Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286409/Gau-28241.inp" -scrdir="/scratch/webmo-13362/286409/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 28242. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 16-Aug-2018 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=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=2103/1,12; 99/5=1,9=1/99; --- FCl --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F Cl 1 B1 Variables: B1 1.66427 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.664269 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 -1.088176 2 17 0 0.000000 0.000000 0.576093 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.8218359 14.8218359 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 0.7001713090D+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 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 80 primitive gaussians, 34 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 48.6484534136 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 2.12D-02 NBF= 18 2 7 7 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 7 7 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=1062286. 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) = -559.942750832 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.63069 -24.74414 -9.54053 -7.31065 -7.29209 Alpha occ. eigenvalues -- -7.29209 -1.21866 -0.83310 -0.52314 -0.46713 Alpha occ. eigenvalues -- -0.46713 -0.32854 -0.32854 Alpha virt. eigenvalues -- -0.12148 0.32012 0.38367 0.41869 0.41869 Alpha virt. eigenvalues -- 0.74342 0.74342 0.81952 0.81973 0.86615 Alpha virt. eigenvalues -- 1.12563 1.24288 1.24288 1.57382 1.82429 Alpha virt. eigenvalues -- 1.82431 1.90396 1.90396 2.45167 3.72105 Alpha virt. eigenvalues -- 4.23969 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.63069 -24.74414 -9.54053 -7.31065 -7.29209 1 1 F 1S 0.00001 0.99305 -0.00007 -0.00005 0.00000 2 2S 0.00011 0.01962 -0.00003 -0.00107 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 5 2PZ 0.00004 0.00067 0.00013 -0.00043 0.00000 6 3S -0.00016 0.01484 0.00074 0.00185 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00021 9 3PZ 0.00003 -0.00012 -0.00154 0.00398 0.00000 10 4XX 0.00007 -0.00790 0.00009 -0.00105 0.00000 11 4YY 0.00007 -0.00790 0.00009 -0.00105 0.00000 12 4ZZ -0.00004 -0.00807 -0.00133 0.00217 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00053 16 2 Cl 1S 0.99600 -0.00001 -0.28471 -0.00233 0.00000 17 2S 0.01516 0.00003 1.02231 0.00863 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.99133 20 2PZ -0.00006 0.00011 -0.00784 0.99038 0.00000 21 3S -0.02103 -0.00052 0.07244 0.00063 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.02748 24 3PZ 0.00000 -0.00029 -0.00139 0.03090 0.00000 25 4S 0.00156 -0.00063 -0.01109 -0.00150 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.00724 28 4PZ 0.00000 0.00052 0.00018 -0.00701 0.00000 29 5XX 0.00757 0.00019 -0.01670 0.00046 0.00000 30 5YY 0.00757 0.00019 -0.01670 0.00046 0.00000 31 5ZZ 0.00759 0.00065 -0.01492 -0.00262 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00052 6 7 8 9 10 O O O O O Eigenvalues -- -7.29209 -1.21866 -0.83310 -0.52314 -0.46713 1 1 F 1S 0.00000 -0.22160 0.08097 0.04257 0.00000 2 2S 0.00000 0.49576 -0.17788 -0.07884 0.00000 3 2PX -0.00002 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.56811 5 2PZ 0.00000 0.07805 0.13995 0.49354 0.00000 6 3S 0.00000 0.47756 -0.23699 -0.16646 0.00000 7 3PX 0.00021 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.39020 9 3PZ 0.00000 0.05366 0.07750 0.32957 0.00000 10 4XX 0.00000 0.00450 -0.00089 0.00202 0.00000 11 4YY 0.00000 0.00450 -0.00089 0.00202 0.00000 12 4ZZ 0.00000 0.03304 0.01236 0.03799 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00053 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.02526 16 2 Cl 1S 0.00000 0.02105 0.08198 -0.02046 0.00000 17 2S 0.00000 -0.09375 -0.36594 0.09626 0.00000 18 2PX 0.99133 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.13698 20 2PZ 0.00000 0.04536 0.00023 0.18397 0.00000 21 3S 0.00000 0.17845 0.76573 -0.19569 0.00000 22 3PX 0.02748 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.34526 24 3PZ 0.00000 -0.09437 -0.00456 -0.46014 0.00000 25 4S 0.00000 0.03437 0.27407 -0.17132 0.00000 26 4PX -0.00724 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.16964 28 4PZ 0.00000 0.00191 0.01857 -0.11710 0.00000 29 5XX 0.00000 -0.01385 -0.01342 -0.01325 0.00000 30 5YY 0.00000 -0.01385 -0.01342 -0.01325 0.00000 31 5ZZ 0.00000 0.02793 0.00383 0.05188 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ -0.00052 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 -0.03830 11 12 13 14 15 O O O V V Eigenvalues -- -0.46713 -0.32854 -0.32854 -0.12148 0.32012 1 1 F 1S 0.00000 0.00000 0.00000 -0.05377 0.02530 2 2S 0.00000 0.00000 0.00000 0.08046 -0.03005 3 2PX 0.56811 0.00000 -0.36772 0.00000 0.00000 4 2PY 0.00000 -0.36772 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.44066 0.08802 6 3S 0.00000 0.00000 0.00000 0.41267 -0.40824 7 3PX 0.39020 0.00000 -0.27165 0.00000 0.00000 8 3PY 0.00000 -0.27165 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.41132 -0.18301 10 4XX 0.00000 0.00000 0.00000 -0.02314 0.03279 11 4YY 0.00000 0.00000 0.00000 -0.02314 0.03279 12 4ZZ 0.00000 0.00000 0.00000 -0.01529 -0.06495 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.02526 0.00000 -0.00082 0.00000 0.00000 15 4YZ 0.00000 -0.00082 0.00000 0.00000 0.00000 16 2 Cl 1S 0.00000 0.00000 0.00000 -0.02022 -0.06843 17 2S 0.00000 0.00000 0.00000 0.08928 0.07815 18 2PX -0.13698 0.00000 -0.26152 0.00000 0.00000 19 2PY 0.00000 -0.26152 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.23372 -0.00531 21 3S 0.00000 0.00000 0.00000 -0.22495 -1.40967 22 3PX 0.34526 0.00000 0.68620 0.00000 0.00000 23 3PY 0.00000 0.68620 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.62929 0.04470 25 4S 0.00000 0.00000 0.00000 -0.16391 1.90597 26 4PX 0.16964 0.00000 0.33474 0.00000 0.00000 27 4PY 0.00000 0.33474 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.53837 -0.34619 29 5XX 0.00000 0.00000 0.00000 -0.03965 -0.04043 30 5YY 0.00000 0.00000 0.00000 -0.03965 -0.04043 31 5ZZ 0.00000 0.00000 0.00000 0.09446 -0.20297 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ -0.03830 0.00000 0.01796 0.00000 0.00000 34 5YZ 0.00000 0.01796 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.38367 0.41869 0.41869 0.74342 0.74342 1 1 F 1S -0.02081 0.00000 0.00000 0.00000 0.00000 2 2S -0.10656 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.05891 0.32561 0.00000 4 2PY 0.00000 -0.05891 0.00000 0.00000 0.32561 5 2PZ -0.19285 0.00000 0.00000 0.00000 0.00000 6 3S 0.64645 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.09961 -0.22320 0.00000 8 3PY 0.00000 -0.09961 0.00000 0.00000 -0.22320 9 3PZ 0.12562 0.00000 0.00000 0.00000 0.00000 10 4XX -0.08491 0.00000 0.00000 0.00000 0.00000 11 4YY -0.08491 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.01635 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03003 -0.15393 0.00000 15 4YZ 0.00000 -0.03003 0.00000 0.00000 -0.15393 16 2 Cl 1S -0.01167 0.00000 0.00000 0.00000 0.00000 17 2S 0.03541 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.29055 -0.02592 0.00000 19 2PY 0.00000 0.29055 0.00000 0.00000 -0.02592 20 2PZ 0.27763 0.00000 0.00000 0.00000 0.00000 21 3S -0.17469 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -1.13436 0.09194 0.00000 23 3PY 0.00000 -1.13436 0.00000 0.00000 0.09194 24 3PZ -1.07821 0.00000 0.00000 0.00000 0.00000 25 4S 0.05152 0.00000 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 1.27196 -0.03306 0.00000 27 4PY 0.00000 1.27196 0.00000 0.00000 -0.03306 28 4PZ 1.40357 0.00000 0.00000 0.00000 0.00000 29 5XX -0.05298 0.00000 0.00000 0.00000 0.00000 30 5YY -0.05298 0.00000 0.00000 0.00000 0.00000 31 5ZZ 0.06494 0.00000 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.06792 0.89904 0.00000 34 5YZ 0.00000 0.06792 0.00000 0.00000 0.89904 21 22 23 24 25 V V V V V Eigenvalues -- 0.81952 0.81973 0.86615 1.12563 1.24288 1 1 F 1S 0.00000 0.00000 -0.00758 -0.08431 0.00000 2 2S 0.00000 0.00000 -0.97415 -1.15586 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.87756 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.06388 0.72036 0.00000 6 3S 0.00000 0.00000 1.54736 2.58551 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.08877 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.15785 -0.63088 0.00000 10 4XX 0.00000 0.03683 -0.41119 -0.56193 0.00000 11 4YY 0.00000 -0.03683 -0.41119 -0.56193 0.00000 12 4ZZ 0.00000 0.00000 -0.32512 -0.53909 0.00000 13 4XY 0.04252 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.14177 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Cl 1S 0.00000 0.00000 -0.00664 0.01342 0.00000 17 2S 0.00000 0.00000 0.00964 0.00092 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.01338 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.02902 0.05586 0.00000 21 3S 0.00000 0.00000 -0.14043 0.33212 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.07396 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.15238 -0.27856 0.00000 25 4S 0.00000 0.00000 0.11561 -0.50853 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00000 -0.26802 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 -0.16196 0.51604 0.00000 29 5XX 0.00000 0.86444 -0.41931 0.19834 0.00000 30 5YY 0.00000 -0.86444 -0.41931 0.19834 0.00000 31 5ZZ 0.00000 0.00000 0.81133 -0.31502 0.00000 32 5XY 0.99817 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.33460 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 1.24288 1.57382 1.82429 1.82431 1.90396 1 1 F 1S 0.00000 -0.09579 0.00000 0.00000 0.00000 2 2S 0.00000 -1.39198 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.87756 0.00000 0.00000 0.00000 -0.11533 5 2PZ 0.00000 -0.48791 0.00000 0.00000 0.00000 6 3S 0.00000 3.14930 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.08877 0.00000 0.00000 0.00000 0.17706 9 3PZ 0.00000 1.03246 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.30573 0.00000 0.86545 0.00000 11 4YY 0.00000 -0.30573 0.00000 -0.86545 0.00000 12 4ZZ 0.00000 -1.09364 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.99933 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.14177 0.00000 0.00000 0.00000 0.99685 16 2 Cl 1S 0.00000 0.00884 0.00000 0.00000 0.00000 17 2S 0.00000 0.02437 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.01338 0.00000 0.00000 0.00000 0.02426 20 2PZ 0.00000 -0.00584 0.00000 0.00000 0.00000 21 3S 0.00000 0.32332 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.07396 0.00000 0.00000 0.00000 -0.05980 24 3PZ 0.00000 0.06235 0.00000 0.00000 0.00000 25 4S 0.00000 -0.93406 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY -0.26802 0.00000 0.00000 0.00000 -0.11866 28 4PZ 0.00000 0.76085 0.00000 0.00000 0.00000 29 5XX 0.00000 0.16014 0.00000 -0.05560 0.00000 30 5YY 0.00000 0.16014 0.00000 0.05560 0.00000 31 5ZZ 0.00000 -0.37480 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 -0.06419 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.33460 0.00000 0.00000 0.00000 0.34895 31 32 33 34 V V V V Eigenvalues -- 1.90396 2.45167 3.72105 4.23969 1 1 F 1S 0.00000 -0.00590 -0.59546 0.02708 2 2S 0.00000 -0.95520 -1.37945 -0.09339 3 2PX -0.11533 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 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0.00000 -0.00014 21 3S 0.00010 -0.00246 0.00000 0.00000 0.00235 22 3PX 0.00000 0.00000 -0.00190 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00190 0.00000 24 3PZ -0.00001 0.00165 0.00000 0.00000 0.04474 25 4S 0.00029 -0.00486 0.00000 0.00000 -0.00616 26 4PX 0.00000 0.00000 -0.00319 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 -0.00319 0.00000 28 4PZ 0.00035 -0.00393 0.00000 0.00000 0.01030 29 5XX 0.00000 -0.00003 0.00000 0.00000 -0.00012 30 5YY 0.00000 -0.00003 0.00000 0.00000 -0.00012 31 5ZZ -0.00003 0.00119 0.00000 0.00000 0.00552 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00116 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00116 0.00000 6 7 8 9 10 6 3S 0.62433 7 3PX 0.00000 0.45210 8 3PY 0.00000 0.00000 0.45210 9 3PZ 0.00000 0.00000 0.00000 0.23505 10 4XX 0.00270 0.00000 0.00000 0.00000 0.00018 11 4YY 0.00270 0.00000 0.00000 0.00000 0.00006 12 4ZZ 0.00909 0.00000 0.00000 0.00000 0.00018 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Cl 1S -0.00003 0.00000 0.00000 0.00002 0.00000 17 2S 0.00105 0.00000 0.00000 -0.00042 0.00000 18 2PX 0.00000 0.00028 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00028 0.00000 0.00000 20 2PZ 0.00022 0.00000 0.00000 -0.00573 0.00000 21 3S -0.01962 0.00000 0.00000 0.00267 -0.00003 22 3PX 0.00000 -0.01275 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.01275 0.00000 0.00000 24 3PZ -0.01517 0.00000 0.00000 0.11647 0.00026 25 4S -0.01253 0.00000 0.00000 -0.02237 -0.00015 26 4PX 0.00000 -0.01396 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 -0.01396 0.00000 0.00000 28 4PZ -0.01700 0.00000 0.00000 0.02131 0.00017 29 5XX -0.00016 0.00000 0.00000 -0.00201 0.00000 30 5YY -0.00016 0.00000 0.00000 -0.00201 0.00000 31 5ZZ 0.00160 0.00000 0.00000 0.01446 0.00003 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00537 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00537 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00018 12 4ZZ 0.00018 0.00552 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00128 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00128 16 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.00002 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 20 2PZ 0.00000 -0.00042 0.00000 0.00000 0.00000 21 3S -0.00003 0.00295 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00151 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00151 24 3PZ 0.00026 0.01242 0.00000 0.00000 0.00000 25 4S -0.00015 -0.00101 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00090 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00090 28 4PZ 0.00017 0.00324 0.00000 0.00000 0.00000 29 5XX 0.00000 -0.00013 0.00000 0.00000 0.00000 30 5YY 0.00000 -0.00013 0.00000 0.00000 0.00000 31 5ZZ 0.00003 0.00198 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00028 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00028 16 17 18 19 20 16 2 Cl 1S 2.16133 17 2S -0.16562 2.39478 18 2PX 0.00000 0.00000 2.13978 19 2PY 0.00000 0.00000 0.00000 2.13978 20 2PZ 0.00000 0.00000 0.00000 0.00000 2.03362 21 3S 0.00065 -0.16256 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.12985 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.12985 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03796 25 4S 0.00214 -0.06715 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 -0.01684 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 -0.01684 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00405 29 5XX 0.00006 -0.00368 0.00000 0.00000 0.00000 30 5YY 0.00006 -0.00368 0.00000 0.00000 0.00000 31 5ZZ 0.00006 -0.00435 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 1.32435 22 3PX 0.00000 1.18165 23 3PY 0.00000 0.00000 1.18165 24 3PZ 0.00000 0.00000 0.00000 0.44322 25 4S 0.41076 0.00000 0.00000 0.00000 0.21155 26 4PX 0.00000 0.35970 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.35970 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.06668 0.00000 29 5XX -0.01674 0.00000 0.00000 0.00000 -0.00206 30 5YY -0.01674 0.00000 0.00000 0.00000 -0.00206 31 5ZZ -0.00505 0.00000 0.00000 0.00000 -0.00815 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4PX 0.28177 27 4PY 0.00000 0.28177 28 4PZ 0.00000 0.00000 0.02822 29 5XX 0.00000 0.00000 0.00000 0.00177 30 5YY 0.00000 0.00000 0.00000 0.00059 0.00177 31 5ZZ 0.00000 0.00000 0.00000 -0.00055 -0.00055 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 5ZZ 0.00755 32 5XY 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00358 34 5YZ 0.00000 0.00000 0.00000 0.00358 Gross orbital populations: 1 1 1 F 1S 1.99343 2 2S 0.96670 3 2PX 1.23326 4 2PY 1.23326 5 2PZ 0.77239 6 3S 0.98312 7 3PX 0.75230 8 3PY 0.75230 9 3PZ 0.53496 10 4XX 0.00485 11 4YY 0.00485 12 4ZZ 0.04298 13 4XY 0.00000 14 4XZ 0.00395 15 4YZ 0.00395 16 2 Cl 1S 1.99867 17 2S 1.98818 18 2PX 1.99335 19 2PY 1.99335 20 2PZ 1.98552 21 3S 1.52062 22 3PX 1.39836 23 3PY 1.39836 24 3PZ 0.63256 25 4S 0.49808 26 4PX 0.60838 27 4PY 0.60838 28 4PZ 0.10546 29 5XX -0.02305 30 5YY -0.02305 31 5ZZ 0.01375 32 5XY 0.00000 33 5XZ 0.01040 34 5YZ 0.01040 Condensed to atoms (all electrons): 1 2 1 F 9.198421 0.083869 2 Cl 0.083869 16.633842 Mulliken charges: 1 1 F -0.282289 2 Cl 0.282289 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.282289 2 Cl 0.282289 Electronic spatial extent (au): = 95.1761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9786 Tot= 0.9786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1090 YY= -17.1090 ZZ= -15.5090 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5333 YY= -0.5333 ZZ= 1.0666 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.3786 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2725 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2725 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8617 YYYY= -15.8617 ZZZZ= -62.6149 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2872 XXZZ= -14.4689 YYZZ= -14.4689 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.864845341364D+01 E-N=-1.428904327568D+03 KE= 5.578700316671D+02 Symmetry A1 KE= 4.526829703502D+02 Symmetry A2 KE= 1.373126779082D-51 Symmetry B1 KE= 5.259353065844D+01 Symmetry B2 KE= 5.259353065844D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.630691 136.907992 2 O -24.744136 37.086597 3 O -9.540534 21.555721 4 O -7.310648 20.531046 5 O -7.292094 20.562410 6 O -7.292094 20.562410 7 O -1.218662 3.708684 8 O -0.833105 3.530865 9 O -0.523140 3.020581 10 O -0.467134 2.842562 11 O -0.467134 2.842562 12 O -0.328543 2.891793 13 O -0.328543 2.891793 14 V -0.121476 3.374678 15 V 0.320120 2.042909 16 V 0.383674 2.666358 17 V 0.418695 2.581655 18 V 0.418695 2.581655 19 V 0.743420 2.822696 20 V 0.743420 2.822696 21 V 0.819517 2.620013 22 V 0.819734 2.620012 23 V 0.866149 2.870239 24 V 1.125627 3.831552 25 V 1.242876 4.358930 26 V 1.242876 4.358930 27 V 1.573818 3.246786 28 V 1.824289 2.807781 29 V 1.824307 2.807783 30 V 1.903955 3.103583 31 V 1.903955 3.103583 32 V 2.451666 5.453094 33 V 3.721054 10.990000 34 V 4.239691 14.741365 Total kinetic energy from orbitals= 5.578700316671D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286409/Gau-28242.EIn" output file "/scratch/webmo-13362/286409/Gau-28242.EOu" message file "/scratch/webmo-13362/286409/Gau-28242.EMs" fchk file "/scratch/webmo-13362/286409/Gau-28242.EFC" mat. el file "/scratch/webmo-13362/286409/Gau-28242.EUF" Writing Wrt12E file "/scratch/webmo-13362/286409/Gau-28242.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 595 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /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: FCl NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 F 1 s Cor( 1s) 2.00000 -24.74407 2 F 1 s Val( 2s) 1.94604 -1.13158 3 F 1 s Ryd( 3s) 0.00083 1.71348 4 F 1 s Ryd( 4s) 0.00002 3.24383 5 F 1 px Val( 2p) 1.99525 -0.42969 6 F 1 px Ryd( 3p) 0.00007 1.18318 7 F 1 py Val( 2p) 1.99525 -0.42969 8 F 1 py Ryd( 3p) 0.00007 1.18318 9 F 1 pz Val( 2p) 1.36162 -0.41878 10 F 1 pz Ryd( 3p) 0.00006 1.40130 11 F 1 dxy Ryd( 3d) 0.00000 1.82134 12 F 1 dxz Ryd( 3d) 0.00163 1.82296 13 F 1 dyz Ryd( 3d) 0.00163 1.82296 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.82136 15 F 1 dz2 Ryd( 3d) 0.00450 2.06571 16 Cl 2 s Cor( 1s) 2.00000 -101.62540 17 Cl 2 s Cor( 2s) 2.00000 -9.54548 18 Cl 2 s Val( 3s) 1.93615 -0.81726 19 Cl 2 s Ryd( 4s) 0.00473 0.37786 20 Cl 2 s Ryd( 5s) 0.00000 4.22294 21 Cl 2 px Cor( 2p) 2.00000 -7.29205 22 Cl 2 px Val( 3p) 1.99910 -0.36224 23 Cl 2 px Ryd( 4p) 0.00053 0.42751 24 Cl 2 py Cor( 2p) 2.00000 -7.29205 25 Cl 2 py Val( 3p) 1.99910 -0.36224 26 Cl 2 py Ryd( 4p) 0.00053 0.42751 27 Cl 2 pz Cor( 2p) 1.99999 -7.31070 28 Cl 2 pz Val( 3p) 0.73444 -0.29526 29 Cl 2 pz Ryd( 4p) 0.00640 0.48203 30 Cl 2 dxy Ryd( 3d) 0.00000 0.82246 31 Cl 2 dxz Ryd( 3d) 0.00342 0.87151 32 Cl 2 dyz Ryd( 3d) 0.00342 0.87151 33 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.82268 34 Cl 2 dz2 Ryd( 3d) 0.00523 1.14078 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- F 1 -0.30697 2.00000 7.29816 0.00881 9.30697 Cl 2 0.30697 9.99998 6.66878 0.02427 16.69303 ==================================================================== * Total * 0.00000 11.99998 13.96694 0.03308 26.00000 Natural Population --------------------------------------------------------- Core 11.99998 ( 99.9998% of 12) Valence 13.96694 ( 99.7639% of 14) Natural Minimal Basis 25.96692 ( 99.8728% of 26) Natural Rydberg Basis 0.03308 ( 0.1272% of 26) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2s( 1.95)2p( 5.35)3d( 0.01) Cl 2 [core]3s( 1.94)3p( 4.73)3d( 0.01)4p( 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 25.99223 0.00777 6 1 0 6 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99998 (100.000% of 12) Valence Lewis 13.99225 ( 99.945% of 14) ================== ============================= Total Lewis 25.99223 ( 99.970% of 26) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 26) Rydberg non-Lewis 0.00777 ( 0.030% of 26) ================== ============================= Total non-Lewis 0.00777 ( 0.030% of 26) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) F 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 2. (2.00000) CR ( 1)Cl 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 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 2)Cl 2 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 4. (2.00000) CR ( 3)Cl 2 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 5. (2.00000) CR ( 4)Cl 2 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 6. (1.99999) CR ( 5)Cl 2 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 7. (1.99982) LP ( 1) F 1 s( 92.24%)p 0.08( 7.76%)d 0.00( 0.00%) 0.0000 0.9604 0.0046 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2785 0.0043 0.0000 0.0000 0.0000 0.0000 0.0026 8. (1.99659) LP ( 2) F 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0260 0.0000 0.0000 0.0000 9. (1.99659) LP ( 3) F 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0260 0.0000 0.0000 10. (1.99995) LP ( 1)Cl 2 s( 95.19%)p 0.05( 4.81%)d 0.00( 0.00%) 0.0000 0.0000 0.9756 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2193 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0011 11. (1.99964) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0000 0.0000 0.0000 12. (1.99964) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0000 0.0000 13. (2.00000) BD ( 1) F 1-Cl 2 ( 65.66%) 0.8103* F 1 s( 7.78%)p11.81( 91.88%)d 0.04( 0.34%) 0.0000 0.2779 -0.0242 0.0005 0.0000 0.0000 0.0000 0.0000 0.9585 0.0029 0.0000 0.0000 0.0000 0.0000 0.0583 ( 34.34%) 0.5860*Cl 2 s( 5.39%)p17.42( 93.86%)d 0.14( 0.76%) 0.0000 0.0000 0.2174 -0.0814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9640 0.0962 0.0000 0.0000 0.0000 0.0000 0.0869 ---------------- non-Lewis ---------------------------------------------------- 14. (0.00000) BD*( 1) F 1-Cl 2 ( 34.34%) 0.5860* F 1 s( 7.78%)p11.81( 91.88%)d 0.04( 0.34%) ( 65.66%) -0.8103*Cl 2 s( 5.39%)p17.42( 93.86%)d 0.14( 0.76%) 15. (0.00036) RY ( 1) F 1 s( 0.00%)p 1.00( 20.77%)d 3.81( 79.23%) 0.0000 0.0000 0.0000 0.0000 -0.0233 -0.4552 0.0000 0.0000 0.0000 0.0000 0.0000 0.8901 0.0000 0.0000 0.0000 16. (0.00036) RY ( 2) F 1 s( 0.00%)p 1.00( 20.77%)d 3.81( 79.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0233 -0.4552 0.0000 0.0000 0.0000 0.0000 0.8901 0.0000 0.0000 17. (0.00005) RY ( 3) F 1 s( 67.96%)p 0.09( 6.34%)d 0.38( 25.70%) 18. (0.00001) RY ( 4) F 1 s( 9.08%)p 5.01( 45.46%)d 5.01( 45.47%) 19. (0.00000) RY ( 5) F 1 s( 52.91%)p 0.41( 21.87%)d 0.48( 25.22%) 20. (0.00000) RY ( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY ( 7) F 1 s( 70.03%)p 0.38( 26.70%)d 0.05( 3.27%) 22. (0.00000) RY ( 8) F 1 s( 0.00%)p 1.00( 79.30%)d 0.26( 20.70%) 23. (0.00000) RY ( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY (10) F 1 s( 0.00%)p 1.00( 79.30%)d 0.26( 20.70%) 25. (0.00341) RY ( 1)Cl 2 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 0.0742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9972 0.0000 0.0000 0.0000 26. (0.00341) RY ( 2)Cl 2 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 0.0742 0.0000 0.0000 0.0000 0.0000 0.0000 0.9972 0.0000 0.0000 27. (0.00018) RY ( 3)Cl 2 s( 57.54%)p 0.37( 21.15%)d 0.37( 21.32%) 0.0000 0.0000 0.0101 0.7585 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0656 -0.4551 0.0000 0.0000 0.0000 0.0000 0.4617 28. (0.00001) RY ( 4)Cl 2 s( 5.09%)p 5.66( 28.79%)d13.00( 66.12%) 29. (0.00000) RY ( 5)Cl 2 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.55%) 30. (0.00000) RY ( 6)Cl 2 s( 69.34%)p 0.42( 28.94%)d 0.02( 1.72%) 31. (0.00000) RY ( 7)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY ( 8)Cl 2 s( 67.45%)p 0.33( 22.45%)d 0.15( 10.09%) 33. (0.00000) RY ( 9)Cl 2 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.55%) 34. (0.00000) RY (10)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 =============================================================================== 8. LP ( 2) F 1 -- -- 89.8 180.0 -- -- -- -- 9. LP ( 3) F 1 -- -- 89.8 90.0 -- -- -- -- 11. LP ( 2)Cl 2 -- -- 90.5 180.0 -- -- -- -- 12. LP ( 3)Cl 2 -- -- 90.5 90.0 -- -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 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 8. LP ( 2) F 1 25. RY ( 1)Cl 2 2.78 1.29 0.053 9. LP ( 3) F 1 26. RY ( 2)Cl 2 2.78 1.29 0.053 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (FCl) ------ Lewis -------------------------------------- 1. CR ( 1) F 1 2.00000 -24.74407 2. CR ( 1)Cl 2 2.00000 -101.62540 3. CR ( 2)Cl 2 2.00000 -9.54548 4. CR ( 3)Cl 2 2.00000 -7.29205 5. CR ( 4)Cl 2 2.00000 -7.29205 6. CR ( 5)Cl 2 1.99999 -7.31070 7. LP ( 1) F 1 1.99982 -1.06646 8. LP ( 2) F 1 1.99659 -0.43066 25(v) 9. LP ( 3) F 1 1.99659 -0.43066 26(v) 10. LP ( 1)Cl 2 1.99995 -0.80631 11. LP ( 2)Cl 2 1.99964 -0.36248 12. LP ( 3)Cl 2 1.99964 -0.36248 13. BD ( 1) F 1-Cl 2 2.00000 -0.70218 ------ non-Lewis ---------------------------------- 14. BD*( 1) F 1-Cl 2 0.00000 -0.06596 15. RY ( 1) F 1 0.00036 1.67449 16. RY ( 2) F 1 0.00036 1.67449 17. RY ( 3) F 1 0.00005 1.69528 18. RY ( 4) F 1 0.00001 1.96478 19. RY ( 5) F 1 0.00000 1.67953 20. RY ( 6) F 1 0.00000 1.82134 21. RY ( 7) F 1 0.00000 3.08454 22. RY ( 8) F 1 0.00000 1.33261 23. RY ( 9) F 1 0.00000 1.82136 24. RY (10) F 1 0.00000 1.33261 25. RY ( 1)Cl 2 0.00341 0.86259 26. RY ( 2)Cl 2 0.00341 0.86259 27. RY ( 3)Cl 2 0.00018 0.73648 28. RY ( 4)Cl 2 0.00001 0.88010 29. RY ( 5)Cl 2 0.00000 0.43667 30. RY ( 6)Cl 2 0.00000 2.45368 31. RY ( 7)Cl 2 0.00000 0.82246 32. RY ( 8)Cl 2 0.00000 2.13158 33. RY ( 9)Cl 2 0.00000 0.43667 34. RY (10)Cl 2 0.00000 0.82268 ------------------------------- Total Lewis 25.99223 ( 99.9701%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00777 ( 0.0299%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 3 2 3 END BOND S 1 2 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 621854 words of 99984454 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.00777, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00777 0.00118 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. F 3 1 2. Cl 1 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. F t 3.0000 1.0000 c --- 0.6868 i --- 0.3132 2. Cl t 1.0000 3.0000 c 0.6868 --- i 0.3132 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. F 1.0000 0.6868 0.3132 2. Cl 1.0000 0.6868 0.3132 $NRTSTR STR ! Wgt =100.00% LONE 1 3 2 3 END BOND S 1 2 END END $END Maximum scratch memory used by NBO was 953300 words (7.27 MB) Maximum scratch memory used by G09NBO was 14164 words (0.11 MB) Read Unf file /scratch/webmo-13362/286409/Gau-28242.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title FCl NAtoms= 2 NBasis= 34 NBsUse= 34 ICharg= 0 Multip= 1 NE= 26 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 2 LenBuf= 4000 N= 2 0 0 0 0 Recovered energy= -559.942750832 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\Cl1F1\ZDANOVSKAIA\16-Aug-2018\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \FCl\\0,1\F\Cl,1,1.664269\\Version=EM64L-G09RevD.01\State=1-SG\HF=-559 .9427508\RMSD=4.411e-09\Dipole=0.,0.,0.3850084\Quadrupole=-0.3965071,- 0.3965071,0.7930141,0.,0.,0.\PG=C*V [C*(F1Cl1)]\\@ Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 0 minutes 1.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 16 16:37:51 2018.