Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/391276/Gau-2447917.inp" -scrdir="/scratch/webmo-1704971/391276/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2447919. 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 5-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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=2/1,7; 99/5=1,9=1/99; --------------------- BF3 boron trifluoride --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 Variables: B1 1.31381 B2 1.31381 B3 1.31381 A1 120. A2 120. D1 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.313808 3 9 0 1.137791 0.000000 -0.656904 4 9 0 -1.137791 0.000000 -0.656904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 F 1.313808 0.000000 3 F 1.313808 2.275582 0.000000 4 F 1.313808 2.275582 2.275582 0.000000 Stoichiometry BF3 Framework group D3H[O(B),3C2(F)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.313808 0.000000 3 9 0 -1.137791 -0.656904 0.000000 4 9 0 1.137791 -0.656904 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2741295 10.2741295 5.1370647 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2858890000D+04 0.2153749067D-02 0.4281400000D+03 0.1658229282D-01 0.9752820000D+02 0.8218696441D-01 0.2796930000D+02 0.2766178802D+00 0.8215770000D+01 0.6293157275D+00 0.1112780000D+01 0.1737699247D+00 SP 3 1.00 0.000000000000 0.1324150000D+02 0.1174429423D+00 0.4180999887D-01 0.3001660000D+01 0.9180015486D+00 0.2365749936D+00 0.9128560000D+00 -0.2651048696D-02 0.8162139779D+00 SP 1 1.00 0.000000000000 0.3154540000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.9885630000D-01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3150000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2005000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1142710000D+05 0.1800930156D-02 0.1722350000D+04 0.1374190119D-01 0.3957460000D+03 0.6813340591D-01 0.1151390000D+03 0.2333250202D+00 0.3360260000D+02 0.5890860511D+00 0.4919010000D+01 0.2995050260D+00 SP 3 1.00 0.000000000000 0.5544410000D+02 0.1145360155D+00 0.3546088738D-01 0.1263230000D+02 0.9205121249D+00 0.2374509155D+00 0.3717560000D+01 -0.3378040458D-02 0.8204577080D+00 SP 1 1.00 0.000000000000 0.1165450000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3218920000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.1142710000D+05 0.1800930156D-02 0.1722350000D+04 0.1374190119D-01 0.3957460000D+03 0.6813340591D-01 0.1151390000D+03 0.2333250202D+00 0.3360260000D+02 0.5890860511D+00 0.4919010000D+01 0.2995050260D+00 SP 3 1.00 0.000000000000 0.5544410000D+02 0.1145360155D+00 0.3546088738D-01 0.1263230000D+02 0.9205121249D+00 0.2374509155D+00 0.3717560000D+01 -0.3378040458D-02 0.8204577080D+00 SP 1 1.00 0.000000000000 0.1165450000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3218920000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.1142710000D+05 0.1800930156D-02 0.1722350000D+04 0.1374190119D-01 0.3957460000D+03 0.6813340591D-01 0.1151390000D+03 0.2333250202D+00 0.3360260000D+02 0.5890860511D+00 0.4919010000D+01 0.2995050260D+00 SP 3 1.00 0.000000000000 0.5544410000D+02 0.1145360155D+00 0.3546088738D-01 0.1263230000D+02 0.9205121249D+00 0.2374509155D+00 0.3717560000D+01 -0.3378040458D-02 0.8204577080D+00 SP 1 1.00 0.000000000000 0.1165450000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3218920000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D+00 0.1000000000D+01 **** There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 110.8841097705 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.92D-04 NBF= 45 12 31 20 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 31 20 ExpMin= 3.15D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+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 (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (A2') (E') (E') (A2") (E') (E') (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') (E") (E") (E') (E') (A2") (A2') (E') (E') (E') (E') (E") (E") (A2") (A1') (E') (E') (A1") (A2') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (E") (E") (E') (E') (A1') (E') (E') (E") (E") (A2") (E') (E') (A2') (A1') (E') (E') (A1") (E") (E") (A2') (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=32428609. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -324.679095344 A.U. after 8 cycles NFock= 8 Conv=0.87D-09 -V/T= 2.0028 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A2") (A1') (A2') (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E") (E") (E') (E') (A2") (A2') (E') (E') (E') (E') (E") (E") (A2") (A1') (E') (E') (A1") (A2') (E") (E") (E') (E') (A1') (A1') (A2") (E') (E') (E") (E") (E') (E') (A1') (E') (E') (E") (E") (A2") (E') (E') (A2') (A1') (E') (E') (A1") (E") (E") (A2') (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -24.72502 -24.72502 -24.72501 -6.92221 -1.28671 Alpha occ. eigenvalues -- -1.24877 -1.24877 -0.62335 -0.58686 -0.58686 Alpha occ. eigenvalues -- -0.54659 -0.48194 -0.48194 -0.47268 -0.47268 Alpha occ. eigenvalues -- -0.44030 Alpha virt. eigenvalues -- -0.01749 0.00504 0.03711 0.03711 0.04920 Alpha virt. eigenvalues -- 0.14211 0.18803 0.18803 0.22629 0.22629 Alpha virt. eigenvalues -- 0.24024 0.24380 0.24380 0.27615 0.30020 Alpha virt. eigenvalues -- 0.30938 0.33779 0.33779 0.39099 0.45073 Alpha virt. eigenvalues -- 0.45073 0.49511 0.52703 0.52703 0.52714 Alpha virt. eigenvalues -- 0.52714 0.73960 0.82429 0.82429 1.24989 Alpha virt. eigenvalues -- 1.26804 1.26804 1.29719 1.29719 1.33357 Alpha virt. eigenvalues -- 1.36425 1.38347 1.38347 1.72135 1.72135 Alpha virt. eigenvalues -- 1.72820 1.72820 1.74781 1.78874 1.85905 Alpha virt. eigenvalues -- 1.85905 1.94117 2.02462 2.07948 2.07948 Alpha virt. eigenvalues -- 2.16086 2.16086 2.16757 2.32411 2.33639 Alpha virt. eigenvalues -- 2.41162 2.41162 2.68502 2.68502 2.96789 Alpha virt. eigenvalues -- 2.96789 3.33174 3.46222 3.46222 6.25132 Alpha virt. eigenvalues -- 6.25132 6.25983 6.29444 6.29444 6.31948 Alpha virt. eigenvalues -- 6.34225 6.65697 6.65697 8.97912 8.99939 Alpha virt. eigenvalues -- 8.99939 9.05517 9.05675 9.05675 9.11162 Alpha virt. eigenvalues -- 9.19343 9.24671 9.24671 9.50000 9.50000 Alpha virt. eigenvalues -- 9.64531 9.66379 9.66379 14.95013 66.77860 Alpha virt. eigenvalues -- 66.77860 66.78917 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (A1')--O Eigenvalues -- -24.72502 -24.72502 -24.72501 -6.92221 -1.28671 1 1 B 1S 0.00000 -0.00000 0.00014 0.57820 -0.05728 2 2S 0.00000 0.00000 -0.00050 0.45219 -0.07797 3 2PX 0.00004 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00004 -0.00000 -0.00000 -0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00000 0.00361 0.02894 0.16418 7 3PX -0.00390 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00390 0.00000 0.00000 -0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 -0.00000 0.01111 -0.00651 -0.17183 11 4PX 0.00789 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.00789 -0.00000 0.00000 -0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 -0.00131 0.00197 0.02243 15 5PX 0.00023 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 -0.00023 -0.00000 -0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 -0.00023 -0.00300 -0.01915 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 -0.00038 -0.00000 0.00000 -0.00000 22 6D-2 0.00038 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 -0.00180 -0.00282 0.01488 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 -0.00105 -0.00000 -0.00000 0.00000 27 7D-2 0.00105 0.00000 0.00000 0.00000 0.00000 28 2 F 1S 0.00000 0.44718 0.31620 -0.00018 -0.06912 29 2S 0.00000 0.38527 0.27243 -0.00034 -0.11177 30 2PX -0.00002 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 -0.00069 -0.00048 -0.00034 -0.02670 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 0.01046 0.00739 0.00236 0.33072 34 3PX 0.00006 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00006 -0.00003 -0.00044 -0.04447 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.00000 -0.00917 -0.00597 -0.00825 0.25912 38 4PX 0.00009 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00228 0.00186 0.00657 -0.02994 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.00000 0.01281 -0.00169 0.00092 0.03937 42 5PX -0.00109 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 -0.00420 0.00067 -0.00210 -0.01386 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00000 -0.00007 -0.00010 -0.00020 -0.00067 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 -0.00017 -0.00011 -0.00020 -0.00118 49 6D-2 0.00004 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00022 0.00034 0.00100 -0.00375 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00054 0.00033 0.00110 -0.00695 54 7D-2 -0.00020 0.00000 0.00000 0.00000 0.00000 55 3 F 1S 0.38727 -0.22359 0.31620 -0.00018 -0.06912 56 2S 0.33366 -0.19264 0.27243 -0.00034 -0.11177 57 2PX 0.00051 -0.00031 0.00042 0.00029 0.02313 58 2PY 0.00031 -0.00016 0.00024 0.00017 0.01335 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00905 -0.00523 0.00739 0.00236 0.33072 61 3PX -0.00003 0.00005 0.00003 0.00038 0.03851 62 3PY -0.00005 -0.00003 0.00002 0.00022 0.02224 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.00794 0.00458 -0.00597 -0.00825 0.25912 65 4PX -0.00169 0.00103 -0.00161 -0.00569 0.02593 66 4PY -0.00103 0.00050 -0.00093 -0.00328 0.01497 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S 0.01110 -0.00641 -0.00169 0.00092 0.03937 69 5PX 0.00287 -0.00229 -0.00058 0.00182 0.01200 70 5PY 0.00229 -0.00023 -0.00033 0.00105 0.00693 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 -0.00006 0.00003 -0.00010 -0.00020 -0.00067 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00005 -0.00008 0.00006 0.00010 0.00059 76 6D-2 0.00014 -0.00005 0.00010 0.00018 0.00102 77 7D 0 0.00019 -0.00011 0.00034 0.00100 -0.00375 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 -0.00015 0.00029 -0.00017 -0.00055 0.00348 81 7D-2 -0.00046 0.00015 -0.00029 -0.00096 0.00602 82 4 F 1S -0.38727 -0.22359 0.31620 -0.00018 -0.06912 83 2S -0.33366 -0.19264 0.27243 -0.00034 -0.11177 84 2PX 0.00051 0.00031 -0.00042 -0.00029 -0.02313 85 2PY -0.00031 -0.00016 0.00024 0.00017 0.01335 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00905 -0.00523 0.00739 0.00236 0.33072 88 3PX -0.00003 -0.00005 -0.00003 -0.00038 -0.03851 89 3PY 0.00005 -0.00003 0.00002 0.00022 0.02224 90 3PZ 0.00000 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-0.00000 108 7D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 5PX 0.00766 97 5PY -0.00000 0.00471 98 5PZ 0.00000 -0.00000 0.00344 99 6D 0 0.00000 0.00000 0.00000 0.00002 100 6D+1 0.00000 0.00000 0.00000 -0.00000 0.00001 101 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 102 6D+2 0.00000 0.00000 0.00000 -0.00000 -0.00000 103 6D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 104 7D 0 0.00000 0.00000 0.00000 0.00003 -0.00000 105 7D+1 0.00000 0.00000 0.00000 -0.00000 0.00005 106 7D-1 0.00000 0.00000 0.00000 -0.00000 -0.00000 107 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 108 7D-2 0.00000 0.00000 0.00000 -0.00000 -0.00000 101 102 103 104 105 101 6D-1 0.00000 102 6D+2 0.00000 0.00003 103 6D-2 -0.00000 -0.00000 0.00004 104 7D 0 0.00000 -0.00000 -0.00000 0.00026 105 7D+1 -0.00000 0.00000 0.00000 -0.00000 0.00101 106 7D-1 0.00002 -0.00000 -0.00000 0.00000 -0.00000 107 7D+2 0.00000 0.00007 -0.00000 0.00000 0.00000 108 7D-2 0.00000 0.00000 0.00008 -0.00000 -0.00000 106 107 108 106 7D-1 0.00034 107 7D+2 0.00000 0.00107 108 7D-2 0.00000 -0.00000 0.00091 Gross orbital populations: 1 1 1 B 1S 1.13051 2 2S 0.85569 3 2PX 0.20933 4 2PY 0.20933 5 2PZ 0.09141 6 3S 0.54591 7 3PX 0.21877 8 3PY 0.21877 9 3PZ 0.19781 10 4S -0.27229 11 4PX 0.13323 12 4PY 0.13323 13 4PZ 0.09362 14 5S 0.02098 15 5PX 0.00796 16 5PY 0.00796 17 5PZ 0.00463 18 6D 0 0.01192 19 6D+1 0.01632 20 6D-1 0.01632 21 6D+2 0.04651 22 6D-2 0.04651 23 7D 0 -0.00544 24 7D+1 0.02951 25 7D-1 0.02951 26 7D+2 0.02914 27 7D-2 0.02914 28 2 F 1S 1.07729 29 2S 0.91719 30 2PX 0.42445 31 2PY 0.36344 32 2PZ 0.40003 33 3S 1.07971 34 3PX 0.83092 35 3PY 0.74887 36 3PZ 0.79063 37 4S 0.89786 38 4PX 0.62531 39 4PY 0.47864 40 4PZ 0.61783 41 5S -0.06928 42 5PX 0.03026 43 5PY 0.06084 44 5PZ 0.02777 45 6D 0 0.00010 46 6D+1 0.00000 47 6D-1 0.00012 48 6D+2 0.00031 49 6D-2 0.00011 50 7D 0 0.00126 51 7D+1 0.00003 52 7D-1 0.00388 53 7D+2 0.00393 54 7D-2 0.00309 55 3 F 1S 1.07729 56 2S 0.91719 57 2PX 0.37869 58 2PY 0.40919 59 2PZ 0.40003 60 3S 1.07971 61 3PX 0.76938 62 3PY 0.81040 63 3PZ 0.79063 64 4S 0.89786 65 4PX 0.51531 66 4PY 0.58865 67 4PZ 0.61783 68 5S -0.06928 69 5PX 0.05319 70 5PY 0.03790 71 5PZ 0.02777 72 6D 0 0.00010 73 6D+1 0.00009 74 6D-1 0.00003 75 6D+2 0.00016 76 6D-2 0.00026 77 7D 0 0.00126 78 7D+1 0.00292 79 7D-1 0.00099 80 7D+2 0.00330 81 7D-2 0.00372 82 4 F 1S 1.07729 83 2S 0.91719 84 2PX 0.37869 85 2PY 0.40919 86 2PZ 0.40003 87 3S 1.07971 88 3PX 0.76938 89 3PY 0.81040 90 3PZ 0.79063 91 4S 0.89786 92 4PX 0.51531 93 4PY 0.58865 94 4PZ 0.61783 95 5S -0.06928 96 5PX 0.05319 97 5PY 0.03790 98 5PZ 0.02777 99 6D 0 0.00010 100 6D+1 0.00009 101 6D-1 0.00003 102 6D+2 0.00016 103 6D-2 0.00026 104 7D 0 0.00126 105 7D+1 0.00292 106 7D-1 0.00099 107 7D+2 0.00330 108 7D-2 0.00372 Condensed to atoms (all electrons): 1 2 3 4 1 B 2.944306 0.370657 0.370657 0.370657 2 F 0.370657 8.883234 0.030342 0.030342 3 F 0.370657 0.030342 8.883234 0.030342 4 F 0.370657 0.030342 0.030342 8.883234 Mulliken charges: 1 1 B 0.943725 2 F -0.314575 3 F -0.314575 4 F -0.314575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.943725 2 F -0.314575 3 F -0.314575 4 F -0.314575 Electronic spatial extent (au): = 212.7581 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.1241 YY= -22.1241 ZZ= -18.0680 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3520 YY= -1.3520 ZZ= 2.7040 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.7319 ZZZ= -0.0000 XYY= 0.0000 XXY= 1.7319 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.1909 YYYY= -94.1909 ZZZZ= -12.7188 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -31.3970 XXZZ= -17.5132 YYZZ= -17.5132 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.108841097705D+02 E-N=-9.951292455198D+02 KE= 3.237777573103D+02 Symmetry A1 KE= 2.041003717421D+02 Symmetry A2 KE= 6.493849346943D+00 Symmetry B1 KE= 1.015954080552D+02 Symmetry B2 KE= 1.158812816615D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -24.725017 37.181063 2 (E')--O -24.725017 37.181063 3 (A1')--O -24.725009 37.181376 4 (A1')--O -6.922205 10.849107 5 (A1')--O -1.286708 3.637742 6 (E')--O -1.248775 3.893656 7 (E')--O -1.248775 3.893656 8 (A1')--O -0.623352 3.104357 9 (E')--O -0.586860 2.954942 10 (E')--O -0.586860 2.954942 11 (A2")--O -0.546590 2.547139 12 (E')--O -0.481942 3.247943 13 (E')--O -0.481942 3.247943 14 (E")--O -0.472677 3.246925 15 (E")--O -0.472677 3.246925 16 (A2')--O -0.440296 3.520100 17 (A1')--V -0.017490 0.539487 18 (A2")--V 0.005043 1.637286 19 (E')--V 0.037108 0.243278 20 (E')--V 0.037108 0.243278 21 (A2")--V 0.049202 0.558032 22 (A1')--V 0.142110 1.570559 23 (E')--V 0.188030 0.545274 24 (E')--V 0.188030 0.545274 25 (E")--V 0.226288 0.697394 26 (E")--V 0.226288 0.697394 27 (A1')--V 0.240236 0.632929 28 (E')--V 0.243801 1.170545 29 (E')--V 0.243801 1.170545 30 (A2")--V 0.276154 0.684794 31 (A1')--V 0.300204 0.595875 32 (A2')--V 0.309376 0.660093 33 (E')--V 0.337791 1.021272 34 (E')--V 0.337791 1.021272 35 (A2")--V 0.390991 0.934122 36 (E')--V 0.450733 2.396614 37 (E')--V 0.450733 2.396614 38 (A1')--V 0.495105 3.005874 39 (E")--V 0.527030 1.060184 40 (E")--V 0.527030 1.060184 41 (E')--V 0.527137 0.952883 42 (E')--V 0.527137 0.952883 43 (A1')--V 0.739597 1.533105 44 (E')--V 0.824289 1.824920 45 (E')--V 0.824289 1.824920 46 (A1')--V 1.249890 2.860672 47 (E")--V 1.268038 3.449778 48 (E")--V 1.268038 3.449778 49 (E')--V 1.297190 3.019400 50 (E')--V 1.297190 3.019400 51 (A2")--V 1.333567 3.393468 52 (A2')--V 1.364252 3.556038 53 (E')--V 1.383470 3.229025 54 (E')--V 1.383470 3.229025 55 (E')--V 1.721348 3.512062 56 (E')--V 1.721348 3.512062 57 (E")--V 1.728197 2.930716 58 (E")--V 1.728197 2.930716 59 (A2")--V 1.747811 4.082725 60 (A1')--V 1.788743 4.841385 61 (E')--V 1.859048 5.478717 62 (E')--V 1.859048 5.478717 63 (A1")--V 1.941165 3.092936 64 (A2')--V 2.024619 3.369622 65 (E")--V 2.079480 3.225774 66 (E")--V 2.079480 3.225774 67 (E')--V 2.160857 3.693896 68 (E')--V 2.160857 3.693896 69 (A1')--V 2.167566 3.661057 70 (A1')--V 2.324107 4.189390 71 (A2")--V 2.336389 3.666086 72 (E')--V 2.411622 4.547056 73 (E')--V 2.411622 4.547056 74 (E")--V 2.685018 4.010887 75 (E")--V 2.685018 4.010887 76 (E')--V 2.967894 4.743288 77 (E')--V 2.967894 4.743288 78 (A1')--V 3.331737 5.794287 79 (E')--V 3.462220 5.237661 80 (E')--V 3.462220 5.237661 81 (E")--V 6.251322 15.109731 82 (E")--V 6.251322 15.109731 83 (A2")--V 6.259833 15.110314 84 (E')--V 6.294438 15.123779 85 (E')--V 6.294438 15.123779 86 (A2')--V 6.319480 15.123051 87 (A1')--V 6.342248 15.329245 88 (E')--V 6.656972 15.392082 89 (E')--V 6.656972 15.392082 90 (A1")--V 8.979124 13.709442 91 (E")--V 8.999387 13.734204 92 (E")--V 8.999387 13.734204 93 (A2')--V 9.055170 13.811923 94 (E')--V 9.056750 13.780319 95 (E')--V 9.056750 13.780319 96 (A1')--V 9.111616 13.833209 97 (A2")--V 9.193425 13.930206 98 (E")--V 9.246714 13.961621 99 (E")--V 9.246714 13.961621 100 (E')--V 9.500000 14.190643 101 (E')--V 9.500000 14.190643 102 (A1')--V 9.645305 14.604168 103 (E')--V 9.663795 14.384791 104 (E')--V 9.663795 14.384791 105 (A1')--V 14.950131 37.537520 106 (E')--V 66.778597 163.882135 107 (E')--V 66.778597 163.882135 108 (A1')--V 66.789166 163.887203 Total kinetic energy from orbitals= 3.237777573103D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: BF3 boron trifluoride Storage needed: 35544 in NPA, 47023 in NBO (********** available) GSVD: LWork= -3466 too small for GESVD, short by 32961 words or 32961 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99990 -6.86412 2 B 1 S Val( 2S) 0.37371 0.13868 3 B 1 S Ryd( 4S) 0.00031 6.59676 4 B 1 S Ryd( 5S) 0.00000 7.29114 5 B 1 S Ryd( 3S) 0.00000 0.38854 6 B 1 px Val( 2p) 0.41744 0.12749 7 B 1 px Ryd( 5p) 0.01176 1.34088 8 B 1 px Ryd( 4p) 0.00005 0.86173 9 B 1 px Ryd( 3p) 0.00004 0.24403 10 B 1 py Val( 2p) 0.41744 0.12749 11 B 1 py Ryd( 5p) 0.01176 1.34088 12 B 1 py Ryd( 4p) 0.00005 0.86173 13 B 1 py Ryd( 3p) 0.00004 0.24403 14 B 1 pz Val( 2p) 0.33351 -0.04776 15 B 1 pz Ryd( 5p) 0.00106 1.22463 16 B 1 pz Ryd( 4p) 0.00011 0.86983 17 B 1 pz Ryd( 3p) 0.00001 0.18660 18 B 1 dxy Ryd( 4d) 0.00394 2.79332 19 B 1 dxy Ryd( 3d) 0.00013 1.25932 20 B 1 dxz Ryd( 4d) 0.00247 2.11216 21 B 1 dxz Ryd( 3d) 0.00012 0.75844 22 B 1 dyz Ryd( 4d) 0.00247 2.11216 23 B 1 dyz Ryd( 3d) 0.00012 0.75844 24 B 1 dx2y2 Ryd( 4d) 0.00394 2.79332 25 B 1 dx2y2 Ryd( 3d) 0.00013 1.25932 26 B 1 dz2 Ryd( 4d) 0.00080 2.42073 27 B 1 dz2 Ryd( 3d) 0.00002 0.78798 28 F 2 S Cor( 1S) 1.99989 -24.39567 29 F 2 S Val( 2S) 1.86072 -1.39900 30 F 2 S Ryd( 4S) 0.00027 1.81204 31 F 2 S Ryd( 3S) 0.00011 1.15722 32 F 2 S Ryd( 5S) 0.00000 66.64912 33 F 2 px Val( 2p) 1.94805 -0.45719 34 F 2 px Ryd( 3p) 0.00016 0.37122 35 F 2 px Ryd( 4p) 0.00002 1.75732 36 F 2 px Ryd( 5p) 0.00001 5.86798 37 F 2 py Val( 2p) 1.76969 -0.48954 38 F 2 py Ryd( 3p) 0.00054 0.41254 39 F 2 py Ryd( 4p) 0.00018 2.09371 40 F 2 py Ryd( 5p) 0.00006 5.95922 41 F 2 pz Val( 2p) 1.88412 -0.46050 42 F 2 pz Ryd( 3p) 0.00011 0.33781 43 F 2 pz Ryd( 4p) 0.00006 1.70457 44 F 2 pz Ryd( 5p) 0.00001 5.78647 45 F 2 dxy Ryd( 3d) 0.00220 2.35265 46 F 2 dxy Ryd( 4d) 0.00000 9.17596 47 F 2 dxz Ryd( 3d) 0.00004 1.99787 48 F 2 dxz Ryd( 4d) 0.00000 9.00984 49 F 2 dyz Ryd( 3d) 0.00236 2.20172 50 F 2 dyz Ryd( 4d) 0.00001 9.11195 51 F 2 dx2y2 Ryd( 3d) 0.00335 2.64240 52 F 2 dx2y2 Ryd( 4d) 0.00001 9.23697 53 F 2 dz2 Ryd( 3d) 0.00093 2.23187 54 F 2 dz2 Ryd( 4d) 0.00000 9.09563 55 F 3 S Cor( 1S) 1.99989 -24.39567 56 F 3 S Val( 2S) 1.86072 -1.39900 57 F 3 S Ryd( 4S) 0.00027 1.81204 58 F 3 S Ryd( 3S) 0.00011 1.15722 59 F 3 S Ryd( 5S) 0.00000 66.64912 60 F 3 px Val( 2p) 1.81428 -0.48145 61 F 3 px Ryd( 3p) 0.00044 0.40221 62 F 3 px Ryd( 4p) 0.00014 2.00961 63 F 3 px Ryd( 5p) 0.00005 5.93641 64 F 3 py Val( 2p) 1.90346 -0.46528 65 F 3 py Ryd( 3p) 0.00025 0.38155 66 F 3 py Ryd( 4p) 0.00006 1.84142 67 F 3 py Ryd( 5p) 0.00002 5.89079 68 F 3 pz Val( 2p) 1.88412 -0.46050 69 F 3 pz Ryd( 3p) 0.00011 0.33781 70 F 3 pz Ryd( 4p) 0.00006 1.70457 71 F 3 pz Ryd( 5p) 0.00001 5.78647 72 F 3 dxy Ryd( 3d) 0.00306 2.56996 73 F 3 dxy Ryd( 4d) 0.00001 9.22172 74 F 3 dxz Ryd( 3d) 0.00178 2.15076 75 F 3 dxz Ryd( 4d) 0.00001 9.08642 76 F 3 dyz Ryd( 3d) 0.00062 2.04884 77 F 3 dyz Ryd( 4d) 0.00000 9.03537 78 F 3 dx2y2 Ryd( 3d) 0.00249 2.42509 79 F 3 dx2y2 Ryd( 4d) 0.00000 9.19121 80 F 3 dz2 Ryd( 3d) 0.00093 2.23187 81 F 3 dz2 Ryd( 4d) 0.00000 9.09563 82 F 4 S Cor( 1S) 1.99989 -24.39567 83 F 4 S Val( 2S) 1.86072 -1.39900 84 F 4 S Ryd( 4S) 0.00027 1.81204 85 F 4 S Ryd( 3S) 0.00011 1.15722 86 F 4 S Ryd( 5S) 0.00000 66.64912 87 F 4 px Val( 2p) 1.81428 -0.48145 88 F 4 px Ryd( 3p) 0.00044 0.40221 89 F 4 px Ryd( 4p) 0.00014 2.00961 90 F 4 px Ryd( 5p) 0.00005 5.93641 91 F 4 py Val( 2p) 1.90346 -0.46528 92 F 4 py Ryd( 3p) 0.00025 0.38155 93 F 4 py Ryd( 4p) 0.00006 1.84142 94 F 4 py Ryd( 5p) 0.00002 5.89079 95 F 4 pz Val( 2p) 1.88412 -0.46050 96 F 4 pz Ryd( 3p) 0.00011 0.33781 97 F 4 pz Ryd( 4p) 0.00006 1.70457 98 F 4 pz Ryd( 5p) 0.00001 5.78647 99 F 4 dxy Ryd( 3d) 0.00306 2.56996 100 F 4 dxy Ryd( 4d) 0.00001 9.22172 101 F 4 dxz Ryd( 3d) 0.00178 2.15076 102 F 4 dxz Ryd( 4d) 0.00001 9.08642 103 F 4 dyz Ryd( 3d) 0.00062 2.04884 104 F 4 dyz Ryd( 4d) 0.00000 9.03537 105 F 4 dx2y2 Ryd( 3d) 0.00249 2.42509 106 F 4 dx2y2 Ryd( 4d) 0.00000 9.19121 107 F 4 dz2 Ryd( 3d) 0.00093 2.23187 108 F 4 dz2 Ryd( 4d) 0.00000 9.09563 WARNING: Population inversion found on atom B 1 Population inversion found on atom F 2 Population inversion found on atom F 3 Population inversion found on atom F 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 1.41868 1.99990 1.54210 0.03932 3.58132 F 2 -0.47289 1.99989 7.46259 0.01042 9.47289 F 3 -0.47289 1.99989 7.46259 0.01042 9.47289 F 4 -0.47289 1.99989 7.46259 0.01042 9.47289 ======================================================================= * Total * 0.00000 7.99956 23.92985 0.07058 32.00000 Natural Population -------------------------------------------------------- Core 7.99956 ( 99.9945% of 8) Valence 23.92985 ( 99.7077% of 24) Natural Minimal Basis 31.92942 ( 99.7794% of 32) Natural Rydberg Basis 0.07058 ( 0.2206% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.37)2p( 1.17)4d( 0.01)5p( 0.02) F 2 [core]2S( 1.86)2p( 5.60)3d( 0.01) F 3 [core]2S( 1.86)2p( 5.60)3d( 0.01) F 4 [core]2S( 1.86)2p( 5.60)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 31.59510 0.40490 4 4 0 8 2 1 0.03 2(2) 1.90 31.59510 0.40490 4 4 0 8 2 1 0.03 3(1) 1.80 31.48181 0.51819 4 3 0 9 0 1 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99956 ( 99.995% of 8) Valence Lewis 23.48225 ( 97.843% of 24) ================== ============================ Total Lewis 31.48181 ( 98.381% of 32) ----------------------------------------------------- Valence non-Lewis 0.47703 ( 1.491% of 32) Rydberg non-Lewis 0.04116 ( 0.129% of 32) ================== ============================ Total non-Lewis 0.51819 ( 1.619% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99958) BD ( 1) B 1 - F 2 ( 18.21%) 0.4267* B 1 s( 33.26%)p 2.00( 66.37%)d 0.01( 0.37%) -0.0000 -0.5767 -0.0014 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.8135 -0.0431 0.0034 0.0043 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0543 -0.0040 0.0266 -0.0036 ( 81.79%) 0.9044* F 2 s( 37.37%)p 1.67( 62.41%)d 0.01( 0.22%) 0.0000 -0.6113 -0.0051 -0.0008 0.0001 0.0000 0.0000 0.0000 0.0000 0.7899 -0.0151 -0.0022 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0417 0.0003 0.0218 0.0005 2. (1.99958) BD ( 1) B 1 - F 3 ( 18.21%) 0.4267* B 1 s( 33.26%)p 2.00( 66.37%)d 0.01( 0.37%) 0.0000 0.5767 0.0014 0.0000 -0.0000 -0.7045 -0.0373 0.0029 0.0037 -0.4068 -0.0215 0.0017 0.0021 0.0000 0.0000 0.0000 0.0000 0.0470 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0271 -0.0020 -0.0266 0.0036 ( 81.79%) 0.9044* F 3 s( 37.37%)p 1.67( 62.41%)d 0.01( 0.22%) -0.0000 0.6113 0.0051 0.0008 -0.0001 0.6840 -0.0131 -0.0019 -0.0021 0.3949 -0.0075 -0.0011 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0361 0.0002 0.0000 0.0000 0.0000 0.0000 0.0208 0.0001 -0.0218 -0.0005 3. (1.99958) BD ( 1) B 1 - F 4 ( 18.21%) 0.4267* B 1 s( 33.26%)p 2.00( 66.37%)d 0.01( 0.37%) 0.0000 0.5767 0.0014 0.0000 -0.0000 0.7045 0.0373 -0.0029 -0.0037 -0.4068 -0.0215 0.0017 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0470 0.0034 0.0000 0.0000 0.0000 0.0000 0.0271 -0.0020 -0.0266 0.0036 ( 81.79%) 0.9044* F 4 s( 37.37%)p 1.67( 62.41%)d 0.01( 0.22%) -0.0000 0.6113 0.0051 0.0008 -0.0001 -0.6840 0.0131 0.0019 0.0021 0.3949 -0.0075 -0.0011 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0361 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0208 0.0001 -0.0218 -0.0005 4. (1.99990) CR ( 1) B 1 s(100.00%) 1.0000 -0.0001 -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 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 5. (1.99989) CR ( 1) F 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -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 6. (1.99989) CR ( 1) F 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0001 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 7. (1.99989) CR ( 1) F 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0001 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 8. (0.33468) LP*( 1) B 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 0.0000 0.0000 0.9982 -0.0562 0.0182 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99107) LP ( 1) F 2 s( 62.60%)p 0.60( 37.37%)d 0.00( 0.03%) -0.0002 0.7912 -0.0036 -0.0008 0.0001 0.0000 0.0000 0.0000 0.0000 0.6113 -0.0011 0.0072 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0144 -0.0001 0.0085 0.0002 10. (1.95020) LP ( 2) F 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0044 -0.0015 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0329 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.88656) LP ( 3) F 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 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 0.9994 0.0063 -0.0013 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99107) LP ( 1) F 3 s( 62.60%)p 0.60( 37.37%)d 0.00( 0.03%) -0.0002 0.7912 -0.0036 -0.0008 0.0001 -0.5294 0.0009 -0.0062 -0.0005 -0.3056 0.0005 -0.0036 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0125 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0072 0.0001 0.0085 0.0002 13. (1.95020) LP ( 2) F 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.4997 -0.0022 0.0008 -0.0004 0.8655 0.0038 -0.0013 0.0007 0.0000 0.0000 0.0000 0.0000 0.0165 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0285 0.0002 0.0000 0.0000 14. (1.88656) LP ( 3) F 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 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 0.9994 0.0063 -0.0013 0.0006 0.0000 0.0000 0.0306 -0.0000 0.0177 -0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99107) LP ( 1) F 4 s( 62.60%)p 0.60( 37.37%)d 0.00( 0.03%) -0.0002 0.7912 -0.0036 -0.0008 0.0001 0.5294 -0.0009 0.0062 0.0005 -0.3056 0.0005 -0.0036 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0125 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0072 0.0001 0.0085 0.0002 16. (1.95020) LP ( 2) F 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.4997 0.0022 -0.0008 0.0004 0.8655 0.0038 -0.0013 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0285 0.0002 0.0000 0.0000 17. (1.88656) LP ( 3) F 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 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 0.9994 0.0063 -0.0013 0.0006 0.0000 0.0000 -0.0306 0.0000 0.0177 -0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.01305) RY*( 1) B 1 s( 0.00%)p 1.00( 88.72%)d 0.13( 11.28%) 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0720 0.9387 0.0295 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.3357 -0.0066 0.0000 0.0000 19. (0.01305) RY*( 2) B 1 s( 0.00%)p 1.00( 88.72%)d 0.13( 11.28%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0720 0.9387 0.0295 -0.0050 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3357 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 20. (0.00320) RY*( 3) B 1 s( 0.00%)p 1.00( 12.71%)d 6.87( 87.29%) 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0445 0.3307 -0.0747 0.1008 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9111 -0.2070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.00320) RY*( 4) B 1 s( 0.00%)p 1.00( 12.71%)d 6.87( 87.29%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0445 0.3307 -0.0747 0.1008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9111 -0.2070 -0.0000 -0.0000 22. (0.00259) RY*( 5) B 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9761 0.2174 0.0000 0.0000 0.0000 0.0000 23. (0.00259) RY*( 6) B 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.9761 0.2174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (0.00031) RY*( 7) B 1 s( 99.33%)p 0.00( 0.00%)d 0.01( 0.67%) 0.0000 -0.0046 0.9967 -0.0004 0.0002 -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 -0.0000 0.0000 -0.0545 -0.0607 25. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 99.03%)d 0.01( 0.97%) 26. (0.00000) RY*( 9) B 1 s(100.00%) 27. (0.00000) RY*(10) B 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(11) B 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(12) B 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*(13) B 1 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 31. (0.00000) RY*(14) B 1 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 32. (0.00000) RY*(15) B 1 s( 0.00%)p 1.00( 99.03%)d 0.01( 0.97%) 33. (0.00000) RY*(16) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(17) B 1 s(100.00%) 35. (0.00000) RY*(18) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY*(19) B 1 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 37. (0.00000) RY*(20) B 1 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 38. (0.00000) RY*(21) B 1 s( 0.51%)p 0.00( 0.00%)d99.99( 99.49%) 39. (0.00000) RY*(22) B 1 s( 0.37%)p 0.00( 0.00%)d99.99( 99.63%) 40. (0.00042) RY*( 1) F 2 s( 43.58%)p 1.16( 50.37%)d 0.14( 6.04%) 0.0000 0.0084 0.6156 -0.2382 0.0051 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.6375 -0.0595 0.3059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1867 -0.0926 0.1261 -0.0334 41. (0.00021) RY*( 2) F 2 s( 51.06%)p 0.61( 31.28%)d 0.35( 17.67%) -0.0000 -0.0093 0.3678 0.6125 0.0061 0.0000 0.0000 0.0000 0.0000 0.0164 0.0598 0.5211 0.1934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3870 0.1176 0.1100 0.0306 42. (0.00019) RY*( 3) F 2 s( 0.00%)p 1.00( 58.58%)d 0.71( 41.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0180 0.7339 0.1518 -0.1541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6356 0.1011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (0.00010) RY*( 4) F 2 s( 0.00%)p 1.00( 93.10%)d 0.07( 6.90%) 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 0.0010 -0.5977 0.7300 -0.2020 0.0000 0.0000 0.0000 0.0000 -0.1112 -0.2381 0.0000 0.0000 0.0000 0.0000 44. (0.00004) RY*( 5) F 2 s( 0.00%)p 1.00( 74.69%)d 0.34( 25.31%) 45. (0.00004) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00001) RY*( 7) F 2 s( 50.27%)p 0.99( 49.72%)d 0.00( 0.02%) 47. (0.00001) RY*( 8) F 2 s( 33.64%)p 1.97( 66.34%)d 0.00( 0.03%) 48. (0.00000) RY*( 9) F 2 s( 8.55%)p10.70( 91.45%)d 0.00( 0.00%) 49. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 50. (0.00000) RY*(11) F 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 51. (0.00000) RY*(12) F 2 s( 0.00%)p 1.00(100.00%) 52. (0.00000) RY*(13) F 2 s( 0.00%)p 1.00( 70.15%)d 0.43( 29.85%) 53. (0.00000) RY*(14) F 2 s( 0.00%)p 1.00( 3.37%)d28.63( 96.63%) 54. (0.00000) RY*(15) F 2 s( 0.00%)p 1.00( 93.31%)d 0.07( 6.69%) 55. (0.00000) RY*(16) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 56. (0.00000) RY*(17) F 2 s( 0.00%)p 1.00( 1.44%)d68.66( 98.56%) 57. (0.00000) RY*(18) F 2 s( 0.00%)p 1.00( 5.59%)d16.88( 94.41%) 58. (0.00001) RY*(19) F 2 s( 10.36%)p 0.85( 8.79%)d 7.81( 80.85%) 59. (0.00000) RY*(20) F 2 s( 0.86%)p 1.11( 0.95%)d99.99( 98.19%) 60. (0.00000) RY*(21) F 2 s( 1.66%)p 0.74( 1.23%)d58.62( 97.12%) 61. (0.00000) RY*(22) F 2 s( 0.07%)p 1.31( 0.09%)d99.99( 99.84%) 62. (0.00042) RY*( 1) F 3 s( 43.58%)p 1.16( 50.37%)d 0.14( 6.04%) -0.0000 0.0084 0.6156 -0.2382 0.0051 0.0125 0.5521 0.0515 -0.2649 0.0072 0.3187 0.0297 -0.1530 0.0000 0.0000 0.0000 0.0000 -0.1617 0.0802 0.0000 0.0000 0.0000 0.0000 -0.0933 0.0463 0.1261 -0.0334 63. (0.00021) RY*( 2) F 3 s( 51.06%)p 0.61( 31.28%)d 0.35( 17.67%) 0.0000 -0.0093 0.3678 0.6125 0.0061 -0.0142 -0.0518 -0.4513 -0.1675 -0.0082 -0.0299 -0.2605 -0.0967 0.0000 0.0000 0.0000 0.0000 0.3352 -0.1019 0.0000 0.0000 0.0000 0.0000 0.1935 -0.0588 0.1100 0.0306 64. (0.00019) RY*( 3) F 3 s( 0.00%)p 1.00( 58.58%)d 0.71( 41.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0090 -0.3670 -0.0759 0.0771 0.0156 0.6356 0.1315 -0.1335 0.0000 0.0000 0.0000 0.0000 -0.3178 -0.0505 0.0000 0.0000 0.0000 0.0000 0.5505 0.0875 0.0000 0.0000 65. (0.00010) RY*( 4) F 3 s( 0.00%)p 1.00( 93.10%)d 0.07( 6.90%) 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 0.0010 -0.5977 0.7300 -0.2020 0.0000 0.0000 0.0963 0.2062 0.0556 0.1190 0.0000 0.0000 0.0000 0.0000 66. (0.00004) RY*( 5) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 67. (0.00004) RY*( 6) F 3 s( 0.00%)p 1.00( 74.69%)d 0.34( 25.31%) 68. (0.00000) RY*( 7) F 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 69. (0.00000) RY*( 8) F 3 s( 7.80%)p 7.27( 56.73%)d 4.54( 35.46%) 70. (0.00000) RY*( 9) F 3 s( 2.09%)p43.75( 91.45%)d 3.09( 6.46%) 71. (0.00000) RY*(10) F 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 72. (0.00001) RY*(11) F 3 s( 49.31%)p 1.03( 50.65%)d 0.00( 0.04%) 73. (0.00000) RY*(12) F 3 s( 0.00%)p 1.00(100.00%) 74. (0.00001) RY*(13) F 3 s( 6.72%)p 3.07( 20.62%)d10.80( 72.65%) 75. (0.00000) RY*(14) F 3 s( 0.76%)p 2.44( 1.87%)d99.99( 97.37%) 76. (0.00000) RY*(15) F 3 s( 0.00%)p 1.00( 1.41%)d69.80( 98.59%) 77. (0.00000) RY*(16) F 3 s( 0.00%)p 1.00( 4.22%)d22.71( 95.78%) 78. (0.00001) RY*(17) F 3 s( 29.45%)p 2.32( 68.43%)d 0.07( 2.13%) 79. (0.00000) RY*(18) F 3 s( 0.00%)p 1.00( 1.40%)d70.50( 98.60%) 80. (0.00000) RY*(19) F 3 s( 7.30%)p12.55( 91.62%)d 0.15( 1.09%) 81. (0.00000) RY*(20) F 3 s( 0.25%)p10.93( 2.69%)d99.99( 97.06%) 82. (0.00000) RY*(21) F 3 s( 1.64%)p 0.76( 1.25%)d59.26( 97.11%) 83. (0.00000) RY*(22) F 3 s( 0.07%)p 1.39( 0.09%)d99.99( 99.84%) 84. (0.00042) RY*( 1) F 4 s( 43.58%)p 1.16( 50.37%)d 0.14( 6.04%) 0.0000 0.0084 0.6156 -0.2382 0.0051 -0.0125 -0.5521 -0.0515 0.2649 0.0072 0.3187 0.0297 -0.1530 0.0000 0.0000 0.0000 0.0000 0.1617 -0.0802 0.0000 0.0000 0.0000 0.0000 -0.0933 0.0463 0.1261 -0.0334 85. (0.00021) RY*( 2) F 4 s( 51.06%)p 0.61( 31.28%)d 0.35( 17.67%) -0.0000 -0.0093 0.3678 0.6125 0.0061 0.0142 0.0518 0.4513 0.1675 -0.0082 -0.0299 -0.2605 -0.0967 0.0000 0.0000 0.0000 0.0000 -0.3352 0.1019 0.0000 0.0000 0.0000 0.0000 0.1935 -0.0588 0.1100 0.0306 86. (0.00019) RY*( 3) F 4 s( 0.00%)p 1.00( 58.58%)d 0.71( 41.42%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0090 0.3670 0.0759 -0.0771 0.0156 0.6356 0.1315 -0.1335 0.0000 0.0000 0.0000 0.0000 0.3178 0.0505 0.0000 0.0000 0.0000 0.0000 0.5505 0.0875 0.0000 0.0000 87. (0.00010) RY*( 4) F 4 s( 0.00%)p 1.00( 93.10%)d 0.07( 6.90%) 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 0.0010 -0.5977 0.7300 -0.2020 0.0000 0.0000 -0.0963 -0.2062 0.0556 0.1190 0.0000 0.0000 0.0000 0.0000 88. (0.00004) RY*( 5) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 89. (0.00004) RY*( 6) F 4 s( 0.00%)p 1.00( 74.69%)d 0.34( 25.31%) 90. (0.00000) RY*( 7) F 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 91. (0.00000) RY*( 8) F 4 s( 7.80%)p 7.27( 56.73%)d 4.54( 35.46%) 92. (0.00000) RY*( 9) F 4 s( 2.09%)p43.75( 91.45%)d 3.09( 6.46%) 93. (0.00000) RY*(10) F 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 94. (0.00001) RY*(11) F 4 s( 49.31%)p 1.03( 50.65%)d 0.00( 0.04%) 95. (0.00000) RY*(12) F 4 s( 0.00%)p 1.00(100.00%) 96. (0.00001) RY*(13) F 4 s( 6.72%)p 3.07( 20.62%)d10.80( 72.65%) 97. (0.00000) RY*(14) F 4 s( 0.76%)p 2.44( 1.87%)d99.99( 97.37%) 98. (0.00000) RY*(15) F 4 s( 0.00%)p 1.00( 1.41%)d69.80( 98.59%) 99. (0.00000) RY*(16) F 4 s( 0.00%)p 1.00( 4.22%)d22.71( 95.78%) 100. (0.00001) RY*(17) F 4 s( 29.45%)p 2.32( 68.43%)d 0.07( 2.13%) 101. (0.00000) RY*(18) F 4 s( 0.00%)p 1.00( 1.40%)d70.50( 98.60%) 102. (0.00000) RY*(19) F 4 s( 7.30%)p12.55( 91.62%)d 0.15( 1.09%) 103. (0.00000) RY*(20) F 4 s( 0.25%)p10.93( 2.69%)d99.99( 97.06%) 104. (0.00000) RY*(21) F 4 s( 1.64%)p 0.76( 1.25%)d59.26( 97.11%) 105. (0.00000) RY*(22) F 4 s( 0.07%)p 1.39( 0.09%)d99.99( 99.84%) 106. (0.04745) BD*( 1) B 1 - F 2 ( 81.79%) 0.9044* B 1 s( 33.26%)p 2.00( 66.37%)d 0.01( 0.37%) -0.0000 -0.5767 -0.0014 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.8135 -0.0431 0.0034 0.0043 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0543 -0.0040 0.0266 -0.0036 ( 18.21%) -0.4267* F 2 s( 37.37%)p 1.67( 62.41%)d 0.01( 0.22%) 0.0000 -0.6113 -0.0051 -0.0008 0.0001 0.0000 0.0000 0.0000 0.0000 0.7899 -0.0151 -0.0022 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0417 0.0003 0.0218 0.0005 107. (0.04745) BD*( 1) B 1 - F 3 ( 81.79%) 0.9044* B 1 s( 33.26%)p 2.00( 66.37%)d 0.01( 0.37%) 0.0000 0.5767 0.0014 0.0000 -0.0000 -0.7045 -0.0373 0.0029 0.0037 -0.4068 -0.0215 0.0017 0.0021 0.0000 0.0000 0.0000 0.0000 0.0470 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0271 -0.0020 -0.0266 0.0036 ( 18.21%) -0.4267* F 3 s( 37.37%)p 1.67( 62.41%)d 0.01( 0.22%) -0.0000 0.6113 0.0051 0.0008 -0.0001 0.6840 -0.0131 -0.0019 -0.0021 0.3949 -0.0075 -0.0011 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0361 0.0002 0.0000 0.0000 0.0000 0.0000 0.0208 0.0001 -0.0218 -0.0005 108. (0.04745) BD*( 1) B 1 - F 4 ( 81.79%) 0.9044* B 1 s( 33.26%)p 2.00( 66.37%)d 0.01( 0.37%) 0.0000 0.5767 0.0014 0.0000 -0.0000 0.7045 0.0373 -0.0029 -0.0037 -0.4068 -0.0215 0.0017 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0470 0.0034 0.0000 0.0000 0.0000 0.0000 0.0271 -0.0020 -0.0266 0.0036 ( 18.21%) -0.4267* F 4 s( 37.37%)p 1.67( 62.41%)d 0.01( 0.22%) -0.0000 0.6113 0.0051 0.0008 -0.0001 -0.6840 0.0131 0.0019 0.0021 0.3949 -0.0075 -0.0011 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0361 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0208 0.0001 -0.0218 -0.0005 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-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*( 1) B 1 -- -- 0.0 0.0 -- -- -- -- 9. LP ( 1) F 2 -- -- 90.0 90.0 -- -- -- -- 10. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 11. LP ( 3) F 2 -- -- 0.0 0.0 -- -- -- -- 12. LP ( 1) F 3 -- -- 90.0 210.0 -- -- -- -- 13. LP ( 2) F 3 -- -- 90.0 120.0 -- -- -- -- 14. LP ( 3) F 3 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 1) F 4 -- -- 90.0 330.0 -- -- -- -- 16. LP ( 2) F 4 -- -- 90.0 60.0 -- -- -- -- 17. LP ( 3) F 4 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 - F 2 / 18. RY*( 1) B 1 0.69 2.61 0.038 2. BD ( 1) B 1 - F 3 / 19. RY*( 2) B 1 0.52 2.61 0.033 3. BD ( 1) B 1 - F 4 / 19. RY*( 2) B 1 0.52 2.61 0.033 5. CR ( 1) F 2 / 18. RY*( 1) B 1 3.50 25.89 0.270 6. CR ( 1) F 3 / 18. RY*( 1) B 1 0.88 25.89 0.135 6. CR ( 1) F 3 / 19. RY*( 2) B 1 2.63 25.89 0.234 7. CR ( 1) F 4 / 18. RY*( 1) B 1 0.88 25.89 0.135 7. CR ( 1) F 4 / 19. RY*( 2) B 1 2.63 25.89 0.234 8. LP*( 1) B 1 / 28. RY*( 11) B 1 2.73 0.93 0.110 9. LP ( 1) F 2 / 18. RY*( 1) B 1 10.97 2.55 0.149 9. LP ( 1) F 2 / 36. RY*( 19) B 1 0.67 1.97 0.033 9. LP ( 1) F 2 /107. BD*( 1) B 1 - F 3 0.74 1.50 0.030 9. LP ( 1) F 2 /108. BD*( 1) B 1 - F 4 0.74 1.50 0.030 10. LP ( 2) F 2 / 19. RY*( 2) B 1 2.14 1.95 0.058 10. LP ( 2) F 2 / 20. RY*( 3) B 1 1.37 2.91 0.057 10. LP ( 2) F 2 /107. BD*( 1) B 1 - F 3 12.14 0.91 0.094 10. LP ( 2) F 2 /108. BD*( 1) B 1 - F 4 12.14 0.91 0.094 11. LP ( 3) F 2 / 8. LP*( 1) B 1 44.34 0.41 0.128 11. LP ( 3) F 2 / 22. RY*( 5) B 1 2.37 2.40 0.069 11. LP ( 3) F 2 / 28. RY*( 11) B 1 0.79 1.34 0.030 12. LP ( 1) F 3 / 18. RY*( 1) B 1 2.74 2.55 0.075 12. LP ( 1) F 3 / 19. RY*( 2) B 1 8.23 2.55 0.129 12. LP ( 1) F 3 / 30. RY*( 13) B 1 0.50 1.97 0.028 12. LP ( 1) F 3 /106. BD*( 1) B 1 - F 2 0.74 1.50 0.030 12. LP ( 1) F 3 /108. BD*( 1) B 1 - F 4 0.74 1.50 0.030 13. LP ( 2) F 3 / 18. RY*( 1) B 1 1.61 1.95 0.050 13. LP ( 2) F 3 / 19. RY*( 2) B 1 0.54 1.95 0.029 13. LP ( 2) F 3 / 21. RY*( 4) B 1 1.03 2.91 0.049 13. LP ( 2) F 3 /106. BD*( 1) B 1 - F 2 12.14 0.91 0.094 13. LP ( 2) F 3 /108. BD*( 1) B 1 - F 4 12.14 0.91 0.094 14. LP ( 3) F 3 / 8. LP*( 1) B 1 44.34 0.41 0.128 14. LP ( 3) F 3 / 22. RY*( 5) B 1 0.59 2.40 0.035 14. LP ( 3) F 3 / 23. RY*( 6) B 1 1.78 2.40 0.060 14. LP ( 3) F 3 / 28. RY*( 11) B 1 0.79 1.34 0.030 15. LP ( 1) F 4 / 18. RY*( 1) B 1 2.74 2.55 0.075 15. LP ( 1) F 4 / 19. RY*( 2) B 1 8.23 2.55 0.129 15. LP ( 1) F 4 / 30. RY*( 13) B 1 0.50 1.97 0.028 15. LP ( 1) F 4 /106. BD*( 1) B 1 - F 2 0.74 1.50 0.030 15. LP ( 1) F 4 /107. BD*( 1) B 1 - F 3 0.74 1.50 0.030 16. LP ( 2) F 4 / 18. RY*( 1) B 1 1.61 1.95 0.050 16. LP ( 2) F 4 / 19. RY*( 2) B 1 0.54 1.95 0.029 16. LP ( 2) F 4 / 21. RY*( 4) B 1 1.03 2.91 0.049 16. LP ( 2) F 4 /106. BD*( 1) B 1 - F 2 12.14 0.91 0.094 16. LP ( 2) F 4 /107. BD*( 1) B 1 - F 3 12.14 0.91 0.094 17. LP ( 3) F 4 / 8. LP*( 1) B 1 44.34 0.41 0.128 17. LP ( 3) F 4 / 22. RY*( 5) B 1 0.59 2.40 0.035 17. LP ( 3) F 4 / 23. RY*( 6) B 1 1.78 2.40 0.060 17. LP ( 3) F 4 / 28. RY*( 11) B 1 0.79 1.34 0.030 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BF3) 1. BD ( 1) B 1 - F 2 1.99958 -1.12300 18(g) 2. BD ( 1) B 1 - F 3 1.99958 -1.12300 19(g) 3. BD ( 1) B 1 - F 4 1.99958 -1.12300 19(g) 4. CR ( 1) B 1 1.99990 -6.86408 5. CR ( 1) F 2 1.99989 -24.39658 18(v) 6. CR ( 1) F 3 1.99989 -24.39658 19(v),18(v) 7. CR ( 1) F 4 1.99989 -24.39658 19(v),18(v) 8. LP*( 1) B 1 0.33468 -0.05190 28(g) 9. LP ( 1) F 2 1.99107 -1.05731 18(v),107(v),108(v),36(v) 10. LP ( 2) F 2 1.95020 -0.45870 107(v),108(v),19(v),20(v) 11. LP ( 3) F 2 1.88656 -0.46218 8(v),22(v),28(v) 12. LP ( 1) F 3 1.99107 -1.05731 19(v),18(v),106(v),108(v) 30(v) 13. LP ( 2) F 3 1.95020 -0.45870 106(v),108(v),18(v),21(v) 19(v) 14. LP ( 3) F 3 1.88656 -0.46218 8(v),23(v),28(v),22(v) 15. LP ( 1) F 4 1.99107 -1.05731 19(v),18(v),106(v),107(v) 30(v) 16. LP ( 2) F 4 1.95020 -0.45870 106(v),107(v),18(v),21(v) 19(v) 17. LP ( 3) F 4 1.88656 -0.46218 8(v),23(v),28(v),22(v) 18. RY*( 1) B 1 0.01305 1.49137 19. RY*( 2) B 1 0.01305 1.49137 20. RY*( 3) B 1 0.00320 2.45339 21. RY*( 4) B 1 0.00320 2.45339 22. RY*( 5) B 1 0.00259 1.93617 23. RY*( 6) B 1 0.00259 1.93617 24. RY*( 7) B 1 0.00031 6.71778 25. RY*( 8) B 1 0.00000 0.24330 26. RY*( 9) B 1 0.00000 7.28620 27. RY*( 10) B 1 0.00000 1.22427 28. RY*( 11) B 1 0.00000 0.87417 29. RY*( 12) B 1 0.00000 0.18675 30. RY*( 13) B 1 0.00000 0.91377 31. RY*( 14) B 1 0.00000 1.37281 32. RY*( 15) B 1 0.00000 0.24330 33. RY*( 16) B 1 0.00000 0.93444 34. RY*( 17) B 1 0.00000 0.38806 35. RY*( 18) B 1 0.00000 0.93444 36. RY*( 19) B 1 0.00000 0.91384 37. RY*( 20) B 1 0.00000 1.37274 38. RY*( 21) B 1 0.00000 2.34287 39. RY*( 22) B 1 0.00000 0.72309 40. RY*( 1) F 2 0.00042 1.07152 41. RY*( 2) F 2 0.00021 3.37415 42. RY*( 3) F 2 0.00019 1.07536 43. RY*( 4) F 2 0.00010 1.55040 44. RY*( 5) F 2 0.00004 2.21493 45. RY*( 6) F 2 0.00004 2.43244 46. RY*( 7) F 2 0.00001 0.43681 47. RY*( 8) F 2 0.00001 1.65438 48. RY*( 9) F 2 0.00000 5.51586 49. RY*( 10) F 2 0.00000 0.91816 50. RY*( 11) F 2 0.00000 66.61472 51. RY*( 12) F 2 0.00000 5.90010 52. RY*( 13) F 2 0.00000 1.68858 53. RY*( 14) F 2 0.00000 8.74084 54. RY*( 15) F 2 0.00000 5.80692 55. RY*( 16) F 2 0.00000 8.57528 56. RY*( 17) F 2 0.00000 2.23463 57. RY*( 18) F 2 0.00000 8.54090 58. RY*( 19) F 2 0.00001 2.24037 59. RY*( 20) F 2 0.00000 8.95829 60. RY*( 21) F 2 0.00000 2.36024 61. RY*( 22) F 2 0.00000 9.06700 62. RY*( 1) F 3 0.00042 1.07152 63. RY*( 2) F 3 0.00021 3.37415 64. RY*( 3) F 3 0.00019 1.07536 65. RY*( 4) F 3 0.00010 1.55040 66. RY*( 5) F 3 0.00004 2.43244 67. RY*( 6) F 3 0.00004 2.21493 68. RY*( 7) F 3 0.00000 66.61474 69. RY*( 8) F 3 0.00000 1.73540 70. RY*( 9) F 3 0.00000 5.83676 71. RY*( 10) F 3 0.00000 0.91816 72. RY*( 11) F 3 0.00001 0.43209 73. RY*( 12) F 3 0.00000 5.90010 74. RY*( 13) F 3 0.00001 2.02245 75. RY*( 14) F 3 0.00000 8.87888 76. RY*( 15) F 3 0.00000 2.23785 77. RY*( 16) F 3 0.00000 8.54724 78. RY*( 17) F 3 0.00001 1.68780 79. RY*( 18) F 3 0.00000 8.56572 80. RY*( 19) F 3 0.00000 5.65621 81. RY*( 20) F 3 0.00000 8.79334 82. RY*( 21) F 3 0.00000 2.36173 83. RY*( 22) F 3 0.00000 9.06462 84. RY*( 1) F 4 0.00042 1.07152 85. RY*( 2) F 4 0.00021 3.37415 86. RY*( 3) F 4 0.00019 1.07536 87. RY*( 4) F 4 0.00010 1.55040 88. RY*( 5) F 4 0.00004 2.43244 89. RY*( 6) F 4 0.00004 2.21493 90. RY*( 7) F 4 0.00000 66.61474 91. RY*( 8) F 4 0.00000 1.73540 92. RY*( 9) F 4 0.00000 5.83676 93. RY*( 10) F 4 0.00000 0.91816 94. RY*( 11) F 4 0.00001 0.43209 95. RY*( 12) F 4 0.00000 5.90010 96. RY*( 13) F 4 0.00001 2.02245 97. RY*( 14) F 4 0.00000 8.87888 98. RY*( 15) F 4 0.00000 2.23785 99. RY*( 16) F 4 0.00000 8.54724 100. RY*( 17) F 4 0.00001 1.68780 101. RY*( 18) F 4 0.00000 8.56572 102. RY*( 19) F 4 0.00000 5.65621 103. RY*( 20) F 4 0.00000 8.79334 104. RY*( 21) F 4 0.00000 2.36173 105. RY*( 22) F 4 0.00000 9.06462 106. BD*( 1) B 1 - F 2 0.04745 0.44677 107. BD*( 1) B 1 - F 3 0.04745 0.44677 108. BD*( 1) B 1 - F 4 0.04745 0.44677 ------------------------------- Total Lewis 31.48181 ( 98.3807%) Valence non-Lewis 0.47703 ( 1.4907%) Rydberg non-Lewis 0.04116 ( 0.1286%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\B1F3\ESSELMAN\05-Jul-2026 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\BF3 boron tr ifluoride\\0,1\B\F,1,1.313808\F,1,1.31380791,2,120.0000023\F,1,1.31380 791,2,120.0000023,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A1'\HF=-3 24.6790953\RMSD=8.652e-10\Dipole=0.,0.,0.\Quadrupole=-1.0051844,2.0103 689,-1.0051844,0.,0.,0.\PG=D03H [O(B1),3C2(F1)]\\@ The archive entry for this job was punched. WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 1 minutes 24.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 5 09:49:40 2026.