Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/392034/Gau-2621869.inp" -scrdir="/scratch/webmo-1704971/392034/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2621870. 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 7-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; ------------------ C2H5F fluoroethane ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 F 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.5097 B2 1.4052 B3 1.09237 B4 1.09237 B5 1.09346 B6 1.09138 B7 1.09138 A1 109.87939 A2 112.0546 A3 112.0546 A4 109.83144 A5 110.8066 A6 110.8066 D1 118.50807 D2 -118.50807 D3 180. D4 -60.37006 D5 60.37006 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509696 3 9 0 1.321468 0.000000 1.987523 4 1 0 -0.483219 0.889680 1.919870 5 1 0 -0.483219 -0.889680 1.919870 6 1 0 -1.028613 0.000000 -0.370961 7 1 0 0.504385 0.886798 -0.387673 8 1 0 0.504385 -0.886798 -0.387673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509696 0.000000 3 F 2.386739 1.405203 0.000000 4 H 2.170468 1.092371 2.013207 0.000000 5 H 2.170468 1.092371 2.013207 1.779360 0.000000 6 H 1.093461 2.143575 3.329463 2.517319 2.517319 7 H 1.091378 2.154257 2.663756 2.510005 3.075060 8 H 1.091378 2.154257 2.663756 3.075060 2.510005 6 7 8 6 H 0.000000 7 H 1.771093 0.000000 8 H 1.771093 1.773596 0.000000 Stoichiometry C2H5F Framework group CS[SG(C2HF),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132593 -0.439035 0.000000 2 6 0 0.000000 0.559171 0.000000 3 9 0 -1.232222 -0.116272 0.000000 4 1 0 0.011785 1.192894 0.889680 5 1 0 0.011785 1.192894 -0.889680 6 1 0 2.091008 0.087365 0.000000 7 1 0 1.089933 -1.073759 0.886798 8 1 0 1.089933 -1.073759 -0.886798 --------------------------------------------------------------------- Rotational constants (GHZ): 36.2241720 9.3001388 8.1603173 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 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 80 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 111 basis functions, 166 primitive gaussians, 117 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 78.9339961198 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 111 RedAO= T EigKep= 1.61D-04 NBF= 74 37 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 74 37 ExpMin= 4.38D-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 (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=34428108. 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) = -179.127043494 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.65679 -10.24803 -10.17340 -1.18554 -0.77149 Alpha occ. eigenvalues -- -0.63638 -0.50050 -0.49993 -0.45589 -0.40291 Alpha occ. eigenvalues -- -0.40077 -0.34724 -0.33992 Alpha virt. eigenvalues -- 0.00591 0.02698 0.03901 0.03961 0.06565 Alpha virt. eigenvalues -- 0.07494 0.08030 0.12734 0.13528 0.14718 Alpha virt. eigenvalues -- 0.17080 0.17120 0.19849 0.23098 0.23420 Alpha virt. eigenvalues -- 0.28624 0.29870 0.31646 0.35866 0.38501 Alpha virt. eigenvalues -- 0.43508 0.45060 0.46239 0.49622 0.54169 Alpha virt. eigenvalues -- 0.56359 0.56608 0.59988 0.62550 0.68274 Alpha virt. eigenvalues -- 0.70395 0.71430 0.80243 0.88251 0.89150 Alpha virt. eigenvalues -- 0.98457 1.00762 1.09643 1.16744 1.19463 Alpha virt. eigenvalues -- 1.20997 1.25467 1.35648 1.39843 1.42923 Alpha virt. eigenvalues -- 1.44543 1.59221 1.70830 1.70949 1.71818 Alpha virt. eigenvalues -- 1.85127 1.88042 1.94062 2.00167 2.06456 Alpha virt. eigenvalues -- 2.13711 2.19784 2.23022 2.23341 2.25055 Alpha virt. eigenvalues -- 2.31828 2.40439 2.41649 2.50995 2.58582 Alpha virt. eigenvalues -- 2.58942 2.65614 2.69753 2.76341 2.78299 Alpha virt. eigenvalues -- 2.80541 3.16231 3.23505 3.23605 3.25668 Alpha virt. eigenvalues -- 3.31325 3.32654 3.37125 3.41965 3.44602 Alpha virt. eigenvalues -- 3.48322 3.52635 4.18266 4.20082 4.21414 Alpha virt. eigenvalues -- 4.22286 4.48332 6.32962 6.36865 6.55221 Alpha virt. eigenvalues -- 9.12169 9.12235 9.34048 9.34460 9.68087 Alpha virt. eigenvalues -- 23.87416 23.98977 66.83621 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.65679 -10.24803 -10.17340 -1.18554 -0.77149 1 1 C 1S 0.00000 0.00097 0.56293 -0.00456 -0.08588 2 2S -0.00001 0.00075 0.46314 -0.00691 -0.13284 3 2PX -0.00007 -0.00038 -0.00014 -0.00474 -0.01803 4 2PY 0.00001 0.00031 0.00022 0.00168 0.02080 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00023 0.00082 0.01990 0.01513 0.34505 7 3PX 0.00029 0.00088 0.00095 -0.01335 -0.03338 8 3PY -0.00007 -0.00046 -0.00090 0.00444 0.03550 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00229 0.00296 -0.00751 0.04561 0.18754 11 4PX 0.00161 0.00060 0.00144 -0.02670 -0.00616 12 4PY -0.00036 -0.00015 -0.00113 0.00787 0.01207 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00738 0.00270 -0.01030 -0.09963 0.05868 15 5PX -0.00189 -0.00036 0.00097 0.02577 -0.00782 16 5PY 0.00092 0.00080 -0.00072 -0.01370 0.00432 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00002 0.00001 0.00008 -0.00099 -0.00239 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 -0.00003 -0.00002 0.00094 0.00027 22 6D-2 -0.00003 -0.00003 0.00011 -0.00050 -0.00375 23 7D 0 0.00009 0.00028 0.00070 0.00139 -0.00271 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 -0.00020 0.00032 -0.00014 0.00004 -0.00199 27 7D-2 0.00025 0.00181 0.00127 -0.00709 -0.00839 28 2 C 1S 0.00003 0.56309 -0.00099 -0.03180 -0.07461 29 2S -0.00011 0.46322 -0.00088 -0.04853 -0.11603 30 2PX 0.00013 -0.00086 0.00040 -0.03835 0.04236 31 2PY 0.00010 -0.00076 -0.00035 -0.02142 -0.01365 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.00006 0.01915 0.00078 0.12645 0.31256 34 3PX -0.00121 0.00037 -0.00064 -0.04810 0.05984 35 3PY -0.00079 0.00177 0.00071 -0.02873 -0.02966 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.00539 -0.01037 0.00415 -0.03522 0.16960 38 4PX -0.00113 0.00152 -0.00064 -0.00811 0.02352 39 4PY -0.00251 0.00327 0.00030 0.02022 -0.01256 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.00840 -0.00498 0.00717 0.11290 -0.04186 42 5PX -0.00045 -0.00061 0.00142 0.00898 -0.00715 43 5PY 0.00229 -0.00049 -0.00142 -0.02823 0.01411 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00003 0.00011 -0.00001 -0.00682 -0.00102 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 0.00012 -0.00014 -0.00004 0.00580 -0.00098 49 6D-2 0.00011 0.00004 -0.00007 0.00896 -0.00621 50 7D 0 -0.00092 0.00192 0.00100 -0.00120 -0.00600 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 0.00035 -0.00063 -0.00007 0.00289 -0.00005 54 7D-2 0.00060 -0.00018 0.00149 0.00671 -0.00677 55 3 F 1S 0.54769 -0.00003 0.00000 -0.12128 0.02814 56 2S 0.47188 -0.00009 -0.00000 -0.19608 0.04599 57 2PX 0.00071 0.00007 0.00002 0.03274 0.04449 58 2PY 0.00040 0.00003 -0.00000 0.01758 0.01469 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.01260 0.00073 0.00012 0.57974 -0.14281 61 3PX -0.00001 0.00022 -0.00009 0.05441 0.06341 62 3PY -0.00004 0.00019 0.00004 0.02964 0.02082 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.00974 -0.00021 -0.00104 0.47133 -0.13315 65 4PX -0.00220 -0.00047 -0.00046 0.04707 0.04279 66 4PY -0.00100 -0.00066 -0.00038 0.02378 0.01374 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S 0.00318 0.00520 -0.00076 -0.02547 -0.01718 69 5PX 0.00021 0.00231 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2PZ 0.22625 6 3S 0.74622 7 3PX 0.49463 8 3PY 0.49521 9 3PZ 0.49648 10 4S 0.46247 11 4PX 0.27512 12 4PY 0.28378 13 4PZ 0.31990 14 5S 0.05113 15 5PX -0.01452 16 5PY -0.00316 17 5PZ 0.01508 18 6D 0 0.00269 19 6D+1 0.00035 20 6D-1 0.00408 21 6D+2 0.00134 22 6D-2 0.00374 23 7D 0 0.00386 24 7D+1 0.00512 25 7D-1 0.01342 26 7D+2 0.00429 27 7D-2 0.00979 28 2 C 1S 1.10345 29 2S 0.88541 30 2PX 0.16701 31 2PY 0.21331 32 2PZ 0.24234 33 3S 0.76725 34 3PX 0.38987 35 3PY 0.48129 36 3PZ 0.52287 37 4S 0.36126 38 4PX 0.11145 39 4PY 0.21515 40 4PZ 0.27401 41 5S 0.07909 42 5PX -0.00855 43 5PY -0.00065 44 5PZ 0.01449 45 6D 0 0.00416 46 6D+1 0.00217 47 6D-1 0.00554 48 6D+2 0.00477 49 6D-2 0.00725 50 7D 0 0.00536 51 7D+1 0.02628 52 7D-1 0.02323 53 7D+2 0.03724 54 7D-2 0.02344 55 3 F 1S 1.07733 56 2S 0.91719 57 2PX 0.34684 58 2PY 0.40361 59 2PZ 0.43014 60 3S 1.08165 61 3PX 0.71036 62 3PY 0.79424 63 3PZ 0.83427 64 4S 0.91178 65 4PX 0.51523 66 4PY 0.59257 67 4PZ 0.62460 68 5S -0.02596 69 5PX 0.00505 70 5PY 0.03324 71 5PZ 0.04267 72 6D 0 0.00008 73 6D+1 0.00007 74 6D-1 0.00002 75 6D+2 0.00014 76 6D-2 0.00020 77 7D 0 0.00175 78 7D+1 0.00213 79 7D-1 0.00091 80 7D+2 0.00354 81 7D-2 0.00462 82 4 H 1S 0.28414 83 2S 0.50318 84 3S 0.07974 85 4PX 0.00249 86 4PY 0.00842 87 4PZ 0.01185 88 5 H 1S 0.28414 89 2S 0.50318 90 3S 0.07974 91 4PX 0.00249 92 4PY 0.00842 93 4PZ 0.01185 94 6 H 1S 0.27764 95 2S 0.49537 96 3S 0.08330 97 4PX 0.01316 98 4PY 0.00650 99 4PZ 0.00501 100 7 H 1S 0.27909 101 2S 0.49501 102 3S 0.07630 103 4PX 0.00460 104 4PY 0.00859 105 4PZ 0.01150 106 8 H 1S 0.27909 107 2S 0.49501 108 3S 0.07630 109 4PX 0.00460 110 4PY 0.00859 111 4PZ 0.01150 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.029095 0.249821 -0.083421 -0.051063 -0.051063 0.396978 2 C 0.249821 4.772532 0.177798 0.434093 0.434093 -0.030920 3 F -0.083421 0.177798 9.296775 -0.044359 -0.044359 0.007159 4 H -0.051063 0.434093 -0.044359 0.605918 -0.051603 -0.002347 5 H -0.051063 0.434093 -0.044359 -0.051603 0.605918 -0.002347 6 H 0.396978 -0.030920 0.007159 -0.002347 -0.002347 0.567798 7 H 0.416052 -0.039471 -0.000659 -0.008710 0.007895 -0.027675 8 H 0.416052 -0.039471 -0.000659 0.007895 -0.008710 -0.027675 7 8 1 C 0.416052 0.416052 2 C -0.039471 -0.039471 3 F -0.000659 -0.000659 4 H -0.008710 0.007895 5 H 0.007895 -0.008710 6 H -0.027675 -0.027675 7 H 0.558095 -0.030440 8 H -0.030440 0.558095 Mulliken charges: 1 1 C -0.322451 2 C 0.041524 3 F -0.308275 4 H 0.110174 5 H 0.110174 6 H 0.119027 7 H 0.124914 8 H 0.124914 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046404 2 C 0.261872 3 F -0.308275 Electronic spatial extent (au): = 184.3737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9261 Y= 0.7851 Z= -0.0000 Tot= 2.0799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1597 YY= -18.3525 ZZ= -18.3655 XY= -0.3747 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8671 YY= 0.9401 ZZ= 0.9271 XY= -0.3747 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1132 YYY= -0.0355 ZZZ= 0.0000 XYY= -2.7807 XXY= 0.4891 XXZ= -0.0000 XZZ= -2.8480 YZZ= -0.0013 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.8178 YYYY= -58.5607 ZZZZ= -31.4051 XXXY= 12.9192 XXXZ= -0.0000 YYYX= 10.4604 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -32.8052 XXZZ= -29.1168 YYZZ= -13.0102 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 2.7224 N-N= 7.893399611982D+01 E-N=-5.798635394640D+02 KE= 1.784566704131D+02 Symmetry A' KE= 1.679770160757D+02 Symmetry A" KE= 1.047965433738D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.656786 37.182684 2 O -10.248026 15.961641 3 O -10.173399 15.954648 4 O -1.185540 3.678410 5 O -0.771490 1.570963 6 O -0.636376 1.663615 7 O -0.500497 1.419513 8 O -0.499928 2.141160 9 O -0.455894 2.112871 10 O -0.402915 1.744369 11 O -0.400768 1.251302 12 O -0.347240 2.471214 13 O -0.339924 2.075945 14 V 0.005905 0.346125 15 V 0.026977 0.302082 16 V 0.039007 0.531711 17 V 0.039607 0.268120 18 V 0.065646 0.508653 19 V 0.074939 0.236033 20 V 0.080302 0.237245 21 V 0.127344 0.487268 22 V 0.135278 0.841276 23 V 0.147185 0.701896 24 V 0.170802 0.826357 25 V 0.171198 1.191403 26 V 0.198491 1.142236 27 V 0.230983 0.946011 28 V 0.234196 1.189137 29 V 0.286243 0.686441 30 V 0.298700 0.759973 31 V 0.316463 0.825796 32 V 0.358663 0.952771 33 V 0.385005 0.878393 34 V 0.435078 0.967217 35 V 0.450603 0.965781 36 V 0.462391 0.949829 37 V 0.496219 1.973152 38 V 0.541692 1.834269 39 V 0.563588 1.585091 40 V 0.566075 1.726790 41 V 0.599884 1.675792 42 V 0.625496 1.803851 43 V 0.682741 1.662538 44 V 0.703953 1.425606 45 V 0.714299 1.569986 46 V 0.802428 1.930631 47 V 0.882509 1.797405 48 V 0.891496 1.429448 49 V 0.984567 1.887733 50 V 1.007622 1.543894 51 V 1.096426 1.764423 52 V 1.167435 1.839463 53 V 1.194633 2.084294 54 V 1.209972 2.152248 55 V 1.254673 2.352520 56 V 1.356485 3.415866 57 V 1.398425 3.280825 58 V 1.429229 3.168177 59 V 1.445430 2.091674 60 V 1.592206 2.302503 61 V 1.708296 2.413252 62 V 1.709486 2.664027 63 V 1.718175 3.045853 64 V 1.851267 2.778782 65 V 1.880424 2.707197 66 V 1.940618 4.396592 67 V 2.001665 3.387210 68 V 2.064558 3.468076 69 V 2.137107 3.473969 70 V 2.197839 3.725507 71 V 2.230217 4.107269 72 V 2.233411 4.026040 73 V 2.250551 3.481523 74 V 2.318278 4.127253 75 V 2.404392 3.294436 76 V 2.416490 3.418584 77 V 2.509951 3.832414 78 V 2.585816 3.798517 79 V 2.589422 4.630901 80 V 2.656141 4.160558 81 V 2.697527 4.111492 82 V 2.763412 4.767901 83 V 2.782988 3.978550 84 V 2.805406 4.510532 85 V 3.162306 6.253642 86 V 3.235055 5.872178 87 V 3.236051 5.591967 88 V 3.256681 5.443011 89 V 3.313248 5.449190 90 V 3.326536 5.332786 91 V 3.371249 5.457942 92 V 3.419646 5.691527 93 V 3.446023 5.150057 94 V 3.483224 5.213976 95 V 3.526350 6.189750 96 V 4.182656 6.479862 97 V 4.200821 6.217144 98 V 4.214145 6.360488 99 V 4.222860 6.347690 100 V 4.483315 7.145246 101 V 6.329617 15.107284 102 V 6.368652 15.121388 103 V 6.552211 15.202925 104 V 9.121694 13.765796 105 V 9.122349 13.767436 106 V 9.340477 13.991029 107 V 9.344596 13.987317 108 V 9.680867 14.353466 109 V 23.874164 60.302452 110 V 23.989767 60.395619 111 V 66.836206 163.890039 Total kinetic energy from orbitals= 1.784566704131D+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: C2H5F fluoroethane Storage needed: 37527 in NPA, 49708 in NBO (********** available) GSVD: LWork= 3617 too small for GESVD, short by 13215 words or 13215 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99937 -10.03435 2 C 1 S Val( 2S) 1.10588 -0.27561 3 C 1 S Ryd( 3S) 0.00151 0.66308 4 C 1 S Ryd( 4S) 0.00019 0.82623 5 C 1 S Ryd( 5S) 0.00000 23.28235 6 C 1 px Val( 2p) 1.12676 -0.10817 7 C 1 px Ryd( 4p) 0.00170 0.59062 8 C 1 px Ryd( 3p) 0.00011 0.41280 9 C 1 px Ryd( 5p) 0.00007 2.97046 10 C 1 py Val( 2p) 1.15374 -0.10593 11 C 1 py Ryd( 4p) 0.00077 0.56070 12 C 1 py Ryd( 3p) 0.00025 0.37983 13 C 1 py Ryd( 5p) 0.00006 2.92193 14 C 1 pz Val( 2p) 1.21536 -0.10547 15 C 1 pz Ryd( 4p) 0.00058 0.54964 16 C 1 pz Ryd( 3p) 0.00008 0.35797 17 C 1 pz Ryd( 5p) 0.00001 2.97967 18 C 1 dxy Ryd( 3d) 0.00158 2.05537 19 C 1 dxy Ryd( 4d) 0.00005 2.93182 20 C 1 dxz Ryd( 3d) 0.00011 1.60226 21 C 1 dxz Ryd( 4d) 0.00003 2.61647 22 C 1 dyz Ryd( 3d) 0.00161 1.92272 23 C 1 dyz Ryd( 4d) 0.00001 2.90100 24 C 1 dx2y2 Ryd( 3d) 0.00028 1.69493 25 C 1 dx2y2 Ryd( 4d) 0.00008 2.67894 26 C 1 dz2 Ryd( 3d) 0.00132 1.87995 27 C 1 dz2 Ryd( 4d) 0.00003 2.84074 28 C 2 S Cor( 1S) 1.99915 -10.13161 29 C 2 S Val( 2S) 1.02585 -0.27522 30 C 2 S Ryd( 4S) 0.00441 0.84970 31 C 2 S Ryd( 3S) 0.00030 0.82441 32 C 2 S Ryd( 5S) 0.00001 23.04392 33 C 2 px Val( 2p) 0.70490 -0.08894 34 C 2 px Ryd( 4p) 0.00478 1.01683 35 C 2 px Ryd( 3p) 0.00057 0.35097 36 C 2 px Ryd( 5p) 0.00017 2.26072 37 C 2 py Val( 2p) 0.98902 -0.10480 38 C 2 py Ryd( 4p) 0.00092 0.93881 39 C 2 py Ryd( 3p) 0.00013 0.27057 40 C 2 py Ryd( 5p) 0.00024 2.40645 41 C 2 pz Val( 2p) 1.16665 -0.10798 42 C 2 pz Ryd( 4p) 0.00131 0.98620 43 C 2 pz Ryd( 3p) 0.00007 0.25863 44 C 2 pz Ryd( 5p) 0.00018 2.56413 45 C 2 dxy Ryd( 3d) 0.00228 2.17364 46 C 2 dxy Ryd( 4d) 0.00023 2.99337 47 C 2 dxz Ryd( 3d) 0.00101 1.63209 48 C 2 dxz Ryd( 4d) 0.00010 2.51898 49 C 2 dyz Ryd( 3d) 0.00178 1.98720 50 C 2 dyz Ryd( 4d) 0.00002 2.80855 51 C 2 dx2y2 Ryd( 3d) 0.00119 1.79429 52 C 2 dx2y2 Ryd( 4d) 0.00011 2.69432 53 C 2 dz2 Ryd( 3d) 0.00126 1.96202 54 C 2 dz2 Ryd( 4d) 0.00011 2.83177 55 F 3 S Cor( 1S) 1.99995 -24.41857 56 F 3 S Val( 2S) 1.85407 -1.24329 57 F 3 S Ryd( 3S) 0.00343 0.59127 58 F 3 S Ryd( 4S) 0.00003 2.33633 59 F 3 S Ryd( 5S) 0.00000 66.40605 60 F 3 px Val( 2p) 1.69127 -0.39470 61 F 3 px Ryd( 3p) 0.00157 0.52426 62 F 3 px Ryd( 4p) 0.00011 1.45356 63 F 3 px Ryd( 5p) 0.00003 6.06281 64 F 3 py Val( 2p) 1.88238 -0.39116 65 F 3 py Ryd( 3p) 0.00107 0.45756 66 F 3 py Ryd( 4p) 0.00005 1.55014 67 F 3 py Ryd( 5p) 0.00001 6.04704 68 F 3 pz Val( 2p) 1.97358 -0.39165 69 F 3 pz Ryd( 3p) 0.00074 0.44565 70 F 3 pz Ryd( 4p) 0.00007 1.51463 71 F 3 pz Ryd( 5p) 0.00000 6.07061 72 F 3 dxy Ryd( 3d) 0.00093 2.68973 73 F 3 dxy Ryd( 4d) 0.00001 9.39580 74 F 3 dxz Ryd( 3d) 0.00060 2.40669 75 F 3 dxz Ryd( 4d) 0.00000 9.16349 76 F 3 dyz Ryd( 3d) 0.00017 2.33584 77 F 3 dyz Ryd( 4d) 0.00000 9.08246 78 F 3 dx2y2 Ryd( 3d) 0.00083 2.56931 79 F 3 dx2y2 Ryd( 4d) 0.00001 9.30035 80 F 3 dz2 Ryd( 3d) 0.00030 2.41542 81 F 3 dz2 Ryd( 4d) 0.00000 9.14522 82 H 4 S Val( 1S) 0.84243 -0.00795 83 H 4 S Ryd( 2S) 0.00106 0.58477 84 H 4 S Ryd( 3S) 0.00012 2.16245 85 H 4 px Ryd( 2p) 0.00008 2.04910 86 H 4 py Ryd( 2p) 0.00022 2.35213 87 H 4 pz Ryd( 2p) 0.00023 2.53064 88 H 5 S Val( 1S) 0.84243 -0.00795 89 H 5 S Ryd( 2S) 0.00106 0.58477 90 H 5 S Ryd( 3S) 0.00012 2.16245 91 H 5 px Ryd( 2p) 0.00008 2.04910 92 H 5 py Ryd( 2p) 0.00022 2.35213 93 H 5 pz Ryd( 2p) 0.00023 2.53064 94 H 6 S Val( 1S) 0.79270 0.01470 95 H 6 S Ryd( 2S) 0.00067 0.75654 96 H 6 S Ryd( 3S) 0.00009 1.96773 97 H 6 px Ryd( 2p) 0.00025 2.64620 98 H 6 py Ryd( 2p) 0.00014 2.17165 99 H 6 pz Ryd( 2p) 0.00011 1.92195 100 H 7 S Val( 1S) 0.79252 0.02563 101 H 7 S Ryd( 2S) 0.00100 0.73137 102 H 7 S Ryd( 3S) 0.00012 1.98782 103 H 7 px Ryd( 2p) 0.00012 2.00006 104 H 7 py Ryd( 2p) 0.00017 2.26707 105 H 7 pz Ryd( 2p) 0.00021 2.50254 106 H 8 S Val( 1S) 0.79252 0.02563 107 H 8 S Ryd( 2S) 0.00100 0.73137 108 H 8 S Ryd( 3S) 0.00012 1.98782 109 H 8 px Ryd( 2p) 0.00012 2.00006 110 H 8 py Ryd( 2p) 0.00017 2.26707 111 H 8 pz Ryd( 2p) 0.00021 2.50254 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.61155 1.99937 4.60174 0.01044 6.61155 C 2 0.09324 1.99915 3.88643 0.02118 5.90676 F 3 -0.41119 1.99995 7.40130 0.00995 9.41119 H 4 0.15586 0.00000 0.84243 0.00171 0.84414 H 5 0.15586 0.00000 0.84243 0.00171 0.84414 H 6 0.20605 0.00000 0.79270 0.00126 0.79395 H 7 0.20587 0.00000 0.79252 0.00161 0.79413 H 8 0.20587 0.00000 0.79252 0.00161 0.79413 ======================================================================= * Total * 0.00000 5.99846 19.95205 0.04948 26.00000 Natural Population -------------------------------------------------------- Core 5.99846 ( 99.9744% of 6) Valence 19.95205 ( 99.7603% of 20) Natural Minimal Basis 25.95052 ( 99.8097% of 26) Natural Rydberg Basis 0.04948 ( 0.1903% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.50) C 2 [core]2S( 1.03)2p( 2.86)3d( 0.01)4p( 0.01) F 3 [core]2S( 1.85)2p( 5.55) H 4 1S( 0.84) H 5 1S( 0.84) H 6 1S( 0.79) H 7 1S( 0.79) H 8 1S( 0.79) 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 25.86660 0.13340 3 7 0 3 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99846 ( 99.974% of 6) Valence Lewis 19.86814 ( 99.341% of 20) ================== ============================ Total Lewis 25.86660 ( 99.487% of 26) ----------------------------------------------------- Valence non-Lewis 0.10733 ( 0.413% of 26) Rydberg non-Lewis 0.02607 ( 0.100% of 26) ================== ============================ Total non-Lewis 0.13340 ( 0.513% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99625) BD ( 1) C 1 - C 2 ( 50.24%) 0.7088* C 1 s( 28.53%)p 2.50( 71.36%)d 0.00( 0.11%) 0.0002 0.5334 -0.0278 0.0039 -0.0001 -0.6337 0.0185 0.0068 0.0027 0.5580 -0.0101 -0.0115 -0.0032 -0.0000 -0.0000 -0.0000 -0.0000 -0.0283 0.0022 0.0000 -0.0000 0.0000 0.0000 0.0034 0.0001 -0.0177 0.0026 ( 49.76%) 0.7054* C 2 s( 31.92%)p 2.13( 67.98%)d 0.00( 0.10%) 0.0001 0.5644 -0.0232 0.0081 -0.0004 0.6115 -0.0109 -0.0143 -0.0031 -0.5528 -0.0000 0.0041 -0.0025 -0.0000 -0.0000 -0.0000 -0.0000 -0.0304 0.0021 -0.0000 0.0000 -0.0000 -0.0000 0.0025 -0.0026 -0.0073 -0.0045 2. (1.97991) BD ( 1) C 1 - H 6 ( 60.10%) 0.7753* C 1 s( 23.36%)p 3.28( 76.55%)d 0.00( 0.10%) -0.0001 0.4832 0.0084 -0.0019 -0.0000 0.7704 -0.0036 0.0055 0.0003 0.4144 0.0134 0.0003 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0237 0.0017 0.0000 -0.0000 0.0000 0.0000 0.0088 0.0032 -0.0182 0.0015 ( 39.90%) 0.6316* H 6 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0003 0.0002 -0.0156 -0.0056 0.0000 3. (1.98793) BD ( 1) C 1 - H 7 ( 60.38%) 0.7771* C 1 s( 24.10%)p 3.15( 75.81%)d 0.00( 0.09%) -0.0000 -0.4908 -0.0090 0.0005 -0.0001 0.0347 0.0087 -0.0021 -0.0006 0.5074 -0.0029 0.0016 0.0001 -0.7066 -0.0107 -0.0017 -0.0017 0.0003 -0.0027 0.0037 -0.0008 0.0248 0.0013 0.0057 0.0022 -0.0156 -0.0011 ( 39.62%) 0.6294* H 7 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0013 -0.0001 0.0007 -0.0104 0.0125 4. (1.98793) BD ( 1) C 1 - H 8 ( 60.38%) 0.7771* C 1 s( 24.10%)p 3.15( 75.81%)d 0.00( 0.09%) -0.0000 -0.4908 -0.0090 0.0005 -0.0001 0.0347 0.0087 -0.0021 -0.0006 0.5074 -0.0029 0.0016 0.0001 0.7066 0.0107 0.0017 0.0017 0.0003 -0.0027 -0.0037 0.0008 -0.0248 -0.0013 0.0057 0.0022 -0.0156 -0.0011 ( 39.62%) 0.6294* H 8 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0013 -0.0001 0.0007 -0.0104 -0.0125 5. (1.99671) BD ( 1) C 2 - F 3 ( 27.02%) 0.5198* C 2 s( 18.95%)p 4.27( 80.82%)d 0.01( 0.23%) -0.0000 -0.4323 0.0499 0.0077 0.0016 0.7877 -0.0480 -0.0010 -0.0054 0.4303 -0.0117 -0.0048 -0.0053 -0.0000 -0.0000 -0.0000 -0.0000 -0.0330 -0.0142 -0.0000 0.0000 -0.0000 -0.0000 -0.0188 -0.0090 0.0225 0.0101 ( 72.98%) 0.8543* F 3 s( 26.54%)p 2.76( 73.38%)d 0.00( 0.08%) -0.0000 -0.5142 0.0313 -0.0007 0.0002 -0.7437 0.0166 -0.0081 0.0013 -0.4245 0.0091 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0135 -0.0004 0.0140 0.0008 6. (1.98829) BD ( 1) C 2 - H 4 ( 58.31%) 0.7636* C 2 s( 24.73%)p 3.04( 75.14%)d 0.01( 0.13%) -0.0000 0.4967 0.0232 -0.0019 0.0005 -0.0035 0.0053 -0.0009 0.0039 0.5020 0.0053 0.0023 0.0017 0.7065 0.0134 0.0040 0.0033 -0.0028 0.0017 0.0057 -0.0045 0.0248 0.0021 -0.0143 0.0032 0.0195 0.0006 ( 41.69%) 0.6457* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0029 -0.0001 0.0005 -0.0127 -0.0132 7. (1.98829) BD ( 1) C 2 - H 5 ( 58.31%) 0.7636* C 2 s( 24.73%)p 3.04( 75.14%)d 0.01( 0.13%) -0.0000 0.4967 0.0232 -0.0019 0.0005 -0.0035 0.0053 -0.0009 0.0039 0.5020 0.0053 0.0023 0.0017 -0.7065 -0.0134 -0.0040 -0.0033 -0.0028 0.0017 -0.0057 0.0045 -0.0248 -0.0021 -0.0143 0.0032 0.0195 0.0006 ( 41.69%) 0.6457* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0029 -0.0001 0.0005 -0.0127 0.0132 8. (1.99937) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 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 -0.0000 9. (1.99915) CR ( 1) C 2 s(100.00%) 1.0000 -0.0000 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 10. (1.99994) CR ( 1) F 3 s(100.00%) 1.0000 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 -0.0000 -0.0000 0.0000 0.0000 11. (1.99478) LP ( 1) F 3 s( 72.96%)p 0.37( 27.04%)d 0.00( 0.00%) -0.0001 0.8541 0.0146 -0.0001 0.0001 -0.4000 0.0081 -0.0009 -0.0030 -0.3320 0.0036 0.0001 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0037 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0006 0.0019 0.0006 12. (1.97439) LP ( 2) F 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 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 0.9998 0.0082 -0.0040 -0.0002 0.0000 0.0000 0.0164 -0.0010 0.0077 -0.0002 0.0000 0.0000 0.0000 0.0000 13. (1.97366) LP ( 3) F 3 s( 0.60%)p99.99( 99.37%)d 0.06( 0.03%) -0.0001 0.0773 -0.0018 -0.0031 0.0001 -0.5339 -0.0036 -0.0008 0.0003 0.8418 0.0074 -0.0013 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0097 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0159 0.0009 -0.0001 0.0002 14. (0.00193) RY*( 1) C 1 s( 22.85%)p 3.23( 73.77%)d 0.15( 3.38%) -0.0000 0.0027 0.4638 0.1156 -0.0043 -0.0176 -0.7637 0.0096 0.1051 0.0223 -0.3338 0.1587 -0.0766 0.0000 0.0000 0.0000 0.0000 0.0381 -0.0523 -0.0000 0.0000 -0.0000 -0.0000 0.0250 -0.1576 -0.0236 0.0596 15. (0.00055) RY*( 2) C 1 s( 0.00%)p 1.00( 68.95%)d 0.45( 31.05%) 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 -0.0242 0.7494 -0.3453 0.0895 -0.0000 0.0000 0.3377 -0.0297 -0.4291 -0.1074 -0.0000 -0.0000 0.0000 0.0000 16. (0.00039) RY*( 3) C 1 s( 18.00%)p 3.46( 62.29%)d 1.09( 19.71%) -0.0000 -0.0029 0.2029 0.3722 -0.0179 -0.0004 0.0175 0.0397 0.3285 0.0075 0.5683 0.3043 -0.3123 0.0000 0.0000 0.0000 0.0000 -0.3460 0.2224 -0.0000 0.0000 -0.0000 -0.0000 -0.0340 0.0389 0.1029 -0.1209 17. (0.00027) RY*( 4) C 1 s( 33.13%)p 1.38( 45.87%)d 0.63( 21.00%) 0.0000 0.0021 -0.0125 0.5750 0.0224 0.0218 0.3530 -0.1677 -0.0056 -0.0174 -0.5458 0.0814 -0.0269 -0.0000 -0.0000 -0.0000 -0.0000 -0.2184 0.0863 0.0000 -0.0000 0.0000 0.0000 0.3515 -0.1114 -0.1339 -0.0306 18. (0.00016) RY*( 5) C 1 s( 1.79%)p19.42( 34.83%)d35.33( 63.38%) -0.0000 -0.0020 0.0699 0.1110 0.0271 -0.0219 -0.1496 -0.1566 0.0458 -0.0060 0.3382 -0.4290 -0.0182 -0.0000 -0.0000 -0.0000 -0.0000 0.3377 -0.0140 0.0000 -0.0000 0.0000 0.0000 0.6794 0.0272 -0.1155 -0.2093 19. (0.00015) RY*( 6) C 1 s( 0.00%)p 1.00( 20.91%)d 3.78( 79.09%) -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 0.0211 0.3930 0.2295 0.0386 0.0000 -0.0000 0.2374 -0.4167 0.7445 -0.0809 0.0000 0.0000 -0.0000 -0.0000 20. (0.00000) RY*( 7) C 1 s( 58.12%)p 0.48( 27.61%)d 0.25( 14.26%) 21. (0.00000) RY*( 8) C 1 s( 99.85%)p 0.00( 0.05%)d 0.00( 0.10%) 22. (0.00000) RY*( 9) C 1 s( 4.58%)p20.82( 95.41%)d 0.00( 0.01%) 23. (0.00000) RY*(10) C 1 s( 44.32%)p 0.83( 36.68%)d 0.43( 19.00%) 24. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 85.87%)d 0.16( 14.13%) 25. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 26. (0.00000) RY*(13) C 1 s( 5.80%)p 4.03( 23.35%)d12.23( 70.86%) 27. (0.00000) RY*(14) C 1 s( 1.38%)p 2.46( 3.40%)d68.81( 95.21%) 28. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 17.28%)d 4.79( 82.72%) 29. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 5.81%)d16.20( 94.19%) 30. (0.00000) RY*(17) C 1 s( 1.19%)p80.02( 95.45%)d 2.82( 3.36%) 31. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 1.31%)d75.11( 98.69%) 32. (0.00000) RY*(19) C 1 s( 6.74%)p13.84( 93.25%)d 0.00( 0.01%) 33. (0.00000) RY*(20) C 1 s( 0.97%)p 3.09( 2.99%)d99.46( 96.05%) 34. (0.00000) RY*(21) C 1 s( 0.48%)p 4.11( 1.98%)d99.99( 97.54%) 35. (0.00000) RY*(22) C 1 s( 0.70%)p 4.84( 3.41%)d99.99( 95.89%) 36. (0.00462) RY*( 1) C 2 s( 18.80%)p 4.19( 78.81%)d 0.13( 2.39%) -0.0000 0.0239 0.4169 0.1134 -0.0273 -0.0547 -0.8412 0.0497 0.1153 -0.0301 -0.2446 0.0209 0.0213 0.0000 0.0000 0.0000 0.0000 -0.1198 0.0083 0.0000 -0.0000 0.0000 0.0000 0.0918 -0.0298 -0.0041 0.0140 37. (0.00268) RY*( 2) C 2 s( 25.73%)p 1.20( 30.85%)d 1.69( 43.42%) -0.0000 0.0089 0.4973 -0.0978 -0.0165 0.0177 0.2349 0.3359 0.0243 -0.0402 -0.2999 0.0078 0.2190 0.0000 0.0000 0.0000 0.0000 0.5306 -0.1624 0.0000 -0.0000 0.0000 0.0000 -0.3516 -0.0051 0.0512 0.0000 38. (0.00170) RY*( 3) C 2 s( 0.00%)p 1.00( 26.78%)d 2.73( 73.22%) -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 -0.0108 -0.5118 -0.0350 0.0676 -0.0000 0.0000 0.7521 -0.1300 0.3865 -0.0139 -0.0000 0.0000 0.0000 0.0000 39. (0.00111) RY*( 4) C 2 s( 7.57%)p 3.80( 28.74%)d 8.42( 63.69%) -0.0000 -0.0095 0.2721 -0.0319 0.0231 -0.0311 0.0212 -0.1963 0.1035 -0.0407 0.3763 -0.2583 0.1637 0.0000 0.0000 0.0000 0.0000 -0.3562 0.1140 0.0000 -0.0000 0.0000 0.0000 -0.5212 -0.1778 0.4247 -0.1157 40. (0.00099) RY*( 5) C 2 s( 0.00%)p 1.00( 64.72%)d 0.55( 35.28%) -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 -0.0354 0.6836 -0.1422 0.3980 -0.0000 0.0000 0.1142 -0.2017 0.5357 0.1102 -0.0000 0.0000 0.0000 0.0000 41. (0.00034) RY*( 6) C 2 s( 30.93%)p 1.22( 37.71%)d 1.01( 31.36%) 0.0000 0.0018 -0.2303 0.5037 0.0507 0.0111 -0.2141 0.0757 0.2609 0.0034 0.3258 -0.1385 -0.3633 -0.0000 -0.0000 -0.0000 -0.0000 0.4916 -0.0430 -0.0000 0.0000 -0.0000 -0.0000 -0.2600 -0.0060 0.0423 0.0259 42. (0.00014) RY*( 7) C 2 s( 33.62%)p 1.86( 62.56%)d 0.11( 3.82%) -0.0000 -0.0058 0.2964 0.4983 0.0059 -0.0093 0.3348 -0.5007 0.1494 -0.0107 -0.3833 0.1723 -0.2524 0.0000 0.0000 0.0000 0.0000 -0.0653 0.0767 0.0000 -0.0000 0.0000 0.0000 0.0959 -0.0091 0.1349 -0.0229 43. (0.00000) RY*( 8) C 2 s( 0.91%)p99.99( 93.82%)d 5.83( 5.28%) 44. (0.00000) RY*( 9) C 2 s( 16.22%)p 4.93( 79.94%)d 0.24( 3.84%) 45. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 12.61%)d 6.93( 87.39%) 46. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00( 98.58%)d 0.01( 1.42%) 47. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 92.44%)d 0.08( 7.56%) 48. (0.00000) RY*(13) C 2 s( 99.70%)p 0.00( 0.22%)d 0.00( 0.08%) 49. (0.00000) RY*(14) C 2 s( 0.07%)p28.85( 2.07%)d99.99( 97.86%) 50. (0.00001) RY*(15) C 2 s( 27.39%)p 1.82( 49.82%)d 0.83( 22.79%) 51. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 4.18%)d22.94( 95.82%) 52. (0.00000) RY*(17) C 2 s( 7.19%)p12.40( 89.06%)d 0.52( 3.75%) 53. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 54. (0.00000) RY*(19) C 2 s( 12.03%)p 2.11( 25.43%)d 5.20( 62.54%) 55. (0.00000) RY*(20) C 2 s( 0.87%)p 1.76( 1.53%)d99.99( 97.61%) 56. (0.00000) RY*(21) C 2 s( 18.52%)p 1.07( 19.76%)d 3.33( 61.73%) 57. (0.00000) RY*(22) C 2 s( 0.13%)p 3.66( 0.47%)d99.99( 99.40%) 58. (0.00293) RY*( 1) F 3 s( 40.85%)p 1.34( 54.87%)d 0.10( 4.28%) -0.0000 0.0019 0.6381 0.0366 -0.0024 0.0193 0.5396 0.0034 -0.0275 0.0161 -0.4947 -0.1004 -0.0365 0.0000 0.0000 0.0000 0.0000 0.1667 -0.0150 0.0000 0.0000 0.0000 0.0000 -0.1131 -0.0400 -0.0160 0.0105 59. (0.00076) RY*( 2) F 3 s( 0.00%)p 1.00( 84.51%)d 0.18( 15.49%) 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 0.0002 0.8938 0.2133 0.0243 0.0000 0.0000 -0.2909 -0.0566 -0.2587 -0.0129 0.0000 0.0000 0.0000 0.0000 60. (0.00048) RY*( 3) F 3 s( 51.78%)p 0.76( 39.43%)d 0.17( 8.79%) -0.0000 -0.0014 0.7105 -0.1136 -0.0113 0.0096 -0.5054 0.0936 -0.0691 0.0060 0.3178 0.1516 -0.0354 -0.0000 -0.0000 -0.0000 -0.0000 0.0756 -0.0053 -0.0000 -0.0000 -0.0000 -0.0000 0.2193 -0.0266 -0.1806 0.0273 61. (0.00012) RY*( 4) F 3 s( 5.72%)p12.79( 73.19%)d 3.68( 21.08%) -0.0000 0.0071 0.1889 0.1464 0.0093 0.0258 0.5133 -0.2047 0.0872 0.0196 0.6438 -0.0251 0.0527 0.0000 0.0000 0.0000 0.0000 -0.4402 0.0374 0.0000 0.0000 0.0000 0.0000 0.0768 -0.0387 0.0899 -0.0113 62. (0.00000) RY*( 5) F 3 s( 0.30%)p99.99( 98.62%)d 3.54( 1.07%) 63. (0.00000) RY*( 6) F 3 s( 0.31%)p99.99( 99.44%)d 0.78( 0.24%) 64. (0.00000) RY*( 7) F 3 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.00%) 65. (0.00000) RY*( 8) F 3 s( 0.25%)p99.99( 99.73%)d 0.10( 0.03%) 66. (0.00000) RY*( 9) F 3 s( 0.17%)p99.99( 99.75%)d 0.45( 0.08%) 67. (0.00000) RY*(10) F 3 s( 96.28%)p 0.03( 3.11%)d 0.01( 0.61%) 68. (0.00000) RY*(11) F 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 69. (0.00000) RY*(12) F 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 70. (0.00000) RY*(13) F 3 s( 1.06%)p22.72( 24.07%)d70.70( 74.87%) 71. (0.00000) RY*(14) F 3 s( 0.01%)p 1.00( 0.12%)d99.99( 99.87%) 72. (0.00001) RY*(15) F 3 s( 0.00%)p 1.00( 9.15%)d 9.93( 90.85%) 73. (0.00000) RY*(16) F 3 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 74. (0.00001) RY*(17) F 3 s( 0.00%)p 1.00( 6.06%)d15.49( 93.94%) 75. (0.00000) RY*(18) F 3 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 76. (0.00000) RY*(19) F 3 s( 1.20%)p 4.64( 5.57%)d77.54( 93.22%) 77. (0.00000) RY*(20) F 3 s( 0.27%)p 0.39( 0.10%)d99.99( 99.63%) 78. (0.00000) RY*(21) F 3 s( 1.65%)p 1.32( 2.17%)d58.45( 96.18%) 79. (0.00000) RY*(22) F 3 s( 0.06%)p 0.46( 0.03%)d99.99( 99.91%) 80. (0.00109) RY*( 1) H 4 s( 97.67%)p 0.02( 2.33%) -0.0045 0.9883 0.0058 0.1164 -0.0944 -0.0291 81. (0.00018) RY*( 2) H 4 s( 50.18%)p 0.99( 49.82%) -0.0031 -0.0759 0.7043 0.2071 -0.5944 0.3194 82. (0.00009) RY*( 3) H 4 s( 32.31%)p 2.09( 67.69%) 83. (0.00005) RY*( 4) H 4 s( 1.82%)p53.99( 98.18%) 84. (0.00002) RY*( 5) H 4 s( 18.06%)p 4.54( 81.94%) 85. (0.00109) RY*( 1) H 5 s( 97.67%)p 0.02( 2.33%) -0.0045 0.9883 0.0058 0.1164 -0.0944 0.0291 86. (0.00018) RY*( 2) H 5 s( 50.18%)p 0.99( 49.82%) -0.0031 -0.0759 0.7043 0.2071 -0.5944 -0.3194 87. (0.00009) RY*( 3) H 5 s( 32.31%)p 2.09( 67.69%) 88. (0.00005) RY*( 4) H 5 s( 1.82%)p53.99( 98.18%) 89. (0.00002) RY*( 5) H 5 s( 18.06%)p 4.54( 81.94%) 90. (0.00071) RY*( 1) H 6 s( 94.93%)p 0.05( 5.07%) -0.0032 0.9743 0.0082 -0.2140 0.0701 0.0000 91. (0.00014) RY*( 2) H 6 s( 37.28%)p 1.68( 62.72%) 0.0019 -0.0949 0.6031 -0.1543 0.7768 0.0000 92. (0.00011) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 93. (0.00006) RY*( 4) H 6 s( 63.72%)p 0.57( 36.28%) 94. (0.00002) RY*( 5) H 6 s( 4.11%)p23.35( 95.89%) 95. (0.00101) RY*( 1) H 7 s( 98.40%)p 0.02( 1.60%) -0.0030 0.9920 0.0025 -0.0696 0.0921 -0.0515 96. (0.00016) RY*( 2) H 7 s( 56.97%)p 0.76( 43.03%) 0.0014 -0.0395 0.7537 -0.4266 0.3038 0.3950 97. (0.00011) RY*( 3) H 7 s( 0.92%)p99.99( 99.08%) 0.0009 0.0375 0.0885 0.8131 0.4248 0.3863 98. (0.00007) RY*( 4) H 7 s( 37.60%)p 1.66( 62.40%) 99. (0.00004) RY*( 5) H 7 s( 6.14%)p15.30( 93.86%) 100. (0.00101) RY*( 1) H 8 s( 98.40%)p 0.02( 1.60%) -0.0030 0.9920 0.0025 -0.0696 0.0921 0.0515 101. (0.00016) RY*( 2) H 8 s( 56.97%)p 0.76( 43.03%) 0.0014 -0.0395 0.7537 -0.4266 0.3038 -0.3950 102. (0.00011) RY*( 3) H 8 s( 0.92%)p99.99( 99.08%) 0.0009 0.0375 0.0885 0.8131 0.4248 -0.3863 103. (0.00007) RY*( 4) H 8 s( 37.60%)p 1.66( 62.40%) 104. (0.00004) RY*( 5) H 8 s( 6.14%)p15.30( 93.86%) 105. (0.01281) BD*( 1) C 1 - C 2 ( 49.76%) 0.7054* C 1 s( 28.53%)p 2.50( 71.36%)d 0.00( 0.11%) -0.0002 -0.5334 0.0278 -0.0039 0.0001 0.6337 -0.0185 -0.0068 -0.0027 -0.5580 0.0101 0.0115 0.0032 0.0000 0.0000 0.0000 0.0000 0.0283 -0.0022 -0.0000 0.0000 -0.0000 -0.0000 -0.0034 -0.0001 0.0177 -0.0026 ( 50.24%) -0.7088* C 2 s( 31.92%)p 2.13( 67.98%)d 0.00( 0.10%) -0.0001 -0.5644 0.0232 -0.0081 0.0004 -0.6115 0.0109 0.0143 0.0031 0.5528 0.0000 -0.0041 0.0025 0.0000 0.0000 0.0000 0.0000 0.0304 -0.0021 0.0000 -0.0000 0.0000 0.0000 -0.0025 0.0026 0.0073 0.0045 106. (0.00501) BD*( 1) C 1 - H 6 ( 39.90%) 0.6316* C 1 s( 23.36%)p 3.28( 76.55%)d 0.00( 0.10%) 0.0001 -0.4832 -0.0084 0.0019 0.0000 -0.7704 0.0036 -0.0055 -0.0003 -0.4144 -0.0134 -0.0003 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0237 -0.0017 -0.0000 0.0000 -0.0000 -0.0000 -0.0088 -0.0032 0.0182 -0.0015 ( 60.10%) -0.7753* H 6 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0003 -0.0002 0.0156 0.0056 -0.0000 107. (0.00857) BD*( 1) C 1 - H 7 ( 39.62%) 0.6294* C 1 s( 24.10%)p 3.15( 75.81%)d 0.00( 0.09%) 0.0000 0.4908 0.0090 -0.0005 0.0001 -0.0347 -0.0087 0.0021 0.0006 -0.5074 0.0029 -0.0016 -0.0001 0.7066 0.0107 0.0017 0.0017 -0.0003 0.0027 -0.0037 0.0008 -0.0248 -0.0013 -0.0057 -0.0022 0.0156 0.0011 ( 60.38%) -0.7771* H 7 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0013 0.0001 -0.0007 0.0104 -0.0125 108. (0.00857) BD*( 1) C 1 - H 8 ( 39.62%) 0.6294* C 1 s( 24.10%)p 3.15( 75.81%)d 0.00( 0.09%) 0.0000 0.4908 0.0090 -0.0005 0.0001 -0.0347 -0.0087 0.0021 0.0006 -0.5074 0.0029 -0.0016 -0.0001 -0.7066 -0.0107 -0.0017 -0.0017 -0.0003 0.0027 0.0037 -0.0008 0.0248 0.0013 -0.0057 -0.0022 0.0156 0.0011 ( 60.38%) -0.7771* H 8 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0013 0.0001 -0.0007 0.0104 0.0125 109. (0.02531) BD*( 1) C 2 - F 3 ( 72.98%) 0.8543* C 2 s( 18.95%)p 4.27( 80.82%)d 0.01( 0.23%) -0.0000 -0.4323 0.0499 0.0077 0.0016 0.7877 -0.0480 -0.0010 -0.0054 0.4303 -0.0117 -0.0048 -0.0053 -0.0000 -0.0000 -0.0000 -0.0000 -0.0330 -0.0142 -0.0000 0.0000 -0.0000 -0.0000 -0.0188 -0.0090 0.0225 0.0101 ( 27.02%) -0.5198* F 3 s( 26.54%)p 2.76( 73.38%)d 0.00( 0.08%) -0.0000 -0.5142 0.0313 -0.0007 0.0002 -0.7437 0.0166 -0.0081 0.0013 -0.4245 0.0091 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0135 -0.0004 0.0140 0.0008 110. (0.02354) BD*( 1) C 2 - H 4 ( 41.69%) 0.6457* C 2 s( 24.73%)p 3.04( 75.14%)d 0.01( 0.13%) 0.0000 -0.4967 -0.0232 0.0019 -0.0005 0.0035 -0.0053 0.0009 -0.0039 -0.5020 -0.0053 -0.0023 -0.0017 -0.7065 -0.0134 -0.0040 -0.0033 0.0028 -0.0017 -0.0057 0.0045 -0.0248 -0.0021 0.0143 -0.0032 -0.0195 -0.0006 ( 58.31%) -0.7636* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0029 0.0001 -0.0005 0.0127 0.0132 111. (0.02354) BD*( 1) C 2 - H 5 ( 41.69%) 0.6457* C 2 s( 24.73%)p 3.04( 75.14%)d 0.01( 0.13%) 0.0000 -0.4967 -0.0232 0.0019 -0.0005 0.0035 -0.0053 0.0009 -0.0039 -0.5020 -0.0053 -0.0023 -0.0017 0.7065 0.0134 0.0040 0.0033 0.0028 -0.0017 0.0057 -0.0045 0.0248 0.0021 0.0143 -0.0032 -0.0195 -0.0006 ( 58.31%) -0.7636* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0029 0.0001 -0.0005 0.0127 -0.0132 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 ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 138.6 -- -- -- 90.0 316.6 2.0 11. LP ( 1) F 3 -- -- 90.0 219.8 -- -- -- -- 12. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 13. LP ( 3) F 3 -- -- 90.0 122.4 -- -- -- -- 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) C 1 - C 2 / 58. RY*( 1) F 3 0.59 1.34 0.025 2. BD ( 1) C 1 - H 6 /109. BD*( 1) C 2 - F 3 4.80 0.72 0.053 3. BD ( 1) C 1 - H 7 /109. BD*( 1) C 2 - F 3 0.73 0.72 0.021 3. BD ( 1) C 1 - H 7 /111. BD*( 1) C 2 - H 5 2.34 0.88 0.041 4. BD ( 1) C 1 - H 8 /109. BD*( 1) C 2 - F 3 0.73 0.72 0.021 4. BD ( 1) C 1 - H 8 /110. BD*( 1) C 2 - H 4 2.34 0.88 0.041 5. BD ( 1) C 2 - F 3 /106. BD*( 1) C 1 - H 6 1.06 1.29 0.033 6. BD ( 1) C 2 - H 4 /108. BD*( 1) C 1 - H 8 2.68 0.92 0.044 6. BD ( 1) C 2 - H 4 /109. BD*( 1) C 2 - F 3 1.37 0.74 0.028 7. BD ( 1) C 2 - H 5 /107. BD*( 1) C 1 - H 7 2.68 0.92 0.044 7. BD ( 1) C 2 - H 5 /109. BD*( 1) C 2 - F 3 1.37 0.74 0.028 8. CR ( 1) C 1 / 37. RY*( 2) C 2 0.51 11.17 0.067 8. CR ( 1) C 1 / 42. RY*( 7) C 2 0.90 10.73 0.088 9. CR ( 1) C 2 / 17. RY*( 4) C 1 0.86 10.83 0.086 9. CR ( 1) C 2 /109. BD*( 1) C 2 - F 3 3.10 10.34 0.161 10. CR ( 1) F 3 / 36. RY*( 1) C 2 1.81 25.47 0.192 11. LP ( 1) F 3 / 36. RY*( 1) C 2 6.37 2.08 0.103 11. LP ( 1) F 3 / 37. RY*( 2) C 2 0.78 2.17 0.037 12. LP ( 2) F 3 / 38. RY*( 3) C 2 1.07 1.59 0.037 12. LP ( 2) F 3 /110. BD*( 1) C 2 - H 4 4.76 0.76 0.054 12. LP ( 2) F 3 /111. BD*( 1) C 2 - H 5 4.76 0.76 0.054 13. LP ( 3) F 3 / 37. RY*( 2) C 2 0.63 1.53 0.028 13. LP ( 3) F 3 /105. BD*( 1) C 1 - C 2 5.11 0.77 0.056 13. LP ( 3) F 3 /106. BD*( 1) C 1 - H 6 0.91 0.78 0.024 13. LP ( 3) F 3 /110. BD*( 1) C 2 - H 4 1.64 0.76 0.032 13. LP ( 3) F 3 /111. BD*( 1) C 2 - H 5 1.64 0.76 0.032 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H5F) 1. BD ( 1) C 1 - C 2 1.99625 -0.64446 58(v) 2. BD ( 1) C 1 - H 6 1.97991 -0.51344 109(v) 3. BD ( 1) C 1 - H 7 1.98793 -0.51150 111(v),109(v) 4. BD ( 1) C 1 - H 8 1.98793 -0.51150 110(v),109(v) 5. BD ( 1) C 2 - F 3 1.99671 -0.91210 106(v) 6. BD ( 1) C 2 - H 4 1.98829 -0.52694 108(v),109(g) 7. BD ( 1) C 2 - H 5 1.98829 -0.52694 107(v),109(g) 8. CR ( 1) C 1 1.99937 -10.03427 42(v),37(v) 9. CR ( 1) C 2 1.99915 -10.13154 109(g),17(v) 10. CR ( 1) F 3 1.99994 -24.41893 36(v) 11. LP ( 1) F 3 1.99478 -1.03306 36(v),37(v) 12. LP ( 2) F 3 1.97439 -0.39235 110(v),111(v),38(v) 13. LP ( 3) F 3 1.97366 -0.39709 105(v),110(v),111(v),106(r) 37(v) 14. RY*( 1) C 1 0.00193 0.83156 15. RY*( 2) C 1 0.00055 0.95175 16. RY*( 3) C 1 0.00039 1.61290 17. RY*( 4) C 1 0.00027 0.69941 18. RY*( 5) C 1 0.00016 1.44473 19. RY*( 6) C 1 0.00015 1.28746 20. RY*( 7) C 1 0.00000 0.88624 21. RY*( 8) C 1 0.00000 23.26318 22. RY*( 9) C 1 0.00000 2.32080 23. RY*( 10) C 1 0.00000 0.73563 24. RY*( 11) C 1 0.00000 0.62764 25. RY*( 12) C 1 0.00000 2.98899 26. RY*( 13) C 1 0.00000 1.61934 27. RY*( 14) C 1 0.00000 3.10537 28. RY*( 15) C 1 0.00000 1.59258 29. RY*( 16) C 1 0.00000 2.59423 30. RY*( 17) C 1 0.00000 0.48274 31. RY*( 18) C 1 0.00000 2.88535 32. RY*( 19) C 1 0.00000 2.44844 33. RY*( 20) C 1 0.00000 2.63111 34. RY*( 21) C 1 0.00000 1.88890 35. RY*( 22) C 1 0.00000 2.70571 36. RY*( 1) C 2 0.00462 1.04741 37. RY*( 2) C 2 0.00268 1.13218 38. RY*( 3) C 2 0.00170 1.20013 39. RY*( 4) C 2 0.00111 1.51863 40. RY*( 5) C 2 0.00099 1.16780 41. RY*( 6) C 2 0.00034 2.57458 42. RY*( 7) C 2 0.00014 0.69978 43. RY*( 8) C 2 0.00000 0.31596 44. RY*( 9) C 2 0.00000 1.76001 45. RY*( 10) C 2 0.00000 1.43836 46. RY*( 11) C 2 0.00000 0.26176 47. RY*( 12) C 2 0.00000 3.03911 48. RY*( 13) C 2 0.00000 22.79501 49. RY*( 14) C 2 0.00000 3.28231 50. RY*( 15) C 2 0.00001 1.12321 51. RY*( 16) C 2 0.00000 2.99238 52. RY*( 17) C 2 0.00000 1.88305 53. RY*( 18) C 2 0.00000 2.65433 54. RY*( 19) C 2 0.00000 1.46202 55. RY*( 20) C 2 0.00000 2.38526 56. RY*( 21) C 2 0.00000 1.47538 57. RY*( 22) C 2 0.00000 2.93275 58. RY*( 1) F 3 0.00293 0.69409 59. RY*( 2) F 3 0.00076 0.90338 60. RY*( 3) F 3 0.00048 0.61369 61. RY*( 4) F 3 0.00012 1.11636 62. RY*( 5) F 3 0.00000 1.49431 63. RY*( 6) F 3 0.00000 6.08547 64. RY*( 7) F 3 0.00000 66.38650 65. RY*( 8) F 3 0.00000 1.45893 66. RY*( 9) F 3 0.00000 6.05777 67. RY*( 10) F 3 0.00000 2.36721 68. RY*( 11) F 3 0.00000 1.33512 69. RY*( 12) F 3 0.00000 6.07051 70. RY*( 13) F 3 0.00000 2.10847 71. RY*( 14) F 3 0.00000 9.38621 72. RY*( 15) F 3 0.00001 2.27616 73. RY*( 16) F 3 0.00000 9.11522 74. RY*( 17) F 3 0.00001 2.24234 75. RY*( 18) F 3 0.00000 9.07734 76. RY*( 19) F 3 0.00000 2.45405 77. RY*( 20) F 3 0.00000 9.28619 78. RY*( 21) F 3 0.00000 2.29682 79. RY*( 22) F 3 0.00000 9.13847 80. RY*( 1) H 4 0.00109 0.63765 81. RY*( 2) H 4 0.00018 1.98631 82. RY*( 3) H 4 0.00009 2.14956 83. RY*( 4) H 4 0.00005 2.33288 84. RY*( 5) H 4 0.00002 2.57009 85. RY*( 1) H 5 0.00109 0.63765 86. RY*( 2) H 5 0.00018 1.98631 87. RY*( 3) H 5 0.00009 2.14956 88. RY*( 4) H 5 0.00005 2.33288 89. RY*( 5) H 5 0.00002 2.57009 90. RY*( 1) H 6 0.00071 0.87738 91. RY*( 2) H 6 0.00014 1.98003 92. RY*( 3) H 6 0.00011 1.92195 93. RY*( 4) H 6 0.00006 2.03073 94. RY*( 5) H 6 0.00002 2.65252 95. RY*( 1) H 7 0.00101 0.77830 96. RY*( 2) H 7 0.00016 1.99246 97. RY*( 3) H 7 0.00011 1.95276 98. RY*( 4) H 7 0.00007 2.15336 99. RY*( 5) H 7 0.00004 2.61008 100. RY*( 1) H 8 0.00101 0.77830 101. RY*( 2) H 8 0.00016 1.99246 102. RY*( 3) H 8 0.00011 1.95276 103. RY*( 4) H 8 0.00007 2.15336 104. RY*( 5) H 8 0.00004 2.61008 105. BD*( 1) C 1 - C 2 0.01281 0.37724 106. BD*( 1) C 1 - H 6 0.00501 0.38180 107. BD*( 1) C 1 - H 7 0.00857 0.38982 108. BD*( 1) C 1 - H 8 0.00857 0.38982 109. BD*( 1) C 2 - F 3 0.02531 0.21064 110. BD*( 1) C 2 - H 4 0.02354 0.36458 111. BD*( 1) C 2 - H 5 0.02354 0.36458 ------------------------------- Total Lewis 25.86660 ( 99.4869%) Valence non-Lewis 0.10733 ( 0.4128%) Rydberg non-Lewis 0.02607 ( 0.1003%) ------------------------------- Total unit 1 26.00000 (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)\C2H5F1\ESSELMAN\07-Jul-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C2H5F fluo roethane\\0,1\C\C,1,1.509696036\F,2,1.405203065,1,109.8793936\H,2,1.09 2370921,1,112.054597,3,118.5080748,0\H,2,1.092370921,1,112.054597,3,-1 18.5080748,0\H,1,1.093460686,2,109.83144,3,180.,0\H,1,1.091377627,2,11 0.8066007,3,-60.37005541,0\H,1,1.091377627,2,110.8066007,3,60.37005541 ,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-179.1270435\RMSD=3.134e-09 \Dipole=-0.7327664,0.,-0.3642576\Quadrupole=-0.4898585,0.6892543,-0.19 93958,0.,-1.0702783,0.\PG=CS [SG(C2H1F1),X(H4)]\\@ The archive entry for this job was punched. DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 7 09:04:49 2026.