),29(g),28(g),30(g) 60(r),50(v) 11. LP ( 1) F 2 1.99787 -1.03731 36(v),28(v) 12. LP ( 2) F 2 1.96812 -0.47350 28(v),33(v),34(v),35(v) 62(r),61(r) 13. LP ( 3) F 2 1.93331 -0.47764 29(v),32(v),31(v),36(v) 14. LP ( 1) F 3 1.99771 -0.96417 35(v) 15. LP ( 2) F 3 1.96461 -0.44108 34(v),27(v),29(v) 16. LP ( 3) F 3 1.93288 -0.41232 27(v),29(v),33(v) 21. LP ( 1) F 5 1.99787 -1.03731 36(v),28(v) 22. LP ( 2) F 5 1.96812 -0.47350 28(v),33(v),34(v),35(v) 62(r),61(r) 23. LP ( 3) F 5 1.93331 -0.47764 27(v),32(v),31(v),36(v) 24. BD ( 1) S 1- F 2 1.98586 -0.84424 28(g),29(g),27(g),60(r) 63(r),62(r) 25. BD ( 1) S 1- F 3 1.98144 -0.71347 27(g),29(g),30(g),28(g) 60(r) 26. BD ( 1) S 1- F 5 1.98586 -0.84424 28(g),27(g),29(g),60(r) 63(r),62(r) ------ non-Lewis ---------------------------------- 27. BD*( 1) S 1- F 2 0.19866 -0.00363 28. BD*( 1) S 1- F 3 0.24409 0.02995 29. BD*( 1) S 1- F 5 0.19866 -0.00363 30. RY ( 1) S 1 0.07434 0.80527 31. RY ( 2) S 1 0.03040 0.49416 32. RY ( 3) S 1 0.01832 0.68205 33. RY ( 4) S 1 0.01730 0.70697 34. RY ( 5) S 1 0.01539 0.64375 35. RY ( 6) S 1 0.00607 0.46273 36. RY ( 7) S 1 0.00465 0.58772 37. RY ( 8) S 1 0.00121 0.69462 38. RY ( 9) S 1 0.00028 0.52840 39. RY (10) S 1 0.00000 4.00775 40. RY ( 1) F 2 0.00122 2.50498 41. RY ( 2) F 2 0.00086 1.45023 42. RY ( 3) F 2 0.00070 2.16083 43. RY ( 4) F 2 0.00015 1.98444 44. RY ( 5) F 2 0.00008 1.69545 45. RY ( 6) F 2 0.00006 1.75154 46. RY ( 7) F 2 0.00006 2.00310 47. RY ( 8) F 2 0.00001 1.35746 48. RY ( 9) F 2 0.00001 2.55796 49. RY (10) F 2 0.00000 1.81003 50. RY ( 1) F 3 0.00135 1.90921 51. RY ( 2) F 3 0.00039 1.46302 52. RY ( 3) F 3 0.00032 1.78008 53. RY ( 4) F 3 0.00011 2.76976 54. RY ( 5) F 3 0.00007 2.22585 55. RY ( 6) F 3 0.00004 1.85640 56. RY ( 7) F 3 0.00003 1.74594 57. RY ( 8) F 3 0.00001 1.79826 58. RY ( 9) F 3 0.00001 2.41161 59. RY (10) F 3 0.00000 1.39183 70. RY ( 1) F 5 0.00122 2.50498 71. RY ( 2) F 5 0.00086 1.45023 72. RY ( 3) F 5 0.00070 2.16083 73. RY ( 4) F 5 0.00015 1.98444 74. RY ( 5) F 5 0.00008 1.69545 75. RY ( 6) F 5 0.00006 1.75154 76. RY ( 7) F 5 0.00006 2.00310 77. RY ( 8) F 5 0.00001 1.35746 78. RY ( 9) F 5 0.00001 2.55796 79. RY (10) F 5 0.00000 1.81003 ------------------------------- Total Lewis 41.64480 ( 98.0736%) Valence non-Lewis 0.64142 ( 1.5105%) Rydberg non-Lewis 0.17660 ( 0.4159%) ------------------------------- Total unit 1 42.46282 (100.0000%) Charge unit 1 0.53718 Molecular unit 2 (F) ------ Lewis -------------------------------------- 8. CR ( 1) F 4 2.00000 -24.70210 17. LP ( 1) F 4 1.99771 -0.96417 28(r),27(r),29(r),35(r) 30(r),36(r),38(r),32(r) 18. LP ( 2) F 4 1.96461 -0.44108 28(r),34(r),27(r),29(r) 30(r),36(r),32(r),41(r) 71(r) 19. LP ( 3) F 4 1.93288 -0.41232 27(r),29(r),33(r),31(r) 37(r),41(r),71(r) 20. LP ( 4) F 4 1.63966 -0.54528 28(r),30(r),27(r),29(r) 38(r),34(r),35(r),50(r) 44(r),74(r) ------ non-Lewis ---------------------------------- 60. RY ( 1) F 4 0.00133 1.90713 61. RY ( 2) F 4 0.00039 1.46302 62. RY ( 3) F 4 0.00032 1.77926 63. RY ( 4) F 4 0.00011 2.78925 64. RY ( 5) F 4 0.00007 2.20967 65. RY ( 6) F 4 0.00004 1.85606 66. RY ( 7) F 4 0.00003 1.74594 67. RY ( 8) F 4 0.00001 1.79826 68. RY ( 9) F 4 0.00001 2.41170 69. RY (10) F 4 0.00000 1.39176 ------------------------------- Total Lewis 9.53486 ( 99.9757%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00232 ( 0.0243%) ------------------------------- Total unit 2 9.53718 (100.0000%) Charge unit 2 -0.53718 $CHOOSE LONE 1 1 2 3 3 3 4 4 5 3 END BOND S 1 2 S 1 3 S 1 5 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C2v symmetry, 4 symmetry operator(s), 4 unique atom permutation(s) 2 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 1 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.08879698 2 2 0 22 0 1.000 0.791 2 8/24 0.08391467 7 42 0 4 0 0.217 0.200 3 8/28 0.08346655 9 8 0 0 0 0.043 0.036 QPNRT(8/28): D(0)=0.10196406; D(w)=0.08346655; dbmax=0.043; dbrms=0.036 Timing(sec): search=0.20; Gram matrix=0.02; minimize=0.00; other=0.13 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 ---- --- --- --- --- --- 1. S 1 1 1 0 1 2. F 1 3 0 0 0 3. F 1 0 3 0 0 4. F 0 0 0 4 0 5. F 1 0 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 36.09 2 36.09 ( S 1- F 3), S 1- F 4, F 3, ( F 4) 3 9.44 ( S 1- F 2), S 1- F 3, S 1- F 4, ( S 1- F 5), F 2, ( F 3), ( F 4), F 5 4 9.44 ( S 1- F 2), S 1- F 4, S 1- F 4, ( S 1- F 5), F 2, ( F 4), ( F 4), F 5 5 3.42 ( S 1- F 2), S 1- F 4, F 2, ( F 4) 6 3.42 S 1- F 4, ( S 1- F 5), ( F 4), F 5 7 1.05 ( S 1- F 2), ( S 1- F 5), S 1, F 2, ( F 4), F 5 8 1.05 ( S 1- F 2), ( S 1- F 3), S 1- F 4, ( S 1- F 5), S 1, F 2, ( F 4), F 5 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 ---- ------ ------ ------ ------ ------ 1. S t 1.0211 0.7560 0.7229 0.7229 0.7560 c --- 0.3649 0.2559 0.2559 0.3649 i --- 0.3912 0.4670 0.4670 0.3912 2. F t 0.7560 3.2440 0.0000 0.0000 0.0000 c 0.3649 --- 0.0000 0.0000 0.0000 i 0.3912 --- 0.0000 0.0000 0.0000 3. F t 0.7229 0.0000 3.2666 0.0000 0.0000 c 0.2559 0.0000 --- 0.0000 0.0000 i 0.4670 0.0000 --- 0.0000 0.0000 4. F t 0.7229 0.0000 0.0000 3.2666 0.0000 c 0.2559 0.0000 0.0000 --- 0.0000 i 0.4670 0.0000 0.0000 --- 0.0000 5. F t 0.7560 0.0000 0.0000 0.0000 3.2440 c 0.3649 0.0000 0.0000 0.0000 --- i 0.3912 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. S 2.9579 1.2415 1.7164 7.9579 2. F 0.7560 0.3649 0.3912 8.0000 3. F 0.7229 0.2559 0.4670 7.9789 4. F 0.7229 0.2559 0.4670 7.9789 5. F 0.7560 0.3649 0.3912 8.0000 $NRTSTR STR ! Wgt=36.09%; rhoNL=0.82034; D(0)=0.10196 LONE 1 1 2 3 3 3 4 4 5 3 END BOND S 1 2 S 1 3 S 1 5 END END STR ! Wgt=36.09%; rhoNL=0.82034; D(0)=0.10196 LONE 1 1 2 3 3 4 4 3 5 3 END BOND S 1 2 S 1 4 S 1 5 END END STR ! Wgt=9.44%; rhoNL=1.27810; D(0)=0.12724 LONE 1 1 2 4 3 2 4 3 5 4 END BOND D 1 3 S 1 4 END END STR ! Wgt=9.44%; rhoNL=1.27810; D(0)=0.12724 LONE 1 1 2 4 3 3 4 2 5 4 END BOND S 1 3 D 1 4 END END STR ! Wgt=3.42%; rhoNL=0.98941; D(0)=0.11197 LONE 1 1 2 4 3 3 4 3 5 3 END BOND S 1 3 S 1 4 S 1 5 END END STR ! Wgt=3.42%; rhoNL=0.98941; D(0)=0.11197 LONE 1 1 2 3 3 3 4 3 5 4 END BOND S 1 2 S 1 3 S 1 4 END END STR ! Wgt=1.05%; rhoNL=2.59461; D(0)=0.18126 LONE 1 2 2 4 3 3 4 3 5 4 END BOND S 1 3 END END STR ! Wgt=1.05%; rhoNL=2.59461; D(0)=0.18126 LONE 1 2 2 4 3 3 4 3 5 4 END BOND S 1 4 END END $END NBO analysis completed in 0.57 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 50998116 words (389.08 MB) Maximum scratch memory used by G16NBO was 18046 words (0.14 MB) Opening RunExU unformatted file "/scratch/webmo-13362/456307/Gau-15391.EUF" Read unf file /scratch/webmo-13362/456307/Gau-15391.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title F4S NAtoms= 5 NBasis= 79 NBsUse= 79 ICharg= 0 Multip= 1 NE= 52 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 5 LenBuf= 2048 NRI=1 N= 5 Recovered energy= -797.459524700 dipole= 0.000000000000 -0.000000000000 0.348373912385 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\F4S1\ZDANOVSKAIA\13-Feb-2020\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ F4S\\0,1\S\F,1,1.59420077\F,1,1.672589872,2,87.32161862\F,1,1.67258987 2,2,87.32161862,3,-173.3830233,0\F,1,1.59420077,2,101.9443133,3,-86.69 151166,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-797.4595247\RMSD=2.7 77e-09\Dipole=-0.0156186,-0.2701797,-0.2193703\Quadrupole=-2.8821528,1 .4897908,1.3923621,0.253582,0.0152897,0.2644903\PG=C02V [C2(S1),SGV(F2 ),SGV'(F2)]\\@ The archive entry for this job was punched. THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 0 minutes 15.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 13 08:43:16 2020.