Entering Link 1 = C:\G03W\l1.exe PID= 1316. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 13-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 2\Mini Pro ject\NEW BASIS SET\Optimised structures\F_SINGLET_FREQ.chk ------------------------------------------------------------- # freq rob3lyp/6-311++g(d,p) geom=connectivity pop=(full,nbo) ------------------------------------------------------------- 1/10=4,30=1,38=11,57=2/1,3,6; 2/17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=6,69=2/1; 5/5=2,38=5/2; 6/7=3,12=2,28=1/1,7; 7//1,2,3,16; 1/38=10/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=10/3; 99//99; 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=6,16=3,69=2/1; 5/5=2,23=1,38=5/2; 6/7=2,8=2,9=2,10=2,12=2,28=1/1,7; 7/7=1/1,2,3,16; 1/38=10/6(-5); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=10/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0.60014 F 0. 1.0343 -0.20005 F 0. -1.0343 -0.20005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 9 NFrqRd= 0 LFDDif= 0 Numerical evaluation of force-constants. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.600137 2 9 0 0.000000 1.034296 -0.200046 3 9 0 0.000000 -1.034296 -0.200046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 F 1.307693 0.000000 3 F 1.307693 2.068592 0.000000 Stoichiometry CF2 Framework group C2V[C2(C),SGV(F2)] Deg. of freedom 2 Full point group C2V 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 6 0 0.000000 0.000000 0.600137 2 9 0 0.000000 1.034296 -0.200046 3 9 0 0.000000 -1.034296 -0.200046 --------------------------------------------------------------------- Rotational constants (GHZ): 86.5470915 12.4331281 10.8713749 Standard basis: 6-311++G(d,p) (5D, 7F) There are 27 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 69 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 64.4248163410 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 27 7 11 21 NBsUse= 66 1.00D-06 NBFU= 27 7 11 21 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. 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(ROB+HF-LYP) = -237.774336339 A.U. after 9 cycles Convg = 0.2383D-08 -V/T = 2.0025 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.76970 -24.76969 -10.39164 -1.35610 -1.28006 Alpha occ. eigenvalues -- -0.72463 -0.62037 -0.57240 -0.56548 -0.49676 Alpha occ. eigenvalues -- -0.46981 -0.32428 Alpha virt. eigenvalues -- -0.10729 0.02155 0.04005 0.05609 0.05851 Alpha virt. eigenvalues -- 0.18505 0.19310 0.20389 0.22915 0.23410 Alpha virt. eigenvalues -- 0.24265 0.24516 0.30076 0.31241 0.38358 Alpha virt. eigenvalues -- 0.50492 0.51170 0.61619 0.77041 1.10438 Alpha virt. eigenvalues -- 1.17782 1.19661 1.19857 1.23821 1.37710 Alpha virt. eigenvalues -- 1.38480 1.39425 1.44406 1.62664 1.74062 Alpha virt. eigenvalues -- 1.81086 1.92072 2.55417 2.73542 2.92609 Alpha virt. eigenvalues -- 3.68846 3.69730 3.70657 3.71387 3.75656 Alpha virt. eigenvalues -- 3.91648 3.98038 4.16628 4.39701 4.83732 Alpha virt. eigenvalues -- 6.18683 6.18943 6.19420 6.27032 6.34383 Alpha virt. eigenvalues -- 6.67458 23.43681 66.65057 66.66705 Molecular Orbital Coefficients 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (A1)--O (B2)--O EIGENVALUES -- -24.76970 -24.76969 -10.39164 -1.35610 -1.28006 1 1 C 1S 0.00000 0.00001 0.56305 -0.04803 0.00000 2 2S 0.00000 -0.00004 0.46408 -0.07448 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00014 0.00000 0.00000 0.00000 0.06884 5 2PZ 0.00000 -0.00006 -0.00348 -0.05319 0.00000 6 3S 0.00000 0.00039 0.01543 0.19474 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00043 0.00000 0.00000 0.00000 0.10268 9 3PZ 0.00000 -0.00044 -0.00021 -0.08167 0.00000 10 4S 0.00000 0.00159 -0.01604 0.04736 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00080 0.00000 0.00000 0.00000 0.01394 13 4PZ 0.00000 -0.00109 0.00241 0.00232 0.00000 14 5S 0.00000 -0.00181 -0.00050 0.02107 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY -0.00083 0.00000 0.00000 0.00000 0.00991 17 5PZ 0.00000 0.00088 0.00019 -0.01112 0.00000 18 6D 0 0.00000 0.00010 0.00004 0.00839 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00016 0.00000 0.00000 0.00000 -0.04402 21 6D+2 0.00000 -0.00015 -0.00065 -0.01949 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 F 1S 0.38725 0.38726 -0.00004 -0.08165 -0.08917 24 2S 0.33371 0.33372 -0.00009 -0.13212 -0.14443 25 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PY -0.00048 -0.00054 -0.00019 -0.03402 -0.02138 27 2PZ 0.00034 0.00035 0.00013 0.01927 0.02049 28 3S 0.00857 0.00856 0.00065 0.39436 0.43374 29 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PY -0.00006 0.00014 0.00020 -0.05536 -0.03284 31 3PZ -0.00002 -0.00008 -0.00008 0.03217 0.03144 32 4S -0.00485 -0.00542 -0.00134 0.28257 0.31389 33 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PY 0.00037 0.00052 0.00072 -0.02285 -0.01297 35 4PZ -0.00019 -0.00023 -0.00089 0.01061 0.00990 36 5S 0.00473 0.00250 0.00566 -0.03244 -0.04089 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY -0.00122 0.00001 -0.00238 0.00368 0.01203 39 5PZ 0.00054 -0.00002 0.00216 -0.00341 -0.00470 40 6D 0 -0.00001 0.00001 -0.00007 -0.00099 0.00044 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 -0.00001 0.00004 0.00038 -0.00673 -0.00508 43 6D+2 0.00000 0.00002 0.00024 -0.00478 -0.00206 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 F 1S -0.38725 0.38726 -0.00004 -0.08165 0.08917 46 2S -0.33371 0.33372 -0.00009 -0.13212 0.14443 47 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PY -0.00048 0.00054 0.00019 0.03402 -0.02138 49 2PZ -0.00034 0.00035 0.00013 0.01927 -0.02049 50 3S -0.00857 0.00856 0.00065 0.39436 -0.43374 51 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PY -0.00006 -0.00014 -0.00020 0.05536 -0.03284 53 3PZ 0.00002 -0.00008 -0.00008 0.03217 -0.03144 54 4S 0.00485 -0.00542 -0.00134 0.28257 -0.31389 55 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4PY 0.00037 -0.00052 -0.00072 0.02285 -0.01297 57 4PZ 0.00019 -0.00023 -0.00089 0.01061 -0.00990 58 5S -0.00473 0.00250 0.00566 -0.03244 0.04089 59 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 5PY -0.00122 -0.00001 0.00238 -0.00368 0.01203 61 5PZ -0.00054 -0.00002 0.00216 -0.00341 0.00470 62 6D 0 0.00001 0.00001 -0.00007 -0.00099 -0.00044 63 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 64 6D-1 -0.00001 -0.00004 -0.00038 0.00673 -0.00508 65 6D+2 0.00000 0.00002 0.00024 -0.00478 0.00206 66 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1)--O (B2)--O (B1)--O (A1)--O (A2)--O EIGENVALUES -- -0.72463 -0.62037 -0.57240 -0.56548 -0.49676 1 1 C 1S -0.07896 0.00000 0.00000 -0.03148 0.00000 2 2S -0.12633 0.00000 0.00000 -0.05016 0.00000 3 2PX 0.00000 0.00000 0.11194 0.00000 0.00000 4 2PY 0.00000 0.15011 0.00000 0.00000 0.00000 5 2PZ -0.06366 0.00000 0.00000 0.07999 0.00000 6 3S 0.37633 0.00000 0.00000 0.15005 0.00000 7 3PX 0.00000 0.00000 0.18258 0.00000 0.00000 8 3PY 0.00000 0.23984 0.00000 0.00000 0.00000 9 3PZ -0.11563 0.00000 0.00000 0.12461 0.00000 10 4S 0.25660 0.00000 0.00000 0.12847 0.00000 11 4PX 0.00000 0.00000 0.08656 0.00000 0.00000 12 4PY 0.00000 0.06035 0.00000 0.00000 0.00000 13 4PZ -0.03282 0.00000 0.00000 0.05130 0.00000 14 5S -0.00376 0.00000 0.00000 0.00814 0.00000 15 5PX 0.00000 0.00000 0.00517 0.00000 0.00000 16 5PY 0.00000 -0.00192 0.00000 0.00000 0.00000 17 5PZ 0.00377 0.00000 0.00000 0.00084 0.00000 18 6D 0 0.01170 0.00000 0.00000 -0.04958 0.00000 19 6D+1 0.00000 0.00000 -0.04154 0.00000 0.00000 20 6D-1 0.00000 -0.05687 0.00000 0.00000 0.00000 21 6D+2 -0.01599 0.00000 0.00000 -0.02297 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.04272 23 2 F 1S 0.03941 0.02180 0.00000 -0.00136 0.00000 24 2S 0.06447 0.03569 0.00000 -0.00227 0.00000 25 2PX 0.00000 0.00000 0.19762 0.00000 0.23032 26 2PY -0.13917 -0.11986 0.00000 0.12102 0.00000 27 2PZ 0.08472 0.15948 0.00000 0.16121 0.00000 28 3S -0.19948 -0.10914 0.00000 0.00838 0.00000 29 3PX 0.00000 0.00000 0.28616 0.00000 0.33266 30 3PY -0.20085 -0.16972 0.00000 0.17236 0.00000 31 3PZ 0.12222 0.22841 0.00000 0.23302 0.00000 32 4S -0.22719 -0.15069 0.00000 0.00480 0.00000 33 4PX 0.00000 0.00000 0.23546 0.00000 0.28617 34 4PY -0.12132 -0.10597 0.00000 0.14723 0.00000 35 4PZ 0.07318 0.15734 0.00000 0.18867 0.00000 36 5S -0.05907 -0.02888 0.00000 -0.01271 0.00000 37 5PX 0.00000 0.00000 0.01816 0.00000 0.03697 38 5PY 0.00567 -0.01358 0.00000 0.01699 0.00000 39 5PZ -0.00740 0.01023 0.00000 0.01647 0.00000 40 6D 0 -0.00104 0.00410 0.00000 0.00843 0.00000 41 6D+1 0.00000 0.00000 0.00677 0.00000 0.00579 42 6D-1 -0.00886 -0.00927 0.00000 -0.00405 0.00000 43 6D+2 -0.00726 -0.00342 0.00000 0.00571 0.00000 44 6D-2 0.00000 0.00000 -0.01070 0.00000 -0.00747 45 3 F 1S 0.03941 -0.02180 0.00000 -0.00136 0.00000 46 2S 0.06447 -0.03569 0.00000 -0.00227 0.00000 47 2PX 0.00000 0.00000 0.19762 0.00000 -0.23032 48 2PY 0.13917 -0.11986 0.00000 -0.12102 0.00000 49 2PZ 0.08472 -0.15948 0.00000 0.16121 0.00000 50 3S -0.19948 0.10914 0.00000 0.00838 0.00000 51 3PX 0.00000 0.00000 0.28616 0.00000 -0.33266 52 3PY 0.20085 -0.16972 0.00000 -0.17236 0.00000 53 3PZ 0.12222 -0.22841 0.00000 0.23302 0.00000 54 4S -0.22719 0.15069 0.00000 0.00480 0.00000 55 4PX 0.00000 0.00000 0.23546 0.00000 -0.28617 56 4PY 0.12132 -0.10597 0.00000 -0.14723 0.00000 57 4PZ 0.07318 -0.15734 0.00000 0.18867 0.00000 58 5S -0.05907 0.02888 0.00000 -0.01271 0.00000 59 5PX 0.00000 0.00000 0.01816 0.00000 -0.03697 60 5PY -0.00567 -0.01358 0.00000 -0.01699 0.00000 61 5PZ -0.00740 -0.01023 0.00000 0.01647 0.00000 62 6D 0 -0.00104 -0.00410 0.00000 0.00843 0.00000 63 6D+1 0.00000 0.00000 0.00677 0.00000 -0.00579 64 6D-1 0.00886 -0.00927 0.00000 0.00405 0.00000 65 6D+2 -0.00726 0.00342 0.00000 0.00571 0.00000 66 6D-2 0.00000 0.00000 0.01070 0.00000 -0.00747 11 12 13 14 15 (B2)--O (A1)--O (B1)--V (A1)--V (B2)--V EIGENVALUES -- -0.46981 -0.32428 -0.10729 0.02155 0.04005 1 1 C 1S 0.00000 -0.07603 0.00000 0.01118 0.00000 2 2S 0.00000 -0.12132 0.00000 0.02029 0.00000 3 2PX 0.00000 0.00000 0.28495 0.00000 0.00000 4 2PY -0.01083 0.00000 0.00000 0.00000 0.07921 5 2PZ 0.00000 0.19384 0.00000 -0.08412 0.00000 6 3S 0.00000 0.35618 0.00000 -0.11137 0.00000 7 3PX 0.00000 0.00000 0.44177 0.00000 0.00000 8 3PY -0.01422 0.00000 0.00000 0.00000 0.11372 9 3PZ 0.00000 0.26890 0.00000 -0.09775 0.00000 10 4S 0.00000 0.58347 0.00000 0.42817 0.00000 11 4PX 0.00000 0.00000 0.53452 0.00000 0.00000 12 4PY 0.01222 0.00000 0.00000 0.00000 0.36239 13 4PZ 0.00000 0.15300 0.00000 -0.50089 0.00000 14 5S 0.00000 0.10467 0.00000 1.90929 0.00000 15 5PX 0.00000 0.00000 0.13562 0.00000 0.00000 16 5PY 0.02033 0.00000 0.00000 0.00000 1.24692 17 5PZ 0.00000 0.00585 0.00000 -0.66848 0.00000 18 6D 0 0.00000 -0.01136 0.00000 0.00024 0.00000 19 6D+1 0.00000 0.00000 -0.01216 0.00000 0.00000 20 6D-1 0.03442 0.00000 0.00000 0.00000 0.02498 21 6D+2 0.00000 0.02840 0.00000 0.01238 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 F 1S 0.00172 0.01124 0.00000 0.01790 0.01793 24 2S 0.00289 0.01883 0.00000 0.03036 0.03039 25 2PX 0.00000 0.00000 -0.12601 0.00000 0.00000 26 2PY 0.19374 0.01921 0.00000 0.01106 -0.01473 27 2PZ 0.13839 -0.12712 0.00000 0.02722 -0.04290 28 3S 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0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3PX 0.38509 52 3PY 0.00000 0.36430 53 3PZ 0.00000 0.00000 0.39485 54 4S 0.00000 0.00000 0.00000 0.52379 55 4PX 0.20017 0.00000 0.00000 0.00000 0.27467 56 4PY 0.00000 0.16808 0.00000 0.00000 0.00000 57 4PZ 0.00000 0.00000 0.19311 0.00000 0.00000 58 5S 0.00000 0.00000 0.00000 -0.00156 0.00000 59 5PX 0.00808 0.00000 0.00000 0.00000 0.02077 60 5PY 0.00000 0.00326 0.00000 0.00000 0.00000 61 5PZ 0.00000 0.00000 0.00788 0.00000 0.00000 62 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 63 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 64 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 65 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 66 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4PY 0.21038 57 4PZ 0.00000 0.25443 58 5S 0.00000 0.00000 0.01754 59 5PX 0.00000 0.00000 0.00000 0.00339 60 5PY 0.00844 0.00000 0.00000 0.00000 0.00167 61 5PZ 0.00000 0.02114 0.00000 0.00000 0.00000 62 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 63 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 64 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 65 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 66 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5PZ 0.00602 62 6D 0 0.00000 0.00029 63 6D+1 0.00000 0.00000 0.00016 64 6D-1 0.00000 0.00000 0.00000 0.00052 65 6D+2 0.00000 0.00000 0.00000 0.00000 0.00033 66 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 6D-2 0.00034 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 C 1S 1.10516 0.55258 0.55258 0.00000 2 2S 0.88377 0.44189 0.44189 0.00000 3 2PX 0.06762 0.03381 0.03381 0.00000 4 2PY 0.15138 0.07569 0.07569 0.00000 5 2PZ 0.24771 0.12386 0.12386 0.00000 6 3S 0.95937 0.47969 0.47969 0.00000 7 3PX 0.19202 0.09601 0.09601 0.00000 8 3PY 0.36727 0.18364 0.18364 0.00000 9 3PZ 0.52526 0.26263 0.26263 0.00000 10 4S 0.91047 0.45524 0.45524 0.00000 11 4PX 0.09771 0.04886 0.04886 0.00000 12 4PY 0.03858 0.01929 0.01929 0.00000 13 4PZ 0.14757 0.07378 0.07378 0.00000 14 5S 0.11904 0.05952 0.05952 0.00000 15 5PX 0.00313 0.00157 0.00157 0.00000 16 5PY 0.01414 0.00707 0.00707 0.00000 17 5PZ 0.00762 0.00381 0.00381 0.00000 18 6D 0 0.02820 0.01410 0.01410 0.00000 19 6D+1 0.01790 0.00895 0.00895 0.00000 20 6D-1 0.06590 0.03295 0.03295 0.00000 21 6D+2 0.02934 0.01467 0.01467 0.00000 22 6D-2 0.02668 0.01334 0.01334 0.00000 23 2 F 1S 1.07735 0.53868 0.53868 0.00000 24 2S 0.91726 0.45863 0.45863 0.00000 25 2PX 0.39366 0.19683 0.19683 0.00000 26 2PY 0.37924 0.18962 0.18962 0.00000 27 2PZ 0.40515 0.20257 0.20257 0.00000 28 3S 1.10469 0.55234 0.55234 0.00000 29 3PX 0.77897 0.38949 0.38949 0.00000 30 3PY 0.76097 0.38049 0.38049 0.00000 31 3PZ 0.80052 0.40026 0.40026 0.00000 32 4S 0.83335 0.41667 0.41667 0.00000 33 4PX 0.58922 0.29461 0.29461 0.00000 34 4PY 0.46393 0.23197 0.23197 0.00000 35 4PZ 0.51463 0.25731 0.25731 0.00000 36 5S -0.07243 -0.03622 -0.03622 0.00000 37 5PX 0.03432 0.01716 0.01716 0.00000 38 5PY 0.01122 0.00561 0.00561 0.00000 39 5PZ -0.00083 -0.00041 -0.00041 0.00000 40 6D 0 0.00082 0.00041 0.00041 0.00000 41 6D+1 0.00042 0.00021 0.00021 0.00000 42 6D-1 0.00243 0.00121 0.00121 0.00000 43 6D+2 0.00133 0.00066 0.00066 0.00000 44 6D-2 0.00087 0.00044 0.00044 0.00000 45 3 F 1S 1.07735 0.53868 0.53868 0.00000 46 2S 0.91726 0.45863 0.45863 0.00000 47 2PX 0.39366 0.19683 0.19683 0.00000 48 2PY 0.37924 0.18962 0.18962 0.00000 49 2PZ 0.40515 0.20257 0.20257 0.00000 50 3S 1.10469 0.55234 0.55234 0.00000 51 3PX 0.77897 0.38949 0.38949 0.00000 52 3PY 0.76097 0.38049 0.38049 0.00000 53 3PZ 0.80052 0.40026 0.40026 0.00000 54 4S 0.83335 0.41667 0.41667 0.00000 55 4PX 0.58922 0.29461 0.29461 0.00000 56 4PY 0.46393 0.23197 0.23197 0.00000 57 4PZ 0.51463 0.25731 0.25731 0.00000 58 5S -0.07243 -0.03622 -0.03622 0.00000 59 5PX 0.03432 0.01716 0.01716 0.00000 60 5PY 0.01122 0.00561 0.00561 0.00000 61 5PZ -0.00083 -0.00041 -0.00041 0.00000 62 6D 0 0.00082 0.00041 0.00041 0.00000 63 6D+1 0.00042 0.00021 0.00021 0.00000 64 6D-1 0.00243 0.00121 0.00121 0.00000 65 6D+2 0.00133 0.00066 0.00066 0.00000 66 6D-2 0.00087 0.00044 0.00044 0.00000 Electronic spatial extent (au): = 115.1211 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5139 Tot= 0.5139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5494 YY= -16.4087 ZZ= -17.5544 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6214 YY= -0.2379 ZZ= -1.3836 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -8.7861 XYY= 0.0000 XXY= 0.0000 XXZ= -1.7106 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5020 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.7868 YYYY= -74.7509 ZZZZ= -36.3413 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.2722 XXZZ= -7.3971 YYZZ= -17.1715 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.442481634105D+01 E-N=-6.936727611414D+02 KE= 2.371763332194D+02 Symmetry A1 KE= 1.295132958539D+02 Symmetry A2 KE= 6.705863443009D+00 Symmetry B1 KE= 5.333327544671D+00 Symmetry B2 KE= 9.562384637782D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -24.76970 37.18236 2 (A1)--O -24.76969 37.18324 3 (A1)--O -10.39164 15.97248 4 (A1)--O -1.35610 3.50050 5 (B2)--O -1.28006 3.97092 6 (A1)--O -0.72463 3.15202 7 (B2)--O -0.62037 3.09389 8 (B1)--O -0.57240 2.66666 9 (A1)--O -0.56548 2.75959 10 (A2)--O -0.49676 3.35293 11 (B2)--O -0.46981 3.56475 12 (A1)--O -0.32428 2.18881 13 (B1)--V -0.10729 2.10975 14 (A1)--V 0.02155 0.42270 15 (B2)--V 0.04005 0.49100 16 (A1)--V 0.05609 0.31257 17 (B1)--V 0.05851 0.26395 18 (B2)--V 0.18505 2.26664 19 (A1)--V 0.19310 2.07169 20 (B2)--V 0.20389 0.68266 21 (A2)--V 0.22915 0.68965 22 (A1)--V 0.23410 1.00645 23 (B1)--V 0.24265 0.74484 24 (A1)--V 0.24516 1.48086 25 (A1)--V 0.30076 1.01097 26 (B2)--V 0.31241 0.73961 27 (B2)--V 0.38358 0.95890 28 (B1)--V 0.50492 1.38249 29 (A1)--V 0.51170 1.61135 30 (B2)--V 0.61619 1.85284 31 (A1)--V 0.77041 2.48526 32 (A1)--V 1.10438 3.26914 33 (A2)--V 1.17782 3.31867 34 (B2)--V 1.19661 2.73086 35 (B1)--V 1.19857 3.14317 36 (A1)--V 1.23821 3.04578 37 (A2)--V 1.37710 2.57123 38 (B1)--V 1.38480 2.62295 39 (B2)--V 1.39425 3.45595 40 (A1)--V 1.44406 2.55392 41 (A1)--V 1.62664 4.02859 42 (B2)--V 1.74062 4.74680 43 (A1)--V 1.81086 4.70967 44 (B2)--V 1.92072 4.80804 45 (B1)--V 2.55417 6.19482 46 (A1)--V 2.73542 6.45700 47 (B2)--V 2.92609 6.87034 48 (A2)--V 3.68846 6.12940 49 (B1)--V 3.69730 6.13555 50 (B2)--V 3.70657 6.16066 51 (A1)--V 3.71387 6.16147 52 (B2)--V 3.75656 6.33149 53 (A2)--V 3.91648 6.38138 54 (B1)--V 3.98038 6.51336 55 (A1)--V 4.16628 6.67828 56 (A1)--V 4.39701 7.18786 57 (B2)--V 4.83732 7.93149 58 (A2)--V 6.18683 15.08149 59 (A1)--V 6.18943 15.08386 60 (B1)--V 6.19420 15.08957 61 (B2)--V 6.27032 15.09065 62 (A1)--V 6.34383 15.33397 63 (B2)--V 6.67458 15.15802 64 (A1)--V 23.43681 60.15778 65 (A1)--V 66.65057 163.93597 66 (B2)--V 66.66705 163.91250 Total kinetic energy from orbitals= 2.371763332194D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 F(19) 0.00000 0.00000 0.00000 0.00000 3 F(19) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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 Analyzing the SCF density Job title: Title Card Required Storage needed: 13452 in NPA, 17653 in NBO ( 6291416 available) Computed number of electrons 12.00000000 does not match expected value of 24. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99996 2 C 1 S Val( 2S) 0.78859 3 C 1 S Ryd( 3S) 0.01801 4 C 1 S Ryd( 4S) 0.00005 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.16221 7 C 1 px Ryd( 3p) 0.00008 8 C 1 px Ryd( 4p) 0.00004 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.21613 11 C 1 py Ryd( 3p) 0.00465 12 C 1 py Ryd( 4p) 0.00025 13 C 1 py Ryd( 5p) 0.00007 14 C 1 pz Val( 2p) 0.46707 15 C 1 pz Ryd( 3p) 0.00419 16 C 1 pz Ryd( 4p) 0.00051 17 C 1 pz Ryd( 5p) 0.00001 18 C 1 dxy Ryd( 3d) 0.00114 19 C 1 dxz Ryd( 3d) 0.00113 20 C 1 dyz Ryd( 3d) 0.00226 21 C 1 dx2y2 Ryd( 3d) 0.00109 22 C 1 dz2 Ryd( 3d) 0.00174 23 F 2 S Cor( 1S) 0.99996 24 F 2 S Val( 2S) 0.93472 25 F 2 S Ryd( 3S) 0.00052 26 F 2 S Ryd( 4S) 0.00002 27 F 2 S Ryd( 5S) 0.00000 28 F 2 px Val( 2p) 0.91723 29 F 2 px Ryd( 3p) 0.00004 30 F 2 px Ryd( 4p) 0.00001 31 F 2 px Ryd( 5p) 0.00000 32 F 2 py Val( 2p) 0.88671 33 F 2 py Ryd( 3p) 0.00017 34 F 2 py Ryd( 4p) 0.00005 35 F 2 py Ryd( 5p) 0.00003 36 F 2 pz Val( 2p) 0.92362 37 F 2 pz Ryd( 3p) 0.00031 38 F 2 pz Ryd( 4p) 0.00005 39 F 2 pz Ryd( 5p) 0.00002 40 F 2 dxy Ryd( 3d) 0.00028 41 F 2 dxz Ryd( 3d) 0.00014 42 F 2 dyz Ryd( 3d) 0.00083 43 F 2 dx2y2 Ryd( 3d) 0.00044 44 F 2 dz2 Ryd( 3d) 0.00026 45 F 3 S Cor( 1S) 0.99996 46 F 3 S Val( 2S) 0.93472 47 F 3 S Ryd( 3S) 0.00052 48 F 3 S Ryd( 4S) 0.00002 49 F 3 S Ryd( 5S) 0.00000 50 F 3 px Val( 2p) 0.91723 51 F 3 px Ryd( 3p) 0.00004 52 F 3 px Ryd( 4p) 0.00001 53 F 3 px Ryd( 5p) 0.00000 54 F 3 py Val( 2p) 0.88671 55 F 3 py Ryd( 3p) 0.00017 56 F 3 py Ryd( 4p) 0.00005 57 F 3 py Ryd( 5p) 0.00003 58 F 3 pz Val( 2p) 0.92362 59 F 3 pz Ryd( 3p) 0.00031 60 F 3 pz Ryd( 4p) 0.00005 61 F 3 pz Ryd( 5p) 0.00002 62 F 3 dxy Ryd( 3d) 0.00028 63 F 3 dxz Ryd( 3d) 0.00014 64 F 3 dyz Ryd( 3d) 0.00083 65 F 3 dx2y2 Ryd( 3d) 0.00044 66 F 3 dz2 Ryd( 3d) 0.00026 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on F 2 1 low occupancy (<1.9990e) core orbital found on F 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 3.33083 0.99996 1.63399 0.03522 2.66917 F 2 4.33458 0.99996 3.66229 0.00317 4.66542 F 3 4.33458 0.99996 3.66229 0.00317 4.66542 ======================================================================= * Total * 12.00000 2.99988 8.95856 0.04155 12.00000 Natural Population -------------------------------------------------------- Core 2.99988 ( 49.9981% of 6) Valence 8.95856 (149.3094% of 6) Natural Minimal Basis 11.95845 ( 99.6537% of 12) Natural Rydberg Basis 0.04155 ( 0.3463% of 12) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.79)2p( 0.85)3S( 0.02)3p( 0.01)3d( 0.01) F 2 [core]2S( 0.93)2p( 2.73) F 3 [core]2S( 0.93)2p( 2.73) 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 5.99282 6.00718 3 0 0 3 6 9 0.26 2(2) 1.90 5.99282 6.00718 3 0 0 3 6 9 0.26 3(1) 1.80 5.99282 6.00718 3 0 0 3 6 9 0.26 4(2) 1.80 5.99282 6.00718 3 0 0 3 6 9 0.26 5(1) 1.70 5.99282 6.00718 3 0 0 3 6 9 0.26 6(2) 1.70 5.99282 6.00718 3 0 0 3 6 9 0.26 7(1) 1.60 5.99282 6.00718 3 0 0 3 6 9 0.26 8(2) 1.60 5.99282 6.00718 3 0 0 3 6 9 0.26 9(1) 1.50 5.99282 6.00718 3 0 0 3 6 9 0.26 10(2) 1.50 5.99282 6.00718 3 0 0 3 6 9 0.26 11(1) 1.90 5.99282 6.00718 3 0 0 3 6 9 0.26 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on F 2 1 low occupancy (<1.9990e) core orbital found on F 3 -------------------------------------------------------- Core 2.99988 ( 49.998% of 6) Valence Lewis 2.99293 ( 49.882% of 6) ================== ============================ Total Lewis 5.99282 ( 49.940% of 12) ----------------------------------------------------- Valence non-Lewis 5.99252 ( 49.938% of 12) Rydberg non-Lewis 0.01466 ( 0.122% of 12) ================== ============================ Total non-Lewis 6.00718 ( 50.060% of 12) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99996) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (0.99996) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99996) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99858) LP ( 1) C 1 s( 71.54%)p 0.40( 28.40%)d 0.00( 0.06%) 0.0000 0.8450 -0.0356 -0.0011 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5304 -0.0497 0.0152 -0.0005 0.0000 0.0000 0.0000 0.0128 -0.0218 5. (0.27496) LP*( 2) C 1 s( 31.93%)p 2.12( 67.83%)d 0.01( 0.24%) 0.0000 0.5239 0.2116 0.0062 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8224 -0.0404 0.0166 -0.0004 0.0000 0.0000 0.0000 -0.0280 0.0400 6. (0.21977) LP*( 3) C 1 s( 0.00%)p 1.00( 99.29%)d 0.01( 0.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9916 0.0982 -0.0073 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0841 0.0000 0.0000 7. (0.16345) LP*( 4) C 1 s( 0.00%)p 1.00( 99.31%)d 0.01( 0.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9962 -0.0225 -0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0831 0.0000 0.0000 0.0000 8. (0.99717) LP ( 1) F 2 s( 72.69%)p 0.38( 27.30%)d 0.00( 0.01%) 0.0000 0.8526 -0.0029 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.4240 -0.0022 -0.0031 0.0034 -0.3053 0.0018 0.0024 -0.0023 0.0000 0.0000 0.0070 0.0056 -0.0002 9. (0.98074) LP*( 2) F 2 s( 0.03%)p99.99( 99.94%)d 1.27( 0.03%) 0.0000 0.0163 -0.0004 -0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.6055 -0.0009 -0.0034 0.0005 -0.7955 -0.0033 -0.0015 -0.0008 0.0000 0.0000 0.0049 -0.0093 -0.0151 10. (0.91766) LP*( 3) F 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0030 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 0.0123 0.0000 0.0000 0.0000 11. (0.76877) LP*( 4) F 2 s( 27.27%)p 2.66( 72.60%)d 0.00( 0.13%) 0.0000 0.5222 0.0061 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.6727 0.0062 0.0045 0.0033 0.5228 -0.0030 -0.0051 -0.0021 0.0000 0.0000 -0.0304 -0.0202 0.0000 12. (0.99717) LP ( 1) F 3 s( 72.69%)p 0.38( 27.30%)d 0.00( 0.01%) 0.0000 0.8526 -0.0029 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4240 0.0022 0.0031 -0.0034 -0.3053 0.0018 0.0024 -0.0023 0.0000 0.0000 -0.0070 0.0056 -0.0002 13. (0.98074) LP*( 2) F 3 s( 0.03%)p99.99( 99.94%)d 1.27( 0.03%) 0.0000 0.0163 -0.0004 -0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 0.6055 0.0009 0.0034 -0.0005 -0.7955 -0.0033 -0.0015 -0.0008 0.0000 0.0000 -0.0049 -0.0093 -0.0151 14. (0.91766) LP*( 3) F 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0030 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0172 0.0123 0.0000 0.0000 0.0000 15. (0.76877) LP*( 4) F 3 s( 27.27%)p 2.66( 72.60%)d 0.00( 0.13%) 0.0000 0.5222 0.0061 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.6727 -0.0062 -0.0045 -0.0033 0.5228 -0.0030 -0.0051 -0.0021 0.0000 0.0000 0.0304 -0.0202 0.0000 16. (0.00592) RY*( 1) C 1 s( 75.90%)p 0.12( 9.37%)d 0.19( 14.73%) 0.0000 -0.0815 0.8638 -0.0787 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1708 -0.1816 -0.1762 -0.0229 0.0000 0.0000 0.0000 -0.2674 -0.2754 17. (0.00307) RY*( 2) C 1 s( 0.00%)p 1.00( 89.93%)d 0.11( 10.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1142 0.9016 0.2625 -0.0665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3173 0.0000 0.0000 18. (0.00177) RY*( 3) C 1 s( 1.22%)p50.30( 61.51%)d30.48( 37.27%) 0.0000 -0.0550 0.0815 0.0260 0.0434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0317 -0.7784 -0.0744 -0.0507 0.0000 0.0000 0.0000 0.3996 0.4616 19. (0.00114) RY*( 4) C 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 1.0000 0.0000 0.0000 0.0000 0.0000 20. (0.00052) RY*( 5) C 1 s( 0.00%)p 1.00( 22.64%)d 3.42( 77.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0482 0.2797 0.2051 0.3223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8795 0.0000 0.0000 21. (0.00000) RY*( 6) C 1 s( 99.72%)p 0.00( 0.05%)d 0.00( 0.23%) 22. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 23. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 89.60%)d 0.12( 10.40%) 24. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00001) RY*(11) C 1 s( 3.34%)p28.92( 96.65%)d 0.00( 0.01%) 27. (0.00000) RY*(12) C 1 s( 0.06%)p99.99( 99.90%)d 0.79( 0.05%) 28. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.69%)d99.99( 99.31%) 30. (0.00000) RY*(15) C 1 s( 99.81%)p 0.00( 0.12%)d 0.00( 0.06%) 31. (0.00000) RY*(16) C 1 s( 11.32%)p 1.91( 21.60%)d 5.93( 67.08%) 32. (0.00000) RY*(17) C 1 s( 5.16%)p 2.82( 14.57%)d15.56( 80.27%) 33. (0.00079) RY*( 1) F 2 s( 56.28%)p 0.64( 36.08%)d 0.14( 7.64%) 0.0000 0.0008 0.7498 0.0239 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0995 0.0095 0.0450 0.0023 0.5899 -0.0216 -0.0179 0.0000 0.0000 0.2042 -0.0361 -0.1827 34. (0.00024) RY*( 2) F 2 s( 18.14%)p 4.05( 73.54%)d 0.46( 8.32%) 0.0000 -0.0005 0.3906 -0.1699 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0026 -0.7284 0.2192 0.0986 -0.0038 -0.2505 0.2483 -0.1508 0.0000 0.0000 -0.1234 0.1091 0.2368 35. (0.00004) RY*( 3) F 2 s( 0.00%)p 1.00( 73.68%)d 0.36( 26.32%) 36. (0.00002) RY*( 4) F 2 s( 28.09%)p 1.68( 47.16%)d 0.88( 24.75%) 37. (0.00000) RY*( 5) F 2 s( 50.91%)p 0.00( 0.25%)d 0.96( 48.84%) 38. (0.00000) RY*( 6) F 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 39. (0.00000) RY*( 7) F 2 s( 10.22%)p 7.95( 81.25%)d 0.84( 8.53%) 40. (0.00000) RY*( 8) F 2 s( 3.73%)p25.17( 93.95%)d 0.62( 2.32%) 41. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 42. (0.00000) RY*(10) F 2 s( 21.66%)p 3.43( 74.26%)d 0.19( 4.09%) 43. (0.00000) RY*(11) F 2 s( 6.07%)p14.78( 89.68%)d 0.70( 4.25%) 44. (0.00000) RY*(12) F 2 s( 2.39%)p40.27( 96.16%)d 0.61( 1.45%) 45. (0.00000) RY*(13) F 2 s( 0.00%)p 1.00( 26.12%)d 2.83( 73.88%) 46. (0.00000) RY*(14) F 2 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 47. (0.00000) RY*(15) F 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 48. (0.00000) RY*(16) F 2 s( 0.08%)p18.72( 1.45%)d99.99( 98.47%) 49. (0.00000) RY*(17) F 2 s( 2.46%)p 2.59( 6.38%)d37.09( 91.17%) 50. (0.00079) RY*( 1) F 3 s( 56.28%)p 0.64( 36.08%)d 0.14( 7.64%) 0.0000 0.0008 0.7498 0.0239 0.0019 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0995 -0.0095 -0.0450 0.0023 0.5899 -0.0216 -0.0179 0.0000 0.0000 -0.2042 -0.0361 -0.1827 51. (0.00024) RY*( 2) F 3 s( 18.14%)p 4.05( 73.54%)d 0.46( 8.32%) 0.0000 -0.0005 0.3906 -0.1699 0.0004 0.0000 0.0000 0.0000 0.0000 0.0026 0.7284 -0.2192 -0.0986 -0.0038 -0.2505 0.2483 -0.1508 0.0000 0.0000 0.1234 0.1091 0.2368 52. (0.00004) RY*( 3) F 3 s( 0.00%)p 1.00( 73.68%)d 0.36( 26.32%) 53. (0.00002) RY*( 4) F 3 s( 28.09%)p 1.68( 47.16%)d 0.88( 24.75%) 54. (0.00000) RY*( 5) F 3 s( 50.91%)p 0.00( 0.25%)d 0.96( 48.84%) 55. (0.00000) RY*( 6) F 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 56. (0.00000) RY*( 7) F 3 s( 10.22%)p 7.95( 81.25%)d 0.84( 8.53%) 57. (0.00000) RY*( 8) F 3 s( 3.73%)p25.17( 93.95%)d 0.62( 2.32%) 58. (0.00000) RY*( 9) F 3 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 59. (0.00000) RY*(10) F 3 s( 21.66%)p 3.43( 74.26%)d 0.19( 4.09%) 60. (0.00000) RY*(11) F 3 s( 6.07%)p14.78( 89.68%)d 0.70( 4.25%) 61. (0.00000) RY*(12) F 3 s( 2.39%)p40.27( 96.16%)d 0.61( 1.45%) 62. (0.00000) RY*(13) F 3 s( 0.00%)p 1.00( 26.12%)d 2.83( 73.88%) 63. (0.00000) RY*(14) F 3 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 64. (0.00000) RY*(15) F 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 65. (0.00000) RY*(16) F 3 s( 0.08%)p18.72( 1.45%)d99.99( 98.47%) 66. (0.00000) RY*(17) F 3 s( 2.46%)p 2.59( 6.38%)d37.09( 91.17%) 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 ======================================================================================== 4. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 5. LP*( 2) C 1 -- -- 180.0 0.0 -- -- -- -- 6. LP*( 3) C 1 -- -- 90.0 90.0 -- -- -- -- 7. LP*( 4) C 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 1) F 2 -- -- 125.7 90.0 -- -- -- -- 9. LP*( 2) F 2 -- -- 142.7 270.0 -- -- -- -- 10. LP*( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 11. LP*( 4) F 2 -- -- 52.1 270.0 -- -- -- -- 12. LP ( 1) F 3 -- -- 125.7 270.0 -- -- -- -- 13. LP*( 2) F 3 -- -- 142.7 90.0 -- -- -- -- 14. LP*( 3) F 3 -- -- 90.0 0.0 -- -- -- -- 15. LP*( 4) F 3 -- -- 52.1 90.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99996 4. LP ( 1) C 1 0.99858 5. LP*( 2) C 1 0.27496 6. LP*( 3) C 1 0.21977 7. LP*( 4) C 1 0.16345 16. RY*( 1) C 1 0.00592 17. RY*( 2) C 1 0.00307 18. RY*( 3) C 1 0.00177 19. RY*( 4) C 1 0.00114 20. RY*( 5) C 1 0.00052 21. RY*( 6) C 1 0.00000 22. RY*( 7) C 1 0.00000 23. RY*( 8) C 1 0.00000 24. RY*( 9) C 1 0.00000 25. RY*( 10) C 1 0.00000 26. RY*( 11) C 1 0.00001 27. RY*( 12) C 1 0.00000 28. RY*( 13) C 1 0.00000 29. RY*( 14) C 1 0.00000 30. RY*( 15) C 1 0.00000 31. RY*( 16) C 1 0.00000 32. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 1.99854 ( 74.8752%) Valence non-Lewis 0.65819 ( 24.6590%) Rydberg non-Lewis 0.01243 ( 0.4658%) ------------------------------- Total unit 1 2.66917 (100.0000%) Charge unit 1 3.33083 Molecular unit 2 (F) 2. CR ( 1) F 2 0.99996 8. LP ( 1) F 2 0.99717 9. LP*( 2) F 2 0.98074 10. LP*( 3) F 2 0.91766 11. LP*( 4) F 2 0.76877 33. RY*( 1) F 2 0.00079 34. RY*( 2) F 2 0.00024 35. RY*( 3) F 2 0.00004 36. RY*( 4) F 2 0.00002 37. RY*( 5) F 2 0.00000 38. RY*( 6) F 2 0.00000 39. RY*( 7) F 2 0.00000 40. RY*( 8) F 2 0.00000 41. RY*( 9) F 2 0.00000 42. RY*( 10) F 2 0.00000 43. RY*( 11) F 2 0.00000 44. RY*( 12) F 2 0.00000 45. RY*( 13) F 2 0.00000 46. RY*( 14) F 2 0.00000 47. RY*( 15) F 2 0.00000 48. RY*( 16) F 2 0.00000 49. RY*( 17) F 2 0.00000 ------------------------------- Total Lewis 1.99714 ( 42.8073%) Valence non-Lewis 2.66717 ( 57.1689%) Rydberg non-Lewis 0.00111 ( 0.0238%) ------------------------------- Total unit 2 4.66541 (100.0000%) Charge unit 2 4.33459 Molecular unit 3 (F) 3. CR ( 1) F 3 0.99996 12. LP ( 1) F 3 0.99717 13. LP*( 2) F 3 0.98074 14. LP*( 3) F 3 0.91766 15. LP*( 4) F 3 0.76877 50. RY*( 1) F 3 0.00079 51. RY*( 2) F 3 0.00024 52. RY*( 3) F 3 0.00004 53. RY*( 4) F 3 0.00002 54. RY*( 5) F 3 0.00000 55. RY*( 6) F 3 0.00000 56. RY*( 7) F 3 0.00000 57. RY*( 8) F 3 0.00000 58. RY*( 9) F 3 0.00000 59. RY*( 10) F 3 0.00000 60. RY*( 11) F 3 0.00000 61. RY*( 12) F 3 0.00000 62. RY*( 13) F 3 0.00000 63. RY*( 14) F 3 0.00000 64. RY*( 15) F 3 0.00000 65. RY*( 16) F 3 0.00000 66. RY*( 17) F 3 0.00000 ------------------------------- Total Lewis 1.99714 ( 42.8073%) Valence non-Lewis 2.66717 ( 57.1689%) Rydberg non-Lewis 0.00111 ( 0.0238%) ------------------------------- Total unit 3 4.66541 (100.0000%) Charge unit 3 4.33459 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000010665 2 9 0.000000000 0.000135296 -0.000005332 3 9 0.000000000 -0.000135296 -0.000005332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135296 RMS 0.000063927 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) 0.000000( 4) 0.000011( 7) 2 F 0.000000( 2) 0.000135( 5) -0.000005( 8) 3 F 0.000000( 3) -0.000135( 6) -0.000005( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000135296 RMS 0.000063927 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-311++G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 108 primitive gaussians, 69 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 64.4248035626 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file: 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(ROB+HF-LYP) = -237.774336340 A.U. after 7 cycles Convg = 0.1956D-08 -V/T = 2.0025 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.76970 -24.76969 -10.39164 -1.35610 -1.28006 Alpha occ. eigenvalues -- -0.72463 -0.62037 -0.57240 -0.56548 -0.49676 Alpha occ. eigenvalues -- -0.46981 -0.32428 Alpha virt. eigenvalues -- -0.10729 0.02155 0.04005 0.05609 0.05851 Alpha virt. eigenvalues -- 0.18505 0.19310 0.20389 0.22915 0.23410 Alpha virt. eigenvalues -- 0.24265 0.24516 0.30076 0.31241 0.38358 Alpha virt. eigenvalues -- 0.50492 0.51170 0.61619 0.77041 1.10438 Alpha virt. eigenvalues -- 1.17782 1.19661 1.19857 1.23821 1.37710 Alpha virt. eigenvalues -- 1.38480 1.39425 1.44406 1.62664 1.74062 Alpha virt. eigenvalues -- 1.81086 1.92072 2.55417 2.73542 2.92609 Alpha virt. eigenvalues -- 3.68846 3.69730 3.70657 3.71387 3.75656 Alpha virt. eigenvalues -- 3.91648 3.98038 4.16628 4.39701 4.83732 Alpha virt. eigenvalues -- 6.18683 6.18943 6.19420 6.27032 6.34383 Alpha virt. eigenvalues -- 6.67458 23.43681 66.65057 66.66705 Electronic spatial extent (au): = 115.1211 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 0.0000 Z= -0.5139 Tot= 0.5139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5494 YY= -16.4087 ZZ= -17.5544 XY= 0.0000 XZ= -0.0039 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6214 YY= -0.2379 ZZ= -1.3836 XY= 0.0000 XZ= -0.0039 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0173 YYY= 0.0000 ZZZ= -8.7861 XYY= -0.0060 XXY= 0.0000 XXZ= -1.7106 XZZ= -0.0111 YZZ= 0.0000 YYZ= -1.5020 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.7868 YYYY= -74.7509 ZZZZ= -36.3413 XXXY= 0.0000 XXXZ= -0.0143 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0199 ZZZY= 0.0000 XXYY= -14.2722 XXZZ= -7.3972 YYZZ= -17.1715 XXYZ= 0.0000 YYXZ= -0.0040 ZZXY= 0.0000 N-N= 6.442480356262D+01 E-N=-6.936727364578D+02 KE= 2.371763319349D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 F(19) 0.00000 0.00000 0.00000 0.00000 3 F(19) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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 Analyzing the SCF density Job title: Title Card Required Storage needed: 13452 in NPA, 17653 in NBO ( 6291416 available) Computed number of electrons 12.00000000 does not match expected value of 24. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99996 2 C 1 S Val( 2S) 0.78859 3 C 1 S Ryd( 3S) 0.01801 4 C 1 S Ryd( 4S) 0.00005 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.16221 7 C 1 px Ryd( 3p) 0.00008 8 C 1 px Ryd( 4p) 0.00004 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.21613 11 C 1 py Ryd( 3p) 0.00465 12 C 1 py Ryd( 4p) 0.00025 13 C 1 py Ryd( 5p) 0.00007 14 C 1 pz Val( 2p) 0.46707 15 C 1 pz Ryd( 3p) 0.00419 16 C 1 pz Ryd( 4p) 0.00051 17 C 1 pz Ryd( 5p) 0.00001 18 C 1 dxy Ryd( 3d) 0.00114 19 C 1 dxz Ryd( 3d) 0.00113 20 C 1 dyz Ryd( 3d) 0.00226 21 C 1 dx2y2 Ryd( 3d) 0.00109 22 C 1 dz2 Ryd( 3d) 0.00174 23 F 2 S Cor( 1S) 0.99996 24 F 2 S Val( 2S) 0.93472 25 F 2 S Ryd( 3S) 0.00052 26 F 2 S Ryd( 4S) 0.00002 27 F 2 S Ryd( 5S) 0.00000 28 F 2 px Val( 2p) 0.91723 29 F 2 px Ryd( 3p) 0.00004 30 F 2 px Ryd( 4p) 0.00001 31 F 2 px Ryd( 5p) 0.00000 32 F 2 py Val( 2p) 0.88671 33 F 2 py Ryd( 3p) 0.00017 34 F 2 py Ryd( 4p) 0.00005 35 F 2 py Ryd( 5p) 0.00003 36 F 2 pz Val( 2p) 0.92362 37 F 2 pz Ryd( 3p) 0.00031 38 F 2 pz Ryd( 4p) 0.00005 39 F 2 pz Ryd( 5p) 0.00002 40 F 2 dxy Ryd( 3d) 0.00028 41 F 2 dxz Ryd( 3d) 0.00014 42 F 2 dyz Ryd( 3d) 0.00083 43 F 2 dx2y2 Ryd( 3d) 0.00044 44 F 2 dz2 Ryd( 3d) 0.00026 45 F 3 S Cor( 1S) 0.99996 46 F 3 S Val( 2S) 0.93472 47 F 3 S Ryd( 3S) 0.00052 48 F 3 S Ryd( 4S) 0.00002 49 F 3 S Ryd( 5S) 0.00000 50 F 3 px Val( 2p) 0.91723 51 F 3 px Ryd( 3p) 0.00004 52 F 3 px Ryd( 4p) 0.00001 53 F 3 px Ryd( 5p) 0.00000 54 F 3 py Val( 2p) 0.88671 55 F 3 py Ryd( 3p) 0.00017 56 F 3 py Ryd( 4p) 0.00005 57 F 3 py Ryd( 5p) 0.00003 58 F 3 pz Val( 2p) 0.92362 59 F 3 pz Ryd( 3p) 0.00031 60 F 3 pz Ryd( 4p) 0.00005 61 F 3 pz Ryd( 5p) 0.00002 62 F 3 dxy Ryd( 3d) 0.00028 63 F 3 dxz Ryd( 3d) 0.00014 64 F 3 dyz Ryd( 3d) 0.00083 65 F 3 dx2y2 Ryd( 3d) 0.00044 66 F 3 dz2 Ryd( 3d) 0.00026 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on F 2 1 low occupancy (<1.9990e) core orbital found on F 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 3.33083 0.99996 1.63399 0.03522 2.66917 F 2 4.33458 0.99996 3.66229 0.00317 4.66542 F 3 4.33458 0.99996 3.66229 0.00317 4.66542 ======================================================================= * Total * 12.00000 2.99988 8.95856 0.04155 12.00000 Natural Population -------------------------------------------------------- Core 2.99988 ( 49.9981% of 6) Valence 8.95856 (149.3094% of 6) Natural Minimal Basis 11.95845 ( 99.6537% of 12) Natural Rydberg Basis 0.04155 ( 0.3463% of 12) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.79)2p( 0.85)3S( 0.02)3p( 0.01)3d( 0.01) F 2 [core]2S( 0.93)2p( 2.73) F 3 [core]2S( 0.93)2p( 2.73) 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 5.99282 6.00718 3 0 0 3 6 9 0.26 2(2) 1.90 5.99282 6.00718 3 0 0 3 6 9 0.26 3(1) 1.80 5.99282 6.00718 3 0 0 3 6 9 0.26 4(2) 1.80 5.99282 6.00718 3 0 0 3 6 9 0.26 5(1) 1.70 5.99282 6.00718 3 0 0 3 6 9 0.26 6(2) 1.70 5.99282 6.00718 3 0 0 3 6 9 0.26 7(1) 1.60 5.99282 6.00718 3 0 0 3 6 9 0.26 8(2) 1.60 5.99282 6.00718 3 0 0 3 6 9 0.26 9(1) 1.50 5.99282 6.00718 3 0 0 3 6 9 0.26 10(2) 1.50 5.99282 6.00718 3 0 0 3 6 9 0.26 11(1) 1.90 5.99282 6.00718 3 0 0 3 6 9 0.26 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on F 2 1 low occupancy (<1.9990e) core orbital found on F 3 -------------------------------------------------------- Core 2.99988 ( 49.998% of 6) Valence Lewis 2.99293 ( 49.882% of 6) ================== ============================ Total Lewis 5.99282 ( 49.940% of 12) ----------------------------------------------------- Valence non-Lewis 5.99252 ( 49.938% of 12) Rydberg non-Lewis 0.01466 ( 0.122% of 12) ================== ============================ Total non-Lewis 6.00718 ( 50.060% of 12) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99996) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (0.99996) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99996) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99858) LP ( 1) C 1 s( 71.54%)p 0.40( 28.40%)d 0.00( 0.06%) 0.0000 0.8450 -0.0356 -0.0011 0.0001 0.0007 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5304 -0.0497 0.0152 -0.0005 0.0000 -0.0001 0.0000 0.0128 -0.0218 5. (0.27496) LP*( 2) C 1 s( 31.93%)p 2.12( 67.83%)d 0.01( 0.24%) 0.0000 0.5239 0.2116 0.0062 -0.0003 -0.0010 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8224 -0.0404 0.0166 -0.0004 0.0000 0.0001 0.0000 -0.0280 0.0400 6. (0.21977) LP*( 3) C 1 s( 0.00%)p 1.00( 99.29%)d 0.01( 0.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9916 0.0982 -0.0073 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0841 0.0000 0.0000 7. (0.16345) LP*( 4) C 1 s( 0.00%)p 1.00( 99.31%)d 0.01( 0.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9962 -0.0225 -0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0831 0.0000 -0.0001 0.0002 8. (0.99717) LP ( 1) F 2 s( 72.69%)p 0.38( 27.30%)d 0.00( 0.01%) 0.0000 0.8526 -0.0029 0.0000 0.0001 -0.0004 0.0000 0.0000 0.0000 0.4240 -0.0022 -0.0031 0.0034 -0.3053 0.0018 0.0024 -0.0023 0.0000 0.0000 0.0070 0.0056 -0.0002 9. (0.98074) LP*( 2) F 2 s( 0.03%)p99.99( 99.94%)d 1.27( 0.03%) 0.0000 0.0163 -0.0004 -0.0013 -0.0001 -0.0010 0.0000 0.0000 0.0000 -0.6055 -0.0009 -0.0034 0.0005 -0.7955 -0.0033 -0.0015 -0.0008 0.0000 0.0000 0.0049 -0.0093 -0.0151 10. (0.91766) LP*( 3) F 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0030 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0012 0.0000 0.0000 0.0000 -0.0172 0.0123 0.0000 0.0000 0.0000 11. (0.76877) LP*( 4) F 2 s( 27.27%)p 2.66( 72.60%)d 0.00( 0.13%) 0.0000 0.5222 0.0061 0.0001 -0.0002 0.0007 0.0000 0.0000 0.0000 -0.6727 0.0062 0.0045 0.0033 0.5228 -0.0030 -0.0051 -0.0021 0.0000 0.0000 -0.0304 -0.0202 0.0000 12. (0.99717) LP ( 1) F 3 s( 72.69%)p 0.38( 27.30%)d 0.00( 0.01%) 0.0000 0.8526 -0.0029 0.0000 0.0001 -0.0004 0.0000 0.0000 0.0000 -0.4240 0.0022 0.0031 -0.0034 -0.3053 0.0018 0.0024 -0.0023 0.0000 0.0000 -0.0070 0.0056 -0.0002 13. (0.98074) LP*( 2) F 3 s( 0.03%)p99.99( 99.94%)d 1.27( 0.03%) 0.0000 0.0163 -0.0004 -0.0013 -0.0001 -0.0010 0.0000 0.0000 0.0000 0.6055 0.0009 0.0034 -0.0005 -0.7955 -0.0033 -0.0015 -0.0008 0.0000 0.0000 -0.0049 -0.0093 -0.0151 14. (0.91766) LP*( 3) F 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0030 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0012 0.0000 0.0000 0.0000 0.0172 0.0123 0.0000 0.0000 0.0000 15. (0.76877) LP*( 4) F 3 s( 27.27%)p 2.66( 72.60%)d 0.00( 0.13%) 0.0000 0.5222 0.0061 0.0001 -0.0002 0.0007 0.0000 0.0000 0.0000 0.6727 -0.0062 -0.0045 -0.0033 0.5228 -0.0030 -0.0051 -0.0021 0.0000 0.0000 0.0304 -0.0202 0.0000 16. (0.00592) RY*( 1) C 1 s( 75.90%)p 0.12( 9.37%)d 0.19( 14.73%) 0.0000 -0.0815 0.8638 -0.0787 0.0031 0.0002 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.1708 -0.1816 -0.1762 -0.0229 0.0000 -0.0003 0.0000 -0.2674 -0.2754 17. (0.00307) RY*( 2) C 1 s( 0.00%)p 1.00( 89.93%)d 0.11( 10.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1142 0.9016 0.2625 -0.0665 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 -0.3173 0.0000 0.0000 18. (0.00177) RY*( 3) C 1 s( 1.22%)p50.30( 61.51%)d30.48( 37.27%) 0.0000 -0.0550 0.0815 0.0260 0.0434 0.0000 -0.0010 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0317 -0.7784 -0.0744 -0.0507 0.0000 0.0005 0.0000 0.3996 0.4616 19. (0.00114) RY*( 4) C 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 1.0000 0.0000 -0.0012 0.0000 0.0000 20. (0.00052) RY*( 5) C 1 s( 0.00%)p 1.00( 22.64%)d 3.42( 77.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0482 0.2797 0.2051 0.3223 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.8795 0.0000 0.0000 21. (0.00000) RY*( 6) C 1 s( 99.72%)p 0.00( 0.05%)d 0.00( 0.23%) 22. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 23. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 89.60%)d 0.12( 10.40%) 24. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00001) RY*(11) C 1 s( 3.34%)p28.92( 96.65%)d 0.00( 0.01%) 27. (0.00000) RY*(12) C 1 s( 0.06%)p99.99( 99.90%)d 0.79( 0.05%) 28. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.69%)d99.99( 99.31%) 30. (0.00000) RY*(15) C 1 s( 99.81%)p 0.00( 0.12%)d 0.00( 0.06%) 31. (0.00000) RY*(16) C 1 s( 11.32%)p 1.91( 21.60%)d 5.93( 67.08%) 32. (0.00000) RY*(17) C 1 s( 5.16%)p 2.82( 14.57%)d15.56( 80.27%) 33. (0.00079) RY*( 1) F 2 s( 56.28%)p 0.64( 36.08%)d 0.14( 7.64%) 0.0000 0.0008 0.7498 0.0239 0.0019 0.0000 0.0007 0.0000 0.0000 -0.0001 0.0995 0.0095 0.0450 0.0023 0.5899 -0.0216 -0.0179 0.0003 -0.0004 0.2042 -0.0361 -0.1827 34. (0.00024) RY*( 2) F 2 s( 18.14%)p 4.05( 73.54%)d 0.46( 8.32%) 0.0000 -0.0005 0.3906 -0.1699 0.0004 0.0000 -0.0003 0.0003 -0.0002 -0.0026 -0.7284 0.2192 0.0986 -0.0038 -0.2505 0.2483 -0.1508 -0.0002 0.0004 -0.1234 0.1091 0.2368 35. (0.00004) RY*( 3) F 2 s( 0.00%)p 1.00( 73.68%)d 0.36( 26.32%) 36. (0.00002) RY*( 4) F 2 s( 28.09%)p 1.68( 47.16%)d 0.88( 24.75%) 37. (0.00000) RY*( 5) F 2 s( 50.91%)p 0.00( 0.25%)d 0.96( 48.84%) 38. (0.00000) RY*( 6) F 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 39. (0.00000) RY*( 7) F 2 s( 10.22%)p 7.95( 81.25%)d 0.84( 8.53%) 40. (0.00000) RY*( 8) F 2 s( 3.73%)p25.17( 93.95%)d 0.62( 2.32%) 41. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 42. (0.00000) RY*(10) F 2 s( 21.66%)p 3.43( 74.26%)d 0.19( 4.09%) 43. (0.00000) RY*(11) F 2 s( 6.07%)p14.78( 89.68%)d 0.70( 4.25%) 44. (0.00000) RY*(12) F 2 s( 2.39%)p40.27( 96.16%)d 0.61( 1.45%) 45. (0.00000) RY*(13) F 2 s( 0.00%)p 1.00( 26.12%)d 2.83( 73.88%) 46. (0.00000) RY*(14) F 2 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 47. (0.00000) RY*(15) F 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 48. (0.00000) RY*(16) F 2 s( 0.08%)p18.72( 1.45%)d99.99( 98.47%) 49. (0.00000) RY*(17) F 2 s( 2.46%)p 2.59( 6.38%)d37.09( 91.17%) 50. (0.00079) RY*( 1) F 3 s( 56.28%)p 0.64( 36.08%)d 0.14( 7.64%) 0.0000 0.0008 0.7498 0.0239 0.0019 0.0000 0.0007 0.0000 0.0000 0.0001 -0.0995 -0.0095 -0.0450 0.0023 0.5899 -0.0216 -0.0179 -0.0003 -0.0004 -0.2042 -0.0361 -0.1827 51. (0.00024) RY*( 2) F 3 s( 18.14%)p 4.05( 73.54%)d 0.46( 8.32%) 0.0000 -0.0005 0.3906 -0.1699 0.0004 0.0000 -0.0003 0.0003 -0.0002 0.0026 0.7284 -0.2192 -0.0986 -0.0038 -0.2505 0.2483 -0.1508 0.0002 0.0004 0.1234 0.1091 0.2368 52. (0.00004) RY*( 3) F 3 s( 0.00%)p 1.00( 73.68%)d 0.36( 26.32%) 53. (0.00002) RY*( 4) F 3 s( 28.09%)p 1.68( 47.16%)d 0.88( 24.75%) 54. (0.00000) RY*( 5) F 3 s( 50.91%)p 0.00( 0.25%)d 0.96( 48.84%) 55. (0.00000) RY*( 6) F 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 56. (0.00000) RY*( 7) F 3 s( 10.22%)p 7.95( 81.25%)d 0.84( 8.53%) 57. (0.00000) RY*( 8) F 3 s( 3.73%)p25.17( 93.95%)d 0.62( 2.32%) 58. (0.00000) RY*( 9) F 3 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 59. (0.00000) RY*(10) F 3 s( 21.66%)p 3.43( 74.26%)d 0.19( 4.09%) 60. (0.00000) RY*(11) F 3 s( 6.07%)p14.78( 89.68%)d 0.70( 4.25%) 61. (0.00000) RY*(12) F 3 s( 2.39%)p40.27( 96.16%)d 0.61( 1.45%) 62. (0.00000) RY*(13) F 3 s( 0.00%)p 1.00( 26.12%)d 2.83( 73.88%) 63. (0.00000) RY*(14) F 3 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 64. (0.00000) RY*(15) F 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 65. (0.00000) RY*(16) F 3 s( 0.08%)p18.72( 1.45%)d99.99( 98.47%) 66. (0.00000) RY*(17) F 3 s( 2.46%)p 2.59( 6.38%)d37.09( 91.17%) 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 ======================================================================================== 4. LP ( 1) C 1 -- -- 0.1 0.0 -- -- -- -- 5. LP*( 2) C 1 -- -- 179.9 180.0 -- -- -- -- 6. LP*( 3) C 1 -- -- 90.0 90.0 -- -- -- -- 7. LP*( 4) C 1 -- -- 90.1 0.0 -- -- -- -- 8. LP ( 1) F 2 -- -- 125.7 90.1 -- -- -- -- 9. LP*( 2) F 2 -- -- 142.7 269.9 -- -- -- -- 10. LP*( 3) F 2 -- -- 90.1 0.0 -- -- -- -- 11. LP*( 4) F 2 -- -- 52.1 270.1 -- -- -- -- 12. LP ( 1) F 3 -- -- 125.7 269.9 -- -- -- -- 13. LP*( 2) F 3 -- -- 142.7 90.1 -- -- -- -- 14. LP*( 3) F 3 -- -- 90.1 0.0 -- -- -- -- 15. LP*( 4) F 3 -- -- 52.1 89.9 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99996 4. LP ( 1) C 1 0.99858 5. LP*( 2) C 1 0.27496 6. LP*( 3) C 1 0.21977 7. LP*( 4) C 1 0.16345 16. RY*( 1) C 1 0.00592 17. RY*( 2) C 1 0.00307 18. RY*( 3) C 1 0.00177 19. RY*( 4) C 1 0.00114 20. RY*( 5) C 1 0.00052 21. RY*( 6) C 1 0.00000 22. RY*( 7) C 1 0.00000 23. RY*( 8) C 1 0.00000 24. RY*( 9) C 1 0.00000 25. RY*( 10) C 1 0.00000 26. RY*( 11) C 1 0.00001 27. RY*( 12) C 1 0.00000 28. RY*( 13) C 1 0.00000 29. RY*( 14) C 1 0.00000 30. RY*( 15) C 1 0.00000 31. RY*( 16) C 1 0.00000 32. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 1.99854 ( 74.8752%) Valence non-Lewis 0.65819 ( 24.6589%) Rydberg non-Lewis 0.01243 ( 0.4658%) ------------------------------- Total unit 1 2.66916 (100.0000%) Charge unit 1 3.33084 Molecular unit 2 (F) 2. CR ( 1) F 2 0.99996 8. LP ( 1) F 2 0.99717 9. LP*( 2) F 2 0.98074 10. LP*( 3) F 2 0.91766 11. LP*( 4) F 2 0.76877 33. RY*( 1) F 2 0.00079 34. RY*( 2) F 2 0.00024 35. RY*( 3) F 2 0.00004 36. RY*( 4) F 2 0.00002 37. RY*( 5) F 2 0.00000 38. RY*( 6) F 2 0.00000 39. RY*( 7) F 2 0.00000 40. RY*( 8) F 2 0.00000 41. RY*( 9) F 2 0.00000 42. RY*( 10) F 2 0.00000 43. RY*( 11) F 2 0.00000 44. RY*( 12) F 2 0.00000 45. RY*( 13) F 2 0.00000 46. RY*( 14) F 2 0.00000 47. RY*( 15) F 2 0.00000 48. RY*( 16) F 2 0.00000 49. RY*( 17) F 2 0.00000 ------------------------------- Total Lewis 1.99714 ( 42.8073%) Valence non-Lewis 2.66717 ( 57.1689%) Rydberg non-Lewis 0.00111 ( 0.0238%) ------------------------------- Total unit 2 4.66541 (100.0000%) Charge unit 2 4.33459 Molecular unit 3 (F) 3. CR ( 1) F 3 0.99996 12. LP ( 1) F 3 0.99717 13. LP*( 2) F 3 0.98074 14. LP*( 3) F 3 0.91766 15. LP*( 4) F 3 0.76877 50. RY*( 1) F 3 0.00079 51. RY*( 2) F 3 0.00024 52. RY*( 3) F 3 0.00004 53. RY*( 4) F 3 0.00002 54. RY*( 5) F 3 0.00000 55. RY*( 6) F 3 0.00000 56. RY*( 7) F 3 0.00000 57. RY*( 8) F 3 0.00000 58. RY*( 9) F 3 0.00000 59. RY*( 10) F 3 0.00000 60. RY*( 11) F 3 0.00000 61. RY*( 12) F 3 0.00000 62. RY*( 13) F 3 0.00000 63. RY*( 14) F 3 0.00000 64. RY*( 15) F 3 0.00000 65. RY*( 16) F 3 0.00000 66. RY*( 17) F 3 0.00000 ------------------------------- Total Lewis 1.99714 ( 42.8073%) Valence non-Lewis 2.66717 ( 57.1689%) Rydberg non-Lewis 0.00111 ( 0.0238%) ------------------------------- Total unit 3 4.66541 (100.0000%) Charge unit 3 4.33459 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000557 0.000000000 0.000010116 2 9 -0.000000278 0.000135146 -0.000005058 3 9 -0.000000278 -0.000135146 -0.000005058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135146 RMS 0.000063842 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 1 IXYZ=1 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 6-311++G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 108 primitive gaussians, 69 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 64.4248275441 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file: 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(ROB+HF-LYP) = -237.774335703 A.U. after 6 cycles Convg = 0.3887D-08 -V/T = 2.0025 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.77003 -24.76935 -10.39164 -1.35610 -1.28006 Alpha occ. eigenvalues -- -0.72464 -0.62037 -0.57240 -0.56548 -0.49676 Alpha occ. eigenvalues -- -0.46981 -0.32428 Alpha virt. eigenvalues -- -0.10729 0.02155 0.04005 0.05609 0.05851 Alpha virt. eigenvalues -- 0.18503 0.19312 0.20389 0.22915 0.23410 Alpha virt. eigenvalues -- 0.24265 0.24516 0.30076 0.31241 0.38358 Alpha virt. eigenvalues -- 0.50492 0.51170 0.61619 0.77041 1.10438 Alpha virt. eigenvalues -- 1.17782 1.19661 1.19857 1.23822 1.37710 Alpha virt. eigenvalues -- 1.38480 1.39424 1.44407 1.62663 1.74062 Alpha virt. eigenvalues -- 1.81086 1.92073 2.55417 2.73542 2.92609 Alpha virt. eigenvalues -- 3.68845 3.69731 3.70655 3.71389 3.75656 Alpha virt. eigenvalues -- 3.91648 3.98038 4.16628 4.39701 4.83732 Alpha virt. eigenvalues -- 6.18681 6.18943 6.19421 6.27032 6.34383 Alpha virt. eigenvalues -- 6.67458 23.43681 66.65056 66.66705 Electronic spatial extent (au): = 115.1211 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0088 Z= -0.5139 Tot= 0.5140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5494 YY= -16.4087 ZZ= -17.5544 XY= 0.0000 XZ= 0.0000 YZ= -0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6214 YY= -0.2379 ZZ= -1.3836 XY= 0.0000 XZ= 0.0000 YZ= -0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0024 ZZZ= -8.7861 XYY= 0.0000 XXY= -0.0007 XXZ= -1.7106 XZZ= 0.0000 YZZ= -0.0041 YYZ= -1.5020 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.7868 YYYY= -74.7509 ZZZZ= -36.3413 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0123 ZZZX= 0.0000 ZZZY= -0.0177 XXYY= -14.2722 XXZZ= -7.3971 YYZZ= -17.1715 XXYZ= -0.0045 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.442482754414D+01 E-N=-6.936727861197D+02 KE= 2.371763389864D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 F(19) 0.00000 0.00000 0.00000 0.00000 3 F(19) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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 Analyzing the SCF density Job title: Title Card Required Storage needed: 13452 in NPA, 17653 in NBO ( 6291416 available) Computed number of electrons 12.00000000 does not match expected value of 24. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99996 2 C 1 S Val( 2S) 0.78859 3 C 1 S Ryd( 3S) 0.01801 4 C 1 S Ryd( 4S) 0.00005 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.16221 7 C 1 px Ryd( 3p) 0.00008 8 C 1 px Ryd( 4p) 0.00004 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.21613 11 C 1 py Ryd( 3p) 0.00465 12 C 1 py Ryd( 4p) 0.00025 13 C 1 py Ryd( 5p) 0.00007 14 C 1 pz Val( 2p) 0.46707 15 C 1 pz Ryd( 3p) 0.00419 16 C 1 pz Ryd( 4p) 0.00051 17 C 1 pz Ryd( 5p) 0.00001 18 C 1 dxy Ryd( 3d) 0.00114 19 C 1 dxz Ryd( 3d) 0.00113 20 C 1 dyz Ryd( 3d) 0.00226 21 C 1 dx2y2 Ryd( 3d) 0.00109 22 C 1 dz2 Ryd( 3d) 0.00174 23 F 2 S Cor( 1S) 0.99996 24 F 2 S Val( 2S) 0.93458 25 F 2 S Ryd( 3S) 0.00052 26 F 2 S Ryd( 4S) 0.00002 27 F 2 S Ryd( 5S) 0.00000 28 F 2 px Val( 2p) 0.91710 29 F 2 px Ryd( 3p) 0.00004 30 F 2 px Ryd( 4p) 0.00001 31 F 2 px Ryd( 5p) 0.00000 32 F 2 py Val( 2p) 0.88680 33 F 2 py Ryd( 3p) 0.00018 34 F 2 py Ryd( 4p) 0.00005 35 F 2 py Ryd( 5p) 0.00003 36 F 2 pz Val( 2p) 0.92356 37 F 2 pz Ryd( 3p) 0.00031 38 F 2 pz Ryd( 4p) 0.00005 39 F 2 pz Ryd( 5p) 0.00002 40 F 2 dxy Ryd( 3d) 0.00028 41 F 2 dxz Ryd( 3d) 0.00014 42 F 2 dyz Ryd( 3d) 0.00083 43 F 2 dx2y2 Ryd( 3d) 0.00044 44 F 2 dz2 Ryd( 3d) 0.00026 45 F 3 S Cor( 1S) 0.99996 46 F 3 S Val( 2S) 0.93487 47 F 3 S Ryd( 3S) 0.00052 48 F 3 S Ryd( 4S) 0.00002 49 F 3 S Ryd( 5S) 0.00000 50 F 3 px Val( 2p) 0.91737 51 F 3 px Ryd( 3p) 0.00004 52 F 3 px Ryd( 4p) 0.00001 53 F 3 px Ryd( 5p) 0.00000 54 F 3 py Val( 2p) 0.88663 55 F 3 py Ryd( 3p) 0.00017 56 F 3 py Ryd( 4p) 0.00005 57 F 3 py Ryd( 5p) 0.00003 58 F 3 pz Val( 2p) 0.92368 59 F 3 pz Ryd( 3p) 0.00031 60 F 3 pz Ryd( 4p) 0.00005 61 F 3 pz Ryd( 5p) 0.00002 62 F 3 dxy Ryd( 3d) 0.00028 63 F 3 dxz Ryd( 3d) 0.00014 64 F 3 dyz Ryd( 3d) 0.00082 65 F 3 dx2y2 Ryd( 3d) 0.00044 66 F 3 dz2 Ryd( 3d) 0.00026 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on F 2 1 low occupancy (<1.9990e) core orbital found on F 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 3.33083 0.99996 1.63399 0.03522 2.66917 F 2 4.33483 0.99996 3.66204 0.00317 4.66517 F 3 4.33434 0.99996 3.66254 0.00316 4.66566 ======================================================================= * Total * 12.00000 2.99988 8.95856 0.04155 12.00000 Natural Population -------------------------------------------------------- Core 2.99988 ( 49.9981% of 6) Valence 8.95856 (149.3094% of 6) Natural Minimal Basis 11.95845 ( 99.6537% of 12) Natural Rydberg Basis 0.04155 ( 0.3463% of 12) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.79)2p( 0.85)3S( 0.02)3p( 0.01)3d( 0.01) F 2 [core]2S( 0.93)2p( 2.73) F 3 [core]2S( 0.93)2p( 2.73) 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 5.99282 6.00718 3 0 0 3 6 9 0.26 2(2) 1.90 5.99282 6.00718 3 0 0 3 6 9 0.26 3(1) 1.80 5.99282 6.00718 3 0 0 3 6 9 0.26 4(2) 1.80 5.99282 6.00718 3 0 0 3 6 9 0.26 5(1) 1.70 5.99282 6.00718 3 0 0 3 6 9 0.26 6(2) 1.70 5.99282 6.00718 3 0 0 3 6 9 0.26 7(1) 1.60 5.99282 6.00718 3 0 0 3 6 9 0.26 8(2) 1.60 5.99282 6.00718 3 0 0 3 6 9 0.26 9(1) 1.50 5.99282 6.00718 3 0 0 3 6 9 0.26 10(2) 1.50 5.99282 6.00718 3 0 0 3 6 9 0.26 11(1) 1.90 5.99282 6.00718 3 0 0 3 6 9 0.26 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on F 2 1 low occupancy (<1.9990e) core orbital found on F 3 -------------------------------------------------------- Core 2.99988 ( 49.998% of 6) Valence Lewis 2.99293 ( 49.882% of 6) ================== ============================ Total Lewis 5.99282 ( 49.940% of 12) ----------------------------------------------------- Valence non-Lewis 5.99252 ( 49.938% of 12) Rydberg non-Lewis 0.01466 ( 0.122% of 12) ================== ============================ Total non-Lewis 6.00718 ( 50.060% of 12) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99996) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (0.99996) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99996) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99858) LP ( 1) C 1 s( 71.54%)p 0.40( 28.40%)d 0.00( 0.06%) 0.0000 0.8450 -0.0356 -0.0011 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0001 0.0000 0.0000 0.5304 -0.0497 0.0152 -0.0005 0.0000 0.0000 0.0000 0.0128 -0.0218 5. (0.27496) LP*( 2) C 1 s( 31.93%)p 2.12( 67.83%)d 0.01( 0.24%) 0.0000 0.5239 0.2116 0.0062 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0001 0.0001 0.0000 -0.8224 -0.0404 0.0166 -0.0004 0.0000 0.0000 0.0001 -0.0280 0.0400 6. (0.21977) LP*( 3) C 1 s( 0.00%)p 1.00( 99.29%)d 0.01( 0.71%) 0.0000 0.0008 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.9916 0.0982 -0.0073 0.0007 -0.0009 -0.0002 -0.0001 0.0000 0.0000 0.0000 -0.0841 -0.0001 0.0000 7. (0.16345) LP*( 4) C 1 s( 0.00%)p 1.00( 99.31%)d 0.01( 0.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9962 -0.0225 -0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0831 0.0000 0.0000 0.0000 8. (0.99717) LP ( 1) F 2 s( 72.63%)p 0.38( 27.36%)d 0.00( 0.01%) 0.0000 0.8522 -0.0029 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.4241 -0.0022 -0.0031 0.0034 -0.3061 0.0018 0.0024 -0.0023 0.0000 0.0000 0.0070 0.0056 -0.0003 9. (0.98066) LP*( 2) F 2 s( 0.03%)p99.99( 99.94%)d 1.32( 0.03%) 0.0000 0.0160 -0.0004 -0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.6059 -0.0009 -0.0034 0.0005 -0.7951 -0.0033 -0.0015 -0.0008 0.0000 0.0000 0.0048 -0.0094 -0.0151 10. (0.91753) LP*( 3) F 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0030 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 0.0123 0.0000 0.0000 0.0000 11. (0.76874) LP*( 4) F 2 s( 27.33%)p 2.65( 72.54%)d 0.00( 0.13%) 0.0000 0.5227 0.0061 0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.6723 0.0062 0.0045 0.0033 0.5228 -0.0030 -0.0051 -0.0021 0.0000 0.0000 -0.0305 -0.0202 0.0001 12. (0.99718) LP ( 1) F 3 s( 72.75%)p 0.37( 27.25%)d 0.00( 0.01%) 0.0000 0.8529 -0.0029 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4239 0.0022 0.0031 -0.0034 -0.3045 0.0018 0.0024 -0.0023 0.0000 0.0000 -0.0070 0.0056 -0.0002 13. (0.98081) LP*( 2) F 3 s( 0.03%)p99.99( 99.94%)d 1.21( 0.03%) 0.0000 0.0166 -0.0004 -0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 0.6050 0.0009 0.0034 -0.0005 -0.7958 -0.0033 -0.0015 -0.0008 0.0000 0.0000 -0.0049 -0.0093 -0.0150 14. (0.91779) LP*( 3) F 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0030 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0172 0.0122 0.0000 0.0000 0.0000 15. (0.76880) LP*( 4) F 3 s( 27.21%)p 2.67( 72.65%)d 0.00( 0.13%) 0.0000 0.5216 0.0061 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.6732 -0.0062 -0.0044 -0.0033 0.5227 -0.0030 -0.0050 -0.0021 0.0000 0.0000 0.0304 -0.0202 0.0000 16. (0.00592) RY*( 1) C 1 s( 75.90%)p 0.12( 9.37%)d 0.19( 14.73%) 0.0000 -0.0815 0.8638 -0.0787 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0026 0.0008 0.0000 0.1708 -0.1816 -0.1762 -0.0229 0.0000 0.0000 -0.0004 -0.2674 -0.2754 17. (0.00307) RY*( 2) C 1 s( 0.00%)p 1.00( 89.93%)d 0.11( 10.07%) 0.0000 0.0002 0.0022 -0.0008 -0.0003 0.0000 0.0000 0.0000 0.0000 0.1142 -0.9016 -0.2625 0.0665 0.0001 0.0043 0.0001 0.0000 0.0000 0.0000 0.3173 -0.0026 -0.0031 18. (0.00177) RY*( 3) C 1 s( 1.22%)p50.30( 61.51%)d30.48( 37.27%) 0.0000 -0.0550 0.0815 0.0259 0.0434 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0056 -0.0017 0.0001 0.0317 -0.7784 -0.0744 -0.0507 0.0000 0.0000 0.0005 0.3996 0.4615 19. (0.00114) RY*( 4) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0026 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0007 0.0000 0.0000 0.0000 20. (0.00052) RY*( 5) C 1 s( 0.00%)p 1.00( 22.64%)d 3.42( 77.36%) 0.0000 0.0001 0.0004 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0482 -0.2797 -0.2051 -0.3223 0.0000 0.0011 -0.0003 0.0004 0.0000 0.0000 -0.8795 -0.0003 -0.0010 21. (0.00000) RY*( 6) C 1 s( 99.72%)p 0.00( 0.05%)d 0.00( 0.23%) 22. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 23. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 89.60%)d 0.12( 10.40%) 24. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00001) RY*(11) C 1 s( 3.34%)p28.92( 96.65%)d 0.00( 0.01%) 27. (0.00000) RY*(12) C 1 s( 0.06%)p99.99( 99.90%)d 0.79( 0.05%) 28. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.69%)d99.99( 99.31%) 30. (0.00000) RY*(15) C 1 s( 99.81%)p 0.00( 0.12%)d 0.00( 0.06%) 31. (0.00000) RY*(16) C 1 s( 11.32%)p 1.91( 21.60%)d 5.93( 67.08%) 32. (0.00000) RY*(17) C 1 s( 5.16%)p 2.82( 14.57%)d15.56( 80.27%) 33. (0.00079) RY*( 1) F 2 s( 56.21%)p 0.64( 36.14%)d 0.14( 7.65%) 0.0000 0.0008 0.7494 0.0236 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0001 0.1013 0.0099 0.0447 0.0023 0.5901 -0.0222 -0.0178 0.0000 0.0000 0.2038 -0.0367 -0.1832 34. (0.00024) RY*( 2) F 2 s( 18.22%)p 4.03( 73.47%)d 0.46( 8.31%) 0.0000 -0.0005 0.3918 -0.1695 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0026 -0.7280 0.2211 0.0981 -0.0039 -0.2494 0.2472 -0.1514 0.0000 0.0000 -0.1232 0.1091 0.2366 35. (0.00004) RY*( 3) F 2 s( 0.00%)p 1.00( 73.69%)d 0.36( 26.31%) 36. (0.00002) RY*( 4) F 2 s( 28.04%)p 1.68( 47.15%)d 0.88( 24.81%) 37. (0.00000) RY*( 5) F 2 s( 50.80%)p 0.00( 0.24%)d 0.96( 48.96%) 38. (0.00000) RY*( 6) F 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 39. (0.00000) RY*( 7) F 2 s( 10.47%)p 7.75( 81.14%)d 0.80( 8.39%) 40. (0.00000) RY*( 8) F 2 s( 3.71%)p25.34( 94.02%)d 0.61( 2.27%) 41. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.55%) 42. (0.00000) RY*(10) F 2 s( 21.64%)p 3.43( 74.28%)d 0.19( 4.08%) 43. (0.00000) RY*(11) F 2 s( 5.98%)p15.01( 89.76%)d 0.71( 4.26%) 44. (0.00000) RY*(12) F 2 s( 2.40%)p40.05( 96.13%)d 0.61( 1.47%) 45. (0.00000) RY*(13) F 2 s( 0.00%)p 1.00( 26.11%)d 2.83( 73.89%) 46. (0.00000) RY*(14) F 2 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 47. (0.00000) RY*(15) F 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 48. (0.00000) RY*(16) F 2 s( 0.08%)p18.74( 1.46%)d99.99( 98.47%) 49. (0.00000) RY*(17) F 2 s( 2.46%)p 2.60( 6.38%)d37.06( 91.16%) 50. (0.00079) RY*( 1) F 3 s( 56.34%)p 0.64( 36.02%)d 0.14( 7.63%) 0.0000 0.0008 0.7502 0.0242 0.0019 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0977 -0.0091 -0.0452 0.0023 0.5897 -0.0210 -0.0180 0.0000 0.0000 -0.2046 -0.0355 -0.1822 51. (0.00024) RY*( 2) F 3 s( 18.05%)p 4.08( 73.62%)d 0.46( 8.33%) 0.0000 -0.0005 0.3893 -0.1702 0.0005 0.0000 0.0000 0.0000 0.0000 0.0026 0.7287 -0.2173 -0.0991 -0.0038 -0.2515 0.2495 -0.1502 0.0000 0.0000 0.1236 0.1090 0.2369 52. (0.00004) RY*( 3) F 3 s( 0.00%)p 1.00( 73.68%)d 0.36( 26.32%) 53. (0.00002) RY*( 4) F 3 s( 28.14%)p 1.68( 47.17%)d 0.88( 24.69%) 54. (0.00000) RY*( 5) F 3 s( 50.82%)p 0.00( 0.25%)d 0.96( 48.93%) 55. (0.00000) RY*( 6) F 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 56. (0.00000) RY*( 7) F 3 s( 10.16%)p 8.01( 81.39%)d 0.83( 8.46%) 57. (0.00000) RY*( 8) F 3 s( 3.78%)p24.81( 93.88%)d 0.62( 2.34%) 58. (0.00000) RY*( 9) F 3 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 59. (0.00000) RY*(10) F 3 s( 21.68%)p 3.42( 74.23%)d 0.19( 4.09%) 60. (0.00000) RY*(11) F 3 s( 6.14%)p14.60( 89.59%)d 0.70( 4.27%) 61. (0.00000) RY*(12) F 3 s( 2.37%)p40.59( 96.20%)d 0.60( 1.43%) 62. (0.00000) RY*(13) F 3 s( 0.00%)p 1.00( 26.13%)d 2.83( 73.87%) 63. (0.00000) RY*(14) F 3 s( 0.00%)p 1.00( 0.80%)d99.99( 99.20%) 64. (0.00000) RY*(15) F 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 65. (0.00000) RY*(16) F 3 s( 0.08%)p18.70( 1.45%)d99.99( 98.47%) 66. (0.00000) RY*(17) F 3 s( 2.45%)p 2.60( 6.37%)d37.18( 91.18%) 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 ======================================================================================== 4. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 5. LP*( 2) C 1 -- -- 179.9 270.0 -- -- -- -- 6. LP*( 3) C 1 -- -- 90.1 90.0 -- -- -- -- 7. LP*( 4) C 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 1) F 2 -- -- 125.8 90.0 -- -- -- -- 9. LP*( 2) F 2 -- -- 142.7 270.0 -- -- -- -- 10. LP*( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 11. LP*( 4) F 2 -- -- 52.1 270.0 -- -- -- -- 12. LP ( 1) F 3 -- -- 125.6 270.0 -- -- -- -- 13. LP*( 2) F 3 -- -- 142.8 90.0 -- -- -- -- 14. LP*( 3) F 3 -- -- 90.0 0.0 -- -- -- -- 15. LP*( 4) F 3 -- -- 52.1 90.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99996 4. LP ( 1) C 1 0.99858 5. LP*( 2) C 1 0.27496 6. LP*( 3) C 1 0.21977 7. LP*( 4) C 1 0.16345 16. RY*( 1) C 1 0.00592 17. RY*( 2) C 1 0.00307 18. RY*( 3) C 1 0.00177 19. RY*( 4) C 1 0.00114 20. RY*( 5) C 1 0.00052 21. RY*( 6) C 1 0.00000 22. RY*( 7) C 1 0.00000 23. RY*( 8) C 1 0.00000 24. RY*( 9) C 1 0.00000 25. RY*( 10) C 1 0.00000 26. RY*( 11) C 1 0.00001 27. RY*( 12) C 1 0.00000 28. RY*( 13) C 1 0.00000 29. RY*( 14) C 1 0.00000 30. RY*( 15) C 1 0.00000 31. RY*( 16) C 1 0.00000 32. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 1.99854 ( 74.8752%) Valence non-Lewis 0.65819 ( 24.6589%) Rydberg non-Lewis 0.01243 ( 0.4658%) ------------------------------- Total unit 1 2.66917 (100.0000%) Charge unit 1 3.33083 Molecular unit 2 (F) 2. CR ( 1) F 2 0.99996 8. LP ( 1) F 2 0.99717 9. LP*( 2) F 2 0.98066 10. LP*( 3) F 2 0.91753 11. LP*( 4) F 2 0.76874 33. RY*( 1) F 2 0.00079 34. RY*( 2) F 2 0.00024 35. RY*( 3) F 2 0.00004 36. RY*( 4) F 2 0.00002 37. RY*( 5) F 2 0.00000 38. RY*( 6) F 2 0.00000 39. RY*( 7) F 2 0.00000 40. RY*( 8) F 2 0.00000 41. RY*( 9) F 2 0.00000 42. RY*( 10) F 2 0.00000 43. RY*( 11) F 2 0.00000 44. RY*( 12) F 2 0.00000 45. RY*( 13) F 2 0.00000 46. RY*( 14) F 2 0.00000 47. RY*( 15) F 2 0.00000 48. RY*( 16) F 2 0.00000 49. RY*( 17) F 2 0.00000 ------------------------------- Total Lewis 1.99713 ( 42.8093%) Valence non-Lewis 2.66693 ( 57.1668%) Rydberg non-Lewis 0.00111 ( 0.0238%) ------------------------------- Total unit 2 4.66517 (100.0000%) Charge unit 2 4.33483 Molecular unit 3 (F) 3. CR ( 1) F 3 0.99996 12. LP ( 1) F 3 0.99718 13. LP*( 2) F 3 0.98081 14. LP*( 3) F 3 0.91779 15. LP*( 4) F 3 0.76880 50. RY*( 1) F 3 0.00079 51. RY*( 2) F 3 0.00024 52. RY*( 3) F 3 0.00004 53. RY*( 4) F 3 0.00002 54. RY*( 5) F 3 0.00000 55. RY*( 6) F 3 0.00000 56. RY*( 7) F 3 0.00000 57. RY*( 8) F 3 0.00000 58. RY*( 9) F 3 0.00000 59. RY*( 10) F 3 0.00000 60. RY*( 11) F 3 0.00000 61. RY*( 12) F 3 0.00000 62. RY*( 13) F 3 0.00000 63. RY*( 14) F 3 0.00000 64. RY*( 15) F 3 0.00000 65. RY*( 16) F 3 0.00000 66. RY*( 17) F 3 0.00000 ------------------------------- Total Lewis 1.99714 ( 42.8052%) Valence non-Lewis 2.66741 ( 57.1711%) Rydberg non-Lewis 0.00111 ( 0.0238%) ------------------------------- Total unit 3 4.66566 (100.0000%) Charge unit 3 4.33434 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000673099 0.000012599 2 9 0.000000000 0.000472933 -0.000266414 3 9 0.000000000 0.000200166 0.000253815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673099 RMS 0.000307743 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 1 IXYZ=2 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 6-311++G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 108 primitive gaussians, 69 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 64.4043677596 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file: 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(ROB+HF-LYP) = -237.774335551 A.U. after 7 cycles Convg = 0.9094D-09 -V/T = 2.0025 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.76959 -24.76958 -10.39183 -1.35578 -1.27975 Alpha occ. eigenvalues -- -0.72453 -0.62011 -0.57217 -0.56529 -0.49659 Alpha occ. eigenvalues -- -0.46962 -0.32458 Alpha virt. eigenvalues -- -0.10753 0.02157 0.03997 0.05604 0.05852 Alpha virt. eigenvalues -- 0.18442 0.19288 0.20388 0.22917 0.23407 Alpha virt. eigenvalues -- 0.24264 0.24503 0.30077 0.31241 0.38363 Alpha virt. eigenvalues -- 0.50488 0.51159 0.61582 0.77021 1.10428 Alpha virt. eigenvalues -- 1.17770 1.19679 1.19836 1.23829 1.37715 Alpha virt. eigenvalues -- 1.38495 1.39438 1.44406 1.62614 1.74108 Alpha virt. eigenvalues -- 1.81095 1.92011 2.55403 2.73507 2.92453 Alpha virt. eigenvalues -- 3.68864 3.69742 3.70671 3.71396 3.75642 Alpha virt. eigenvalues -- 3.91576 3.98001 4.16503 4.39679 4.83702 Alpha virt. eigenvalues -- 6.18698 6.18945 6.19429 6.27050 6.34364 Alpha virt. eigenvalues -- 6.67308 23.43554 66.65067 66.66713 Electronic spatial extent (au): = 115.1476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5086 Tot= 0.5086 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5495 YY= -16.4132 ZZ= -17.5509 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6217 YY= -0.2420 ZZ= -1.3797 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -8.7981 XYY= 0.0000 XXY= 0.0000 XXZ= -1.7130 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5064 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.7830 YYYY= -74.7676 ZZZZ= -36.3745 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.2738 XXZZ= -7.4004 YYZZ= -17.1764 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.440436775963D+01 E-N=-6.936329912387D+02 KE= 2.371741321346D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 F(19) 0.00000 0.00000 0.00000 0.00000 3 F(19) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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 Analyzing the SCF density Job title: Title Card Required Storage needed: 13452 in NPA, 17653 in NBO ( 6291416 available) Computed number of electrons 12.00000000 does not match expected value of 24. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99996 2 C 1 S Val( 2S) 0.78894 3 C 1 S Ryd( 3S) 0.01797 4 C 1 S Ryd( 4S) 0.00005 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.16210 7 C 1 px Ryd( 3p) 0.00008 8 C 1 px Ryd( 4p) 0.00004 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.21601 11 C 1 py Ryd( 3p) 0.00464 12 C 1 py Ryd( 4p) 0.00024 13 C 1 py Ryd( 5p) 0.00007 14 C 1 pz Val( 2p) 0.46672 15 C 1 pz Ryd( 3p) 0.00418 16 C 1 pz Ryd( 4p) 0.00051 17 C 1 pz Ryd( 5p) 0.00001 18 C 1 dxy Ryd( 3d) 0.00113 19 C 1 dxz Ryd( 3d) 0.00113 20 C 1 dyz Ryd( 3d) 0.00226 21 C 1 dx2y2 Ryd( 3d) 0.00109 22 C 1 dz2 Ryd( 3d) 0.00174 23 F 2 S Cor( 1S) 0.99996 24 F 2 S Val( 2S) 0.93485 25 F 2 S Ryd( 3S) 0.00052 26 F 2 S Ryd( 4S) 0.00002 27 F 2 S Ryd( 5S) 0.00000 28 F 2 px Val( 2p) 0.91729 29 F 2 px Ryd( 3p) 0.00004 30 F 2 px Ryd( 4p) 0.00001 31 F 2 px Ryd( 5p) 0.00000 32 F 2 py Val( 2p) 0.88682 33 F 2 py Ryd( 3p) 0.00017 34 F 2 py Ryd( 4p) 0.00005 35 F 2 py Ryd( 5p) 0.00003 36 F 2 pz Val( 2p) 0.92348 37 F 2 pz Ryd( 3p) 0.00031 38 F 2 pz Ryd( 4p) 0.00005 39 F 2 pz Ryd( 5p) 0.00002 40 F 2 dxy Ryd( 3d) 0.00028 41 F 2 dxz Ryd( 3d) 0.00014 42 F 2 dyz Ryd( 3d) 0.00082 43 F 2 dx2y2 Ryd( 3d) 0.00044 44 F 2 dz2 Ryd( 3d) 0.00026 45 F 3 S Cor( 1S) 0.99996 46 F 3 S Val( 2S) 0.93485 47 F 3 S Ryd( 3S) 0.00052 48 F 3 S Ryd( 4S) 0.00002 49 F 3 S Ryd( 5S) 0.00000 50 F 3 px Val( 2p) 0.91729 51 F 3 px Ryd( 3p) 0.00004 52 F 3 px Ryd( 4p) 0.00001 53 F 3 px Ryd( 5p) 0.00000 54 F 3 py Val( 2p) 0.88682 55 F 3 py Ryd( 3p) 0.00017 56 F 3 py Ryd( 4p) 0.00005 57 F 3 py Ryd( 5p) 0.00003 58 F 3 pz Val( 2p) 0.92348 59 F 3 pz Ryd( 3p) 0.00031 60 F 3 pz Ryd( 4p) 0.00005 61 F 3 pz Ryd( 5p) 0.00002 62 F 3 dxy Ryd( 3d) 0.00028 63 F 3 dxz Ryd( 3d) 0.00014 64 F 3 dyz Ryd( 3d) 0.00082 65 F 3 dx2y2 Ryd( 3d) 0.00044 66 F 3 dz2 Ryd( 3d) 0.00026 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on F 2 1 low occupancy (<1.9990e) core orbital found on F 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 3.33112 0.99996 1.63376 0.03516 2.66888 F 2 4.33444 0.99996 3.66244 0.00316 4.66556 F 3 4.33444 0.99996 3.66244 0.00316 4.66556 ======================================================================= * Total * 12.00000 2.99988 8.95864 0.04147 12.00000 Natural Population -------------------------------------------------------- Core 2.99988 ( 49.9981% of 6) Valence 8.95864 (149.3107% of 6) Natural Minimal Basis 11.95853 ( 99.6544% of 12) Natural Rydberg Basis 0.04147 ( 0.3456% of 12) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.79)2p( 0.84)3S( 0.02)3p( 0.01)3d( 0.01) F 2 [core]2S( 0.93)2p( 2.73) F 3 [core]2S( 0.93)2p( 2.73) 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 5.99283 6.00717 3 0 0 3 6 9 0.26 2(2) 1.90 5.99283 6.00717 3 0 0 3 6 9 0.26 3(1) 1.80 5.99283 6.00717 3 0 0 3 6 9 0.26 4(2) 1.80 5.99283 6.00717 3 0 0 3 6 9 0.26 5(1) 1.70 5.99283 6.00717 3 0 0 3 6 9 0.26 6(2) 1.70 5.99283 6.00717 3 0 0 3 6 9 0.26 7(1) 1.60 5.99283 6.00717 3 0 0 3 6 9 0.26 8(2) 1.60 5.99283 6.00717 3 0 0 3 6 9 0.26 9(1) 1.50 5.99283 6.00717 3 0 0 3 6 9 0.26 10(2) 1.50 5.99283 6.00717 3 0 0 3 6 9 0.26 11(1) 1.90 5.99283 6.00717 3 0 0 3 6 9 0.26 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on F 2 1 low occupancy (<1.9990e) core orbital found on F 3 -------------------------------------------------------- Core 2.99988 ( 49.998% of 6) Valence Lewis 2.99295 ( 49.882% of 6) ================== ============================ Total Lewis 5.99283 ( 49.940% of 12) ----------------------------------------------------- Valence non-Lewis 5.99255 ( 49.938% of 12) Rydberg non-Lewis 0.01462 ( 0.122% of 12) ================== ============================ Total non-Lewis 6.00717 ( 50.060% of 12) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99996) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (0.99996) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99996) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99859) LP ( 1) C 1 s( 71.58%)p 0.40( 28.35%)d 0.00( 0.06%) 0.0000 0.8453 -0.0356 -0.0011 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5299 -0.0497 0.0152 -0.0005 0.0000 0.0000 0.0000 0.0128 -0.0218 5. (0.27494) LP*( 2) C 1 s( 31.88%)p 2.13( 67.88%)d 0.01( 0.24%) 0.0000 0.5235 0.2115 0.0062 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8228 -0.0403 0.0166 -0.0004 0.0000 0.0000 0.0000 -0.0280 0.0400 6. (0.21965) LP*( 3) C 1 s( 0.00%)p 1.00( 99.29%)d 0.01( 0.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9916 0.0981 -0.0073 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0842 0.0000 0.0000 7. (0.16334) LP*( 4) C 1 s( 0.00%)p 1.00( 99.31%)d 0.01( 0.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9962 -0.0226 -0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0830 0.0000 0.0000 0.0000 8. (0.99718) LP ( 1) F 2 s( 72.74%)p 0.37( 27.26%)d 0.00( 0.01%) 0.0000 0.8528 -0.0029 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.4235 -0.0022 -0.0031 0.0034 -0.3053 0.0018 0.0024 -0.0023 0.0000 0.0000 0.0070 0.0056 -0.0003 9. (0.98076) LP*( 2) F 2 s( 0.03%)p99.99( 99.94%)d 1.24( 0.03%) 0.0000 0.0164 -0.0004 -0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.6061 -0.0009 -0.0034 0.0005 -0.7950 -0.0033 -0.0015 -0.0008 0.0000 0.0000 0.0048 -0.0093 -0.0151 10. (0.91772) LP*( 3) F 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0030 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 0.0123 0.0000 0.0000 0.0000 11. (0.76883) LP*( 4) F 2 s( 27.23%)p 2.67( 72.64%)d 0.00( 0.13%) 0.0000 0.5217 0.0061 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.6725 0.0062 0.0045 0.0033 0.5235 -0.0030 -0.0050 -0.0021 0.0000 0.0000 -0.0304 -0.0201 0.0001 12. (0.99718) LP ( 1) F 3 s( 72.74%)p 0.37( 27.26%)d 0.00( 0.01%) 0.0000 0.8528 -0.0029 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4235 0.0022 0.0031 -0.0034 -0.3053 0.0018 0.0024 -0.0023 0.0000 0.0000 -0.0070 0.0056 -0.0003 13. (0.98076) LP*( 2) F 3 s( 0.03%)p99.99( 99.94%)d 1.24( 0.03%) 0.0000 0.0164 -0.0004 -0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 0.6061 0.0009 0.0034 -0.0005 -0.7950 -0.0033 -0.0015 -0.0008 0.0000 0.0000 -0.0048 -0.0093 -0.0151 14. (0.91772) LP*( 3) F 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0030 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0172 0.0123 0.0000 0.0000 0.0000 15. (0.76883) LP*( 4) F 3 s( 27.23%)p 2.67( 72.64%)d 0.00( 0.13%) 0.0000 0.5217 0.0061 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.6725 -0.0062 -0.0045 -0.0033 0.5235 -0.0030 -0.0050 -0.0021 0.0000 0.0000 0.0304 -0.0201 0.0001 16. (0.00590) RY*( 1) C 1 s( 75.87%)p 0.12( 9.40%)d 0.19( 14.72%) 0.0000 -0.0814 0.8636 -0.0788 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1707 -0.1824 -0.1763 -0.0230 0.0000 0.0000 0.0000 -0.2673 -0.2753 17. (0.00306) RY*( 2) C 1 s( 0.00%)p 1.00( 89.93%)d 0.11( 10.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1142 0.9017 0.2622 -0.0667 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3173 0.0000 0.0000 18. (0.00177) RY*( 3) C 1 s( 1.21%)p50.73( 61.46%)d30.81( 37.33%) 0.0000 -0.0549 0.0809 0.0260 0.0433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0316 -0.7781 -0.0743 -0.0507 0.0000 0.0000 0.0000 0.4001 0.4618 19. (0.00113) RY*( 4) C 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 1.0000 0.0000 0.0000 0.0000 0.0000 20. (0.00051) RY*( 5) C 1 s( 0.00%)p 1.00( 22.68%)d 3.41( 77.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0483 0.2796 0.2057 0.3225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8793 0.0000 0.0000 21. (0.00000) RY*( 6) C 1 s( 99.72%)p 0.00( 0.05%)d 0.00( 0.23%) 22. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 23. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 89.59%)d 0.12( 10.41%) 24. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00001) RY*(11) C 1 s( 3.35%)p28.89( 96.65%)d 0.00( 0.01%) 27. (0.00000) RY*(12) C 1 s( 0.06%)p99.99( 99.90%)d 0.78( 0.05%) 28. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.69%)d99.99( 99.31%) 30. (0.00000) RY*(15) C 1 s( 99.82%)p 0.00( 0.12%)d 0.00( 0.06%) 31. (0.00000) RY*(16) C 1 s( 11.35%)p 1.91( 21.63%)d 5.91( 67.02%) 32. (0.00000) RY*(17) C 1 s( 5.17%)p 2.82( 14.56%)d15.54( 80.28%) 33. (0.00079) RY*( 1) F 2 s( 56.26%)p 0.64( 36.09%)d 0.14( 7.64%) 0.0000 0.0008 0.7497 0.0239 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0986 0.0092 0.0451 0.0023 0.5902 -0.0210 -0.0180 0.0000 0.0000 0.2041 -0.0360 -0.1829 34. (0.00024) RY*( 2) F 2 s( 18.07%)p 4.07( 73.61%)d 0.46( 8.32%) 0.0000 -0.0005 0.3904 -0.1681 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0026 -0.7291 0.2177 0.0985 -0.0038 -0.2513 0.2483 -0.1503 0.0000 0.0000 -0.1226 0.1094 0.2371 35. (0.00004) RY*( 3) F 2 s( 0.00%)p 1.00( 73.68%)d 0.36( 26.32%) 36. (0.00002) RY*( 4) F 2 s( 28.06%)p 1.68( 47.21%)d 0.88( 24.73%) 37. (0.00000) RY*( 5) F 2 s( 50.98%)p 0.00( 0.25%)d 0.96( 48.77%) 38. (0.00000) RY*( 6) F 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 39. (0.00000) RY*( 7) F 2 s( 10.21%)p 7.95( 81.20%)d 0.84( 8.59%) 40. (0.00000) RY*( 8) F 2 s( 3.74%)p25.13( 93.94%)d 0.62( 2.32%) 41. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 42. (0.00000) RY*(10) F 2 s( 21.68%)p 3.42( 74.21%)d 0.19( 4.11%) 43. (0.00000) RY*(11) F 2 s( 6.11%)p14.66( 89.59%)d 0.70( 4.29%) 44. (0.00000) RY*(12) F 2 s( 2.37%)p40.56( 96.19%)d 0.61( 1.44%) 45. (0.00000) RY*(13) F 2 s( 0.00%)p 1.00( 26.12%)d 2.83( 73.88%) 46. (0.00000) RY*(14) F 2 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 47. (0.00000) RY*(15) F 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 48. (0.00000) RY*(16) F 2 s( 0.08%)p18.40( 1.45%)d99.99( 98.47%) 49. (0.00000) RY*(17) F 2 s( 2.45%)p 2.61( 6.41%)d37.15( 91.14%) 50. (0.00079) RY*( 1) F 3 s( 56.26%)p 0.64( 36.09%)d 0.14( 7.64%) 0.0000 0.0008 0.7497 0.0239 0.0019 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0986 -0.0092 -0.0451 0.0023 0.5902 -0.0210 -0.0180 0.0000 0.0000 -0.2041 -0.0360 -0.1829 51. (0.00024) RY*( 2) F 3 s( 18.07%)p 4.07( 73.61%)d 0.46( 8.32%) 0.0000 -0.0005 0.3904 -0.1681 0.0005 0.0000 0.0000 0.0000 0.0000 0.0026 0.7291 -0.2177 -0.0985 -0.0038 -0.2513 0.2483 -0.1503 0.0000 0.0000 0.1226 0.1094 0.2371 52. (0.00004) RY*( 3) F 3 s( 0.00%)p 1.00( 73.68%)d 0.36( 26.32%) 53. (0.00002) RY*( 4) F 3 s( 28.06%)p 1.68( 47.21%)d 0.88( 24.73%) 54. (0.00000) RY*( 5) F 3 s( 50.98%)p 0.00( 0.25%)d 0.96( 48.77%) 55. (0.00000) RY*( 6) F 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 56. (0.00000) RY*( 7) F 3 s( 10.21%)p 7.95( 81.20%)d 0.84( 8.59%) 57. (0.00000) RY*( 8) F 3 s( 3.74%)p25.13( 93.94%)d 0.62( 2.32%) 58. (0.00000) RY*( 9) F 3 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 59. (0.00000) RY*(10) F 3 s( 21.68%)p 3.42( 74.21%)d 0.19( 4.11%) 60. (0.00000) RY*(11) F 3 s( 6.11%)p14.66( 89.59%)d 0.70( 4.29%) 61. (0.00000) RY*(12) F 3 s( 2.37%)p40.56( 96.19%)d 0.61( 1.44%) 62. (0.00000) RY*(13) F 3 s( 0.00%)p 1.00( 26.12%)d 2.83( 73.88%) 63. (0.00000) RY*(14) F 3 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 64. (0.00000) RY*(15) F 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 65. (0.00000) RY*(16) F 3 s( 0.08%)p18.40( 1.45%)d99.99( 98.47%) 66. (0.00000) RY*(17) F 3 s( 2.45%)p 2.61( 6.41%)d37.15( 91.14%) 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 ======================================================================================== 4. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 5. LP*( 2) C 1 -- -- 180.0 0.0 -- -- -- -- 6. LP*( 3) C 1 -- -- 90.0 90.0 -- -- -- -- 7. LP*( 4) C 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 1) F 2 -- -- 125.7 90.0 -- -- -- -- 9. LP*( 2) F 2 -- -- 142.7 270.0 -- -- -- -- 10. LP*( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 11. LP*( 4) F 2 -- -- 52.1 270.0 -- -- -- -- 12. LP ( 1) F 3 -- -- 125.7 270.0 -- -- -- -- 13. LP*( 2) F 3 -- -- 142.7 90.0 -- -- -- -- 14. LP*( 3) F 3 -- -- 90.0 0.0 -- -- -- -- 15. LP*( 4) F 3 -- -- 52.1 90.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99996 4. LP ( 1) C 1 0.99859 5. LP*( 2) C 1 0.27494 6. LP*( 3) C 1 0.21965 7. LP*( 4) C 1 0.16334 16. RY*( 1) C 1 0.00590 17. RY*( 2) C 1 0.00306 18. RY*( 3) C 1 0.00177 19. RY*( 4) C 1 0.00113 20. RY*( 5) C 1 0.00051 21. RY*( 6) C 1 0.00000 22. RY*( 7) C 1 0.00000 23. RY*( 8) C 1 0.00000 24. RY*( 9) C 1 0.00000 25. RY*( 10) C 1 0.00000 26. RY*( 11) C 1 0.00001 27. RY*( 12) C 1 0.00000 28. RY*( 13) C 1 0.00000 29. RY*( 14) C 1 0.00000 30. RY*( 15) C 1 0.00000 31. RY*( 16) C 1 0.00000 32. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 1.99855 ( 74.8835%) Valence non-Lewis 0.65793 ( 24.6519%) Rydberg non-Lewis 0.01240 ( 0.4646%) ------------------------------- Total unit 1 2.66888 (100.0000%) Charge unit 1 3.33112 Molecular unit 2 (F) 2. CR ( 1) F 2 0.99996 8. LP ( 1) F 2 0.99718 9. LP*( 2) F 2 0.98076 10. LP*( 3) F 2 0.91772 11. LP*( 4) F 2 0.76883 33. RY*( 1) F 2 0.00079 34. RY*( 2) F 2 0.00024 35. RY*( 3) F 2 0.00004 36. RY*( 4) F 2 0.00002 37. RY*( 5) F 2 0.00000 38. RY*( 6) F 2 0.00000 39. RY*( 7) F 2 0.00000 40. RY*( 8) F 2 0.00000 41. RY*( 9) F 2 0.00000 42. RY*( 10) F 2 0.00000 43. RY*( 11) F 2 0.00000 44. RY*( 12) F 2 0.00000 45. RY*( 13) F 2 0.00000 46. RY*( 14) F 2 0.00000 47. RY*( 15) F 2 0.00000 48. RY*( 16) F 2 0.00000 49. RY*( 17) F 2 0.00000 ------------------------------- Total Lewis 1.99714 ( 42.8061%) Valence non-Lewis 2.66731 ( 57.1702%) Rydberg non-Lewis 0.00111 ( 0.0237%) ------------------------------- Total unit 2 4.66556 (100.0000%) Charge unit 2 4.33444 Molecular unit 3 (F) 3. CR ( 1) F 3 0.99996 12. LP ( 1) F 3 0.99718 13. LP*( 2) F 3 0.98076 14. LP*( 3) F 3 0.91772 15. LP*( 4) F 3 0.76883 50. RY*( 1) F 3 0.00079 51. RY*( 2) F 3 0.00024 52. RY*( 3) F 3 0.00004 53. RY*( 4) F 3 0.00002 54. RY*( 5) F 3 0.00000 55. RY*( 6) F 3 0.00000 56. RY*( 7) F 3 0.00000 57. RY*( 8) F 3 0.00000 58. RY*( 9) F 3 0.00000 59. RY*( 10) F 3 0.00000 60. RY*( 11) F 3 0.00000 61. RY*( 12) F 3 0.00000 62. RY*( 13) F 3 0.00000 63. RY*( 14) F 3 0.00000 64. RY*( 15) F 3 0.00000 65. RY*( 16) F 3 0.00000 66. RY*( 17) F 3 0.00000 ------------------------------- Total Lewis 1.99714 ( 42.8061%) Valence non-Lewis 2.66731 ( 57.1702%) Rydberg non-Lewis 0.00111 ( 0.0237%) ------------------------------- Total unit 3 4.66556 (100.0000%) Charge unit 3 4.33444 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000844509 2 9 0.000000000 -0.000103803 0.000422254 3 9 0.000000000 0.000103803 0.000422254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000844509 RMS 0.000348224 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 1 IXYZ=3 IStep= 1. Standard basis: 6-311++G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 108 primitive gaussians, 69 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 64.4452680731 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file: 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(ROB+HF-LYP) = -237.774335509 A.U. after 6 cycles Convg = 0.9579D-08 -V/T = 2.0025 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.76981 -24.76979 -10.39144 -1.35642 -1.28037 Alpha occ. eigenvalues -- -0.72474 -0.62063 -0.57263 -0.56567 -0.49692 Alpha occ. eigenvalues -- -0.47001 -0.32397 Alpha virt. eigenvalues -- -0.10705 0.02153 0.04013 0.05613 0.05850 Alpha virt. eigenvalues -- 0.18567 0.19332 0.20391 0.22912 0.23413 Alpha virt. eigenvalues -- 0.24267 0.24528 0.30076 0.31242 0.38354 Alpha virt. eigenvalues -- 0.50496 0.51181 0.61657 0.77061 1.10447 Alpha virt. eigenvalues -- 1.17794 1.19644 1.19878 1.23813 1.37705 Alpha virt. eigenvalues -- 1.38465 1.39411 1.44407 1.62714 1.74016 Alpha virt. eigenvalues -- 1.81076 1.92134 2.55431 2.73577 2.92766 Alpha virt. eigenvalues -- 3.68829 3.69718 3.70642 3.71379 3.75670 Alpha virt. eigenvalues -- 3.91720 3.98075 4.16753 4.39724 4.83762 Alpha virt. eigenvalues -- 6.18667 6.18940 6.19410 6.27013 6.34403 Alpha virt. eigenvalues -- 6.67608 23.43809 66.65046 66.66696 Electronic spatial extent (au): = 115.0947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5193 Tot= 0.5193 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5493 YY= -16.4043 ZZ= -17.5580 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6212 YY= -0.2338 ZZ= -1.3874 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -8.7742 XYY= 0.0000 XXY= 0.0000 XXZ= -1.7081 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4977 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.7906 YYYY= -74.7342 ZZZZ= -36.3083 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.2707 XXZZ= -7.3939 YYZZ= -17.1666 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.444526807312D+01 E-N=-6.937125365734D+02 KE= 2.371785380613D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 F(19) 0.00000 0.00000 0.00000 0.00000 3 F(19) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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 Analyzing the SCF density Job title: Title Card Required Storage needed: 13452 in NPA, 17653 in NBO ( 6291416 available) Computed number of electrons 12.00000000 does not match expected value of 24. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99996 2 C 1 S Val( 2S) 0.78824 3 C 1 S Ryd( 3S) 0.01804 4 C 1 S Ryd( 4S) 0.00005 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.16232 7 C 1 px Ryd( 3p) 0.00008 8 C 1 px Ryd( 4p) 0.00004 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.21624 11 C 1 py Ryd( 3p) 0.00466 12 C 1 py Ryd( 4p) 0.00025 13 C 1 py Ryd( 5p) 0.00007 14 C 1 pz Val( 2p) 0.46742 15 C 1 pz Ryd( 3p) 0.00419 16 C 1 pz Ryd( 4p) 0.00051 17 C 1 pz Ryd( 5p) 0.00001 18 C 1 dxy Ryd( 3d) 0.00114 19 C 1 dxz Ryd( 3d) 0.00113 20 C 1 dyz Ryd( 3d) 0.00226 21 C 1 dx2y2 Ryd( 3d) 0.00109 22 C 1 dz2 Ryd( 3d) 0.00175 23 F 2 S Cor( 1S) 0.99996 24 F 2 S Val( 2S) 0.93460 25 F 2 S Ryd( 3S) 0.00052 26 F 2 S Ryd( 4S) 0.00002 27 F 2 S Ryd( 5S) 0.00000 28 F 2 px Val( 2p) 0.91717 29 F 2 px Ryd( 3p) 0.00004 30 F 2 px Ryd( 4p) 0.00001 31 F 2 px Ryd( 5p) 0.00000 32 F 2 py Val( 2p) 0.88661 33 F 2 py Ryd( 3p) 0.00018 34 F 2 py Ryd( 4p) 0.00005 35 F 2 py Ryd( 5p) 0.00003 36 F 2 pz Val( 2p) 0.92376 37 F 2 pz Ryd( 3p) 0.00031 38 F 2 pz Ryd( 4p) 0.00005 39 F 2 pz Ryd( 5p) 0.00002 40 F 2 dxy Ryd( 3d) 0.00028 41 F 2 dxz Ryd( 3d) 0.00014 42 F 2 dyz Ryd( 3d) 0.00083 43 F 2 dx2y2 Ryd( 3d) 0.00044 44 F 2 dz2 Ryd( 3d) 0.00026 45 F 3 S Cor( 1S) 0.99996 46 F 3 S Val( 2S) 0.93460 47 F 3 S Ryd( 3S) 0.00052 48 F 3 S Ryd( 4S) 0.00002 49 F 3 S Ryd( 5S) 0.00000 50 F 3 px Val( 2p) 0.91717 51 F 3 px Ryd( 3p) 0.00004 52 F 3 px Ryd( 4p) 0.00001 53 F 3 px Ryd( 5p) 0.00000 54 F 3 py Val( 2p) 0.88661 55 F 3 py Ryd( 3p) 0.00018 56 F 3 py Ryd( 4p) 0.00005 57 F 3 py Ryd( 5p) 0.00003 58 F 3 pz Val( 2p) 0.92376 59 F 3 pz Ryd( 3p) 0.00031 60 F 3 pz Ryd( 4p) 0.00005 61 F 3 pz Ryd( 5p) 0.00002 62 F 3 dxy Ryd( 3d) 0.00028 63 F 3 dxz Ryd( 3d) 0.00014 64 F 3 dyz Ryd( 3d) 0.00083 65 F 3 dx2y2 Ryd( 3d) 0.00044 66 F 3 dz2 Ryd( 3d) 0.00026 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on F 2 1 low occupancy (<1.9990e) core orbital found on F 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 3.33054 0.99996 1.63421 0.03528 2.66946 F 2 4.33473 0.99996 3.66214 0.00317 4.66527 F 3 4.33473 0.99996 3.66214 0.00317 4.66527 ======================================================================= * Total * 12.00000 2.99988 8.95849 0.04163 12.00000 Natural Population -------------------------------------------------------- Core 2.99988 ( 49.9981% of 6) Valence 8.95849 (149.3081% of 6) Natural Minimal Basis 11.95837 ( 99.6531% of 12) Natural Rydberg Basis 0.04163 ( 0.3469% of 12) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.79)2p( 0.85)3S( 0.02)3p( 0.01)3d( 0.01) F 2 [core]2S( 0.93)2p( 2.73) F 3 [core]2S( 0.93)2p( 2.73) 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 5.99280 6.00720 3 0 0 3 6 9 0.26 2(2) 1.90 5.99280 6.00720 3 0 0 3 6 9 0.26 3(1) 1.80 5.99280 6.00720 3 0 0 3 6 9 0.26 4(2) 1.80 5.99280 6.00720 3 0 0 3 6 9 0.26 5(1) 1.70 5.99280 6.00720 3 0 0 3 6 9 0.26 6(2) 1.70 5.99280 6.00720 3 0 0 3 6 9 0.26 7(1) 1.60 5.99280 6.00720 3 0 0 3 6 9 0.26 8(2) 1.60 5.99280 6.00720 3 0 0 3 6 9 0.26 9(1) 1.50 5.99280 6.00720 3 0 0 3 6 9 0.26 10(2) 1.50 5.99280 6.00720 3 0 0 3 6 9 0.26 11(1) 1.90 5.99280 6.00720 3 0 0 3 6 9 0.26 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on F 2 1 low occupancy (<1.9990e) core orbital found on F 3 -------------------------------------------------------- Core 2.99988 ( 49.998% of 6) Valence Lewis 2.99292 ( 49.882% of 6) ================== ============================ Total Lewis 5.99280 ( 49.940% of 12) ----------------------------------------------------- Valence non-Lewis 5.99250 ( 49.937% of 12) Rydberg non-Lewis 0.01470 ( 0.122% of 12) ================== ============================ Total non-Lewis 6.00720 ( 50.060% of 12) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99996) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (0.99996) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99996) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99858) LP ( 1) C 1 s( 71.49%)p 0.40( 28.45%)d 0.00( 0.06%) 0.0000 0.8447 -0.0357 -0.0011 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5308 -0.0498 0.0153 -0.0005 0.0000 0.0000 0.0000 0.0128 -0.0219 5. (0.27499) LP*( 2) C 1 s( 31.98%)p 2.12( 67.78%)d 0.01( 0.24%) 0.0000 0.5243 0.2117 0.0062 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8221 -0.0404 0.0167 -0.0003 0.0000 0.0000 0.0000 -0.0280 0.0400 6. (0.21989) LP*( 3) C 1 s( 0.00%)p 1.00( 99.29%)d 0.01( 0.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9916 0.0983 -0.0074 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0840 0.0000 0.0000 7. (0.16357) LP*( 4) C 1 s( 0.00%)p 1.00( 99.31%)d 0.01( 0.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9962 -0.0225 -0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0831 0.0000 0.0000 0.0000 8. (0.99717) LP ( 1) F 2 s( 72.64%)p 0.38( 27.35%)d 0.00( 0.01%) 0.0000 0.8523 -0.0029 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.4245 -0.0022 -0.0031 0.0034 -0.3053 0.0018 0.0024 -0.0023 0.0000 0.0000 0.0070 0.0056 -0.0002 9. (0.98071) LP*( 2) F 2 s( 0.03%)p99.99( 99.94%)d 1.29( 0.03%) 0.0000 0.0162 -0.0004 -0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.6048 -0.0009 -0.0034 0.0005 -0.7960 -0.0033 -0.0015 -0.0008 0.0000 0.0000 0.0049 -0.0094 -0.0151 10. (0.91760) LP*( 3) F 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0031 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 0.0123 0.0000 0.0000 0.0000 11. (0.76872) LP*( 4) F 2 s( 27.32%)p 2.66( 72.55%)d 0.00( 0.13%) 0.0000 0.5226 0.0061 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.6730 0.0062 0.0045 0.0033 0.5220 -0.0030 -0.0051 -0.0021 0.0000 0.0000 -0.0304 -0.0202 0.0000 12. (0.99717) LP ( 1) F 3 s( 72.64%)p 0.38( 27.35%)d 0.00( 0.01%) 0.0000 0.8523 -0.0029 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4245 0.0022 0.0031 -0.0034 -0.3053 0.0018 0.0024 -0.0023 0.0000 0.0000 -0.0070 0.0056 -0.0002 13. (0.98071) LP*( 2) F 3 s( 0.03%)p99.99( 99.94%)d 1.29( 0.03%) 0.0000 0.0162 -0.0004 -0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 0.6048 0.0009 0.0034 -0.0005 -0.7960 -0.0033 -0.0015 -0.0008 0.0000 0.0000 -0.0049 -0.0094 -0.0151 14. (0.91760) LP*( 3) F 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0031 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0172 0.0123 0.0000 0.0000 0.0000 15. (0.76872) LP*( 4) F 3 s( 27.32%)p 2.66( 72.55%)d 0.00( 0.13%) 0.0000 0.5226 0.0061 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.6730 -0.0062 -0.0045 -0.0033 0.5220 -0.0030 -0.0051 -0.0021 0.0000 0.0000 0.0304 -0.0202 0.0000 16. (0.00595) RY*( 1) C 1 s( 75.92%)p 0.12( 9.33%)d 0.19( 14.74%) 0.0000 -0.0815 0.8639 -0.0785 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1709 -0.1807 -0.1760 -0.0228 0.0000 0.0000 0.0000 -0.2674 -0.2755 17. (0.00307) RY*( 2) C 1 s( 0.00%)p 1.00( 89.94%)d 0.11( 10.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1143 0.9016 0.2629 -0.0662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3172 0.0000 0.0000 18. (0.00177) RY*( 3) C 1 s( 1.23%)p49.88( 61.55%)d30.16( 37.21%) 0.0000 -0.0551 0.0820 0.0259 0.0436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0318 -0.7787 -0.0745 -0.0507 0.0000 0.0000 0.0000 0.3991 0.4614 19. (0.00114) RY*( 4) C 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 1.0000 0.0000 0.0000 0.0000 0.0000 20. (0.00052) RY*( 5) C 1 s( 0.00%)p 1.00( 22.61%)d 3.42( 77.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0481 0.2797 0.2044 0.3221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8797 0.0000 0.0000 21. (0.00000) RY*( 6) C 1 s( 99.72%)p 0.00( 0.05%)d 0.00( 0.23%) 22. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 98.55%)d 0.01( 1.45%) 23. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 89.62%)d 0.12( 10.38%) 24. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00001) RY*(11) C 1 s( 3.34%)p28.94( 96.65%)d 0.00( 0.01%) 27. (0.00000) RY*(12) C 1 s( 0.06%)p99.99( 99.90%)d 0.80( 0.05%) 28. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.69%)d99.99( 99.31%) 30. (0.00000) RY*(15) C 1 s( 99.81%)p 0.00( 0.12%)d 0.00( 0.06%) 31. (0.00000) RY*(16) C 1 s( 11.29%)p 1.91( 21.57%)d 5.94( 67.14%) 32. (0.00000) RY*(17) C 1 s( 5.15%)p 2.83( 14.59%)d15.58( 80.26%) 33. (0.00080) RY*( 1) F 2 s( 56.30%)p 0.64( 36.07%)d 0.14( 7.63%) 0.0000 0.0008 0.7499 0.0239 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0001 0.1004 0.0098 0.0448 0.0023 0.5897 -0.0222 -0.0178 0.0000 0.0000 0.2042 -0.0362 -0.1826 34. (0.00024) RY*( 2) F 2 s( 18.21%)p 4.03( 73.48%)d 0.46( 8.31%) 0.0000 -0.0005 0.3907 -0.1716 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0026 -0.7276 0.2207 0.0987 -0.0038 -0.2496 0.2484 -0.1512 0.0000 0.0000 -0.1241 0.1087 0.2365 35. (0.00004) RY*( 3) F 2 s( 0.00%)p 1.00( 73.69%)d 0.36( 26.31%) 36. (0.00002) RY*( 4) F 2 s( 28.11%)p 1.68( 47.12%)d 0.88( 24.77%) 37. (0.00000) RY*( 5) F 2 s( 50.85%)p 0.00( 0.24%)d 0.96( 48.91%) 38. (0.00000) RY*( 6) F 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 39. (0.00000) RY*( 7) F 2 s( 10.22%)p 7.96( 81.30%)d 0.83( 8.48%) 40. (0.00000) RY*( 8) F 2 s( 3.73%)p25.20( 93.96%)d 0.62( 2.31%) 41. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 42. (0.00000) RY*(10) F 2 s( 21.64%)p 3.43( 74.30%)d 0.19( 4.06%) 43. (0.00000) RY*(11) F 2 s( 6.02%)p14.91( 89.77%)d 0.70( 4.21%) 44. (0.00000) RY*(12) F 2 s( 2.40%)p39.99( 96.14%)d 0.61( 1.46%) 45. (0.00000) RY*(13) F 2 s( 0.00%)p 1.00( 26.13%)d 2.83( 73.87%) 46. (0.00000) RY*(14) F 2 s( 0.00%)p 1.00( 0.80%)d99.99( 99.20%) 47. (0.00000) RY*(15) F 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 48. (0.00000) RY*(16) F 2 s( 0.08%)p19.05( 1.45%)d99.99( 98.47%) 49. (0.00000) RY*(17) F 2 s( 2.46%)p 2.58( 6.34%)d37.02( 91.19%) 50. (0.00080) RY*( 1) F 3 s( 56.30%)p 0.64( 36.07%)d 0.14( 7.63%) 0.0000 0.0008 0.7499 0.0239 0.0020 0.0000 0.0000 0.0000 0.0000 0.0001 -0.1004 -0.0098 -0.0448 0.0023 0.5897 -0.0222 -0.0178 0.0000 0.0000 -0.2042 -0.0362 -0.1826 51. (0.00024) RY*( 2) F 3 s( 18.21%)p 4.03( 73.48%)d 0.46( 8.31%) 0.0000 -0.0005 0.3907 -0.1716 0.0004 0.0000 0.0000 0.0000 0.0000 0.0026 0.7276 -0.2207 -0.0987 -0.0038 -0.2496 0.2484 -0.1512 0.0000 0.0000 0.1241 0.1087 0.2365 52. (0.00004) RY*( 3) F 3 s( 0.00%)p 1.00( 73.69%)d 0.36( 26.31%) 53. (0.00002) RY*( 4) F 3 s( 28.11%)p 1.68( 47.12%)d 0.88( 24.77%) 54. (0.00000) RY*( 5) F 3 s( 50.85%)p 0.00( 0.24%)d 0.96( 48.91%) 55. (0.00000) RY*( 6) F 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 56. (0.00000) RY*( 7) F 3 s( 10.22%)p 7.96( 81.30%)d 0.83( 8.48%) 57. (0.00000) RY*( 8) F 3 s( 3.73%)p25.20( 93.96%)d 0.62( 2.31%) 58. (0.00000) RY*( 9) F 3 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 59. (0.00000) RY*(10) F 3 s( 21.64%)p 3.43( 74.30%)d 0.19( 4.06%) 60. (0.00000) RY*(11) F 3 s( 6.02%)p14.91( 89.77%)d 0.70( 4.21%) 61. (0.00000) RY*(12) F 3 s( 2.40%)p39.99( 96.14%)d 0.61( 1.46%) 62. (0.00000) RY*(13) F 3 s( 0.00%)p 1.00( 26.13%)d 2.83( 73.87%) 63. (0.00000) RY*(14) F 3 s( 0.00%)p 1.00( 0.80%)d99.99( 99.20%) 64. (0.00000) RY*(15) F 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 65. (0.00000) RY*(16) F 3 s( 0.08%)p19.05( 1.45%)d99.99( 98.47%) 66. (0.00000) RY*(17) F 3 s( 2.46%)p 2.58( 6.34%)d37.02( 91.19%) 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 ======================================================================================== 4. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 5. LP*( 2) C 1 -- -- 180.0 0.0 -- -- -- -- 6. LP*( 3) C 1 -- -- 90.0 90.0 -- -- -- -- 7. LP*( 4) C 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 1) F 2 -- -- 125.7 90.0 -- -- -- -- 9. LP*( 2) F 2 -- -- 142.8 270.0 -- -- -- -- 10. LP*( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 11. LP*( 4) F 2 -- -- 52.2 270.0 -- -- -- -- 12. LP ( 1) F 3 -- -- 125.7 270.0 -- -- -- -- 13. LP*( 2) F 3 -- -- 142.8 90.0 -- -- -- -- 14. LP*( 3) F 3 -- -- 90.0 0.0 -- -- -- -- 15. LP*( 4) F 3 -- -- 52.2 90.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99996 4. LP ( 1) C 1 0.99858 5. LP*( 2) C 1 0.27499 6. LP*( 3) C 1 0.21989 7. LP*( 4) C 1 0.16357 16. RY*( 1) C 1 0.00595 17. RY*( 2) C 1 0.00307 18. RY*( 3) C 1 0.00177 19. RY*( 4) C 1 0.00114 20. RY*( 5) C 1 0.00052 21. RY*( 6) C 1 0.00000 22. RY*( 7) C 1 0.00000 23. RY*( 8) C 1 0.00000 24. RY*( 9) C 1 0.00000 25. RY*( 10) C 1 0.00000 26. RY*( 11) C 1 0.00001 27. RY*( 12) C 1 0.00000 28. RY*( 13) C 1 0.00000 29. RY*( 14) C 1 0.00000 30. RY*( 15) C 1 0.00000 31. RY*( 16) C 1 0.00000 32. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 1.99854 ( 74.8669%) Valence non-Lewis 0.65845 ( 24.6660%) Rydberg non-Lewis 0.01247 ( 0.4671%) ------------------------------- Total unit 1 2.66945 (100.0000%) Charge unit 1 3.33055 Molecular unit 2 (F) 2. CR ( 1) F 2 0.99996 8. LP ( 1) F 2 0.99717 9. LP*( 2) F 2 0.98071 10. LP*( 3) F 2 0.91760 11. LP*( 4) F 2 0.76872 33. RY*( 1) F 2 0.00080 34. RY*( 2) F 2 0.00024 35. RY*( 3) F 2 0.00004 36. RY*( 4) F 2 0.00002 37. RY*( 5) F 2 0.00000 38. RY*( 6) F 2 0.00000 39. RY*( 7) F 2 0.00000 40. RY*( 8) F 2 0.00000 41. RY*( 9) F 2 0.00000 42. RY*( 10) F 2 0.00000 43. RY*( 11) F 2 0.00000 44. RY*( 12) F 2 0.00000 45. RY*( 13) F 2 0.00000 46. RY*( 14) F 2 0.00000 47. RY*( 15) F 2 0.00000 48. RY*( 16) F 2 0.00000 49. RY*( 17) F 2 0.00000 ------------------------------- Total Lewis 1.99713 ( 42.8085%) Valence non-Lewis 2.66703 ( 57.1677%) Rydberg non-Lewis 0.00111 ( 0.0238%) ------------------------------- Total unit 2 4.66527 (100.0000%) Charge unit 2 4.33473 Molecular unit 3 (F) 3. CR ( 1) F 3 0.99996 12. LP ( 1) F 3 0.99717 13. LP*( 2) F 3 0.98071 14. LP*( 3) F 3 0.91760 15. LP*( 4) F 3 0.76872 50. RY*( 1) F 3 0.00080 51. RY*( 2) F 3 0.00024 52. RY*( 3) F 3 0.00004 53. RY*( 4) F 3 0.00002 54. RY*( 5) F 3 0.00000 55. RY*( 6) F 3 0.00000 56. RY*( 7) F 3 0.00000 57. RY*( 8) F 3 0.00000 58. RY*( 9) F 3 0.00000 59. RY*( 10) F 3 0.00000 60. RY*( 11) F 3 0.00000 61. RY*( 12) F 3 0.00000 62. RY*( 13) F 3 0.00000 63. RY*( 14) F 3 0.00000 64. RY*( 15) F 3 0.00000 65. RY*( 16) F 3 0.00000 66. RY*( 17) F 3 0.00000 ------------------------------- Total Lewis 1.99713 ( 42.8085%) Valence non-Lewis 2.66703 ( 57.1677%) Rydberg non-Lewis 0.00111 ( 0.0238%) ------------------------------- Total unit 3 4.66527 (100.0000%) Charge unit 3 4.33473 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000868201 2 9 0.000000000 0.000376017 -0.000434100 3 9 0.000000000 -0.000376017 -0.000434100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868201 RMS 0.000396293 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 1 IXYZ=3 IStep= 2. Standard basis: 6-311++G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 108 primitive gaussians, 69 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 64.4248075306 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file: 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(ROB+HF-LYP) = -237.774336340 A.U. after 7 cycles Convg = 0.1733D-08 -V/T = 2.0025 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.76970 -24.76969 -10.39164 -1.35610 -1.28006 Alpha occ. eigenvalues -- -0.72463 -0.62037 -0.57240 -0.56548 -0.49676 Alpha occ. eigenvalues -- -0.46981 -0.32428 Alpha virt. eigenvalues -- -0.10729 0.02155 0.04005 0.05609 0.05851 Alpha virt. eigenvalues -- 0.18505 0.19310 0.20389 0.22915 0.23410 Alpha virt. eigenvalues -- 0.24265 0.24516 0.30076 0.31241 0.38358 Alpha virt. eigenvalues -- 0.50492 0.51170 0.61619 0.77041 1.10438 Alpha virt. eigenvalues -- 1.17782 1.19661 1.19857 1.23821 1.37710 Alpha virt. eigenvalues -- 1.38480 1.39425 1.44406 1.62664 1.74062 Alpha virt. eigenvalues -- 1.81086 1.92072 2.55417 2.73542 2.92609 Alpha virt. eigenvalues -- 3.68846 3.69730 3.70657 3.71387 3.75656 Alpha virt. eigenvalues -- 3.91648 3.98038 4.16628 4.39701 4.83732 Alpha virt. eigenvalues -- 6.18683 6.18943 6.19420 6.27032 6.34383 Alpha virt. eigenvalues -- 6.67458 23.43681 66.65057 66.66705 Electronic spatial extent (au): = 115.1211 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0000 Z= -0.5139 Tot= 0.5139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5494 YY= -16.4087 ZZ= -17.5544 XY= -0.0009 XZ= 0.0017 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6214 YY= -0.2379 ZZ= -1.3836 XY= -0.0009 XZ= 0.0017 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0132 YYY= 0.0000 ZZZ= -8.7861 XYY= -0.0052 XXY= 0.0000 XXZ= -1.7106 XZZ= -0.0032 YZZ= 0.0000 YYZ= -1.5020 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.7868 YYYY= -74.7509 ZZZZ= -36.3413 XXXY= -0.0150 XXXZ= 0.0046 YYYX= -0.0154 YYYZ= 0.0000 ZZZX= 0.0055 ZZZY= 0.0000 XXYY= -14.2722 XXZZ= -7.3971 YYZZ= -17.1715 XXYZ= 0.0000 YYXZ= 0.0012 ZZXY= -0.0047 N-N= 6.442480753063D+01 E-N=-6.936727447247D+02 KE= 2.371763330350D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 F(19) 0.00000 0.00000 0.00000 0.00000 3 F(19) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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 Analyzing the SCF density Job title: Title Card Required Storage needed: 13452 in NPA, 17653 in NBO ( 6291416 available) Computed number of electrons 12.00000000 does not match expected value of 24. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99996 2 C 1 S Val( 2S) 0.78859 3 C 1 S Ryd( 3S) 0.01801 4 C 1 S Ryd( 4S) 0.00005 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.16221 7 C 1 px Ryd( 3p) 0.00008 8 C 1 px Ryd( 4p) 0.00004 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.21613 11 C 1 py Ryd( 3p) 0.00465 12 C 1 py Ryd( 4p) 0.00025 13 C 1 py Ryd( 5p) 0.00007 14 C 1 pz Val( 2p) 0.46707 15 C 1 pz Ryd( 3p) 0.00419 16 C 1 pz Ryd( 4p) 0.00051 17 C 1 pz Ryd( 5p) 0.00001 18 C 1 dxy Ryd( 3d) 0.00114 19 C 1 dxz Ryd( 3d) 0.00113 20 C 1 dyz Ryd( 3d) 0.00226 21 C 1 dx2y2 Ryd( 3d) 0.00109 22 C 1 dz2 Ryd( 3d) 0.00174 23 F 2 S Cor( 1S) 0.99996 24 F 2 S Val( 2S) 0.93472 25 F 2 S Ryd( 3S) 0.00052 26 F 2 S Ryd( 4S) 0.00002 27 F 2 S Ryd( 5S) 0.00000 28 F 2 px Val( 2p) 0.91723 29 F 2 px Ryd( 3p) 0.00004 30 F 2 px Ryd( 4p) 0.00001 31 F 2 px Ryd( 5p) 0.00000 32 F 2 py Val( 2p) 0.88671 33 F 2 py Ryd( 3p) 0.00017 34 F 2 py Ryd( 4p) 0.00005 35 F 2 py Ryd( 5p) 0.00003 36 F 2 pz Val( 2p) 0.92362 37 F 2 pz Ryd( 3p) 0.00031 38 F 2 pz Ryd( 4p) 0.00005 39 F 2 pz Ryd( 5p) 0.00002 40 F 2 dxy Ryd( 3d) 0.00028 41 F 2 dxz Ryd( 3d) 0.00014 42 F 2 dyz Ryd( 3d) 0.00083 43 F 2 dx2y2 Ryd( 3d) 0.00044 44 F 2 dz2 Ryd( 3d) 0.00026 45 F 3 S Cor( 1S) 0.99996 46 F 3 S Val( 2S) 0.93472 47 F 3 S Ryd( 3S) 0.00052 48 F 3 S Ryd( 4S) 0.00002 49 F 3 S Ryd( 5S) 0.00000 50 F 3 px Val( 2p) 0.91723 51 F 3 px Ryd( 3p) 0.00004 52 F 3 px Ryd( 4p) 0.00001 53 F 3 px Ryd( 5p) 0.00000 54 F 3 py Val( 2p) 0.88671 55 F 3 py Ryd( 3p) 0.00017 56 F 3 py Ryd( 4p) 0.00005 57 F 3 py Ryd( 5p) 0.00003 58 F 3 pz Val( 2p) 0.92362 59 F 3 pz Ryd( 3p) 0.00031 60 F 3 pz Ryd( 4p) 0.00005 61 F 3 pz Ryd( 5p) 0.00002 62 F 3 dxy Ryd( 3d) 0.00028 63 F 3 dxz Ryd( 3d) 0.00014 64 F 3 dyz Ryd( 3d) 0.00083 65 F 3 dx2y2 Ryd( 3d) 0.00044 66 F 3 dz2 Ryd( 3d) 0.00026 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on F 2 1 low occupancy (<1.9990e) core orbital found on F 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 3.33083 0.99996 1.63399 0.03522 2.66917 F 2 4.33458 0.99996 3.66229 0.00317 4.66542 F 3 4.33458 0.99996 3.66229 0.00317 4.66542 ======================================================================= * Total * 12.00000 2.99988 8.95856 0.04155 12.00000 Natural Population -------------------------------------------------------- Core 2.99988 ( 49.9981% of 6) Valence 8.95856 (149.3094% of 6) Natural Minimal Basis 11.95845 ( 99.6537% of 12) Natural Rydberg Basis 0.04155 ( 0.3463% of 12) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.79)2p( 0.85)3S( 0.02)3p( 0.01)3d( 0.01) F 2 [core]2S( 0.93)2p( 2.73) F 3 [core]2S( 0.93)2p( 2.73) 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 5.99282 6.00718 3 0 0 3 6 9 0.26 2(2) 1.90 5.99282 6.00718 3 0 0 3 6 9 0.26 3(1) 1.80 5.99282 6.00718 3 0 0 3 6 9 0.26 4(2) 1.80 5.99282 6.00718 3 0 0 3 6 9 0.26 5(1) 1.70 5.99282 6.00718 3 0 0 3 6 9 0.26 6(2) 1.70 5.99282 6.00718 3 0 0 3 6 9 0.26 7(1) 1.60 5.99282 6.00718 3 0 0 3 6 9 0.26 8(2) 1.60 5.99282 6.00718 3 0 0 3 6 9 0.26 9(1) 1.50 5.99282 6.00718 3 0 0 3 6 9 0.26 10(2) 1.50 5.99282 6.00718 3 0 0 3 6 9 0.26 11(1) 1.90 5.99282 6.00718 3 0 0 3 6 9 0.26 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on F 2 1 low occupancy (<1.9990e) core orbital found on F 3 -------------------------------------------------------- Core 2.99988 ( 49.998% of 6) Valence Lewis 2.99293 ( 49.882% of 6) ================== ============================ Total Lewis 5.99282 ( 49.940% of 12) ----------------------------------------------------- Valence non-Lewis 5.99252 ( 49.938% of 12) Rydberg non-Lewis 0.01466 ( 0.122% of 12) ================== ============================ Total non-Lewis 6.00718 ( 50.060% of 12) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99996) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (0.99996) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99996) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99858) LP ( 1) C 1 s( 71.54%)p 0.40( 28.40%)d 0.00( 0.06%) 0.0000 0.8450 -0.0356 -0.0011 0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5304 -0.0497 0.0152 -0.0005 0.0000 0.0000 0.0000 0.0128 -0.0218 5. (0.27496) LP*( 2) C 1 s( 31.93%)p 2.12( 67.83%)d 0.01( 0.24%) 0.0000 0.5239 0.2116 0.0062 -0.0003 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8224 -0.0404 0.0166 -0.0004 0.0000 -0.0001 0.0000 -0.0280 0.0400 6. (0.21977) LP*( 3) C 1 s( 0.00%)p 1.00( 99.29%)d 0.01( 0.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.9916 0.0982 -0.0073 0.0007 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0841 0.0000 0.0000 7. (0.16345) LP*( 4) C 1 s( 0.00%)p 1.00( 99.31%)d 0.01( 0.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9962 -0.0225 -0.0150 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0831 0.0000 0.0001 -0.0001 8. (0.99717) LP ( 1) F 2 s( 72.69%)p 0.38( 27.30%)d 0.00( 0.01%) 0.0000 0.8526 -0.0029 0.0000 0.0001 0.0004 0.0000 0.0000 0.0000 0.4240 -0.0022 -0.0031 0.0034 -0.3053 0.0018 0.0024 -0.0023 0.0000 0.0000 0.0070 0.0056 -0.0002 9. (0.98074) LP*( 2) F 2 s( 0.03%)p99.99( 99.94%)d 1.27( 0.03%) 0.0000 0.0163 -0.0004 -0.0013 -0.0001 0.0002 0.0000 0.0000 0.0000 -0.6055 -0.0009 -0.0034 0.0005 -0.7955 -0.0033 -0.0015 -0.0008 0.0000 0.0000 0.0049 -0.0093 -0.0151 10. (0.91766) LP*( 3) F 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0030 0.0035 0.0001 -0.0005 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 -0.0172 0.0123 0.0000 0.0000 0.0000 11. (0.76877) LP*( 4) F 2 s( 27.27%)p 2.66( 72.60%)d 0.00( 0.13%) 0.0000 0.5222 0.0061 0.0001 -0.0002 -0.0007 0.0000 0.0000 0.0000 -0.6727 0.0062 0.0045 0.0033 0.5228 -0.0030 -0.0051 -0.0021 0.0000 0.0000 -0.0304 -0.0202 0.0000 12. (0.99717) LP ( 1) F 3 s( 72.69%)p 0.38( 27.30%)d 0.00( 0.01%) 0.0000 0.8526 -0.0029 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4240 0.0022 0.0031 -0.0034 -0.3053 0.0018 0.0024 -0.0023 0.0000 0.0000 -0.0070 0.0056 -0.0002 13. (0.98074) LP*( 2) F 3 s( 0.03%)p99.99( 99.94%)d 1.27( 0.03%) 0.0000 0.0163 -0.0004 -0.0013 -0.0001 0.0008 0.0000 0.0000 0.0000 0.6055 0.0009 0.0034 -0.0005 -0.7955 -0.0033 -0.0015 -0.0008 0.0000 0.0000 -0.0049 -0.0093 -0.0151 14. (0.91766) LP*( 3) F 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0030 0.0035 0.0001 -0.0005 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0172 0.0123 0.0000 0.0000 0.0000 15. (0.76877) LP*( 4) F 3 s( 27.27%)p 2.66( 72.60%)d 0.00( 0.13%) 0.0000 0.5222 0.0061 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.6727 -0.0062 -0.0045 -0.0033 0.5228 -0.0030 -0.0051 -0.0021 0.0000 0.0000 0.0304 -0.0202 0.0000 16. (0.00592) RY*( 1) C 1 s( 75.90%)p 0.12( 9.37%)d 0.19( 14.73%) 0.0000 -0.0815 0.8638 -0.0787 0.0031 -0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.1708 -0.1816 -0.1762 -0.0229 0.0003 0.0001 0.0000 -0.2674 -0.2754 17. (0.00307) RY*( 2) C 1 s( 0.00%)p 1.00( 89.93%)d 0.11( 10.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0004 0.0001 0.0000 -0.1142 0.9016 0.2625 -0.0665 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0002 -0.3173 0.0000 0.0000 18. (0.00177) RY*( 3) C 1 s( 1.22%)p50.30( 61.51%)d30.48( 37.27%) 0.0000 -0.0550 0.0815 0.0260 0.0434 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0317 -0.7784 -0.0744 -0.0507 -0.0004 -0.0002 0.0000 0.3996 0.4616 19. (0.00114) RY*( 4) C 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 1.0000 0.0000 0.0006 0.0010 0.0000 20. (0.00052) RY*( 5) C 1 s( 0.00%)p 1.00( 22.64%)d 3.42( 77.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0002 0.0482 0.2797 0.2051 0.3223 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0004 0.8795 0.0000 0.0000 21. (0.00000) RY*( 6) C 1 s( 99.72%)p 0.00( 0.05%)d 0.00( 0.23%) 22. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 23. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 89.60%)d 0.12( 10.40%) 24. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00001) RY*(11) C 1 s( 3.34%)p28.92( 96.65%)d 0.00( 0.01%) 27. (0.00000) RY*(12) C 1 s( 0.06%)p99.99( 99.90%)d 0.79( 0.05%) 28. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.69%)d99.99( 99.31%) 30. (0.00000) RY*(15) C 1 s( 99.81%)p 0.00( 0.12%)d 0.00( 0.06%) 31. (0.00000) RY*(16) C 1 s( 11.32%)p 1.91( 21.60%)d 5.93( 67.08%) 32. (0.00000) RY*(17) C 1 s( 5.16%)p 2.82( 14.57%)d15.56( 80.27%) 33. (0.00079) RY*( 1) F 2 s( 56.28%)p 0.64( 36.08%)d 0.14( 7.64%) 0.0000 0.0008 0.7498 0.0239 0.0019 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0995 0.0095 0.0450 0.0023 0.5899 -0.0216 -0.0179 -0.0001 0.0003 0.2042 -0.0361 -0.1827 34. (0.00024) RY*( 2) F 2 s( 18.14%)p 4.05( 73.54%)d 0.46( 8.32%) 0.0000 -0.0005 0.3906 -0.1699 0.0004 0.0000 -0.0002 0.0000 0.0001 -0.0026 -0.7284 0.2192 0.0986 -0.0038 -0.2505 0.2483 -0.1508 0.0000 -0.0002 -0.1234 0.1091 0.2368 35. (0.00004) RY*( 3) F 2 s( 0.00%)p 1.00( 73.68%)d 0.36( 26.32%) 36. (0.00002) RY*( 4) F 2 s( 28.09%)p 1.68( 47.16%)d 0.88( 24.75%) 37. (0.00000) RY*( 5) F 2 s( 50.91%)p 0.00( 0.25%)d 0.96( 48.84%) 38. (0.00000) RY*( 6) F 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 39. (0.00000) RY*( 7) F 2 s( 10.22%)p 7.95( 81.25%)d 0.84( 8.53%) 40. (0.00000) RY*( 8) F 2 s( 3.73%)p25.17( 93.95%)d 0.62( 2.32%) 41. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 42. (0.00000) RY*(10) F 2 s( 21.66%)p 3.43( 74.26%)d 0.19( 4.09%) 43. (0.00000) RY*(11) F 2 s( 6.07%)p14.78( 89.68%)d 0.70( 4.25%) 44. (0.00000) RY*(12) F 2 s( 2.39%)p40.27( 96.16%)d 0.61( 1.45%) 45. (0.00000) RY*(13) F 2 s( 0.00%)p 1.00( 26.12%)d 2.83( 73.88%) 46. (0.00000) RY*(14) F 2 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 47. (0.00000) RY*(15) F 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 48. (0.00000) RY*(16) F 2 s( 0.08%)p18.72( 1.45%)d99.99( 98.47%) 49. (0.00000) RY*(17) F 2 s( 2.46%)p 2.59( 6.38%)d37.09( 91.17%) 50. (0.00079) RY*( 1) F 3 s( 56.28%)p 0.64( 36.08%)d 0.14( 7.64%) 0.0000 0.0008 0.7498 0.0239 0.0019 0.0000 -0.0004 0.0000 0.0000 0.0001 -0.0995 -0.0095 -0.0450 0.0023 0.5899 -0.0216 -0.0179 0.0002 0.0001 -0.2042 -0.0361 -0.1827 51. (0.00024) RY*( 2) F 3 s( 18.14%)p 4.05( 73.54%)d 0.46( 8.32%) 0.0000 -0.0005 0.3906 -0.1699 0.0004 0.0000 0.0005 -0.0003 0.0000 0.0026 0.7284 -0.2192 -0.0986 -0.0038 -0.2505 0.2483 -0.1508 -0.0002 -0.0001 0.1234 0.1091 0.2368 52. (0.00004) RY*( 3) F 3 s( 0.00%)p 1.00( 73.68%)d 0.36( 26.32%) 53. (0.00002) RY*( 4) F 3 s( 28.09%)p 1.68( 47.16%)d 0.88( 24.75%) 54. (0.00000) RY*( 5) F 3 s( 50.91%)p 0.00( 0.25%)d 0.96( 48.84%) 55. (0.00000) RY*( 6) F 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 56. (0.00000) RY*( 7) F 3 s( 10.22%)p 7.95( 81.25%)d 0.84( 8.53%) 57. (0.00000) RY*( 8) F 3 s( 3.73%)p25.17( 93.95%)d 0.62( 2.32%) 58. (0.00000) RY*( 9) F 3 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 59. (0.00000) RY*(10) F 3 s( 21.66%)p 3.43( 74.26%)d 0.19( 4.09%) 60. (0.00000) RY*(11) F 3 s( 6.07%)p14.78( 89.68%)d 0.70( 4.25%) 61. (0.00000) RY*(12) F 3 s( 2.39%)p40.27( 96.16%)d 0.61( 1.45%) 62. (0.00000) RY*(13) F 3 s( 0.00%)p 1.00( 26.12%)d 2.83( 73.88%) 63. (0.00000) RY*(14) F 3 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 64. (0.00000) RY*(15) F 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 65. (0.00000) RY*(16) F 3 s( 0.08%)p18.72( 1.45%)d99.99( 98.47%) 66. (0.00000) RY*(17) F 3 s( 2.46%)p 2.59( 6.38%)d37.09( 91.17%) 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 ======================================================================================== 4. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 5. LP*( 2) C 1 -- -- 180.0 0.0 -- -- -- -- 6. LP*( 3) C 1 -- -- 90.0 90.0 -- -- -- -- 7. LP*( 4) C 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 1) F 2 -- -- 125.7 89.9 -- -- -- -- 9. LP*( 2) F 2 -- -- 142.7 270.0 -- -- -- -- 10. LP*( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 11. LP*( 4) F 2 -- -- 52.1 269.9 -- -- -- -- 12. LP ( 1) F 3 -- -- 125.7 270.0 -- -- -- -- 13. LP*( 2) F 3 -- -- 142.7 89.9 -- -- -- -- 14. LP*( 3) F 3 -- -- 90.0 0.0 -- -- -- -- 15. LP*( 4) F 3 -- -- 52.1 90.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99996 4. LP ( 1) C 1 0.99858 5. LP*( 2) C 1 0.27496 6. LP*( 3) C 1 0.21977 7. LP*( 4) C 1 0.16345 16. RY*( 1) C 1 0.00592 17. RY*( 2) C 1 0.00307 18. RY*( 3) C 1 0.00177 19. RY*( 4) C 1 0.00114 20. RY*( 5) C 1 0.00052 21. RY*( 6) C 1 0.00000 22. RY*( 7) C 1 0.00000 23. RY*( 8) C 1 0.00000 24. RY*( 9) C 1 0.00000 25. RY*( 10) C 1 0.00000 26. RY*( 11) C 1 0.00001 27. RY*( 12) C 1 0.00000 28. RY*( 13) C 1 0.00000 29. RY*( 14) C 1 0.00000 30. RY*( 15) C 1 0.00000 31. RY*( 16) C 1 0.00000 32. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 1.99854 ( 74.8752%) Valence non-Lewis 0.65819 ( 24.6589%) Rydberg non-Lewis 0.01243 ( 0.4658%) ------------------------------- Total unit 1 2.66917 (100.0000%) Charge unit 1 3.33083 Molecular unit 2 (F) 2. CR ( 1) F 2 0.99996 8. LP ( 1) F 2 0.99717 9. LP*( 2) F 2 0.98074 10. LP*( 3) F 2 0.91766 11. LP*( 4) F 2 0.76877 33. RY*( 1) F 2 0.00079 34. RY*( 2) F 2 0.00024 35. RY*( 3) F 2 0.00004 36. RY*( 4) F 2 0.00002 37. RY*( 5) F 2 0.00000 38. RY*( 6) F 2 0.00000 39. RY*( 7) F 2 0.00000 40. RY*( 8) F 2 0.00000 41. RY*( 9) F 2 0.00000 42. RY*( 10) F 2 0.00000 43. RY*( 11) F 2 0.00000 44. RY*( 12) F 2 0.00000 45. RY*( 13) F 2 0.00000 46. RY*( 14) F 2 0.00000 47. RY*( 15) F 2 0.00000 48. RY*( 16) F 2 0.00000 49. RY*( 17) F 2 0.00000 ------------------------------- Total Lewis 1.99714 ( 42.8073%) Valence non-Lewis 2.66717 ( 57.1689%) Rydberg non-Lewis 0.00111 ( 0.0238%) ------------------------------- Total unit 2 4.66541 (100.0000%) Charge unit 2 4.33459 Molecular unit 3 (F) 3. CR ( 1) F 3 0.99996 12. LP ( 1) F 3 0.99717 13. LP*( 2) F 3 0.98074 14. LP*( 3) F 3 0.91766 15. LP*( 4) F 3 0.76877 50. RY*( 1) F 3 0.00079 51. RY*( 2) F 3 0.00024 52. RY*( 3) F 3 0.00004 53. RY*( 4) F 3 0.00002 54. RY*( 5) F 3 0.00000 55. RY*( 6) F 3 0.00000 56. RY*( 7) F 3 0.00000 57. RY*( 8) F 3 0.00000 58. RY*( 9) F 3 0.00000 59. RY*( 10) F 3 0.00000 60. RY*( 11) F 3 0.00000 61. RY*( 12) F 3 0.00000 62. RY*( 13) F 3 0.00000 63. RY*( 14) F 3 0.00000 64. RY*( 15) F 3 0.00000 65. RY*( 16) F 3 0.00000 66. RY*( 17) F 3 0.00000 ------------------------------- Total Lewis 1.99714 ( 42.8073%) Valence non-Lewis 2.66717 ( 57.1689%) Rydberg non-Lewis 0.00111 ( 0.0238%) ------------------------------- Total unit 3 4.66541 (100.0000%) Charge unit 3 4.33459 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000279 0.000000194 0.000010501 2 9 0.000000451 0.000135068 -0.000005176 3 9 -0.000000172 -0.000135263 -0.000005325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135263 RMS 0.000063862 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 2 IXYZ=1 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 6-311++G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 108 primitive gaussians, 69 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 64.4015931319 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file: 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(ROB+HF-LYP) = -237.774336055 A.U. after 7 cycles Convg = 0.8612D-08 -V/T = 2.0025 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.76986 -24.76951 -10.39175 -1.35584 -1.27997 Alpha occ. eigenvalues -- -0.72458 -0.62028 -0.57225 -0.56534 -0.49672 Alpha occ. eigenvalues -- -0.46984 -0.32434 Alpha virt. eigenvalues -- -0.10743 0.02154 0.04003 0.05607 0.05851 Alpha virt. eigenvalues -- 0.18484 0.19278 0.20389 0.22914 0.23404 Alpha virt. eigenvalues -- 0.24267 0.24502 0.30074 0.31241 0.38352 Alpha virt. eigenvalues -- 0.50492 0.51166 0.61607 0.77031 1.10433 Alpha virt. eigenvalues -- 1.17765 1.19676 1.19854 1.23831 1.37716 Alpha virt. eigenvalues -- 1.38478 1.39423 1.44408 1.62650 1.74063 Alpha virt. eigenvalues -- 1.81104 1.92003 2.55410 2.73499 2.92546 Alpha virt. eigenvalues -- 3.68852 3.69735 3.70656 3.71387 3.75644 Alpha virt. eigenvalues -- 3.91623 3.97985 4.16560 4.39665 4.83718 Alpha virt. eigenvalues -- 6.18685 6.18929 6.19426 6.27043 6.34302 Alpha virt. eigenvalues -- 6.67417 23.43599 66.65064 66.66694 Electronic spatial extent (au): = 115.1896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0044 Z= -0.5127 Tot= 0.5127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5500 YY= -16.4114 ZZ= -17.5538 XY= 0.0000 XZ= 0.0000 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6217 YY= -0.2397 ZZ= -1.3820 XY= 0.0000 XZ= 0.0000 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0258 ZZZ= -8.7825 XYY= 0.0000 XXY= -0.0069 XXZ= -1.7098 XZZ= 0.0000 YZZ= -0.0067 YYZ= -1.5013 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.7867 YYYY= -74.8160 ZZZZ= -36.3355 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0039 ZZZX= 0.0000 ZZZY= 0.0045 XXYY= -14.2832 XXZZ= -7.3964 YYZZ= -17.1819 XXYZ= 0.0014 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.440159313186D+01 E-N=-6.936258948843D+02 KE= 2.371744165494D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 F(19) 0.00000 0.00000 0.00000 0.00000 3 F(19) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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 Analyzing the SCF density Job title: Title Card Required Storage needed: 13452 in NPA, 17653 in NBO ( 6291416 available) Computed number of electrons 12.00000000 does not match expected value of 24. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99996 2 C 1 S Val( 2S) 0.78877 3 C 1 S Ryd( 3S) 0.01800 4 C 1 S Ryd( 4S) 0.00005 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.16214 7 C 1 px Ryd( 3p) 0.00008 8 C 1 px Ryd( 4p) 0.00004 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.21606 11 C 1 py Ryd( 3p) 0.00465 12 C 1 py Ryd( 4p) 0.00024 13 C 1 py Ryd( 5p) 0.00007 14 C 1 pz Val( 2p) 0.46691 15 C 1 pz Ryd( 3p) 0.00418 16 C 1 pz Ryd( 4p) 0.00051 17 C 1 pz Ryd( 5p) 0.00001 18 C 1 dxy Ryd( 3d) 0.00113 19 C 1 dxz Ryd( 3d) 0.00113 20 C 1 dyz Ryd( 3d) 0.00226 21 C 1 dx2y2 Ryd( 3d) 0.00109 22 C 1 dz2 Ryd( 3d) 0.00174 23 F 2 S Cor( 1S) 0.99996 24 F 2 S Val( 2S) 0.93487 25 F 2 S Ryd( 3S) 0.00052 26 F 2 S Ryd( 4S) 0.00002 27 F 2 S Ryd( 5S) 0.00000 28 F 2 px Val( 2p) 0.91734 29 F 2 px Ryd( 3p) 0.00004 30 F 2 px Ryd( 4p) 0.00001 31 F 2 px Ryd( 5p) 0.00000 32 F 2 py Val( 2p) 0.88657 33 F 2 py Ryd( 3p) 0.00017 34 F 2 py Ryd( 4p) 0.00005 35 F 2 py Ryd( 5p) 0.00003 36 F 2 pz Val( 2p) 0.92371 37 F 2 pz Ryd( 3p) 0.00031 38 F 2 pz Ryd( 4p) 0.00005 39 F 2 pz Ryd( 5p) 0.00002 40 F 2 dxy Ryd( 3d) 0.00028 41 F 2 dxz Ryd( 3d) 0.00014 42 F 2 dyz Ryd( 3d) 0.00082 43 F 2 dx2y2 Ryd( 3d) 0.00044 44 F 2 dz2 Ryd( 3d) 0.00026 45 F 3 S Cor( 1S) 0.99996 46 F 3 S Val( 2S) 0.93473 47 F 3 S Ryd( 3S) 0.00052 48 F 3 S Ryd( 4S) 0.00002 49 F 3 S Ryd( 5S) 0.00000 50 F 3 px Val( 2p) 0.91720 51 F 3 px Ryd( 3p) 0.00004 52 F 3 px Ryd( 4p) 0.00001 53 F 3 px Ryd( 5p) 0.00000 54 F 3 py Val( 2p) 0.88666 55 F 3 py Ryd( 3p) 0.00017 56 F 3 py Ryd( 4p) 0.00005 57 F 3 py Ryd( 5p) 0.00003 58 F 3 pz Val( 2p) 0.92365 59 F 3 pz Ryd( 3p) 0.00031 60 F 3 pz Ryd( 4p) 0.00005 61 F 3 pz Ryd( 5p) 0.00002 62 F 3 dxy Ryd( 3d) 0.00028 63 F 3 dxz Ryd( 3d) 0.00014 64 F 3 dyz Ryd( 3d) 0.00083 65 F 3 dx2y2 Ryd( 3d) 0.00044 66 F 3 dz2 Ryd( 3d) 0.00026 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on F 2 1 low occupancy (<1.9990e) core orbital found on F 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 3.33097 0.99996 1.63387 0.03519 2.66903 F 2 4.33439 0.99996 3.66249 0.00316 4.66561 F 3 4.33464 0.99996 3.66224 0.00316 4.66536 ======================================================================= * Total * 12.00000 2.99988 8.95860 0.04151 12.00000 Natural Population -------------------------------------------------------- Core 2.99988 ( 49.9981% of 6) Valence 8.95860 (149.3100% of 6) Natural Minimal Basis 11.95849 ( 99.6541% of 12) Natural Rydberg Basis 0.04151 ( 0.3459% of 12) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.79)2p( 0.85)3S( 0.02)3p( 0.01)3d( 0.01) F 2 [core]2S( 0.93)2p( 2.73) F 3 [core]2S( 0.93)2p( 2.73) 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 5.99282 6.00718 3 0 0 3 6 9 0.26 2(2) 1.90 5.99282 6.00718 3 0 0 3 6 9 0.26 3(1) 1.80 5.99282 6.00718 3 0 0 3 6 9 0.26 4(2) 1.80 5.99282 6.00718 3 0 0 3 6 9 0.26 5(1) 1.70 5.99282 6.00718 3 0 0 3 6 9 0.26 6(2) 1.70 5.99282 6.00718 3 0 0 3 6 9 0.26 7(1) 1.60 5.99282 6.00718 3 0 0 3 6 9 0.26 8(2) 1.60 5.99282 6.00718 3 0 0 3 6 9 0.26 9(1) 1.50 5.99282 6.00718 3 0 0 3 6 9 0.26 10(2) 1.50 5.99282 6.00718 3 0 0 3 6 9 0.26 11(1) 1.90 5.99282 6.00718 3 0 0 3 6 9 0.26 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on F 2 1 low occupancy (<1.9990e) core orbital found on F 3 -------------------------------------------------------- Core 2.99988 ( 49.998% of 6) Valence Lewis 2.99294 ( 49.882% of 6) ================== ============================ Total Lewis 5.99282 ( 49.940% of 12) ----------------------------------------------------- Valence non-Lewis 5.99253 ( 49.938% of 12) Rydberg non-Lewis 0.01464 ( 0.122% of 12) ================== ============================ Total non-Lewis 6.00718 ( 50.060% of 12) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99996) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (0.99996) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99996) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99859) LP ( 1) C 1 s( 71.56%)p 0.40( 28.38%)d 0.00( 0.06%) 0.0000 0.8452 -0.0356 -0.0011 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.5302 -0.0497 0.0152 -0.0005 0.0000 0.0000 0.0000 0.0128 -0.0218 5. (0.27497) LP*( 2) C 1 s( 31.90%)p 2.13( 67.86%)d 0.01( 0.24%) 0.0000 0.5237 0.2115 0.0062 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 -0.0001 0.0000 -0.8226 -0.0403 0.0166 -0.0004 0.0000 0.0000 0.0000 -0.0280 0.0400 6. (0.21971) LP*( 3) C 1 s( 0.00%)p 1.00( 99.29%)d 0.01( 0.71%) 0.0000 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9916 -0.0982 0.0074 -0.0007 -0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0841 0.0000 0.0000 7. (0.16338) LP*( 4) C 1 s( 0.00%)p 1.00( 99.31%)d 0.01( 0.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9962 -0.0225 -0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0830 0.0000 0.0000 0.0000 8. (0.99718) LP ( 1) F 2 s( 72.75%)p 0.37( 27.24%)d 0.00( 0.01%) 0.0000 0.8529 -0.0029 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.4236 -0.0022 -0.0031 0.0034 -0.3050 0.0018 0.0024 -0.0023 0.0000 0.0000 0.0070 0.0056 -0.0002 9. (0.98077) LP*( 2) F 2 s( 0.03%)p99.99( 99.94%)d 1.31( 0.03%) 0.0000 0.0160 -0.0004 -0.0012 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.6051 -0.0009 -0.0034 0.0005 -0.7958 -0.0033 -0.0015 -0.0008 0.0000 0.0000 0.0049 -0.0093 -0.0150 10. (0.91776) LP*( 3) F 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0030 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 0.0122 0.0000 0.0000 0.0000 11. (0.76882) LP*( 4) F 2 s( 27.22%)p 2.67( 72.65%)d 0.00( 0.13%) 0.0000 0.5216 0.0061 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.6733 0.0062 0.0044 0.0033 0.5225 -0.0030 -0.0050 -0.0021 0.0000 0.0000 -0.0304 -0.0202 0.0000 12. (0.99717) LP ( 1) F 3 s( 72.69%)p 0.38( 27.30%)d 0.00( 0.01%) 0.0000 0.8526 -0.0029 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4237 0.0022 0.0031 -0.0034 -0.3057 0.0018 0.0024 -0.0023 0.0000 0.0000 -0.0070 0.0056 -0.0003 13. (0.98070) LP*( 2) F 3 s( 0.02%)p99.99( 99.94%)d 1.37( 0.03%) 0.0000 0.0157 -0.0004 -0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 0.6055 0.0009 0.0034 -0.0005 -0.7954 -0.0033 -0.0015 -0.0008 0.0000 0.0000 -0.0049 -0.0094 -0.0151 14. (0.91763) LP*( 3) F 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0030 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0172 0.0123 0.0000 0.0000 0.0000 15. (0.76879) LP*( 4) F 3 s( 27.27%)p 2.66( 72.59%)d 0.00( 0.13%) 0.0000 0.5222 0.0061 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.6729 -0.0062 -0.0045 -0.0033 0.5226 -0.0030 -0.0051 -0.0021 0.0000 0.0000 0.0304 -0.0202 0.0000 16. (0.00592) RY*( 1) C 1 s( 75.90%)p 0.12( 9.36%)d 0.19( 14.74%) 0.0000 -0.0814 0.8638 -0.0787 0.0031 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0013 -0.0004 0.0000 0.1708 -0.1815 -0.1761 -0.0229 0.0000 0.0000 0.0002 -0.2675 -0.2754 17. (0.00307) RY*( 2) C 1 s( 0.00%)p 1.00( 89.94%)d 0.11( 10.06%) 0.0000 0.0001 0.0011 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.1142 0.9017 0.2624 -0.0664 0.0001 0.0021 0.0001 0.0000 0.0000 0.0000 -0.3172 -0.0013 -0.0015 18. (0.00177) RY*( 3) C 1 s( 1.22%)p50.35( 61.51%)d30.51( 37.27%) 0.0000 -0.0550 0.0815 0.0257 0.0434 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0028 0.0008 0.0000 0.0316 -0.7784 -0.0746 -0.0507 0.0000 0.0000 -0.0002 0.3998 0.4614 19. (0.00113) RY*( 4) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0013 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0004 0.0000 0.0000 0.0000 20. (0.00052) RY*( 5) C 1 s( 0.00%)p 1.00( 22.62%)d 3.42( 77.38%) 0.0000 0.0000 0.0002 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0482 0.2796 0.2050 0.3220 0.0000 0.0006 -0.0002 0.0002 0.0000 0.0000 0.8797 -0.0001 -0.0005 21. (0.00000) RY*( 6) C 1 s( 99.72%)p 0.00( 0.05%)d 0.00( 0.23%) 22. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 23. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 89.62%)d 0.12( 10.38%) 24. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00001) RY*(11) C 1 s( 3.34%)p28.93( 96.65%)d 0.00( 0.01%) 27. (0.00000) RY*(12) C 1 s( 0.06%)p99.99( 99.90%)d 0.79( 0.05%) 28. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.69%)d99.99( 99.31%) 30. (0.00000) RY*(15) C 1 s( 99.81%)p 0.00( 0.12%)d 0.00( 0.06%) 31. (0.00000) RY*(16) C 1 s( 11.32%)p 1.91( 21.62%)d 5.92( 67.06%) 32. (0.00000) RY*(17) C 1 s( 5.16%)p 2.82( 14.56%)d15.57( 80.28%) 33. (0.00079) RY*( 1) F 2 s( 56.34%)p 0.64( 36.03%)d 0.14( 7.63%) 0.0000 0.0008 0.7502 0.0239 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0974 0.0092 0.0453 0.0023 0.5898 -0.0207 -0.0180 0.0000 0.0000 0.2046 -0.0355 -0.1822 34. (0.00024) RY*( 2) F 2 s( 18.00%)p 4.09( 73.65%)d 0.46( 8.35%) 0.0000 -0.0005 0.3888 -0.1697 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0026 -0.7287 0.2186 0.0986 -0.0038 -0.2514 0.2494 -0.1503 0.0000 0.0000 -0.1238 0.1093 0.2371 35. (0.00004) RY*( 3) F 2 s( 0.00%)p 1.00( 73.67%)d 0.36( 26.33%) 36. (0.00002) RY*( 4) F 2 s( 28.08%)p 1.68( 47.22%)d 0.88( 24.70%) 37. (0.00000) RY*( 5) F 2 s( 50.91%)p 0.00( 0.25%)d 0.96( 48.84%) 38. (0.00000) RY*( 6) F 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 39. (0.00000) RY*( 7) F 2 s( 10.18%)p 7.99( 81.30%)d 0.84( 8.52%) 40. (0.00000) RY*( 8) F 2 s( 3.76%)p24.95( 93.90%)d 0.62( 2.33%) 41. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 42. (0.00000) RY*(10) F 2 s( 21.70%)p 3.42( 74.21%)d 0.19( 4.09%) 43. (0.00000) RY*(11) F 2 s( 6.13%)p14.60( 89.58%)d 0.70( 4.29%) 44. (0.00000) RY*(12) F 2 s( 2.37%)p40.63( 96.20%)d 0.61( 1.43%) 45. (0.00000) RY*(13) F 2 s( 0.00%)p 1.00( 26.13%)d 2.83( 73.87%) 46. (0.00000) RY*(14) F 2 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 47. (0.00000) RY*(15) F 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 48. (0.00000) RY*(16) F 2 s( 0.08%)p18.24( 1.45%)d99.99( 98.47%) 49. (0.00000) RY*(17) F 2 s( 2.46%)p 2.59( 6.37%)d37.11( 91.17%) 50. (0.00079) RY*( 1) F 3 s( 56.27%)p 0.64( 36.09%)d 0.14( 7.64%) 0.0000 0.0008 0.7498 0.0236 0.0020 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0992 -0.0096 -0.0451 0.0023 0.5900 -0.0213 -0.0179 0.0000 0.0000 -0.2042 -0.0361 -0.1827 51. (0.00024) RY*( 2) F 3 s( 18.08%)p 4.07( 73.58%)d 0.46( 8.34%) 0.0000 -0.0005 0.3900 -0.1694 0.0004 0.0000 0.0000 0.0000 0.0000 0.0026 0.7283 -0.2205 -0.0981 -0.0039 -0.2503 0.2483 -0.1509 0.0000 0.0000 0.1236 0.1093 0.2370 52. (0.00004) RY*( 3) F 3 s( 0.00%)p 1.00( 73.67%)d 0.36( 26.33%) 53. (0.00002) RY*( 4) F 3 s( 28.03%)p 1.68( 47.21%)d 0.88( 24.76%) 54. (0.00000) RY*( 5) F 3 s( 51.00%)p 0.00( 0.25%)d 0.96( 48.75%) 55. (0.00000) RY*( 6) F 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 56. (0.00000) RY*( 7) F 3 s( 10.24%)p 7.93( 81.17%)d 0.84( 8.59%) 57. (0.00000) RY*( 8) F 3 s( 3.71%)p25.31( 93.97%)d 0.62( 2.31%) 58. (0.00000) RY*( 9) F 3 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.55%) 59. (0.00000) RY*(10) F 3 s( 21.68%)p 3.42( 74.23%)d 0.19( 4.08%) 60. (0.00000) RY*(11) F 3 s( 6.06%)p14.79( 89.66%)d 0.70( 4.27%) 61. (0.00000) RY*(12) F 3 s( 2.39%)p40.31( 96.16%)d 0.61( 1.45%) 62. (0.00000) RY*(13) F 3 s( 0.00%)p 1.00( 26.13%)d 2.83( 73.87%) 63. (0.00000) RY*(14) F 3 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 64. (0.00000) RY*(15) F 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 65. (0.00000) RY*(16) F 3 s( 0.08%)p18.27( 1.45%)d99.99( 98.47%) 66. (0.00000) RY*(17) F 3 s( 2.46%)p 2.59( 6.38%)d37.02( 91.16%) 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 ======================================================================================== 4. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 5. LP*( 2) C 1 -- -- 180.0 0.0 -- -- -- -- 6. LP*( 3) C 1 -- -- 90.0 270.0 -- -- -- -- 7. LP*( 4) C 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 1) F 2 -- -- 125.7 90.0 -- -- -- -- 9. LP*( 2) F 2 -- -- 142.8 270.0 -- -- -- -- 10. LP*( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 11. LP*( 4) F 2 -- -- 52.1 270.0 -- -- -- -- 12. LP ( 1) F 3 -- -- 125.8 270.0 -- -- -- -- 13. LP*( 2) F 3 -- -- 142.7 90.0 -- -- -- -- 14. LP*( 3) F 3 -- -- 90.0 0.0 -- -- -- -- 15. LP*( 4) F 3 -- -- 52.1 90.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99996 4. LP ( 1) C 1 0.99859 5. LP*( 2) C 1 0.27497 6. LP*( 3) C 1 0.21971 7. LP*( 4) C 1 0.16338 16. RY*( 1) C 1 0.00592 17. RY*( 2) C 1 0.00307 18. RY*( 3) C 1 0.00177 19. RY*( 4) C 1 0.00113 20. RY*( 5) C 1 0.00052 21. RY*( 6) C 1 0.00000 22. RY*( 7) C 1 0.00000 23. RY*( 8) C 1 0.00000 24. RY*( 9) C 1 0.00000 25. RY*( 10) C 1 0.00000 26. RY*( 11) C 1 0.00001 27. RY*( 12) C 1 0.00000 28. RY*( 13) C 1 0.00000 29. RY*( 14) C 1 0.00000 30. RY*( 15) C 1 0.00000 31. RY*( 16) C 1 0.00000 32. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 1.99855 ( 74.8792%) Valence non-Lewis 0.65806 ( 24.6554%) Rydberg non-Lewis 0.01242 ( 0.4654%) ------------------------------- Total unit 1 2.66903 (100.0000%) Charge unit 1 3.33097 Molecular unit 2 (F) 2. CR ( 1) F 2 0.99996 8. LP ( 1) F 2 0.99718 9. LP*( 2) F 2 0.98077 10. LP*( 3) F 2 0.91776 11. LP*( 4) F 2 0.76882 33. RY*( 1) F 2 0.00079 34. RY*( 2) F 2 0.00024 35. RY*( 3) F 2 0.00004 36. RY*( 4) F 2 0.00002 37. RY*( 5) F 2 0.00000 38. RY*( 6) F 2 0.00000 39. RY*( 7) F 2 0.00000 40. RY*( 8) F 2 0.00000 41. RY*( 9) F 2 0.00000 42. RY*( 10) F 2 0.00000 43. RY*( 11) F 2 0.00000 44. RY*( 12) F 2 0.00000 45. RY*( 13) F 2 0.00000 46. RY*( 14) F 2 0.00000 47. RY*( 15) F 2 0.00000 48. RY*( 16) F 2 0.00000 49. RY*( 17) F 2 0.00000 ------------------------------- Total Lewis 1.99714 ( 42.8056%) Valence non-Lewis 2.66736 ( 57.1706%) Rydberg non-Lewis 0.00111 ( 0.0237%) ------------------------------- Total unit 2 4.66561 (100.0000%) Charge unit 2 4.33439 Molecular unit 3 (F) 3. CR ( 1) F 3 0.99996 12. LP ( 1) F 3 0.99717 13. LP*( 2) F 3 0.98070 14. LP*( 3) F 3 0.91763 15. LP*( 4) F 3 0.76879 50. RY*( 1) F 3 0.00079 51. RY*( 2) F 3 0.00024 52. RY*( 3) F 3 0.00004 53. RY*( 4) F 3 0.00002 54. RY*( 5) F 3 0.00000 55. RY*( 6) F 3 0.00000 56. RY*( 7) F 3 0.00000 57. RY*( 8) F 3 0.00000 58. RY*( 9) F 3 0.00000 59. RY*( 10) F 3 0.00000 60. RY*( 11) F 3 0.00000 61. RY*( 12) F 3 0.00000 62. RY*( 13) F 3 0.00000 63. RY*( 14) F 3 0.00000 64. RY*( 15) F 3 0.00000 65. RY*( 16) F 3 0.00000 66. RY*( 17) F 3 0.00000 ------------------------------- Total Lewis 1.99713 ( 42.8077%) Valence non-Lewis 2.66712 ( 57.1685%) Rydberg non-Lewis 0.00111 ( 0.0238%) ------------------------------- Total unit 3 4.66536 (100.0000%) Charge unit 3 4.33464 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000335545 -0.000228285 2 9 0.000000000 -0.000435994 0.000243688 3 9 0.000000000 0.000100449 -0.000015402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435994 RMS 0.000217181 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 2 IXYZ=2 IStep= 1. Standard basis: 6-311++G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 108 primitive gaussians, 69 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 64.4480604382 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file: 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(ROB+HF-LYP) = -237.774335541 A.U. after 7 cycles Convg = 0.8591D-08 -V/T = 2.0025 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.76987 -24.76953 -10.39152 -1.35636 -1.28015 Alpha occ. eigenvalues -- -0.72469 -0.62046 -0.57255 -0.56562 -0.49679 Alpha occ. eigenvalues -- -0.46978 -0.32422 Alpha virt. eigenvalues -- -0.10715 0.02157 0.04007 0.05610 0.05850 Alpha virt. eigenvalues -- 0.18524 0.19343 0.20390 0.22915 0.23416 Alpha virt. eigenvalues -- 0.24264 0.24530 0.30079 0.31242 0.38365 Alpha virt. eigenvalues -- 0.50492 0.51173 0.61632 0.77051 1.10443 Alpha virt. eigenvalues -- 1.17799 1.19647 1.19860 1.23812 1.37704 Alpha virt. eigenvalues -- 1.38481 1.39426 1.44405 1.62677 1.74062 Alpha virt. eigenvalues -- 1.81067 1.92141 2.55424 2.73585 2.92672 Alpha virt. eigenvalues -- 3.68840 3.69725 3.70657 3.71389 3.75668 Alpha virt. eigenvalues -- 3.91673 3.98091 4.16695 4.39738 4.83746 Alpha virt. eigenvalues -- 6.18679 6.18957 6.19414 6.27020 6.34465 Alpha virt. eigenvalues -- 6.67498 23.43764 66.65049 66.66715 Electronic spatial extent (au): = 115.0527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0044 Z= -0.5152 Tot= 0.5152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5488 YY= -16.4060 ZZ= -17.5551 XY= 0.0000 XZ= 0.0000 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6212 YY= -0.2361 ZZ= -1.3851 XY= 0.0000 XZ= 0.0000 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0258 ZZZ= -8.7898 XYY= 0.0000 XXY= 0.0069 XXZ= -1.7113 XZZ= 0.0000 YZZ= 0.0067 YYZ= -1.5027 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.7868 YYYY= -74.6859 ZZZZ= -36.3472 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0039 ZZZX= 0.0000 ZZZY= -0.0045 XXYY= -14.2613 XXZZ= -7.3979 YYZZ= -17.1611 XXYZ= -0.0014 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.444806043815D+01 E-N=-6.937196732056D+02 KE= 2.371782569675D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 F(19) 0.00000 0.00000 0.00000 0.00000 3 F(19) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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 Analyzing the SCF density Job title: Title Card Required Storage needed: 13452 in NPA, 17653 in NBO ( 6291416 available) Computed number of electrons 12.00000000 does not match expected value of 24. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99996 2 C 1 S Val( 2S) 0.78841 3 C 1 S Ryd( 3S) 0.01802 4 C 1 S Ryd( 4S) 0.00005 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.16228 7 C 1 px Ryd( 3p) 0.00008 8 C 1 px Ryd( 4p) 0.00004 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.21619 11 C 1 py Ryd( 3p) 0.00466 12 C 1 py Ryd( 4p) 0.00025 13 C 1 py Ryd( 5p) 0.00007 14 C 1 pz Val( 2p) 0.46723 15 C 1 pz Ryd( 3p) 0.00419 16 C 1 pz Ryd( 4p) 0.00051 17 C 1 pz Ryd( 5p) 0.00001 18 C 1 dxy Ryd( 3d) 0.00114 19 C 1 dxz Ryd( 3d) 0.00113 20 C 1 dyz Ryd( 3d) 0.00226 21 C 1 dx2y2 Ryd( 3d) 0.00109 22 C 1 dz2 Ryd( 3d) 0.00175 23 F 2 S Cor( 1S) 0.99996 24 F 2 S Val( 2S) 0.93458 25 F 2 S Ryd( 3S) 0.00052 26 F 2 S Ryd( 4S) 0.00002 27 F 2 S Ryd( 5S) 0.00000 28 F 2 px Val( 2p) 0.91713 29 F 2 px Ryd( 3p) 0.00004 30 F 2 px Ryd( 4p) 0.00001 31 F 2 px Ryd( 5p) 0.00000 32 F 2 py Val( 2p) 0.88685 33 F 2 py Ryd( 3p) 0.00018 34 F 2 py Ryd( 4p) 0.00005 35 F 2 py Ryd( 5p) 0.00003 36 F 2 pz Val( 2p) 0.92353 37 F 2 pz Ryd( 3p) 0.00031 38 F 2 pz Ryd( 4p) 0.00005 39 F 2 pz Ryd( 5p) 0.00002 40 F 2 dxy Ryd( 3d) 0.00028 41 F 2 dxz Ryd( 3d) 0.00014 42 F 2 dyz Ryd( 3d) 0.00083 43 F 2 dx2y2 Ryd( 3d) 0.00044 44 F 2 dz2 Ryd( 3d) 0.00026 45 F 3 S Cor( 1S) 0.99996 46 F 3 S Val( 2S) 0.93472 47 F 3 S Ryd( 3S) 0.00052 48 F 3 S Ryd( 4S) 0.00002 49 F 3 S Ryd( 5S) 0.00000 50 F 3 px Val( 2p) 0.91726 51 F 3 px Ryd( 3p) 0.00004 52 F 3 px Ryd( 4p) 0.00001 53 F 3 px Ryd( 5p) 0.00000 54 F 3 py Val( 2p) 0.88677 55 F 3 py Ryd( 3p) 0.00018 56 F 3 py Ryd( 4p) 0.00005 57 F 3 py Ryd( 5p) 0.00003 58 F 3 pz Val( 2p) 0.92359 59 F 3 pz Ryd( 3p) 0.00031 60 F 3 pz Ryd( 4p) 0.00005 61 F 3 pz Ryd( 5p) 0.00002 62 F 3 dxy Ryd( 3d) 0.00028 63 F 3 dxz Ryd( 3d) 0.00014 64 F 3 dyz Ryd( 3d) 0.00083 65 F 3 dx2y2 Ryd( 3d) 0.00044 66 F 3 dz2 Ryd( 3d) 0.00026 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on F 2 1 low occupancy (<1.9990e) core orbital found on F 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 3.33069 0.99996 1.63410 0.03525 2.66931 F 2 4.33478 0.99996 3.66209 0.00317 4.66522 F 3 4.33453 0.99996 3.66234 0.00317 4.66547 ======================================================================= * Total * 12.00000 2.99988 8.95853 0.04159 12.00000 Natural Population -------------------------------------------------------- Core 2.99988 ( 49.9981% of 6) Valence 8.95853 (149.3088% of 6) Natural Minimal Basis 11.95841 ( 99.6534% of 12) Natural Rydberg Basis 0.04159 ( 0.3466% of 12) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.79)2p( 0.85)3S( 0.02)3p( 0.01)3d( 0.01) F 2 [core]2S( 0.93)2p( 2.73) F 3 [core]2S( 0.93)2p( 2.73) 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 5.99281 6.00719 3 0 0 3 6 9 0.26 2(2) 1.90 5.99281 6.00719 3 0 0 3 6 9 0.26 3(1) 1.80 5.99281 6.00719 3 0 0 3 6 9 0.26 4(2) 1.80 5.99281 6.00719 3 0 0 3 6 9 0.26 5(1) 1.70 5.99281 6.00719 3 0 0 3 6 9 0.26 6(2) 1.70 5.99281 6.00719 3 0 0 3 6 9 0.26 7(1) 1.60 5.99281 6.00719 3 0 0 3 6 9 0.26 8(2) 1.60 5.99281 6.00719 3 0 0 3 6 9 0.26 9(1) 1.50 5.99281 6.00719 3 0 0 3 6 9 0.26 10(2) 1.50 5.99281 6.00719 3 0 0 3 6 9 0.26 11(1) 1.90 5.99281 6.00719 3 0 0 3 6 9 0.26 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on F 2 1 low occupancy (<1.9990e) core orbital found on F 3 -------------------------------------------------------- Core 2.99988 ( 49.998% of 6) Valence Lewis 2.99292 ( 49.882% of 6) ================== ============================ Total Lewis 5.99281 ( 49.940% of 12) ----------------------------------------------------- Valence non-Lewis 5.99252 ( 49.938% of 12) Rydberg non-Lewis 0.01467 ( 0.122% of 12) ================== ============================ Total non-Lewis 6.00719 ( 50.060% of 12) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99996) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (0.99996) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99996) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99858) LP ( 1) C 1 s( 71.51%)p 0.40( 28.42%)d 0.00( 0.06%) 0.0000 0.8449 -0.0356 -0.0011 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.5306 -0.0497 0.0152 -0.0005 0.0000 0.0000 0.0000 0.0128 -0.0219 5. (0.27496) LP*( 2) C 1 s( 31.95%)p 2.12( 67.81%)d 0.01( 0.24%) 0.0000 0.5241 0.2116 0.0062 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0001 0.0000 -0.8223 -0.0404 0.0167 -0.0004 0.0000 0.0000 0.0000 -0.0280 0.0400 6. (0.21983) LP*( 3) C 1 s( 0.00%)p 1.00( 99.29%)d 0.01( 0.71%) 0.0000 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.9916 0.0983 -0.0073 0.0007 -0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0841 0.0000 0.0000 7. (0.16352) LP*( 4) C 1 s( 0.00%)p 1.00( 99.31%)d 0.01( 0.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9962 -0.0225 -0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0831 0.0000 0.0000 0.0000 8. (0.99717) LP ( 1) F 2 s( 72.63%)p 0.38( 27.36%)d 0.00( 0.01%) 0.0000 0.8522 -0.0029 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.4244 -0.0022 -0.0031 0.0034 -0.3056 0.0018 0.0024 -0.0023 0.0000 0.0000 0.0070 0.0056 -0.0003 9. (0.98070) LP*( 2) F 2 s( 0.03%)p99.99( 99.94%)d 1.23( 0.03%) 0.0000 0.0166 -0.0004 -0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.6058 -0.0009 -0.0034 0.0005 -0.7952 -0.0033 -0.0015 -0.0008 0.0000 0.0000 0.0048 -0.0094 -0.0151 10. (0.91756) LP*( 3) F 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0031 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 0.0123 0.0000 0.0000 0.0000 11. (0.76872) LP*( 4) F 2 s( 27.33%)p 2.65( 72.54%)d 0.00( 0.13%) 0.0000 0.5227 0.0061 0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.6721 0.0062 0.0045 0.0033 0.5230 -0.0030 -0.0051 -0.0021 0.0000 0.0000 -0.0305 -0.0202 0.0001 12. (0.99718) LP ( 1) F 3 s( 72.69%)p 0.38( 27.30%)d 0.00( 0.01%) 0.0000 0.8526 -0.0029 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4243 0.0022 0.0031 -0.0034 -0.3048 0.0018 0.0024 -0.0023 0.0000 0.0000 -0.0070 0.0056 -0.0002 13. (0.98078) LP*( 2) F 3 s( 0.03%)p99.99( 99.94%)d 1.18( 0.03%) 0.0000 0.0169 -0.0004 -0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 0.6054 0.0009 0.0034 -0.0005 -0.7955 -0.0033 -0.0015 -0.0008 0.0000 0.0000 -0.0048 -0.0093 -0.0151 14. (0.91769) LP*( 3) F 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0031 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0172 0.0123 0.0000 0.0000 0.0000 15. (0.76875) LP*( 4) F 3 s( 27.27%)p 2.66( 72.60%)d 0.00( 0.13%) 0.0000 0.5222 0.0061 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.6726 -0.0062 -0.0045 -0.0033 0.5230 -0.0030 -0.0051 -0.0021 0.0000 0.0000 0.0304 -0.0202 0.0000 16. (0.00593) RY*( 1) C 1 s( 75.89%)p 0.12( 9.38%)d 0.19( 14.73%) 0.0000 -0.0815 0.8638 -0.0787 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0013 0.0004 0.0000 0.1708 -0.1816 -0.1763 -0.0229 0.0000 0.0000 -0.0002 -0.2673 -0.2754 17. (0.00307) RY*( 2) C 1 s( 0.00%)p 1.00( 89.93%)d 0.11( 10.07%) 0.0000 0.0001 0.0011 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.1143 -0.9015 -0.2627 0.0666 0.0001 0.0021 0.0001 0.0000 0.0000 0.0000 0.3174 -0.0013 -0.0016 18. (0.00177) RY*( 3) C 1 s( 1.22%)p50.25( 61.50%)d30.45( 37.27%) 0.0000 -0.0551 0.0814 0.0262 0.0435 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0028 -0.0008 0.0000 0.0317 -0.7784 -0.0742 -0.0507 0.0000 0.0000 0.0002 0.3994 0.4617 19. (0.00114) RY*( 4) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 20. (0.00052) RY*( 5) C 1 s( 0.00%)p 1.00( 22.67%)d 3.41( 77.33%) 0.0000 0.0000 0.0002 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0481 -0.2797 -0.2052 -0.3226 0.0000 0.0005 -0.0002 0.0002 0.0000 0.0000 -0.8794 -0.0001 -0.0005 21. (0.00000) RY*( 6) C 1 s( 99.72%)p 0.00( 0.05%)d 0.00( 0.23%) 22. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 23. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 89.58%)d 0.12( 10.42%) 24. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00001) RY*(11) C 1 s( 3.34%)p28.90( 96.65%)d 0.00( 0.01%) 27. (0.00000) RY*(12) C 1 s( 0.06%)p99.99( 99.90%)d 0.79( 0.05%) 28. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.69%)d99.99( 99.31%) 30. (0.00000) RY*(15) C 1 s( 99.81%)p 0.00( 0.12%)d 0.00( 0.06%) 31. (0.00000) RY*(16) C 1 s( 11.32%)p 1.91( 21.59%)d 5.93( 67.10%) 32. (0.00000) RY*(17) C 1 s( 5.16%)p 2.83( 14.59%)d15.55( 80.25%) 33. (0.00079) RY*( 1) F 2 s( 56.22%)p 0.64( 36.13%)d 0.14( 7.65%) 0.0000 0.0008 0.7494 0.0239 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0001 0.1016 0.0098 0.0446 0.0023 0.5900 -0.0226 -0.0177 0.0000 0.0000 0.2038 -0.0367 -0.1833 34. (0.00024) RY*( 2) F 2 s( 18.28%)p 4.02( 73.43%)d 0.45( 8.29%) 0.0000 -0.0005 0.3923 -0.1700 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0026 -0.7280 0.2198 0.0986 -0.0038 -0.2496 0.2473 -0.1513 0.0000 0.0000 -0.1229 0.1088 0.2365 35. (0.00004) RY*( 3) F 2 s( 0.00%)p 1.00( 73.70%)d 0.36( 26.30%) 36. (0.00002) RY*( 4) F 2 s( 28.09%)p 1.68( 47.11%)d 0.88( 24.80%) 37. (0.00000) RY*( 5) F 2 s( 50.91%)p 0.00( 0.24%)d 0.96( 48.84%) 38. (0.00000) RY*( 6) F 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 39. (0.00000) RY*( 7) F 2 s( 10.25%)p 7.92( 81.20%)d 0.83( 8.55%) 40. (0.00000) RY*( 8) F 2 s( 3.70%)p25.39( 94.00%)d 0.62( 2.30%) 41. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 42. (0.00000) RY*(10) F 2 s( 21.61%)p 3.44( 74.30%)d 0.19( 4.09%) 43. (0.00000) RY*(11) F 2 s( 6.00%)p14.97( 89.78%)d 0.70( 4.22%) 44. (0.00000) RY*(12) F 2 s( 2.41%)p39.92( 96.13%)d 0.61( 1.46%) 45. (0.00000) RY*(13) F 2 s( 0.00%)p 1.00( 26.11%)d 2.83( 73.89%) 46. (0.00000) RY*(14) F 2 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 47. (0.00000) RY*(15) F 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 48. (0.00000) RY*(16) F 2 s( 0.08%)p19.21( 1.46%)d99.99( 98.47%) 49. (0.00000) RY*(17) F 2 s( 2.46%)p 2.59( 6.38%)d37.06( 91.16%) 50. (0.00079) RY*( 1) F 3 s( 56.29%)p 0.64( 36.08%)d 0.14( 7.64%) 0.0000 0.0008 0.7498 0.0242 0.0019 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0998 -0.0094 -0.0448 0.0023 0.5898 -0.0219 -0.0178 0.0000 0.0000 -0.2042 -0.0361 -0.1827 51. (0.00024) RY*( 2) F 3 s( 18.19%)p 4.04( 73.51%)d 0.46( 8.30%) 0.0000 -0.0005 0.3911 -0.1703 0.0005 0.0000 0.0000 0.0000 0.0000 0.0026 0.7284 -0.2179 -0.0991 -0.0038 -0.2506 0.2484 -0.1507 0.0000 0.0000 0.1232 0.1088 0.2366 52. (0.00004) RY*( 3) F 3 s( 0.00%)p 1.00( 73.69%)d 0.36( 26.31%) 53. (0.00002) RY*( 4) F 3 s( 28.14%)p 1.67( 47.11%)d 0.88( 24.74%) 54. (0.00000) RY*( 5) F 3 s( 50.83%)p 0.00( 0.24%)d 0.96( 48.93%) 55. (0.00000) RY*( 6) F 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 56. (0.00000) RY*( 7) F 3 s( 10.19%)p 7.98( 81.33%)d 0.83( 8.48%) 57. (0.00000) RY*( 8) F 3 s( 3.75%)p25.03( 93.93%)d 0.62( 2.32%) 58. (0.00000) RY*( 9) F 3 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 59. (0.00000) RY*(10) F 3 s( 21.63%)p 3.43( 74.28%)d 0.19( 4.09%) 60. (0.00000) RY*(11) F 3 s( 6.07%)p14.78( 89.70%)d 0.70( 4.24%) 61. (0.00000) RY*(12) F 3 s( 2.39%)p40.23( 96.17%)d 0.60( 1.44%) 62. (0.00000) RY*(13) F 3 s( 0.00%)p 1.00( 26.12%)d 2.83( 73.88%) 63. (0.00000) RY*(14) F 3 s( 0.00%)p 1.00( 0.80%)d99.99( 99.20%) 64. (0.00000) RY*(15) F 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 65. (0.00000) RY*(16) F 3 s( 0.08%)p19.19( 1.45%)d99.99( 98.47%) 66. (0.00000) RY*(17) F 3 s( 2.45%)p 2.60( 6.37%)d37.16( 91.18%) 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 ======================================================================================== 4. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 5. LP*( 2) C 1 -- -- 180.0 0.0 -- -- -- -- 6. LP*( 3) C 1 -- -- 90.0 90.0 -- -- -- -- 7. LP*( 4) C 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 1) F 2 -- -- 125.7 90.0 -- -- -- -- 9. LP*( 2) F 2 -- -- 142.7 270.0 -- -- -- -- 10. LP*( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 11. LP*( 4) F 2 -- -- 52.1 270.0 -- -- -- -- 12. LP ( 1) F 3 -- -- 125.6 270.0 -- -- -- -- 13. LP*( 2) F 3 -- -- 142.8 90.0 -- -- -- -- 14. LP*( 3) F 3 -- -- 90.0 0.0 -- -- -- -- 15. LP*( 4) F 3 -- -- 52.1 90.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99996 4. LP ( 1) C 1 0.99858 5. LP*( 2) C 1 0.27496 6. LP*( 3) C 1 0.21983 7. LP*( 4) C 1 0.16352 16. RY*( 1) C 1 0.00593 17. RY*( 2) C 1 0.00307 18. RY*( 3) C 1 0.00177 19. RY*( 4) C 1 0.00114 20. RY*( 5) C 1 0.00052 21. RY*( 6) C 1 0.00000 22. RY*( 7) C 1 0.00000 23. RY*( 8) C 1 0.00000 24. RY*( 9) C 1 0.00000 25. RY*( 10) C 1 0.00000 26. RY*( 11) C 1 0.00001 27. RY*( 12) C 1 0.00000 28. RY*( 13) C 1 0.00000 29. RY*( 14) C 1 0.00000 30. RY*( 15) C 1 0.00000 31. RY*( 16) C 1 0.00000 32. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 1.99854 ( 74.8712%) Valence non-Lewis 0.65832 ( 24.6625%) Rydberg non-Lewis 0.01245 ( 0.4662%) ------------------------------- Total unit 1 2.66930 (100.0000%) Charge unit 1 3.33070 Molecular unit 2 (F) 2. CR ( 1) F 2 0.99996 8. LP ( 1) F 2 0.99717 9. LP*( 2) F 2 0.98070 10. LP*( 3) F 2 0.91756 11. LP*( 4) F 2 0.76872 33. RY*( 1) F 2 0.00079 34. RY*( 2) F 2 0.00024 35. RY*( 3) F 2 0.00004 36. RY*( 4) F 2 0.00002 37. RY*( 5) F 2 0.00000 38. RY*( 6) F 2 0.00000 39. RY*( 7) F 2 0.00000 40. RY*( 8) F 2 0.00000 41. RY*( 9) F 2 0.00000 42. RY*( 10) F 2 0.00000 43. RY*( 11) F 2 0.00000 44. RY*( 12) F 2 0.00000 45. RY*( 13) F 2 0.00000 46. RY*( 14) F 2 0.00000 47. RY*( 15) F 2 0.00000 48. RY*( 16) F 2 0.00000 49. RY*( 17) F 2 0.00000 ------------------------------- Total Lewis 1.99713 ( 42.8089%) Valence non-Lewis 2.66698 ( 57.1673%) Rydberg non-Lewis 0.00111 ( 0.0238%) ------------------------------- Total unit 2 4.66522 (100.0000%) Charge unit 2 4.33478 Molecular unit 3 (F) 3. CR ( 1) F 3 0.99996 12. LP ( 1) F 3 0.99718 13. LP*( 2) F 3 0.98078 14. LP*( 3) F 3 0.91769 15. LP*( 4) F 3 0.76875 50. RY*( 1) F 3 0.00079 51. RY*( 2) F 3 0.00024 52. RY*( 3) F 3 0.00004 53. RY*( 4) F 3 0.00002 54. RY*( 5) F 3 0.00000 55. RY*( 6) F 3 0.00000 56. RY*( 7) F 3 0.00000 57. RY*( 8) F 3 0.00000 58. RY*( 9) F 3 0.00000 59. RY*( 10) F 3 0.00000 60. RY*( 11) F 3 0.00000 61. RY*( 12) F 3 0.00000 62. RY*( 13) F 3 0.00000 63. RY*( 14) F 3 0.00000 64. RY*( 15) F 3 0.00000 65. RY*( 16) F 3 0.00000 66. RY*( 17) F 3 0.00000 ------------------------------- Total Lewis 1.99714 ( 42.8068%) Valence non-Lewis 2.66722 ( 57.1694%) Rydberg non-Lewis 0.00111 ( 0.0238%) ------------------------------- Total unit 3 4.66547 (100.0000%) Charge unit 3 4.33453 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000337705 0.000251523 2 9 0.000000000 0.000709618 -0.000256381 3 9 0.000000000 -0.000371913 0.000004858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709618 RMS 0.000313571 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 2 IXYZ=2 IStep= 2. Standard basis: 6-311++G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 108 primitive gaussians, 69 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 64.4350397859 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file: 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(ROB+HF-LYP) = -237.774336032 A.U. after 6 cycles Convg = 0.9499D-08 -V/T = 2.0025 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.76988 -24.76961 -10.39154 -1.35626 -1.28022 Alpha occ. eigenvalues -- -0.72469 -0.62050 -0.57252 -0.56557 -0.49684 Alpha occ. eigenvalues -- -0.46991 -0.32413 Alpha virt. eigenvalues -- -0.10717 0.02154 0.04009 0.05611 0.05850 Alpha virt. eigenvalues -- 0.18536 0.19321 0.20390 0.22913 0.23411 Alpha virt. eigenvalues -- 0.24266 0.24522 0.30076 0.31241 0.38356 Alpha virt. eigenvalues -- 0.50494 0.51175 0.61638 0.77051 1.10443 Alpha virt. eigenvalues -- 1.17788 1.19653 1.19867 1.23817 1.37708 Alpha virt. eigenvalues -- 1.38472 1.39418 1.44407 1.62689 1.74039 Alpha virt. eigenvalues -- 1.81081 1.92103 2.55424 2.73560 2.92687 Alpha virt. eigenvalues -- 3.68837 3.69724 3.70649 3.71383 3.75663 Alpha virt. eigenvalues -- 3.91684 3.98057 4.16690 4.39712 4.83747 Alpha virt. eigenvalues -- 6.18675 6.18941 6.19415 6.27023 6.34393 Alpha virt. eigenvalues -- 6.67533 23.43745 66.65051 66.66701 Electronic spatial extent (au): = 115.1083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0037 Z= -0.5166 Tot= 0.5166 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5494 YY= -16.4065 ZZ= -17.5567 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6215 YY= -0.2356 ZZ= -1.3859 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0079 ZZZ= -8.8065 XYY= 0.0000 XXY= 0.0020 XXZ= -1.7166 XZZ= 0.0000 YZZ= 0.0029 YYZ= -1.5080 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.7887 YYYY= -74.7426 ZZZZ= -36.3424 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0156 ZZZX= 0.0000 ZZZY= -0.0133 XXYY= -14.2715 XXZZ= -7.3972 YYZZ= -17.1706 XXYZ= -0.0049 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.443503978588D+01 E-N=-6.936926400552D+02 KE= 2.371774334021D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 F(19) 0.00000 0.00000 0.00000 0.00000 3 F(19) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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 Analyzing the SCF density Job title: Title Card Required Storage needed: 13452 in NPA, 17653 in NBO ( 6291416 available) Computed number of electrons 12.00000000 does not match expected value of 24. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99996 2 C 1 S Val( 2S) 0.78841 3 C 1 S Ryd( 3S) 0.01803 4 C 1 S Ryd( 4S) 0.00005 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.16226 7 C 1 px Ryd( 3p) 0.00008 8 C 1 px Ryd( 4p) 0.00004 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.21618 11 C 1 py Ryd( 3p) 0.00466 12 C 1 py Ryd( 4p) 0.00025 13 C 1 py Ryd( 5p) 0.00007 14 C 1 pz Val( 2p) 0.46724 15 C 1 pz Ryd( 3p) 0.00419 16 C 1 pz Ryd( 4p) 0.00051 17 C 1 pz Ryd( 5p) 0.00001 18 C 1 dxy Ryd( 3d) 0.00114 19 C 1 dxz Ryd( 3d) 0.00113 20 C 1 dyz Ryd( 3d) 0.00226 21 C 1 dx2y2 Ryd( 3d) 0.00109 22 C 1 dz2 Ryd( 3d) 0.00174 23 F 2 S Cor( 1S) 0.99996 24 F 2 S Val( 2S) 0.93460 25 F 2 S Ryd( 3S) 0.00052 26 F 2 S Ryd( 4S) 0.00002 27 F 2 S Ryd( 5S) 0.00000 28 F 2 px Val( 2p) 0.91715 29 F 2 px Ryd( 3p) 0.00004 30 F 2 px Ryd( 4p) 0.00001 31 F 2 px Ryd( 5p) 0.00000 32 F 2 py Val( 2p) 0.88662 33 F 2 py Ryd( 3p) 0.00018 34 F 2 py Ryd( 4p) 0.00005 35 F 2 py Ryd( 5p) 0.00003 36 F 2 pz Val( 2p) 0.92374 37 F 2 pz Ryd( 3p) 0.00031 38 F 2 pz Ryd( 4p) 0.00005 39 F 2 pz Ryd( 5p) 0.00002 40 F 2 dxy Ryd( 3d) 0.00028 41 F 2 dxz Ryd( 3d) 0.00014 42 F 2 dyz Ryd( 3d) 0.00083 43 F 2 dx2y2 Ryd( 3d) 0.00044 44 F 2 dz2 Ryd( 3d) 0.00026 45 F 3 S Cor( 1S) 0.99996 46 F 3 S Val( 2S) 0.93472 47 F 3 S Ryd( 3S) 0.00052 48 F 3 S Ryd( 4S) 0.00002 49 F 3 S Ryd( 5S) 0.00000 50 F 3 px Val( 2p) 0.91726 51 F 3 px Ryd( 3p) 0.00004 52 F 3 px Ryd( 4p) 0.00001 53 F 3 px Ryd( 5p) 0.00000 54 F 3 py Val( 2p) 0.88670 55 F 3 py Ryd( 3p) 0.00018 56 F 3 py Ryd( 4p) 0.00005 57 F 3 py Ryd( 5p) 0.00003 58 F 3 pz Val( 2p) 0.92364 59 F 3 pz Ryd( 3p) 0.00031 60 F 3 pz Ryd( 4p) 0.00005 61 F 3 pz Ryd( 5p) 0.00002 62 F 3 dxy Ryd( 3d) 0.00028 63 F 3 dxz Ryd( 3d) 0.00014 64 F 3 dyz Ryd( 3d) 0.00083 65 F 3 dx2y2 Ryd( 3d) 0.00044 66 F 3 dz2 Ryd( 3d) 0.00026 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on F 2 1 low occupancy (<1.9990e) core orbital found on F 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 3.33069 0.99996 1.63410 0.03525 2.66931 F 2 4.33475 0.99996 3.66211 0.00317 4.66525 F 3 4.33456 0.99996 3.66231 0.00317 4.66544 ======================================================================= * Total * 12.00000 2.99988 8.95853 0.04159 12.00000 Natural Population -------------------------------------------------------- Core 2.99988 ( 49.9981% of 6) Valence 8.95853 (149.3088% of 6) Natural Minimal Basis 11.95841 ( 99.6534% of 12) Natural Rydberg Basis 0.04159 ( 0.3466% of 12) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.79)2p( 0.85)3S( 0.02)3p( 0.01)3d( 0.01) F 2 [core]2S( 0.93)2p( 2.73) F 3 [core]2S( 0.93)2p( 2.73) 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 5.99281 6.00719 3 0 0 3 6 9 0.26 2(2) 1.90 5.99281 6.00719 3 0 0 3 6 9 0.26 3(1) 1.80 5.99281 6.00719 3 0 0 3 6 9 0.26 4(2) 1.80 5.99281 6.00719 3 0 0 3 6 9 0.26 5(1) 1.70 5.99281 6.00719 3 0 0 3 6 9 0.26 6(2) 1.70 5.99281 6.00719 3 0 0 3 6 9 0.26 7(1) 1.60 5.99281 6.00719 3 0 0 3 6 9 0.26 8(2) 1.60 5.99281 6.00719 3 0 0 3 6 9 0.26 9(1) 1.50 5.99281 6.00719 3 0 0 3 6 9 0.26 10(2) 1.50 5.99281 6.00719 3 0 0 3 6 9 0.26 11(1) 1.90 5.99281 6.00719 3 0 0 3 6 9 0.26 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on F 2 1 low occupancy (<1.9990e) core orbital found on F 3 -------------------------------------------------------- Core 2.99988 ( 49.998% of 6) Valence Lewis 2.99292 ( 49.882% of 6) ================== ============================ Total Lewis 5.99281 ( 49.940% of 12) ----------------------------------------------------- Valence non-Lewis 5.99251 ( 49.938% of 12) Rydberg non-Lewis 0.01468 ( 0.122% of 12) ================== ============================ Total non-Lewis 6.00719 ( 50.060% of 12) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99996) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (0.99996) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99996) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99858) LP ( 1) C 1 s( 71.51%)p 0.40( 28.42%)d 0.00( 0.06%) 0.0000 0.8449 -0.0356 -0.0011 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.5306 -0.0497 0.0152 -0.0005 0.0000 0.0000 0.0000 0.0128 -0.0219 5. (0.27498) LP*( 2) C 1 s( 31.95%)p 2.12( 67.81%)d 0.01( 0.24%) 0.0000 0.5241 0.2116 0.0062 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.8223 -0.0404 0.0167 -0.0003 0.0000 0.0000 0.0000 -0.0280 0.0400 6. (0.21983) LP*( 3) C 1 s( 0.00%)p 1.00( 99.29%)d 0.01( 0.71%) 0.0000 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9916 0.0983 -0.0073 0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0841 -0.0001 -0.0001 7. (0.16351) LP*( 4) C 1 s( 0.00%)p 1.00( 99.31%)d 0.01( 0.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9962 -0.0225 -0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0831 0.0000 0.0000 0.0000 8. (0.99717) LP ( 1) F 2 s( 72.64%)p 0.38( 27.35%)d 0.00( 0.01%) 0.0000 0.8523 -0.0029 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.4245 -0.0022 -0.0031 0.0034 -0.3054 0.0018 0.0024 -0.0023 0.0000 0.0000 0.0070 0.0056 -0.0002 9. (0.98069) LP*( 2) F 2 s( 0.03%)p99.99( 99.94%)d 1.30( 0.03%) 0.0000 0.0161 -0.0004 -0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.6049 -0.0009 -0.0034 0.0005 -0.7959 -0.0033 -0.0015 -0.0008 0.0000 0.0000 0.0049 -0.0094 -0.0151 10. (0.91758) LP*( 3) F 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0030 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 0.0123 0.0000 0.0000 0.0000 11. (0.76873) LP*( 4) F 2 s( 27.32%)p 2.66( 72.55%)d 0.00( 0.13%) 0.0000 0.5226 0.0061 0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.6729 0.0062 0.0045 0.0033 0.5221 -0.0030 -0.0051 -0.0021 0.0000 0.0000 -0.0304 -0.0202 0.0000 12. (0.99717) LP ( 1) F 3 s( 72.69%)p 0.38( 27.30%)d 0.00( 0.01%) 0.0000 0.8526 -0.0029 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4241 0.0022 0.0031 -0.0034 -0.3052 0.0018 0.0024 -0.0023 0.0000 0.0000 -0.0070 0.0056 -0.0002 13. (0.98075) LP*( 2) F 3 s( 0.03%)p99.99( 99.94%)d 1.26( 0.03%) 0.0000 0.0163 -0.0004 -0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 0.6054 0.0009 0.0034 -0.0005 -0.7956 -0.0033 -0.0015 -0.0008 0.0000 0.0000 -0.0049 -0.0093 -0.0151 14. (0.91768) LP*( 3) F 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0031 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0172 0.0123 0.0000 0.0000 0.0000 15. (0.76875) LP*( 4) F 3 s( 27.27%)p 2.66( 72.59%)d 0.00( 0.13%) 0.0000 0.5222 0.0061 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.6728 -0.0062 -0.0045 -0.0033 0.5227 -0.0030 -0.0051 -0.0021 0.0000 0.0000 0.0304 -0.0202 0.0000 16. (0.00594) RY*( 1) C 1 s( 75.91%)p 0.12( 9.35%)d 0.19( 14.74%) 0.0000 -0.0815 0.8639 -0.0786 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0011 0.0004 0.0000 0.1708 -0.1811 -0.1761 -0.0228 0.0000 0.0000 0.0002 -0.2674 -0.2755 17. (0.00307) RY*( 2) C 1 s( 0.00%)p 1.00( 89.93%)d 0.11( 10.07%) 0.0000 0.0001 0.0008 -0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 0.1143 -0.9016 -0.2627 0.0664 0.0001 0.0012 -0.0001 0.0001 0.0000 0.0000 0.3173 -0.0008 -0.0009 18. (0.00177) RY*( 3) C 1 s( 1.23%)p50.09( 61.53%)d30.32( 37.24%) 0.0000 -0.0551 0.0817 0.0259 0.0435 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0018 -0.0006 0.0001 0.0317 -0.7786 -0.0745 -0.0507 0.0000 0.0000 -0.0004 0.3994 0.4615 19. (0.00114) RY*( 4) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 20. (0.00052) RY*( 5) C 1 s( 0.00%)p 1.00( 22.63%)d 3.42( 77.37%) 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0481 -0.2797 -0.2047 -0.3222 0.0000 0.0003 -0.0002 0.0000 0.0000 0.0000 -0.8796 -0.0005 -0.0011 21. (0.00000) RY*( 6) C 1 s( 99.72%)p 0.00( 0.05%)d 0.00( 0.23%) 22. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 23. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 89.61%)d 0.12( 10.39%) 24. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00001) RY*(11) C 1 s( 3.34%)p28.93( 96.65%)d 0.00( 0.01%) 27. (0.00000) RY*(12) C 1 s( 0.06%)p99.99( 99.90%)d 0.79( 0.05%) 28. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.69%)d99.99( 99.31%) 30. (0.00000) RY*(15) C 1 s( 99.81%)p 0.00( 0.12%)d 0.00( 0.06%) 31. (0.00000) RY*(16) C 1 s( 11.31%)p 1.91( 21.59%)d 5.94( 67.11%) 32. (0.00000) RY*(17) C 1 s( 5.16%)p 2.83( 14.58%)d15.57( 80.26%) 33. (0.00079) RY*( 1) F 2 s( 56.26%)p 0.64( 36.10%)d 0.14( 7.64%) 0.0000 0.0008 0.7497 0.0238 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0001 0.1003 0.0098 0.0448 0.0023 0.5899 -0.0221 -0.0178 0.0000 0.0000 0.2042 -0.0363 -0.1827 34. (0.00024) RY*( 2) F 2 s( 18.21%)p 4.04( 73.48%)d 0.46( 8.31%) 0.0000 -0.0005 0.3911 -0.1706 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0026 -0.7277 0.2206 0.0985 -0.0038 -0.2500 0.2480 -0.1512 0.0000 0.0000 -0.1239 0.1088 0.2365 35. (0.00004) RY*( 3) F 2 s( 0.00%)p 1.00( 73.69%)d 0.36( 26.31%) 36. (0.00002) RY*( 4) F 2 s( 28.08%)p 1.68( 47.14%)d 0.88( 24.78%) 37. (0.00000) RY*( 5) F 2 s( 50.95%)p 0.00( 0.25%)d 0.96( 48.81%) 38. (0.00000) RY*( 6) F 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 39. (0.00000) RY*( 7) F 2 s( 10.23%)p 7.94( 81.23%)d 0.84( 8.54%) 40. (0.00000) RY*( 8) F 2 s( 3.71%)p25.32( 93.98%)d 0.62( 2.31%) 41. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 42. (0.00000) RY*(10) F 2 s( 21.64%)p 3.43( 74.29%)d 0.19( 4.08%) 43. (0.00000) RY*(11) F 2 s( 6.02%)p14.92( 89.75%)d 0.70( 4.23%) 44. (0.00000) RY*(12) F 2 s( 2.40%)p40.10( 96.14%)d 0.61( 1.46%) 45. (0.00000) RY*(13) F 2 s( 0.00%)p 1.00( 26.13%)d 2.83( 73.87%) 46. (0.00000) RY*(14) F 2 s( 0.00%)p 1.00( 0.80%)d99.99( 99.20%) 47. (0.00000) RY*(15) F 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 48. (0.00000) RY*(16) F 2 s( 0.08%)p19.02( 1.45%)d99.99( 98.47%) 49. (0.00000) RY*(17) F 2 s( 2.45%)p 2.59( 6.36%)d37.19( 91.19%) 50. (0.00079) RY*( 1) F 3 s( 56.31%)p 0.64( 36.05%)d 0.14( 7.63%) 0.0000 0.0008 0.7500 0.0240 0.0019 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0995 -0.0095 -0.0449 0.0023 0.5897 -0.0217 -0.0179 0.0000 0.0000 -0.2042 -0.0360 -0.1826 51. (0.00024) RY*( 2) F 3 s( 18.14%)p 4.05( 73.54%)d 0.46( 8.32%) 0.0000 -0.0005 0.3902 -0.1708 0.0004 0.0000 0.0000 0.0000 0.0000 0.0026 0.7282 -0.2194 -0.0988 -0.0038 -0.2501 0.2487 -0.1508 0.0000 0.0000 0.1236 0.1089 0.2368 52. (0.00004) RY*( 3) F 3 s( 0.00%)p 1.00( 73.68%)d 0.36( 26.32%) 53. (0.00002) RY*( 4) F 3 s( 28.12%)p 1.68( 47.14%)d 0.88( 24.74%) 54. (0.00000) RY*( 5) F 3 s( 50.81%)p 0.00( 0.24%)d 0.96( 48.95%) 55. (0.00000) RY*( 6) F 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 56. (0.00000) RY*( 7) F 3 s( 10.21%)p 7.96( 81.31%)d 0.83( 8.48%) 57. (0.00000) RY*( 8) F 3 s( 3.75%)p25.06( 93.93%)d 0.62( 2.32%) 58. (0.00000) RY*( 9) F 3 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 59. (0.00000) RY*(10) F 3 s( 21.66%)p 3.43( 74.27%)d 0.19( 4.07%) 60. (0.00000) RY*(11) F 3 s( 6.07%)p14.78( 89.70%)d 0.70( 4.23%) 61. (0.00000) RY*(12) F 3 s( 2.39%)p40.16( 96.16%)d 0.60( 1.45%) 62. (0.00000) RY*(13) F 3 s( 0.00%)p 1.00( 26.12%)d 2.83( 73.88%) 63. (0.00000) RY*(14) F 3 s( 0.00%)p 1.00( 0.80%)d99.99( 99.20%) 64. (0.00000) RY*(15) F 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 65. (0.00000) RY*(16) F 3 s( 0.08%)p18.75( 1.45%)d99.99( 98.47%) 66. (0.00000) RY*(17) F 3 s( 2.47%)p 2.58( 6.36%)d36.92( 91.17%) 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 ======================================================================================== 4. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 5. LP*( 2) C 1 -- -- 180.0 0.0 -- -- -- -- 6. LP*( 3) C 1 -- -- 90.0 90.0 -- -- -- -- 7. LP*( 4) C 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 1) F 2 -- -- 125.7 90.0 -- -- -- -- 9. LP*( 2) F 2 -- -- 142.8 270.0 -- -- -- -- 10. LP*( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 11. LP*( 4) F 2 -- -- 52.2 270.0 -- -- -- -- 12. LP ( 1) F 3 -- -- 125.7 270.0 -- -- -- -- 13. LP*( 2) F 3 -- -- 142.8 90.0 -- -- -- -- 14. LP*( 3) F 3 -- -- 90.0 0.0 -- -- -- -- 15. LP*( 4) F 3 -- -- 52.1 90.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99996 4. LP ( 1) C 1 0.99858 5. LP*( 2) C 1 0.27498 6. LP*( 3) C 1 0.21983 7. LP*( 4) C 1 0.16351 16. RY*( 1) C 1 0.00594 17. RY*( 2) C 1 0.00307 18. RY*( 3) C 1 0.00177 19. RY*( 4) C 1 0.00114 20. RY*( 5) C 1 0.00052 21. RY*( 6) C 1 0.00000 22. RY*( 7) C 1 0.00000 23. RY*( 8) C 1 0.00000 24. RY*( 9) C 1 0.00000 25. RY*( 10) C 1 0.00000 26. RY*( 11) C 1 0.00001 27. RY*( 12) C 1 0.00000 28. RY*( 13) C 1 0.00000 29. RY*( 14) C 1 0.00000 30. RY*( 15) C 1 0.00000 31. RY*( 16) C 1 0.00000 32. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 1.99854 ( 74.8711%) Valence non-Lewis 0.65832 ( 24.6625%) Rydberg non-Lewis 0.01245 ( 0.4664%) ------------------------------- Total unit 1 2.66931 (100.0000%) Charge unit 1 3.33069 Molecular unit 2 (F) 2. CR ( 1) F 2 0.99996 8. LP ( 1) F 2 0.99717 9. LP*( 2) F 2 0.98069 10. LP*( 3) F 2 0.91758 11. LP*( 4) F 2 0.76873 33. RY*( 1) F 2 0.00079 34. RY*( 2) F 2 0.00024 35. RY*( 3) F 2 0.00004 36. RY*( 4) F 2 0.00002 37. RY*( 5) F 2 0.00000 38. RY*( 6) F 2 0.00000 39. RY*( 7) F 2 0.00000 40. RY*( 8) F 2 0.00000 41. RY*( 9) F 2 0.00000 42. RY*( 10) F 2 0.00000 43. RY*( 11) F 2 0.00000 44. RY*( 12) F 2 0.00000 45. RY*( 13) F 2 0.00000 46. RY*( 14) F 2 0.00000 47. RY*( 15) F 2 0.00000 48. RY*( 16) F 2 0.00000 49. RY*( 17) F 2 0.00000 ------------------------------- Total Lewis 1.99713 ( 42.8087%) Valence non-Lewis 2.66700 ( 57.1675%) Rydberg non-Lewis 0.00111 ( 0.0238%) ------------------------------- Total unit 2 4.66525 (100.0000%) Charge unit 2 4.33475 Molecular unit 3 (F) 3. CR ( 1) F 3 0.99996 12. LP ( 1) F 3 0.99717 13. LP*( 2) F 3 0.98075 14. LP*( 3) F 3 0.91768 15. LP*( 4) F 3 0.76875 50. RY*( 1) F 3 0.00079 51. RY*( 2) F 3 0.00024 52. RY*( 3) F 3 0.00004 53. RY*( 4) F 3 0.00002 54. RY*( 5) F 3 0.00000 55. RY*( 6) F 3 0.00000 56. RY*( 7) F 3 0.00000 57. RY*( 8) F 3 0.00000 58. RY*( 9) F 3 0.00000 59. RY*( 10) F 3 0.00000 60. RY*( 11) F 3 0.00000 61. RY*( 12) F 3 0.00000 62. RY*( 13) F 3 0.00000 63. RY*( 14) F 3 0.00000 64. RY*( 15) F 3 0.00000 65. RY*( 16) F 3 0.00000 66. RY*( 17) F 3 0.00000 ------------------------------- Total Lewis 1.99714 ( 42.8071%) Valence non-Lewis 2.66719 ( 57.1691%) Rydberg non-Lewis 0.00111 ( 0.0238%) ------------------------------- Total unit 3 4.66544 (100.0000%) Charge unit 3 4.33456 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000260934 0.000439189 2 9 0.000000000 0.000386047 -0.000319327 3 9 0.000000000 -0.000125113 -0.000119862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439189 RMS 0.000245401 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 2 IXYZ=3 IStep= 1. Standard basis: 6-311++G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 108 primitive gaussians, 69 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 64.4145896291 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file: 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(ROB+HF-LYP) = -237.774336053 A.U. after 6 cycles Convg = 0.9375D-08 -V/T = 2.0025 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.76977 -24.76950 -10.39173 -1.35594 -1.27991 Alpha occ. eigenvalues -- -0.72458 -0.62024 -0.57229 -0.56539 -0.49667 Alpha occ. eigenvalues -- -0.46971 -0.32443 Alpha virt. eigenvalues -- -0.10741 0.02156 0.04001 0.05606 0.05851 Alpha virt. eigenvalues -- 0.18473 0.19299 0.20389 0.22916 0.23408 Alpha virt. eigenvalues -- 0.24265 0.24509 0.30076 0.31241 0.38361 Alpha virt. eigenvalues -- 0.50490 0.51164 0.61601 0.77031 1.10433 Alpha virt. eigenvalues -- 1.17776 1.19670 1.19846 1.23825 1.37712 Alpha virt. eigenvalues -- 1.38487 1.39431 1.44406 1.62639 1.74085 Alpha virt. eigenvalues -- 1.81090 1.92042 2.55410 2.73525 2.92531 Alpha virt. eigenvalues -- 3.68855 3.69736 3.70664 3.71392 3.75649 Alpha virt. eigenvalues -- 3.91612 3.98019 4.16565 4.39690 4.83717 Alpha virt. eigenvalues -- 6.18690 6.18944 6.19424 6.27041 6.34374 Alpha virt. eigenvalues -- 6.67383 23.43617 66.65062 66.66709 Electronic spatial extent (au): = 115.1340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0037 Z= -0.5113 Tot= 0.5113 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5494 YY= -16.4109 ZZ= -17.5522 XY= 0.0000 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6214 YY= -0.2401 ZZ= -1.3813 XY= 0.0000 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0079 ZZZ= -8.7658 XYY= 0.0000 XXY= -0.0020 XXZ= -1.7045 XZZ= 0.0000 YZZ= -0.0029 YYZ= -1.4960 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.7849 YYYY= -74.7592 ZZZZ= -36.3404 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0156 ZZZX= 0.0000 ZZZY= 0.0133 XXYY= -14.2730 XXZZ= -7.3971 YYZZ= -17.1724 XXYZ= 0.0049 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.441458962913D+01 E-N=-6.936528756473D+02 KE= 2.371752350625D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 F(19) 0.00000 0.00000 0.00000 0.00000 3 F(19) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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 Analyzing the SCF density Job title: Title Card Required Storage needed: 13452 in NPA, 17653 in NBO ( 6291416 available) Computed number of electrons 12.00000000 does not match expected value of 24. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 0.99996 2 C 1 S Val( 2S) 0.78876 3 C 1 S Ryd( 3S) 0.01799 4 C 1 S Ryd( 4S) 0.00005 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 0.16215 7 C 1 px Ryd( 3p) 0.00008 8 C 1 px Ryd( 4p) 0.00004 9 C 1 px Ryd( 5p) 0.00000 10 C 1 py Val( 2p) 0.21607 11 C 1 py Ryd( 3p) 0.00465 12 C 1 py Ryd( 4p) 0.00024 13 C 1 py Ryd( 5p) 0.00007 14 C 1 pz Val( 2p) 0.46689 15 C 1 pz Ryd( 3p) 0.00418 16 C 1 pz Ryd( 4p) 0.00051 17 C 1 pz Ryd( 5p) 0.00001 18 C 1 dxy Ryd( 3d) 0.00113 19 C 1 dxz Ryd( 3d) 0.00113 20 C 1 dyz Ryd( 3d) 0.00226 21 C 1 dx2y2 Ryd( 3d) 0.00109 22 C 1 dz2 Ryd( 3d) 0.00174 23 F 2 S Cor( 1S) 0.99996 24 F 2 S Val( 2S) 0.93484 25 F 2 S Ryd( 3S) 0.00052 26 F 2 S Ryd( 4S) 0.00002 27 F 2 S Ryd( 5S) 0.00000 28 F 2 px Val( 2p) 0.91731 29 F 2 px Ryd( 3p) 0.00004 30 F 2 px Ryd( 4p) 0.00001 31 F 2 px Ryd( 5p) 0.00000 32 F 2 py Val( 2p) 0.88680 33 F 2 py Ryd( 3p) 0.00017 34 F 2 py Ryd( 4p) 0.00005 35 F 2 py Ryd( 5p) 0.00003 36 F 2 pz Val( 2p) 0.92351 37 F 2 pz Ryd( 3p) 0.00031 38 F 2 pz Ryd( 4p) 0.00005 39 F 2 pz Ryd( 5p) 0.00002 40 F 2 dxy Ryd( 3d) 0.00028 41 F 2 dxz Ryd( 3d) 0.00014 42 F 2 dyz Ryd( 3d) 0.00082 43 F 2 dx2y2 Ryd( 3d) 0.00044 44 F 2 dz2 Ryd( 3d) 0.00026 45 F 3 S Cor( 1S) 0.99996 46 F 3 S Val( 2S) 0.93473 47 F 3 S Ryd( 3S) 0.00052 48 F 3 S Ryd( 4S) 0.00002 49 F 3 S Ryd( 5S) 0.00000 50 F 3 px Val( 2p) 0.91721 51 F 3 px Ryd( 3p) 0.00004 52 F 3 px Ryd( 4p) 0.00001 53 F 3 px Ryd( 5p) 0.00000 54 F 3 py Val( 2p) 0.88673 55 F 3 py Ryd( 3p) 0.00017 56 F 3 py Ryd( 4p) 0.00005 57 F 3 py Ryd( 5p) 0.00003 58 F 3 pz Val( 2p) 0.92360 59 F 3 pz Ryd( 3p) 0.00031 60 F 3 pz Ryd( 4p) 0.00005 61 F 3 pz Ryd( 5p) 0.00002 62 F 3 dxy Ryd( 3d) 0.00028 63 F 3 dxz Ryd( 3d) 0.00014 64 F 3 dyz Ryd( 3d) 0.00083 65 F 3 dx2y2 Ryd( 3d) 0.00044 66 F 3 dz2 Ryd( 3d) 0.00026 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on F 2 1 low occupancy (<1.9990e) core orbital found on F 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 3.33098 0.99996 1.63387 0.03519 2.66902 F 2 4.33442 0.99996 3.66246 0.00316 4.66558 F 3 4.33461 0.99996 3.66227 0.00316 4.66539 ======================================================================= * Total * 12.00000 2.99988 8.95860 0.04151 12.00000 Natural Population -------------------------------------------------------- Core 2.99988 ( 49.9981% of 6) Valence 8.95860 (149.3101% of 6) Natural Minimal Basis 11.95849 ( 99.6541% of 12) Natural Rydberg Basis 0.04151 ( 0.3459% of 12) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.79)2p( 0.85)3S( 0.02)3p( 0.01)3d( 0.01) F 2 [core]2S( 0.93)2p( 2.73) F 3 [core]2S( 0.93)2p( 2.73) 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 5.99282 6.00718 3 0 0 3 6 9 0.26 2(2) 1.90 5.99282 6.00718 3 0 0 3 6 9 0.26 3(1) 1.80 5.99282 6.00718 3 0 0 3 6 9 0.26 4(2) 1.80 5.99282 6.00718 3 0 0 3 6 9 0.26 5(1) 1.70 5.99282 6.00718 3 0 0 3 6 9 0.26 6(2) 1.70 5.99282 6.00718 3 0 0 3 6 9 0.26 7(1) 1.60 5.99282 6.00718 3 0 0 3 6 9 0.26 8(2) 1.60 5.99282 6.00718 3 0 0 3 6 9 0.26 9(1) 1.50 5.99282 6.00718 3 0 0 3 6 9 0.26 10(2) 1.50 5.99282 6.00718 3 0 0 3 6 9 0.26 11(1) 1.90 5.99282 6.00718 3 0 0 3 6 9 0.26 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on F 2 1 low occupancy (<1.9990e) core orbital found on F 3 -------------------------------------------------------- Core 2.99988 ( 49.998% of 6) Valence Lewis 2.99294 ( 49.882% of 6) ================== ============================ Total Lewis 5.99282 ( 49.940% of 12) ----------------------------------------------------- Valence non-Lewis 5.99254 ( 49.938% of 12) Rydberg non-Lewis 0.01464 ( 0.122% of 12) ================== ============================ Total non-Lewis 6.00718 ( 50.060% of 12) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99996) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (0.99996) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99996) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99859) LP ( 1) C 1 s( 71.56%)p 0.40( 28.38%)d 0.00( 0.06%) 0.0000 0.8452 -0.0356 -0.0011 0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.5302 -0.0497 0.0152 -0.0005 0.0000 0.0000 0.0000 0.0128 -0.0218 5. (0.27495) LP*( 2) C 1 s( 31.90%)p 2.13( 67.86%)d 0.01( 0.24%) 0.0000 0.5237 0.2115 0.0062 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.8226 -0.0404 0.0166 -0.0004 0.0000 0.0000 0.0000 -0.0280 0.0400 6. (0.21971) LP*( 3) C 1 s( 0.00%)p 1.00( 99.29%)d 0.01( 0.71%) 0.0000 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9916 -0.0982 0.0073 -0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0841 -0.0001 -0.0001 7. (0.16340) LP*( 4) C 1 s( 0.00%)p 1.00( 99.31%)d 0.01( 0.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9962 -0.0225 -0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0831 0.0000 0.0000 0.0000 8. (0.99718) LP ( 1) F 2 s( 72.73%)p 0.37( 27.26%)d 0.00( 0.01%) 0.0000 0.8528 -0.0029 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.4236 -0.0022 -0.0031 0.0034 -0.3052 0.0018 0.0024 -0.0023 0.0000 0.0000 0.0070 0.0056 -0.0003 9. (0.98078) LP*( 2) F 2 s( 0.03%)p99.99( 99.94%)d 1.23( 0.03%) 0.0000 0.0165 -0.0004 -0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.6060 -0.0009 -0.0034 0.0005 -0.7951 -0.0033 -0.0015 -0.0008 0.0000 0.0000 0.0048 -0.0093 -0.0151 10. (0.91774) LP*( 3) F 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0030 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 0.0122 0.0000 0.0000 0.0000 11. (0.76881) LP*( 4) F 2 s( 27.23%)p 2.67( 72.64%)d 0.00( 0.13%) 0.0000 0.5217 0.0061 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.6725 0.0062 0.0044 0.0033 0.5235 -0.0030 -0.0050 -0.0021 0.0000 0.0000 -0.0304 -0.0201 0.0001 12. (0.99717) LP ( 1) F 3 s( 72.69%)p 0.38( 27.30%)d 0.00( 0.01%) 0.0000 0.8526 -0.0029 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4239 0.0022 0.0031 -0.0034 -0.3054 0.0018 0.0024 -0.0023 0.0000 0.0000 -0.0070 0.0056 -0.0003 13. (0.98072) LP*( 2) F 3 s( 0.03%)p99.99( 99.94%)d 1.28( 0.03%) 0.0000 0.0162 -0.0004 -0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 0.6056 0.0009 0.0034 -0.0005 -0.7954 -0.0033 -0.0015 -0.0008 0.0000 0.0000 -0.0048 -0.0094 -0.0151 14. (0.91764) LP*( 3) F 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0030 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0172 0.0123 0.0000 0.0000 0.0000 15. (0.76879) LP*( 4) F 3 s( 27.27%)p 2.66( 72.60%)d 0.00( 0.13%) 0.0000 0.5222 0.0061 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.6727 -0.0062 -0.0045 -0.0033 0.5228 -0.0030 -0.0051 -0.0021 0.0000 0.0000 0.0304 -0.0202 0.0000 16. (0.00591) RY*( 1) C 1 s( 75.88%)p 0.12( 9.39%)d 0.19( 14.73%) 0.0000 -0.0814 0.8637 -0.0787 0.0031 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0011 -0.0004 0.0000 0.1707 -0.1820 -0.1763 -0.0230 0.0000 0.0000 -0.0002 -0.2674 -0.2753 17. (0.00306) RY*( 2) C 1 s( 0.00%)p 1.00( 89.93%)d 0.11( 10.07%) 0.0000 0.0001 0.0008 -0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.1142 0.9017 0.2624 -0.0666 0.0001 0.0012 -0.0001 0.0001 0.0000 0.0000 -0.3173 -0.0009 -0.0009 18. (0.00177) RY*( 3) C 1 s( 1.22%)p50.51( 61.48%)d30.65( 37.30%) 0.0000 -0.0550 0.0812 0.0260 0.0434 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0018 0.0006 -0.0001 0.0316 -0.7783 -0.0744 -0.0507 0.0000 0.0000 0.0004 0.3999 0.4617 19. (0.00113) RY*( 4) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 20. (0.00052) RY*( 5) C 1 s( 0.00%)p 1.00( 22.66%)d 3.41( 77.34%) 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0482 0.2796 0.2054 0.3224 0.0000 0.0003 -0.0002 0.0000 0.0000 0.0000 0.8794 -0.0005 -0.0011 21. (0.00000) RY*( 6) C 1 s( 99.72%)p 0.00( 0.05%)d 0.00( 0.23%) 22. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) 23. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 89.59%)d 0.12( 10.41%) 24. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00001) RY*(11) C 1 s( 3.34%)p28.90( 96.65%)d 0.00( 0.01%) 27. (0.00000) RY*(12) C 1 s( 0.06%)p99.99( 99.90%)d 0.79( 0.05%) 28. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.69%)d99.99( 99.31%) 30. (0.00000) RY*(15) C 1 s( 99.82%)p 0.00( 0.12%)d 0.00( 0.06%) 31. (0.00000) RY*(16) C 1 s( 11.33%)p 1.91( 21.62%)d 5.92( 67.05%) 32. (0.00000) RY*(17) C 1 s( 5.16%)p 2.82( 14.56%)d15.55( 80.27%) 33. (0.00079) RY*( 1) F 2 s( 56.30%)p 0.64( 36.07%)d 0.14( 7.64%) 0.0000 0.0008 0.7499 0.0240 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0987 0.0092 0.0451 0.0023 0.5899 -0.0211 -0.0180 0.0000 0.0000 0.2041 -0.0359 -0.1828 34. (0.00024) RY*( 2) F 2 s( 18.07%)p 4.07( 73.61%)d 0.46( 8.32%) 0.0000 -0.0005 0.3900 -0.1691 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0026 -0.7290 0.2178 0.0986 -0.0038 -0.2509 0.2486 -0.1504 0.0000 0.0000 -0.1228 0.1093 0.2371 35. (0.00004) RY*( 3) F 2 s( 0.00%)p 1.00( 73.68%)d 0.36( 26.32%) 36. (0.00002) RY*( 4) F 2 s( 28.09%)p 1.68( 47.19%)d 0.88( 24.72%) 37. (0.00000) RY*( 5) F 2 s( 50.88%)p 0.00( 0.25%)d 0.96( 48.88%) 38. (0.00000) RY*( 6) F 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 39. (0.00000) RY*( 7) F 2 s( 10.21%)p 7.96( 81.26%)d 0.84( 8.53%) 40. (0.00000) RY*( 8) F 2 s( 3.75%)p25.02( 93.92%)d 0.62( 2.32%) 41. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 42. (0.00000) RY*(10) F 2 s( 21.68%)p 3.42( 74.23%)d 0.19( 4.10%) 43. (0.00000) RY*(11) F 2 s( 6.12%)p14.65( 89.61%)d 0.70( 4.27%) 44. (0.00000) RY*(12) F 2 s( 2.38%)p40.45( 96.19%)d 0.60( 1.44%) 45. (0.00000) RY*(13) F 2 s( 0.00%)p 1.00( 26.12%)d 2.83( 73.88%) 46. (0.00000) RY*(14) F 2 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 47. (0.00000) RY*(15) F 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 48. (0.00000) RY*(16) F 2 s( 0.08%)p18.43( 1.45%)d99.99( 98.47%) 49. (0.00000) RY*(17) F 2 s( 2.46%)p 2.60( 6.39%)d36.99( 91.14%) 50. (0.00079) RY*( 1) F 3 s( 56.25%)p 0.64( 36.11%)d 0.14( 7.64%) 0.0000 0.0008 0.7496 0.0238 0.0020 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0995 -0.0095 -0.0450 0.0023 0.5902 -0.0215 -0.0179 0.0000 0.0000 -0.2042 -0.0362 -0.1828 51. (0.00024) RY*( 2) F 3 s( 18.13%)p 4.06( 73.55%)d 0.46( 8.32%) 0.0000 -0.0005 0.3909 -0.1689 0.0004 0.0000 0.0000 0.0000 0.0000 0.0026 0.7285 -0.2191 -0.0984 -0.0038 -0.2508 0.2480 -0.1507 0.0000 0.0000 0.1232 0.1092 0.2368 52. (0.00004) RY*( 3) F 3 s( 0.00%)p 1.00( 73.68%)d 0.36( 26.32%) 53. (0.00002) RY*( 4) F 3 s( 28.06%)p 1.68( 47.18%)d 0.88( 24.76%) 54. (0.00000) RY*( 5) F 3 s( 51.01%)p 0.00( 0.25%)d 0.96( 48.74%) 55. (0.00000) RY*( 6) F 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 56. (0.00000) RY*( 7) F 3 s( 10.22%)p 7.94( 81.18%)d 0.84( 8.59%) 57. (0.00000) RY*( 8) F 3 s( 3.72%)p25.28( 93.97%)d 0.62( 2.32%) 58. (0.00000) RY*( 9) F 3 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 59. (0.00000) RY*(10) F 3 s( 21.66%)p 3.43( 74.24%)d 0.19( 4.10%) 60. (0.00000) RY*(11) F 3 s( 6.06%)p14.79( 89.66%)d 0.70( 4.27%) 61. (0.00000) RY*(12) F 3 s( 2.38%)p40.38( 96.17%)d 0.61( 1.45%) 62. (0.00000) RY*(13) F 3 s( 0.00%)p 1.00( 26.12%)d 2.83( 73.88%) 63. (0.00000) RY*(14) F 3 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 64. (0.00000) RY*(15) F 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 65. (0.00000) RY*(16) F 3 s( 0.08%)p18.69( 1.45%)d99.99( 98.47%) 66. (0.00000) RY*(17) F 3 s( 2.45%)p 2.61( 6.39%)d37.25( 91.16%) 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 ======================================================================================== 4. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 5. LP*( 2) C 1 -- -- 180.0 0.0 -- -- -- -- 6. LP*( 3) C 1 -- -- 90.0 270.0 -- -- -- -- 7. LP*( 4) C 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 1) F 2 -- -- 125.7 90.0 -- -- -- -- 9. LP*( 2) F 2 -- -- 142.7 270.0 -- -- -- -- 10. LP*( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 11. LP*( 4) F 2 -- -- 52.1 270.0 -- -- -- -- 12. LP ( 1) F 3 -- -- 125.7 270.0 -- -- -- -- 13. LP*( 2) F 3 -- -- 142.7 90.0 -- -- -- -- 14. LP*( 3) F 3 -- -- 90.0 0.0 -- -- -- -- 15. LP*( 4) F 3 -- -- 52.1 90.0 -- -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (C) 1. CR ( 1) C 1 0.99996 4. LP ( 1) C 1 0.99859 5. LP*( 2) C 1 0.27495 6. LP*( 3) C 1 0.21971 7. LP*( 4) C 1 0.16340 16. RY*( 1) C 1 0.00591 17. RY*( 2) C 1 0.00306 18. RY*( 3) C 1 0.00177 19. RY*( 4) C 1 0.00113 20. RY*( 5) C 1 0.00052 21. RY*( 6) C 1 0.00000 22. RY*( 7) C 1 0.00000 23. RY*( 8) C 1 0.00000 24. RY*( 9) C 1 0.00000 25. RY*( 10) C 1 0.00000 26. RY*( 11) C 1 0.00001 27. RY*( 12) C 1 0.00000 28. RY*( 13) C 1 0.00000 29. RY*( 14) C 1 0.00000 30. RY*( 15) C 1 0.00000 31. RY*( 16) C 1 0.00000 32. RY*( 17) C 1 0.00000 ------------------------------- Total Lewis 1.99855 ( 74.8794%) Valence non-Lewis 0.65806 ( 24.6554%) Rydberg non-Lewis 0.01242 ( 0.4652%) ------------------------------- Total unit 1 2.66902 (100.0000%) Charge unit 1 3.33098 Molecular unit 2 (F) 2. CR ( 1) F 2 0.99996 8. LP ( 1) F 2 0.99718 9. LP*( 2) F 2 0.98078 10. LP*( 3) F 2 0.91774 11. LP*( 4) F 2 0.76881 33. RY*( 1) F 2 0.00079 34. RY*( 2) F 2 0.00024 35. RY*( 3) F 2 0.00004 36. RY*( 4) F 2 0.00002 37. RY*( 5) F 2 0.00000 38. RY*( 6) F 2 0.00000 39. RY*( 7) F 2 0.00000 40. RY*( 8) F 2 0.00000 41. RY*( 9) F 2 0.00000 42. RY*( 10) F 2 0.00000 43. RY*( 11) F 2 0.00000 44. RY*( 12) F 2 0.00000 45. RY*( 13) F 2 0.00000 46. RY*( 14) F 2 0.00000 47. RY*( 15) F 2 0.00000 48. RY*( 16) F 2 0.00000 49. RY*( 17) F 2 0.00000 ------------------------------- Total Lewis 1.99714 ( 42.8059%) Valence non-Lewis 2.66733 ( 57.1704%) Rydberg non-Lewis 0.00111 ( 0.0237%) ------------------------------- Total unit 2 4.66558 (100.0000%) Charge unit 2 4.33442 Molecular unit 3 (F) 3. CR ( 1) F 3 0.99996 12. LP ( 1) F 3 0.99717 13. LP*( 2) F 3 0.98072 14. LP*( 3) F 3 0.91764 15. LP*( 4) F 3 0.76879 50. RY*( 1) F 3 0.00079 51. RY*( 2) F 3 0.00024 52. RY*( 3) F 3 0.00004 53. RY*( 4) F 3 0.00002 54. RY*( 5) F 3 0.00000 55. RY*( 6) F 3 0.00000 56. RY*( 7) F 3 0.00000 57. RY*( 8) F 3 0.00000 58. RY*( 9) F 3 0.00000 59. RY*( 10) F 3 0.00000 60. RY*( 11) F 3 0.00000 61. RY*( 12) F 3 0.00000 62. RY*( 13) F 3 0.00000 63. RY*( 14) F 3 0.00000 64. RY*( 15) F 3 0.00000 65. RY*( 16) F 3 0.00000 66. RY*( 17) F 3 0.00000 ------------------------------- Total Lewis 1.99714 ( 42.8075%) Valence non-Lewis 2.66715 ( 57.1688%) Rydberg non-Lewis 0.00111 ( 0.0238%) ------------------------------- Total unit 3 4.66539 (100.0000%) Charge unit 3 4.33461 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000259379 -0.000416943 2 9 0.000000000 -0.000114012 0.000307841 3 9 0.000000000 -0.000145367 0.000109102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416943 RMS 0.000205999 NDeriv= 9 NFrqRd= 0 LFDDif= 0 NDeriv= 9 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 2 IXYZ=3 IStep= 2. Maximum difference in off-diagonal FC elements: I= 9 J= 3 Difference= 5.8682591076D-05 Max difference between analytic and numerical forces: I= 8 Difference= 5.0581367539D-07 Full mass-weighted force constant matrix: Low frequencies --- -35.5904 -29.2347 -21.4137 -0.0683 0.0200 0.0555 Low frequencies --- 667.5727 1086.2417 1209.4370 Diagonal vibrational polarizability: 0.0000000 9.6384658 2.7292111 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 B2 A1 Frequencies -- 667.5727 1086.2414 1209.4370 Red. masses -- 17.8343 13.6921 13.7874 Frc consts -- 4.6828 9.5186 11.8823 IR Inten -- 3.6891 422.5981 136.2358 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.41 0.00 0.87 0.00 0.00 0.00 0.86 2 9 0.00 0.63 0.13 0.00 -0.27 0.21 0.00 0.23 -0.27 3 9 0.00 -0.63 0.13 0.00 -0.27 -0.21 0.00 -0.23 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Molecular mass: 49.99681 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 20.85271 145.15584 166.00855 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 4.15360 0.59670 0.52174 Rotational constants (GHZ): 86.54709 12.43313 10.87137 Zero-point vibrational energy 17724.2 (Joules/Mol) 4.23618 (Kcal/Mol) Vibrational temperatures: 960.49 1562.86 1740.11 (Kelvin) Zero-point correction= 0.006751 (Hartree/Particle) Thermal correction to Energy= 0.009752 Thermal correction to Enthalpy= 0.010696 Thermal correction to Gibbs Free Energy= -0.016659 Sum of electronic and zero-point Energies= -237.767586 Sum of electronic and thermal Energies= -237.764584 Sum of electronic and thermal Enthalpies= -237.763640 Sum of electronic and thermal Free Energies= -237.790995 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.120 7.345 57.573 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.652 Rotational 0.889 2.981 19.469 Vibrational 4.342 1.383 0.453 Q Log10(Q) Ln(Q) Total Bot 0.459585D+08 7.662366 17.643249 Total V=0 0.585469D+11 10.767504 24.793094 Vib (Bot) 0.824360D-03 -3.083883 -7.100903 Vib (V=0) 0.105016D+01 0.021255 0.048942 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.138953D+08 7.142869 16.447063 Rotational 0.401218D+04 3.603380 8.297089 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000010665 2 9 0.000000000 0.000135296 -0.000005332 3 9 0.000000000 -0.000135296 -0.000005332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135296 RMS 0.000063927 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) 0.000000( 4) 0.000011( 7) 2 F 0.000000( 2) 0.000135( 5) -0.000005( 8) 3 F 0.000000( 3) -0.000135( 6) -0.000005( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000135296 RMS 0.000063927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 -0.00029 Y1 0.00000 0.35619 Z1 0.00000 0.00000 0.45316 X2 0.00015 0.00000 0.00000 -0.00024 Y2 0.00000 -0.17811 0.12695 0.00000 0.30312 Z2 0.00000 0.13766 -0.22655 0.00000 -0.13231 X3 0.00015 0.00000 0.00000 0.00009 0.00000 Y3 0.00000 -0.17811 -0.12695 0.00000 -0.12498 Z3 0.00000 -0.13766 -0.22655 0.00000 0.00536 Z2 X3 Y3 Z3 Z2 0.16594 X3 0.00000 -0.00024 Y3 -0.00536 0.00000 0.30312 Z3 0.06058 0.00000 0.13231 0.16594 Eigenvalues --- 0.29992 0.63435 0.80215 Angle between quadratic step and forces= 19.96 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000008 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.13409 0.00001 0.00000 -0.00013 -0.00012 1.13397 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.95454 0.00014 0.00000 0.00037 0.00037 1.95491 Z2 -0.37803 -0.00001 0.00000 0.00005 0.00006 -0.37797 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.95454 -0.00014 0.00000 -0.00037 -0.00037 -1.95491 Z3 -0.37803 -0.00001 0.00000 0.00005 0.00006 -0.37797 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000371 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-4.916543D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|ROB3LYP|6-311++G(d,p)|C1F2|PCUSER|13-Mar-2011|0||# f req rob3lyp/6-311++g(d,p) geom=connectivity pop=(full,nbo)||Title Card Required||0,1|C,0.,0.,0.600137|F,0.,1.034296,-0.200046|F,0.,-1.034296 ,-0.200046||Version=IA32W-G03RevE.01|State=1-A1|HF=-237.7743363|RMSD=2 .383e-009|RMSF=6.393e-005|ZeroPoint=0.0067508|Thermal=0.0097522|Dipole =0.,0.,-0.2022021|DipoleDeriv=-0.1337072,0.,0.,0.,1.8423529,0.,0.,0.,1 .1136628,0.0668577,0.,0.,0.,-0.9212447,0.2670661,0.,0.7645542,-0.55706 5,0.0668577,0.,0.,0.,-0.9212447,-0.2670661,0.,-0.7645542,-0.557065|PG= C02V [C2(C1),SGV(F2)]|NImag=0||-0.00029474,0.,0.35618877,0.,0.,0.45316 334,0.00014761,0.,0.,-0.00023876,0.,-0.17811437,0.12695335,0.,0.303115 95,0.,0.13765772,-0.22655233,0.,-0.13231110,0.16594164,0.00014761,0.,0 .,0.00009092,0.,0.,-0.00023876,0.,-0.17811437,-0.12695335,0.,-0.124981 60,-0.00535974,0.,0.30311595,0.,-0.13765772,-0.22655233,0.,0.00535974, 0.06058134,0.,0.13231110,0.16594164||0.,0.,-0.00001066,0.,-0.00013530, 0.00000533,0.,0.00013530,0.00000533|||@ IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 13 22:20:44 2011.