Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4360. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Mar-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\1styearlab\LQE_CLF_OPTF_POP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F 5.28455 0.04065 0. Cl 3.71455 0.04065 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.57 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 5.284553 0.040650 0.000000 2 17 0 3.714553 0.040650 0.000000 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 -1.026538 2 17 0 0.000000 0.000000 0.543462 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 16.6551958 16.6551958 Standard basis: 6-31G(d,p) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 80 primitive gaussians, 34 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.5694986715 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.91D-02 NBF= 18 2 7 7 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 7 7 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=1064758. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -559.937374317 A.U. after 12 cycles NFock= 12 Conv=0.12D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.62609 -24.74521 -9.53683 -7.30699 -7.28818 Alpha occ. eigenvalues -- -7.28818 -1.25489 -0.82542 -0.53791 -0.48808 Alpha occ. eigenvalues -- -0.48808 -0.31721 -0.31721 Alpha virt. eigenvalues -- -0.08320 0.31867 0.39548 0.41671 0.41671 Alpha virt. eigenvalues -- 0.74569 0.74569 0.82030 0.82030 0.90911 Alpha virt. eigenvalues -- 1.15724 1.24617 1.24617 1.57673 1.81257 Alpha virt. eigenvalues -- 1.81257 1.94553 1.94553 2.63055 3.77388 Alpha virt. eigenvalues -- 4.26839 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.62609 -24.74521 -9.53683 -7.30699 -7.28818 1 1 F 1S 0.00002 0.99303 -0.00005 -0.00009 0.00000 2 2S 0.00014 0.01972 0.00010 -0.00145 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00003 0.00082 0.00011 -0.00037 0.00000 6 3S -0.00021 0.01482 -0.00004 0.00378 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00007 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00001 -0.00034 -0.00204 0.00505 0.00000 10 4XX 0.00010 -0.00788 0.00019 -0.00130 0.00000 11 4YY 0.00010 -0.00788 0.00019 -0.00130 0.00000 12 4ZZ -0.00010 -0.00822 -0.00126 0.00205 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00069 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Cl 1S 0.99600 0.00000 -0.28470 -0.00279 0.00000 17 2S 0.01517 0.00000 1.02228 0.01025 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.99131 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00006 0.00013 -0.00926 0.99018 0.00000 21 3S -0.02106 -0.00044 0.07247 0.00059 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.02755 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00003 -0.00050 -0.00194 0.03189 0.00000 25 4S 0.00157 -0.00064 -0.01087 -0.00205 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00000 -0.00721 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ -0.00001 0.00055 0.00009 -0.00668 0.00000 29 5XX 0.00758 0.00015 -0.01672 0.00055 0.00000 30 5YY 0.00758 0.00015 -0.01672 0.00055 0.00000 31 5ZZ 0.00764 0.00079 -0.01453 -0.00362 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00071 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.28818 -1.25489 -0.82542 -0.53791 -0.48808 1 1 F 1S 0.00000 -0.21577 0.09263 0.04491 0.00000 2 2S 0.00000 0.48525 -0.20218 -0.08016 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.56490 4 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.09956 0.16931 0.49236 0.00000 6 3S 0.00000 0.45178 -0.27827 -0.17700 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.38698 8 3PY 0.00007 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.06065 0.08993 0.31973 0.00000 10 4XX 0.00000 0.00588 -0.00085 0.00267 0.00000 11 4YY 0.00000 0.00588 -0.00085 0.00267 0.00000 12 4ZZ 0.00000 0.03710 0.01397 0.03911 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.03056 15 4YZ -0.00069 0.00000 0.00000 0.00000 0.00000 16 2 Cl 1S 0.00000 0.02444 0.07977 -0.02386 0.00000 17 2S 0.00000 -0.10927 -0.35602 0.11174 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.13783 19 2PY 0.99131 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.05643 -0.00010 0.18427 0.00000 21 3S 0.00000 0.20397 0.74587 -0.22640 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.34551 23 3PY 0.02755 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.11419 -0.00503 -0.45638 0.00000 25 4S 0.00000 0.03199 0.26499 -0.20637 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00000 0.15800 27 4PY -0.00721 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00586 0.02124 -0.09819 0.00000 29 5XX 0.00000 -0.01792 -0.01274 -0.01638 0.00000 30 5YY 0.00000 -0.01792 -0.01274 -0.01638 0.00000 31 5ZZ 0.00000 0.03573 0.00385 0.05782 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 -0.04660 34 5YZ -0.00071 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O V V Eigenvalues -- -0.48808 -0.31721 -0.31721 -0.08320 0.31867 1 1 F 1S 0.00000 0.00000 0.00000 -0.06314 0.02415 2 2S 0.00000 0.00000 0.00000 0.08654 -0.01318 3 2PX 0.00000 -0.37160 0.00000 0.00000 0.00000 4 2PY 0.56490 0.00000 -0.37160 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.41960 0.12406 6 3S 0.00000 0.00000 0.00000 0.53769 -0.46514 7 3PX 0.00000 -0.28135 0.00000 0.00000 0.00000 8 3PY 0.38698 0.00000 -0.28135 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.42077 -0.14753 10 4XX 0.00000 0.00000 0.00000 -0.03102 0.03823 11 4YY 0.00000 0.00000 0.00000 -0.03102 0.03823 12 4ZZ 0.00000 0.00000 0.00000 -0.02217 -0.05597 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00170 0.00000 0.00000 0.00000 15 4YZ 0.03056 0.00000 -0.00170 0.00000 0.00000 16 2 Cl 1S 0.00000 0.00000 0.00000 -0.02120 -0.06926 17 2S 0.00000 0.00000 0.00000 0.09616 0.08334 18 2PX 0.00000 -0.26151 0.00000 0.00000 0.00000 19 2PY -0.13783 0.00000 -0.26151 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.22481 -0.01383 21 3S 0.00000 0.00000 0.00000 -0.22833 -1.42061 22 3PX 0.00000 0.68763 0.00000 0.00000 0.00000 23 3PY 0.34551 0.00000 0.68763 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.61255 0.06291 25 4S 0.00000 0.00000 0.00000 -0.24877 1.91355 26 4PX 0.00000 0.34365 0.00000 0.00000 0.00000 27 4PY 0.15800 0.00000 0.34365 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.63001 -0.36696 29 5XX 0.00000 0.00000 0.00000 -0.05099 -0.04791 30 5YY 0.00000 0.00000 0.00000 -0.05099 -0.04791 31 5ZZ 0.00000 0.00000 0.00000 0.11602 -0.16738 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.02185 0.00000 0.00000 0.00000 34 5YZ -0.04660 0.00000 0.02185 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.39548 0.41671 0.41671 0.74569 0.74569 1 1 F 1S -0.01637 0.00000 0.00000 0.00000 0.00000 2 2S -0.11676 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.04296 0.00000 0.34948 0.00000 4 2PY 0.00000 0.00000 -0.04296 0.00000 0.34948 5 2PZ -0.22135 0.00000 0.00000 0.00000 0.00000 6 3S 0.63737 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 -0.10893 0.00000 -0.21028 0.00000 8 3PY 0.00000 0.00000 -0.10893 0.00000 -0.21028 9 3PZ 0.06352 0.00000 0.00000 0.00000 0.00000 10 4XX -0.08230 0.00000 0.00000 0.00000 0.00000 11 4YY -0.08230 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.01338 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.04178 0.00000 -0.16481 0.00000 15 4YZ 0.00000 0.00000 -0.04178 0.00000 -0.16481 16 2 Cl 1S -0.01079 0.00000 0.00000 0.00000 0.00000 17 2S 0.02719 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.28845 0.00000 -0.03624 0.00000 19 2PY 0.00000 0.00000 0.28845 0.00000 -0.03624 20 2PZ 0.28785 0.00000 0.00000 0.00000 0.00000 21 3S -0.16922 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 -1.12673 0.00000 0.13433 0.00000 23 3PY 0.00000 0.00000 -1.12673 0.00000 0.13433 24 3PZ -1.10117 0.00000 0.00000 0.00000 0.00000 25 4S 0.08196 0.00000 0.00000 0.00000 0.00000 26 4PX 0.00000 1.27457 0.00000 -0.07029 0.00000 27 4PY 0.00000 0.00000 1.27457 0.00000 -0.07029 28 4PZ 1.38447 0.00000 0.00000 0.00000 0.00000 29 5XX -0.03619 0.00000 0.00000 0.00000 0.00000 30 5YY -0.03619 0.00000 0.00000 0.00000 0.00000 31 5ZZ 0.00504 0.00000 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.08574 0.00000 0.88081 0.00000 34 5YZ 0.00000 0.00000 0.08574 0.00000 0.88081 21 22 23 24 25 V V V V V Eigenvalues -- 0.82030 0.82030 0.90911 1.15724 1.24617 1 1 F 1S 0.00000 0.00000 -0.01080 -0.07925 0.00000 2 2S 0.00000 0.00000 -1.06785 -0.94399 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.86829 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.02893 0.75850 0.00000 6 3S 0.00000 0.00000 1.72081 2.23927 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.10307 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.32107 -0.66049 0.00000 10 4XX 0.00000 0.04986 -0.45442 -0.47755 0.00000 11 4YY 0.00000 -0.04986 -0.45442 -0.47755 0.00000 12 4ZZ 0.00000 0.00000 -0.38635 -0.44263 0.00000 13 4XY 0.05757 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.16899 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Cl 1S 0.00000 0.00000 -0.00217 0.01175 0.00000 17 2S 0.00000 0.00000 -0.00253 0.01212 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.01331 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00516 0.04666 0.00000 21 3S 0.00000 0.00000 -0.06597 0.30583 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.06830 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.01573 -0.26769 0.00000 25 4S 0.00000 0.00000 0.07552 -0.51281 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00000 -0.28798 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 -0.08092 0.51356 0.00000 29 5XX 0.00000 0.86294 -0.41333 0.26999 0.00000 30 5YY 0.00000 -0.86294 -0.41333 0.26999 0.00000 31 5ZZ 0.00000 0.00000 0.81420 -0.40396 0.00000 32 5XY 0.99644 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.33817 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 1.24617 1.57673 1.81257 1.81257 1.94553 1 1 F 1S 0.00000 -0.10494 0.00000 0.00000 0.00000 2 2S 0.00000 -1.52224 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.86829 0.00000 0.00000 0.00000 -0.14134 5 2PZ 0.00000 -0.43838 0.00000 0.00000 0.00000 6 3S 0.00000 3.49899 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.10307 0.00000 0.00000 0.00000 0.23339 9 3PZ 0.00000 1.04533 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.35371 0.86506 0.00000 0.00000 11 4YY 0.00000 -0.35371 -0.86506 0.00000 0.00000 12 4ZZ 0.00000 -1.12017 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.99889 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.16899 0.00000 0.00000 0.00000 1.00348 16 2 Cl 1S 0.00000 0.00778 0.00000 0.00000 0.00000 17 2S 0.00000 0.02095 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.01331 0.00000 0.00000 0.00000 0.03650 20 2PZ 0.00000 -0.00914 0.00000 0.00000 0.00000 21 3S 0.00000 0.27755 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.06830 0.00000 0.00000 0.00000 -0.10967 24 3PZ 0.00000 0.11260 0.00000 0.00000 0.00000 25 4S 0.00000 -1.03926 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY -0.28798 0.00000 0.00000 0.00000 -0.11563 28 4PZ 0.00000 0.82930 0.00000 0.00000 0.00000 29 5XX 0.00000 0.15798 -0.07844 0.00000 0.00000 30 5YY 0.00000 0.15798 0.07844 0.00000 0.00000 31 5ZZ 0.00000 -0.35871 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00000 -0.09057 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.33817 0.00000 0.00000 0.00000 0.42617 31 32 33 34 V V V V Eigenvalues -- 1.94553 2.63055 3.77388 4.26839 1 1 F 1S 0.00000 -0.00556 -0.61346 -0.00106 2 2S 0.00000 -1.02541 -1.52737 -0.19899 3 2PX -0.14134 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.35687 -0.23440 -0.06429 6 3S 0.00000 1.86377 7.04943 0.25737 7 3PX 0.23339 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 1.18394 0.77014 0.32924 10 4XX 0.00000 -0.60947 -2.54845 -0.13239 11 4YY 0.00000 -0.60947 -2.54845 -0.13239 12 4ZZ 0.00000 0.94264 -2.11982 0.34437 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.00348 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 16 2 Cl 1S 0.00000 -0.04157 0.00260 0.16725 17 2S 0.00000 0.17952 0.00096 -0.78811 18 2PX 0.03650 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.18831 -0.02315 -0.05489 21 3S 0.00000 -0.88778 0.09595 5.48886 22 3PX -0.10967 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.89944 0.26098 0.26319 25 4S 0.00000 -0.54430 -0.83492 -0.02222 26 4PX -0.11563 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.28751 0.63566 0.02651 29 5XX 0.00000 0.57133 0.06174 -2.39624 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0.00530 Gross orbital populations: 1 1 1 F 1S 1.99337 2 2S 0.96406 3 2PX 1.23130 4 2PY 1.23130 5 2PZ 0.81007 6 3S 0.97036 7 3PX 0.74837 8 3PY 0.74837 9 3PZ 0.52298 10 4XX 0.00622 11 4YY 0.00622 12 4ZZ 0.04710 13 4XY 0.00000 14 4XZ 0.00567 15 4YZ 0.00567 16 2 Cl 1S 1.99866 17 2S 1.98810 18 2PX 1.99334 19 2PY 1.99334 20 2PZ 1.98545 21 3S 1.50690 22 3PX 1.39958 23 3PY 1.39958 24 3PZ 0.64368 25 4S 0.50198 26 4PX 0.60555 27 4PY 0.60555 28 4PZ 0.07766 29 5XX -0.02169 30 5YY -0.02169 31 5ZZ 0.02057 32 5XY 0.00000 33 5XZ 0.01618 34 5YZ 0.01618 Condensed to atoms (all electrons): 1 2 1 F 9.231630 0.059432 2 Cl 0.059432 16.649506 Mulliken charges: 1 1 F -0.291062 2 Cl 0.291062 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.291062 2 Cl 0.291062 Electronic spatial extent (au): = 88.7546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.7765 Tot= 0.7765 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0632 YY= -17.0632 ZZ= -15.5812 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4940 YY= -0.4940 ZZ= 0.9880 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.3802 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2850 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2850 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8556 YYYY= -15.8556 ZZZZ= -57.1100 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2852 XXZZ= -13.3988 YYZZ= -13.3988 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.156949867151D+01 E-N=-1.434801497438D+03 KE= 5.580464420815D+02 Symmetry A1 KE= 4.528260054019D+02 Symmetry A2 KE= 2.958057360311D-50 Symmetry B1 KE= 5.261021833978D+01 Symmetry B2 KE= 5.261021833978D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.626089 136.907716 2 O -24.745210 37.084610 3 O -9.536829 21.554498 4 O -7.306989 20.525155 5 O -7.288185 20.561625 6 O -7.288185 20.561625 7 O -1.254893 3.658662 8 O -0.825422 3.591575 9 O -0.537908 3.090786 10 O -0.488084 2.828458 11 O -0.488084 2.828458 12 O -0.317206 2.915026 13 O -0.317206 2.915026 14 V -0.083204 3.255531 15 V 0.318673 2.113991 16 V 0.395482 2.855191 17 V 0.416714 2.549746 18 V 0.416714 2.549746 19 V 0.745694 2.892792 20 V 0.745694 2.892792 21 V 0.820301 2.615893 22 V 0.820302 2.615893 23 V 0.909106 2.877112 24 V 1.157244 4.068780 25 V 1.246173 4.299208 26 V 1.246173 4.299208 27 V 1.576730 3.152978 28 V 1.812568 2.814889 29 V 1.812568 2.814889 30 V 1.945526 3.238449 31 V 1.945526 3.238449 32 V 2.630555 5.929623 33 V 3.773879 11.126634 34 V 4.268391 14.678170 Total kinetic energy from orbitals= 5.580464420815D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 3724 in NPA, 4749 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99998 -24.59181 2 F 1 S Val( 2S) 1.92524 -1.27760 3 F 1 S Ryd( 3S) 0.00154 1.86625 4 F 1 S Ryd( 4S) 0.00004 3.11976 5 F 1 px Val( 2p) 1.99266 -0.44137 6 F 1 px Ryd( 3p) 0.00013 1.19979 7 F 1 py Val( 2p) 1.99266 -0.44137 8 F 1 py Ryd( 3p) 0.00013 1.19979 9 F 1 pz Val( 2p) 1.41280 -0.44491 10 F 1 pz Ryd( 3p) 0.00006 1.55910 11 F 1 dxy Ryd( 3d) 0.00000 1.80713 12 F 1 dxz Ryd( 3d) 0.00258 1.83384 13 F 1 dyz Ryd( 3d) 0.00258 1.83384 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.80713 15 F 1 dz2 Ryd( 3d) 0.00695 2.16722 16 Cl 2 S Cor( 1S) 2.00000 -99.91315 17 Cl 2 S Cor( 2S) 1.99998 -11.17364 18 Cl 2 S Val( 3S) 1.91445 -0.87262 19 Cl 2 S Ryd( 4S) 0.00657 0.42380 20 Cl 2 S Ryd( 5S) 0.00000 4.20063 21 Cl 2 px Cor( 2p) 2.00000 -7.28690 22 Cl 2 px Val( 3p) 1.99880 -0.35959 23 Cl 2 px Ryd( 4p) 0.00098 0.42487 24 Cl 2 py Cor( 2p) 2.00000 -7.28690 25 Cl 2 py Val( 3p) 1.99880 -0.35959 26 Cl 2 py Ryd( 4p) 0.00098 0.42487 27 Cl 2 pz Cor( 2p) 1.99998 -7.30396 28 Cl 2 pz Val( 3p) 0.71724 -0.28505 29 Cl 2 pz Ryd( 4p) 0.00823 0.49762 30 Cl 2 dxy Ryd( 3d) 0.00000 0.82574 31 Cl 2 dxz Ryd( 3d) 0.00486 0.88998 32 Cl 2 dyz Ryd( 3d) 0.00486 0.88998 33 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.82574 34 Cl 2 dz2 Ryd( 3d) 0.00694 1.14188 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.33735 1.99998 7.32337 0.01401 9.33735 Cl 2 0.33735 9.99995 6.62929 0.03340 16.66265 ======================================================================= * Total * 0.00000 11.99993 13.95265 0.04741 26.00000 Natural Population -------------------------------------------------------- Core 11.99993 ( 99.9995% of 12) Valence 13.95265 ( 99.6618% of 14) Natural Minimal Basis 25.95259 ( 99.8177% of 26) Natural Rydberg Basis 0.04741 ( 0.1823% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.93)2p( 5.40)3d( 0.01) Cl 2 [core]3S( 1.91)3p( 4.71)4S( 0.01)3d( 0.02)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 25.98815 0.01185 6 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99993 ( 99.999% of 12) Valence Lewis 13.98821 ( 99.916% of 14) ================== ============================ Total Lewis 25.98815 ( 99.954% of 26) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 26) Rydberg non-Lewis 0.01185 ( 0.046% of 26) ================== ============================ Total non-Lewis 0.01185 ( 0.046% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 -Cl 2 ( 67.35%) 0.8206* F 1 s( 11.34%)p 7.77( 88.14%)d 0.05( 0.51%) 0.0000 0.3353 -0.0323 0.0004 0.0000 0.0000 0.0000 0.0000 0.9388 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0716 ( 32.65%) 0.5714*Cl 2 s( 7.11%)p12.93( 91.85%)d 0.15( 1.05%) 0.0000 0.0000 0.2482 -0.0972 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9519 0.1113 0.0000 0.0000 0.0000 0.0000 0.1023 2. (1.99998) CR ( 1) F 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99998) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99998) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99960) LP ( 1) F 1 s( 88.72%)p 0.13( 11.28%)d 0.00( 0.00%) 0.0000 0.9419 0.0077 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.3359 0.0041 0.0000 0.0000 0.0000 0.0000 -0.0023 9. (1.99485) LP ( 2) F 1 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0331 0.0000 0.0000 0.0000 10. (1.99485) LP ( 3) F 1 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0016 0.0000 0.0000 0.0000 0.0000 0.0331 0.0000 0.0000 11. (1.99994) LP ( 1)Cl 2 s( 93.72%)p 0.07( 6.28%)d 0.00( 0.00%) 0.0000 0.0000 0.9681 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2505 -0.0046 0.0000 0.0000 0.0000 0.0000 -0.0054 12. (1.99948) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.0000 0.0000 0.0000 13. (1.99948) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.0000 0.0000 14. (0.00052) RY*( 1) F 1 s( 0.00%)p 1.00( 24.01%)d 3.16( 75.99%) 0.0000 0.0000 0.0000 0.0000 -0.0281 -0.4892 0.0000 0.0000 0.0000 0.0000 0.0000 0.8717 0.0000 0.0000 0.0000 15. (0.00052) RY*( 2) F 1 s( 0.00%)p 1.00( 24.01%)d 3.16( 75.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0281 -0.4892 0.0000 0.0000 0.0000 0.0000 0.8717 0.0000 0.0000 16. (0.00007) RY*( 3) F 1 s( 70.86%)p 0.27( 19.04%)d 0.14( 10.10%) 17. (0.00003) RY*( 4) F 1 s( 15.44%)p 0.26( 4.01%)d 5.22( 80.55%) 18. (0.00000) RY*( 5) F 1 s( 24.32%)p 3.11( 75.67%)d 0.00( 0.01%) 19. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*( 7) F 1 s( 89.31%)p 0.02( 1.86%)d 0.10( 8.82%) 21. (0.00000) RY*( 8) F 1 s( 0.00%)p 1.00( 76.10%)d 0.31( 23.90%) 22. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(10) F 1 s( 0.00%)p 1.00( 76.10%)d 0.31( 23.90%) 24. (0.00515) RY*( 1)Cl 2 s( 0.00%)p 1.00( 6.56%)d14.24( 93.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.2562 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9666 0.0000 0.0000 0.0000 25. (0.00515) RY*( 2)Cl 2 s( 0.00%)p 1.00( 6.56%)d14.24( 93.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.2562 0.0000 0.0000 0.0000 0.0000 0.0000 0.9666 0.0000 0.0000 26. (0.00041) RY*( 3)Cl 2 s( 65.69%)p 0.38( 24.85%)d 0.14( 9.46%) 0.0000 0.0000 0.0189 0.8082 0.0577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1016 -0.4880 0.0000 0.0000 0.0000 0.0000 0.3076 27. (0.00000) RY*( 4)Cl 2 s( 0.00%)p 1.00( 93.44%)d 0.07( 6.56%) 28. (0.00001) RY*( 5)Cl 2 s( 21.40%)p 3.52( 75.31%)d 0.15( 3.29%) 29. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*( 7)Cl 2 s( 99.88%)p 0.00( 0.08%)d 0.00( 0.03%) 31. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 93.44%)d 0.07( 6.56%) 32. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00001) RY*(10)Cl 2 s( 12.20%)p 0.13( 1.64%)d 7.07( 86.17%) 34. (0.00000) BD*( 1) F 1 -Cl 2 ( 32.65%) 0.5714* F 1 s( 11.34%)p 7.77( 88.14%)d 0.05( 0.51%) ( 67.35%) -0.8206*Cl 2 s( 7.11%)p12.93( 91.85%)d 0.15( 1.05%) 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 ======================================================================================== 9. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 10. LP ( 3) F 1 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 8. LP ( 1) F 1 / 26. RY*( 3)Cl 2 0.51 1.85 0.027 9. LP ( 2) F 1 / 24. RY*( 1)Cl 2 4.16 1.28 0.065 10. LP ( 3) F 1 / 25. RY*( 2)Cl 2 4.16 1.28 0.065 12. LP ( 2)Cl 2 / 14. RY*( 1) F 1 0.65 2.00 0.032 13. LP ( 3)Cl 2 / 15. RY*( 2) F 1 0.65 2.00 0.032 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (FCl) 1. BD ( 1) F 1 -Cl 2 2.00000 -0.82369 2. CR ( 1) F 1 1.99998 -24.59183 3. CR ( 1)Cl 2 2.00000 -99.91315 4. CR ( 2)Cl 2 1.99998 -11.17363 5. CR ( 3)Cl 2 2.00000 -7.28689 6. CR ( 4)Cl 2 2.00000 -7.28689 7. CR ( 5)Cl 2 1.99998 -7.30396 8. LP ( 1) F 1 1.99960 -1.16954 26(v) 9. LP ( 2) F 1 1.99485 -0.44287 24(v) 10. LP ( 3) F 1 1.99485 -0.44287 25(v) 11. LP ( 1)Cl 2 1.99994 -0.85658 12. LP ( 2)Cl 2 1.99948 -0.35988 14(v) 13. LP ( 3)Cl 2 1.99948 -0.35988 15(v) 14. RY*( 1) F 1 0.00052 1.64329 15. RY*( 2) F 1 0.00052 1.64329 16. RY*( 3) F 1 0.00007 1.86442 17. RY*( 4) F 1 0.00003 2.32415 18. RY*( 5) F 1 0.00000 2.04051 19. RY*( 6) F 1 0.00000 1.80713 20. RY*( 7) F 1 0.00000 2.48313 21. RY*( 8) F 1 0.00000 1.39184 22. RY*( 9) F 1 0.00000 1.80713 23. RY*( 10) F 1 0.00000 1.39184 24. RY*( 1)Cl 2 0.00515 0.83625 25. RY*( 2)Cl 2 0.00515 0.83625 26. RY*( 3)Cl 2 0.00041 0.67680 27. RY*( 4)Cl 2 0.00000 0.47890 28. RY*( 5)Cl 2 0.00001 0.43829 29. RY*( 6)Cl 2 0.00000 0.82574 30. RY*( 7)Cl 2 0.00000 4.18040 31. RY*( 8)Cl 2 0.00000 0.47890 32. RY*( 9)Cl 2 0.00000 0.82574 33. RY*( 10)Cl 2 0.00001 0.93242 34. BD*( 1) F 1 -Cl 2 0.00000 0.00577 ------------------------------- Total Lewis 25.98815 ( 99.9544%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01185 ( 0.0456%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.065262155 0.000000000 0.000000000 2 17 -0.065262155 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.065262155 RMS 0.037679122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065262155 RMS 0.065262155 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.57486 ITU= 0 Eigenvalues --- 0.57486 RFO step: Lambda=-7.31590305D-03 EMin= 5.74860867D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07926684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96687 0.06526 0.00000 0.11210 0.11210 3.07897 Item Value Threshold Converged? Maximum Force 0.065262 0.000450 NO RMS Force 0.065262 0.000300 NO Maximum Displacement 0.056050 0.001800 NO RMS Displacement 0.079267 0.001200 NO Predicted change in Energy=-3.703919D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 5.314213 0.040650 0.000000 2 17 0 3.684892 0.040650 0.000000 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 -1.065325 2 17 0 0.000000 0.000000 0.563996 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 15.4644969 15.4644969 Standard basis: 6-31G(d,p) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 80 primitive gaussians, 34 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 49.6919381320 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 2.04D-02 NBF= 18 2 7 7 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 7 7 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\1styearlab\LQE_CLF_OPTF_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1064758. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -559.942049316 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.020420152 0.000000000 0.000000000 2 17 -0.020420152 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.020420152 RMS 0.011789580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020420152 RMS 0.020420152 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.67D-03 DEPred=-3.70D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3630D-01 Trust test= 1.26D+00 RLast= 1.12D-01 DXMaxT set to 3.36D-01 The second derivative matrix: R1 R1 0.40002 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.40002 RFO step: Lambda= 0.00000000D+00 EMin= 4.00017018D-01 Quartic linear search produced a step of 0.59034. Iteration 1 RMS(Cart)= 0.04679475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07897 0.02042 0.06618 0.00000 0.06618 3.14515 Item Value Threshold Converged? Maximum Force 0.020420 0.000450 NO RMS Force 0.020420 0.000300 NO Maximum Displacement 0.033089 0.001800 NO RMS Displacement 0.046795 0.001200 NO Predicted change in Energy=-4.754234D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 5.331723 0.040650 0.000000 2 17 0 3.667382 0.040650 0.000000 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 -1.088223 2 17 0 0.000000 0.000000 0.576118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.8205595 14.8205595 Standard basis: 6-31G(d,p) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 80 primitive gaussians, 34 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 48.6463587709 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 2.12D-02 NBF= 18 2 7 7 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 7 7 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\1styearlab\LQE_CLF_OPTF_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1064758. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -559.942695781 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000246145 0.000000000 0.000000000 2 17 0.000246145 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246145 RMS 0.000142112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000246145 RMS 0.000246145 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -6.46D-04 DEPred=-4.75D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 6.62D-02 DXNew= 5.6559D-01 1.9853D-01 Trust test= 1.36D+00 RLast= 6.62D-02 DXMaxT set to 3.36D-01 The second derivative matrix: R1 R1 0.31228 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.31228 RFO step: Lambda= 0.00000000D+00 EMin= 3.12284553D-01 Quartic linear search produced a step of -0.01309. Iteration 1 RMS(Cart)= 0.00061237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14515 -0.00025 -0.00087 0.00000 -0.00087 3.14428 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000246 0.000300 YES Maximum Displacement 0.000433 0.001800 YES RMS Displacement 0.000612 0.001200 YES Predicted change in Energy=-9.606120D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6643 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 5.331723 0.040650 0.000000 2 17 0 3.667382 0.040650 0.000000 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 -1.088223 2 17 0 0.000000 0.000000 0.576118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.8205595 14.8205595 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.63074 -24.74415 -9.54057 -7.31069 -7.29213 Alpha occ. eigenvalues -- -7.29213 -1.21864 -0.83311 -0.52314 -0.46713 Alpha occ. eigenvalues -- -0.46713 -0.32855 -0.32855 Alpha virt. eigenvalues -- -0.12150 0.32018 0.38366 0.41873 0.41873 Alpha virt. eigenvalues -- 0.74341 0.74341 0.81963 0.81963 0.86613 Alpha virt. eigenvalues -- 1.12562 1.24285 1.24285 1.57382 1.82430 Alpha virt. eigenvalues -- 1.82430 1.90392 1.90392 2.45155 3.72104 Alpha virt. eigenvalues -- 4.23945 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.63074 -24.74415 -9.54057 -7.31069 -7.29213 1 1 F 1S 0.00001 0.99305 -0.00007 -0.00005 0.00000 2 2S 0.00011 0.01962 -0.00003 -0.00107 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 5 2PZ 0.00004 0.00067 0.00013 -0.00043 0.00000 6 3S -0.00016 0.01484 0.00074 0.00185 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00021 9 3PZ 0.00003 -0.00012 -0.00154 0.00398 0.00000 10 4XX 0.00007 -0.00790 0.00009 -0.00105 0.00000 11 4YY 0.00007 -0.00790 0.00009 -0.00105 0.00000 12 4ZZ -0.00004 -0.00807 -0.00133 0.00217 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00053 16 2 Cl 1S 0.99600 -0.00001 -0.28471 -0.00233 0.00000 17 2S 0.01516 0.00003 1.02231 0.00863 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.99133 20 2PZ -0.00006 0.00011 -0.00784 0.99038 0.00000 21 3S -0.02103 -0.00052 0.07244 0.00062 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.02748 24 3PZ 0.00000 -0.00029 -0.00139 0.03090 0.00000 25 4S 0.00156 -0.00063 -0.01109 -0.00150 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 -0.00724 28 4PZ 0.00000 0.00052 0.00018 -0.00701 0.00000 29 5XX 0.00757 0.00019 -0.01670 0.00046 0.00000 30 5YY 0.00757 0.00019 -0.01670 0.00046 0.00000 31 5ZZ 0.00759 0.00065 -0.01493 -0.00262 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00052 6 7 8 9 10 O O O O O Eigenvalues -- -7.29213 -1.21864 -0.83311 -0.52314 -0.46713 1 1 F 1S 0.00000 -0.22161 0.08096 0.04257 0.00000 2 2S 0.00000 0.49576 -0.17786 -0.07884 0.00000 3 2PX -0.00002 0.00000 0.00000 0.00000 0.56811 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.07803 0.13993 0.49354 0.00000 6 3S 0.00000 0.47759 -0.23698 -0.16645 0.00000 7 3PX 0.00021 0.00000 0.00000 0.00000 0.39021 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.05365 0.07749 0.32958 0.00000 10 4XX 0.00000 0.00449 -0.00088 0.00202 0.00000 11 4YY 0.00000 0.00449 -0.00088 0.00202 0.00000 12 4ZZ 0.00000 0.03304 0.01236 0.03799 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00053 0.00000 0.00000 0.00000 0.02525 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Cl 1S 0.00000 0.02105 0.08198 -0.02046 0.00000 17 2S 0.00000 -0.09373 -0.36594 0.09624 0.00000 18 2PX 0.99133 0.00000 0.00000 0.00000 -0.13697 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.04535 0.00023 0.18397 0.00000 21 3S 0.00000 0.17841 0.76569 -0.19567 0.00000 22 3PX 0.02748 0.00000 0.00000 0.00000 0.34524 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.09435 -0.00455 -0.46014 0.00000 25 4S 0.00000 0.03437 0.27410 -0.17130 0.00000 26 4PX -0.00724 0.00000 0.00000 0.00000 0.16965 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00191 0.01855 -0.11711 0.00000 29 5XX 0.00000 -0.01384 -0.01342 -0.01324 0.00000 30 5YY 0.00000 -0.01384 -0.01342 -0.01324 0.00000 31 5ZZ 0.00000 0.02793 0.00384 0.05189 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ -0.00052 0.00000 0.00000 0.00000 -0.03830 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O V V Eigenvalues -- 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21 3S 0.00000 0.00000 0.00000 -0.22485 -1.40994 22 3PX 0.00000 0.00000 0.68620 0.00000 0.00000 23 3PY 0.34524 0.68620 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.62930 0.04484 25 4S 0.00000 0.00000 0.00000 -0.16391 1.90586 26 4PX 0.00000 0.00000 0.33475 0.00000 0.00000 27 4PY 0.16965 0.33475 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.53832 -0.34628 29 5XX 0.00000 0.00000 0.00000 -0.03967 -0.04021 30 5YY 0.00000 0.00000 0.00000 -0.03967 -0.04021 31 5ZZ 0.00000 0.00000 0.00000 0.09443 -0.20299 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.01795 0.00000 0.00000 34 5YZ -0.03830 0.01795 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.38366 0.41873 0.41873 0.74341 0.74341 1 1 F 1S -0.02081 0.00000 0.00000 0.00000 0.00000 2 2S -0.10658 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.05893 0.00000 0.32559 0.00000 4 2PY 0.00000 0.00000 -0.05893 0.00000 0.32559 5 2PZ -0.19282 0.00000 0.00000 0.00000 0.00000 6 3S 0.64643 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 -0.09960 0.00000 -0.22321 0.00000 8 3PY 0.00000 0.00000 -0.09960 0.00000 -0.22321 9 3PZ 0.12564 0.00000 0.00000 0.00000 0.00000 10 4XX -0.08492 0.00000 0.00000 0.00000 0.00000 11 4YY -0.08492 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.01633 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03001 0.00000 -0.15392 0.00000 15 4YZ 0.00000 0.00000 -0.03001 0.00000 -0.15392 16 2 Cl 1S -0.01168 0.00000 0.00000 0.00000 0.00000 17 2S 0.03542 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.29055 0.00000 -0.02590 0.00000 19 2PY 0.00000 0.00000 0.29055 0.00000 -0.02590 20 2PZ 0.27762 0.00000 0.00000 0.00000 0.00000 21 3S -0.17486 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 -1.13438 0.00000 0.09185 0.00000 23 3PY 0.00000 0.00000 -1.13438 0.00000 0.09185 24 3PZ -1.07819 0.00000 0.00000 0.00000 0.00000 25 4S 0.05178 0.00000 0.00000 0.00000 0.00000 26 4PX 0.00000 1.27196 0.00000 -0.03297 0.00000 27 4PY 0.00000 0.00000 1.27196 0.00000 -0.03297 28 4PZ 1.40353 0.00000 0.00000 0.00000 0.00000 29 5XX -0.05302 0.00000 0.00000 0.00000 0.00000 30 5YY -0.05302 0.00000 0.00000 0.00000 0.00000 31 5ZZ 0.06494 0.00000 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.06786 0.00000 0.89906 0.00000 34 5YZ 0.00000 0.00000 0.06786 0.00000 0.89906 21 22 23 24 25 V V V V V Eigenvalues -- 0.81963 0.81963 0.86613 1.12562 1.24285 1 1 F 1S 0.00000 0.00000 -0.00758 -0.08431 0.00000 2 2S 0.00000 0.00000 -0.97426 -1.15585 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.87757 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.06388 0.72034 0.00000 6 3S 0.00000 0.00000 1.54758 2.58549 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.08876 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.15778 -0.63087 0.00000 10 4XX 0.00000 0.03682 -0.41123 -0.56193 0.00000 11 4YY 0.00000 -0.03682 -0.41123 -0.56193 0.00000 12 4ZZ 0.00000 0.00000 -0.32518 -0.53910 0.00000 13 4XY 0.04252 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.14174 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Cl 1S 0.00000 0.00000 -0.00665 0.01343 0.00000 17 2S 0.00000 0.00000 0.00967 0.00089 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.01338 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.02904 0.05587 0.00000 21 3S 0.00000 0.00000 -0.14063 0.33234 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.07397 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.15246 -0.27859 0.00000 25 4S 0.00000 0.00000 0.11576 -0.50859 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00000 -0.26800 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 -0.16199 0.51604 0.00000 29 5XX 0.00000 0.86444 -0.41926 0.19827 0.00000 30 5YY 0.00000 -0.86444 -0.41926 0.19827 0.00000 31 5ZZ 0.00000 0.00000 0.81127 -0.31508 0.00000 32 5XY 0.99817 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.33459 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 1.24285 1.57382 1.82430 1.82430 1.90392 1 1 F 1S 0.00000 -0.09578 0.00000 0.00000 0.00000 2 2S 0.00000 -1.39185 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.87757 0.00000 0.00000 0.00000 -0.11531 5 2PZ 0.00000 -0.48791 0.00000 0.00000 0.00000 6 3S 0.00000 3.14899 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.08876 0.00000 0.00000 0.00000 0.17701 9 3PZ 0.00000 1.03242 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.30567 0.86545 0.00000 0.00000 11 4YY 0.00000 -0.30567 -0.86545 0.00000 0.00000 12 4ZZ 0.00000 -1.09363 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.99933 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.14174 0.00000 0.00000 0.00000 0.99685 16 2 Cl 1S 0.00000 0.00885 0.00000 0.00000 0.00000 17 2S 0.00000 0.02434 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.01338 0.00000 0.00000 0.00000 0.02425 20 2PZ 0.00000 -0.00584 0.00000 0.00000 0.00000 21 3S 0.00000 0.32358 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.07397 0.00000 0.00000 0.00000 -0.05977 24 3PZ 0.00000 0.06229 0.00000 0.00000 0.00000 25 4S 0.00000 -0.93404 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY -0.26800 0.00000 0.00000 0.00000 -0.11865 28 4PZ 0.00000 0.76081 0.00000 0.00000 0.00000 29 5XX 0.00000 0.16008 -0.05558 0.00000 0.00000 30 5YY 0.00000 0.16008 0.05558 0.00000 0.00000 31 5ZZ 0.00000 -0.37491 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00000 -0.06418 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.33459 0.00000 0.00000 0.00000 0.34889 31 32 33 34 V V V V Eigenvalues -- 1.90392 2.45155 3.72104 4.23945 1 1 F 1S 0.00000 -0.00590 -0.59545 0.02715 2 2S 0.00000 -0.95517 -1.37937 -0.09315 3 2PX -0.11531 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.38180 -0.21949 -0.06932 6 3S 0.00000 1.69257 6.61275 -0.12056 7 3PX 0.17701 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 1.01473 0.66094 0.20021 10 4XX 0.00000 -0.60128 -2.45917 -0.00752 11 4YY 0.00000 -0.60128 -2.45917 -0.00752 12 4ZZ 0.00000 0.82814 -2.08384 0.35273 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.99685 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 16 2 Cl 1S 0.00000 -0.03547 0.00998 0.16824 17 2S 0.00000 0.17634 -0.01698 -0.78817 18 2PX 0.02425 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.15913 -0.02004 -0.03726 21 3S 0.00000 -0.71893 0.36356 5.48903 22 3PX -0.05977 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.67093 0.19283 0.15676 25 4S 0.00000 -0.52302 -0.72596 0.03938 26 4PX -0.11865 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.30185 0.56623 -0.00822 29 5XX 0.00000 0.55792 -0.02815 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0.00000 0.00000 0.00028 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00028 16 17 18 19 20 16 2 Cl 1S 2.16133 17 2S -0.16562 2.39477 18 2PX 0.00000 0.00000 2.13978 19 2PY 0.00000 0.00000 0.00000 2.13978 20 2PZ 0.00000 0.00000 0.00000 0.00000 2.03362 21 3S 0.00065 -0.16254 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.12985 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.12985 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03796 25 4S 0.00214 -0.06715 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 -0.01684 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 -0.01684 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00405 29 5XX 0.00006 -0.00369 0.00000 0.00000 0.00000 30 5YY 0.00006 -0.00369 0.00000 0.00000 0.00000 31 5ZZ 0.00006 -0.00435 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 1.32419 22 3PX 0.00000 1.18162 23 3PY 0.00000 0.00000 1.18162 24 3PZ 0.00000 0.00000 0.00000 0.44322 25 4S 0.41078 0.00000 0.00000 0.00000 0.21158 26 4PX 0.00000 0.35971 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.35971 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.06668 0.00000 29 5XX -0.01672 0.00000 0.00000 0.00000 -0.00206 30 5YY -0.01672 0.00000 0.00000 0.00000 -0.00206 31 5ZZ -0.00504 0.00000 0.00000 0.00000 -0.00815 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4PX 0.28178 27 4PY 0.00000 0.28178 28 4PZ 0.00000 0.00000 0.02822 29 5XX 0.00000 0.00000 0.00000 0.00177 30 5YY 0.00000 0.00000 0.00000 0.00059 0.00177 31 5ZZ 0.00000 0.00000 0.00000 -0.00055 -0.00055 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 5ZZ 0.00755 32 5XY 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00358 34 5YZ 0.00000 0.00000 0.00000 0.00358 Gross orbital populations: 1 1 1 F 1S 1.99343 2 2S 0.96669 3 2PX 1.23326 4 2PY 1.23326 5 2PZ 0.77237 6 3S 0.98314 7 3PX 0.75231 8 3PY 0.75231 9 3PZ 0.53497 10 4XX 0.00484 11 4YY 0.00484 12 4ZZ 0.04297 13 4XY 0.00000 14 4XZ 0.00395 15 4YZ 0.00395 16 2 Cl 1S 1.99867 17 2S 1.98818 18 2PX 1.99335 19 2PY 1.99335 20 2PZ 1.98552 21 3S 1.52053 22 3PX 1.39834 23 3PY 1.39834 24 3PZ 0.63256 25 4S 0.49814 26 4PX 0.60840 27 4PY 0.60840 28 4PZ 0.10547 29 5XX -0.02304 30 5YY -0.02304 31 5ZZ 0.01377 32 5XY 0.00000 33 5XZ 0.01040 34 5YZ 0.01040 Condensed to atoms (all electrons): 1 2 1 F 9.198407 0.083875 2 Cl 0.083875 16.633844 Mulliken charges: 1 1 F -0.282282 2 Cl 0.282282 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.282282 2 Cl 0.282282 Electronic spatial extent (au): = 95.1816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9787 Tot= 0.9787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1092 YY= -17.1092 ZZ= -15.5091 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5334 YY= -0.5334 ZZ= 1.0667 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.3789 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2726 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2726 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8622 YYYY= -15.8622 ZZZZ= -62.6198 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2874 XXZZ= -14.4700 YYZZ= -14.4700 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.864635877088D+01 E-N=-1.428899113016D+03 KE= 5.578694438415D+02 Symmetry A1 KE= 4.526826062177D+02 Symmetry A2 KE=-1.409421944682D-50 Symmetry B1 KE= 5.259341881188D+01 Symmetry B2 KE= 5.259341881188D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.630741 136.907993 2 O -24.744146 37.086599 3 O -9.540569 21.555697 4 O -7.310685 20.531057 5 O -7.292132 20.562406 6 O -7.292132 20.562406 7 O -1.218645 3.708726 8 O -0.833110 3.530700 9 O -0.523138 3.020532 10 O -0.467126 2.842577 11 O -0.467126 2.842577 12 O -0.328555 2.891727 13 O -0.328555 2.891727 14 V -0.121505 3.374689 15 V 0.320175 2.043370 16 V 0.383663 2.666248 17 V 0.418726 2.581726 18 V 0.418726 2.581726 19 V 0.743406 2.822636 20 V 0.743406 2.822636 21 V 0.819631 2.620015 22 V 0.819634 2.620015 23 V 0.866127 2.870179 24 V 1.125615 3.831540 25 V 1.242854 4.358990 26 V 1.242854 4.358990 27 V 1.573816 3.246805 28 V 1.824298 2.807778 29 V 1.824299 2.807778 30 V 1.903923 3.103488 31 V 1.903923 3.103488 32 V 2.451555 5.452713 33 V 3.721042 10.989860 34 V 4.239454 14.741114 Total kinetic energy from orbitals= 5.578694438415D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 3724 in NPA, 4749 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99999 -24.60602 2 F 1 S Val( 2S) 1.94581 -1.26469 3 F 1 S Ryd( 3S) 0.00109 1.66428 4 F 1 S Ryd( 4S) 0.00002 3.21887 5 F 1 px Val( 2p) 1.99547 -0.42987 6 F 1 px Ryd( 3p) 0.00007 1.19559 7 F 1 py Val( 2p) 1.99547 -0.42987 8 F 1 py Ryd( 3p) 0.00007 1.19559 9 F 1 pz Val( 2p) 1.36255 -0.42389 10 F 1 pz Ryd( 3p) 0.00003 1.52268 11 F 1 dxy Ryd( 3d) 0.00000 1.82144 12 F 1 dxz Ryd( 3d) 0.00164 1.82566 13 F 1 dyz Ryd( 3d) 0.00164 1.82566 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.82144 15 F 1 dz2 Ryd( 3d) 0.00492 2.07652 16 Cl 2 S Cor( 1S) 2.00000 -100.36702 17 Cl 2 S Cor( 2S) 1.99999 -10.74952 18 Cl 2 S Val( 3S) 1.93580 -0.86816 19 Cl 2 S Ryd( 4S) 0.00438 0.41423 20 Cl 2 S Ryd( 5S) 0.00000 4.18454 21 Cl 2 px Cor( 2p) 2.00000 -7.29135 22 Cl 2 px Val( 3p) 1.99914 -0.36297 23 Cl 2 px Ryd( 4p) 0.00051 0.42525 24 Cl 2 py Cor( 2p) 2.00000 -7.29135 25 Cl 2 py Val( 3p) 1.99914 -0.36297 26 Cl 2 py Ryd( 4p) 0.00051 0.42525 27 Cl 2 pz Cor( 2p) 1.99999 -7.30880 28 Cl 2 pz Val( 3p) 0.73442 -0.30056 29 Cl 2 pz Ryd( 4p) 0.00586 0.47952 30 Cl 2 dxy Ryd( 3d) 0.00000 0.82249 31 Cl 2 dxz Ryd( 3d) 0.00317 0.85879 32 Cl 2 dyz Ryd( 3d) 0.00317 0.85879 33 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.82249 34 Cl 2 dz2 Ryd( 3d) 0.00517 1.08694 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.30877 1.99999 7.29930 0.00948 9.30877 Cl 2 0.30877 9.99997 6.66850 0.02276 16.69123 ======================================================================= * Total * 0.00000 11.99996 13.96780 0.03224 26.00000 Natural Population -------------------------------------------------------- Core 11.99996 ( 99.9996% of 12) Valence 13.96780 ( 99.7700% of 14) Natural Minimal Basis 25.96776 ( 99.8760% of 26) Natural Rydberg Basis 0.03224 ( 0.1240% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.95)2p( 5.35)3d( 0.01) Cl 2 [core]3S( 1.94)3p( 4.73)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 25.99265 0.00735 6 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99996 (100.000% of 12) Valence Lewis 13.99269 ( 99.948% of 14) ================== ============================ Total Lewis 25.99265 ( 99.972% of 26) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 26) Rydberg non-Lewis 0.00735 ( 0.028% of 26) ================== ============================ Total non-Lewis 0.00735 ( 0.028% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 -Cl 2 ( 65.73%) 0.8107* F 1 s( 7.85%)p11.69( 91.78%)d 0.05( 0.37%) 0.0000 0.2788 -0.0279 0.0004 0.0000 0.0000 0.0000 0.0000 0.9580 0.0008 0.0000 0.0000 0.0000 0.0000 0.0610 ( 34.27%) 0.5854*Cl 2 s( 5.37%)p17.49( 93.89%)d 0.14( 0.74%) 0.0000 0.0000 0.2181 -0.0782 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9646 0.0920 0.0000 0.0000 0.0000 0.0000 0.0863 2. (1.99999) CR ( 1) F 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99978) LP ( 1) F 1 s( 92.20%)p 0.08( 7.80%)d 0.00( 0.00%) 0.0000 0.9602 0.0053 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2793 0.0036 0.0000 0.0000 0.0000 0.0000 0.0016 9. (1.99683) LP ( 2) F 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0261 0.0000 0.0000 0.0000 10. (1.99683) LP ( 3) F 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0002 0.0000 0.0000 0.0000 0.0000 0.0261 0.0000 0.0000 11. (1.99996) LP ( 1)Cl 2 s( 95.17%)p 0.05( 4.83%)d 0.00( 0.00%) 0.0000 0.0000 0.9755 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2199 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0010 12. (1.99965) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0041 0.0000 0.0000 0.0000 13. (1.99965) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0041 0.0000 0.0000 14. (0.00035) RY*( 1) F 1 s( 0.00%)p 1.00( 19.97%)d 4.01( 80.03%) 0.0000 0.0000 0.0000 0.0000 -0.0232 -0.4463 0.0000 0.0000 0.0000 0.0000 0.0000 0.8946 0.0000 0.0000 0.0000 15. (0.00035) RY*( 2) F 1 s( 0.00%)p 1.00( 19.97%)d 4.01( 80.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0232 -0.4463 0.0000 0.0000 0.0000 0.0000 0.8946 0.0000 0.0000 16. (0.00006) RY*( 3) F 1 s( 46.18%)p 0.10( 4.52%)d 1.07( 49.31%) 17. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 80.10%)d 0.25( 19.90%) 18. (0.00000) RY*( 5) F 1 s( 1.74%)p55.07( 95.77%)d 1.43( 2.49%) 19. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*( 7) F 1 s( 67.48%)p 0.00( 0.03%)d 0.48( 32.49%) 21. (0.00001) RY*( 8) F 1 s( 84.56%)p 0.00( 0.09%)d 0.18( 15.35%) 22. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(10) F 1 s( 0.00%)p 1.00( 80.10%)d 0.25( 19.90%) 24. (0.00317) RY*( 1)Cl 2 s( 0.00%)p 1.00( 1.11%)d89.28( 98.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.1052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9944 0.0000 0.0000 0.0000 25. (0.00317) RY*( 2)Cl 2 s( 0.00%)p 1.00( 1.11%)d89.28( 98.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.1052 0.0000 0.0000 0.0000 0.0000 0.0000 0.9944 0.0000 0.0000 26. (0.00022) RY*( 3)Cl 2 s( 53.32%)p 0.36( 19.39%)d 0.51( 27.29%) 0.0000 0.0000 0.0073 0.7266 0.0721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0522 -0.4372 0.0000 0.0000 0.0000 0.0000 0.5224 27. (0.00000) RY*( 4)Cl 2 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 28. (0.00000) RY*( 5)Cl 2 s( 12.97%)p 6.21( 80.59%)d 0.50( 6.44%) 29. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*( 7)Cl 2 s( 99.78%)p 0.00( 0.00%)d 0.00( 0.22%) 31. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 32. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*(10)Cl 2 s( 33.41%)p 0.04( 1.30%)d 1.95( 65.30%) 34. (0.00000) BD*( 1) F 1 -Cl 2 ( 34.27%) 0.5854* F 1 s( 7.85%)p11.69( 91.78%)d 0.05( 0.37%) ( 65.73%) -0.8107*Cl 2 s( 5.37%)p17.49( 93.89%)d 0.14( 0.74%) 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 ======================================================================================== 9. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 10. LP ( 3) F 1 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 9. LP ( 2) F 1 / 24. RY*( 1)Cl 2 2.56 1.28 0.051 10. LP ( 3) F 1 / 25. RY*( 2)Cl 2 2.56 1.28 0.051 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (FCl) 1. BD ( 1) F 1 -Cl 2 2.00000 -0.72524 2. CR ( 1) F 1 1.99999 -24.60602 3. CR ( 1)Cl 2 2.00000 -100.36702 4. CR ( 2)Cl 2 1.99999 -10.74951 5. CR ( 3)Cl 2 2.00000 -7.29135 6. CR ( 4)Cl 2 2.00000 -7.29135 7. CR ( 5)Cl 2 1.99999 -7.30880 8. LP ( 1) F 1 1.99978 -1.18905 9. LP ( 2) F 1 1.99683 -0.43089 24(v) 10. LP ( 3) F 1 1.99683 -0.43089 25(v) 11. LP ( 1)Cl 2 1.99996 -0.85482 12. LP ( 2)Cl 2 1.99965 -0.36318 13. LP ( 3)Cl 2 1.99965 -0.36318 14. RY*( 1) F 1 0.00035 1.67488 15. RY*( 2) F 1 0.00035 1.67488 16. RY*( 3) F 1 0.00006 1.63415 17. RY*( 4) F 1 0.00000 1.34738 18. RY*( 5) F 1 0.00000 1.57718 19. RY*( 6) F 1 0.00000 1.82144 20. RY*( 7) F 1 0.00000 2.09142 21. RY*( 8) F 1 0.00001 3.17923 22. RY*( 9) F 1 0.00000 1.82144 23. RY*( 10) F 1 0.00000 1.34738 24. RY*( 1)Cl 2 0.00317 0.84536 25. RY*( 2)Cl 2 0.00317 0.84536 26. RY*( 3)Cl 2 0.00022 0.83298 27. RY*( 4)Cl 2 0.00000 0.43890 28. RY*( 5)Cl 2 0.00000 0.45412 29. RY*( 6)Cl 2 0.00000 0.82249 30. RY*( 7)Cl 2 0.00000 4.15122 31. RY*( 8)Cl 2 0.00000 0.43890 32. RY*( 9)Cl 2 0.00000 0.82249 33. RY*( 10)Cl 2 0.00000 0.70474 34. BD*( 1) F 1 -Cl 2 0.00000 -0.06565 ------------------------------- Total Lewis 25.99265 ( 99.9717%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00735 ( 0.0283%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-114|FOpt|RB3LYP|6-31G(d,p)|Cl1F1|QL2415|17- Mar-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||Title Card Required||0,1|F,5.3317229905,0. 04065041,0.|Cl,3.6673823295,0.04065041,0.||Version=EM64W-G09RevD.01|St ate=1-SG|HF=-559.9426958|RMSD=3.259e-009|RMSF=1.421e-004|Dipole=-0.385 0421,0.,0.|Quadrupole=0.7930756,-0.3965378,-0.3965378,0.,0.,0.|PG=C*V [C*(F1Cl1)]||@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 17 14:54:15 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\1styearlab\LQE_CLF_OPTF_POP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. F,0,5.3317229905,0.04065041,0. Cl,0,3.6673823295,0.04065041,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6643 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 5.331723 0.040650 0.000000 2 17 0 3.667382 0.040650 0.000000 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 -1.088223 2 17 0 0.000000 0.000000 0.576118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.8205595 14.8205595 Standard basis: 6-31G(d,p) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 80 primitive gaussians, 34 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 48.6463587709 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 2.12D-02 NBF= 18 2 7 7 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 7 7 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\1styearlab\LQE_CLF_OPTF_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=1064758. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -559.942695781 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 34 NOA= 13 NOB= 13 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1040042. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 3.03D-15 1.11D-08 XBig12= 1.62D+01 3.85D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 3.03D-15 1.11D-08 XBig12= 3.80D+00 7.77D-01. 6 vectors produced by pass 2 Test12= 3.03D-15 1.11D-08 XBig12= 1.61D-01 2.08D-01. 6 vectors produced by pass 3 Test12= 3.03D-15 1.11D-08 XBig12= 6.99D-03 2.74D-02. 6 vectors produced by pass 4 Test12= 3.03D-15 1.11D-08 XBig12= 1.46D-05 1.78D-03. 4 vectors produced by pass 5 Test12= 3.03D-15 1.11D-08 XBig12= 1.67D-08 5.80D-05. 4 vectors produced by pass 6 Test12= 3.03D-15 1.11D-08 XBig12= 1.10D-11 1.25D-06. 1 vectors produced by pass 7 Test12= 3.03D-15 1.11D-08 XBig12= 4.87D-15 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 39 with 6 vectors. Isotropic polarizability for W= 0.000000 10.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.63074 -24.74415 -9.54057 -7.31069 -7.29213 Alpha occ. eigenvalues -- -7.29213 -1.21864 -0.83311 -0.52314 -0.46713 Alpha occ. eigenvalues -- -0.46713 -0.32855 -0.32855 Alpha virt. eigenvalues -- -0.12150 0.32018 0.38366 0.41873 0.41873 Alpha virt. eigenvalues -- 0.74341 0.74341 0.81963 0.81963 0.86613 Alpha virt. eigenvalues -- 1.12562 1.24285 1.24285 1.57382 1.82430 Alpha virt. eigenvalues -- 1.82430 1.90392 1.90392 2.45155 3.72104 Alpha virt. eigenvalues -- 4.23945 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.63074 -24.74415 -9.54057 -7.31069 -7.29213 1 1 F 1S 0.00001 0.99305 -0.00007 -0.00005 0.00000 2 2S 0.00011 0.01962 -0.00003 -0.00107 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00004 0.00067 0.00013 -0.00043 0.00000 6 3S -0.00016 0.01484 0.00074 0.00185 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00021 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00003 -0.00012 -0.00154 0.00398 0.00000 10 4XX 0.00007 -0.00790 0.00009 -0.00105 0.00000 11 4YY 0.00007 -0.00790 0.00009 -0.00105 0.00000 12 4ZZ -0.00004 -0.00807 -0.00133 0.00217 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00053 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Cl 1S 0.99600 -0.00001 -0.28471 -0.00233 0.00000 17 2S 0.01516 0.00003 1.02231 0.00863 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.99133 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00006 0.00011 -0.00784 0.99038 0.00000 21 3S -0.02103 -0.00052 0.07244 0.00062 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.02748 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.00029 -0.00139 0.03090 0.00000 25 4S 0.00156 -0.00063 -0.01109 -0.00150 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00000 -0.00724 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00052 0.00018 -0.00701 0.00000 29 5XX 0.00757 0.00019 -0.01670 0.00046 0.00000 30 5YY 0.00757 0.00019 -0.01670 0.00046 0.00000 31 5ZZ 0.00759 0.00065 -0.01493 -0.00262 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00052 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.29213 -1.21864 -0.83311 -0.52314 -0.46713 1 1 F 1S 0.00000 -0.22161 0.08096 0.04257 0.00000 2 2S 0.00000 0.49576 -0.17786 -0.07884 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.56811 4 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.07803 0.13993 0.49354 0.00000 6 3S 0.00000 0.47759 -0.23698 -0.16645 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.39021 8 3PY 0.00021 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.05365 0.07749 0.32958 0.00000 10 4XX 0.00000 0.00449 -0.00088 0.00202 0.00000 11 4YY 0.00000 0.00449 -0.00088 0.00202 0.00000 12 4ZZ 0.00000 0.03304 0.01236 0.03799 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02525 15 4YZ -0.00053 0.00000 0.00000 0.00000 0.00000 16 2 Cl 1S 0.00000 0.02105 0.08198 -0.02046 0.00000 17 2S 0.00000 -0.09373 -0.36594 0.09624 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.13697 19 2PY 0.99133 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.04535 0.00023 0.18397 0.00000 21 3S 0.00000 0.17841 0.76569 -0.19567 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.34524 23 3PY 0.02748 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.09435 -0.00455 -0.46014 0.00000 25 4S 0.00000 0.03437 0.27410 -0.17130 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00000 0.16965 27 4PY -0.00724 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00191 0.01855 -0.11711 0.00000 29 5XX 0.00000 -0.01384 -0.01342 -0.01324 0.00000 30 5YY 0.00000 -0.01384 -0.01342 -0.01324 0.00000 31 5ZZ 0.00000 0.02793 0.00384 0.05189 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 -0.03830 34 5YZ -0.00052 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O V V Eigenvalues -- 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0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Cl 1S -0.00003 0.00000 0.00000 0.00002 0.00000 17 2S 0.00105 0.00000 0.00000 -0.00042 0.00000 18 2PX 0.00000 0.00028 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00028 0.00000 0.00000 20 2PZ 0.00022 0.00000 0.00000 -0.00573 0.00000 21 3S -0.01962 0.00000 0.00000 0.00267 -0.00003 22 3PX 0.00000 -0.01275 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.01275 0.00000 0.00000 24 3PZ -0.01516 0.00000 0.00000 0.11647 0.00026 25 4S -0.01253 0.00000 0.00000 -0.02237 -0.00015 26 4PX 0.00000 -0.01396 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 -0.01396 0.00000 0.00000 28 4PZ -0.01700 0.00000 0.00000 0.02131 0.00017 29 5XX -0.00016 0.00000 0.00000 -0.00200 0.00000 30 5YY -0.00016 0.00000 0.00000 -0.00200 0.00000 31 5ZZ 0.00160 0.00000 0.00000 0.01446 0.00003 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00537 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00537 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00018 12 4ZZ 0.00018 0.00552 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00128 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00128 16 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.00002 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 20 2PZ 0.00000 -0.00042 0.00000 0.00000 0.00000 21 3S -0.00003 0.00295 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00151 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00151 24 3PZ 0.00026 0.01242 0.00000 0.00000 0.00000 25 4S -0.00015 -0.00101 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00090 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00090 28 4PZ 0.00017 0.00324 0.00000 0.00000 0.00000 29 5XX 0.00000 -0.00013 0.00000 0.00000 0.00000 30 5YY 0.00000 -0.00013 0.00000 0.00000 0.00000 31 5ZZ 0.00003 0.00198 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00028 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00028 16 17 18 19 20 16 2 Cl 1S 2.16133 17 2S -0.16562 2.39477 18 2PX 0.00000 0.00000 2.13978 19 2PY 0.00000 0.00000 0.00000 2.13978 20 2PZ 0.00000 0.00000 0.00000 0.00000 2.03362 21 3S 0.00065 -0.16254 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.12985 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.12985 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03796 25 4S 0.00214 -0.06715 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 -0.01684 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 -0.01684 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00405 29 5XX 0.00006 -0.00369 0.00000 0.00000 0.00000 30 5YY 0.00006 -0.00369 0.00000 0.00000 0.00000 31 5ZZ 0.00006 -0.00435 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 1.32419 22 3PX 0.00000 1.18162 23 3PY 0.00000 0.00000 1.18162 24 3PZ 0.00000 0.00000 0.00000 0.44322 25 4S 0.41078 0.00000 0.00000 0.00000 0.21158 26 4PX 0.00000 0.35971 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.35971 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.06668 0.00000 29 5XX -0.01672 0.00000 0.00000 0.00000 -0.00206 30 5YY -0.01672 0.00000 0.00000 0.00000 -0.00206 31 5ZZ -0.00504 0.00000 0.00000 0.00000 -0.00815 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4PX 0.28178 27 4PY 0.00000 0.28178 28 4PZ 0.00000 0.00000 0.02822 29 5XX 0.00000 0.00000 0.00000 0.00177 30 5YY 0.00000 0.00000 0.00000 0.00059 0.00177 31 5ZZ 0.00000 0.00000 0.00000 -0.00055 -0.00055 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 5ZZ 0.00755 32 5XY 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00358 34 5YZ 0.00000 0.00000 0.00000 0.00358 Gross orbital populations: 1 1 1 F 1S 1.99343 2 2S 0.96669 3 2PX 1.23326 4 2PY 1.23326 5 2PZ 0.77237 6 3S 0.98314 7 3PX 0.75231 8 3PY 0.75231 9 3PZ 0.53497 10 4XX 0.00484 11 4YY 0.00484 12 4ZZ 0.04297 13 4XY 0.00000 14 4XZ 0.00395 15 4YZ 0.00395 16 2 Cl 1S 1.99867 17 2S 1.98818 18 2PX 1.99335 19 2PY 1.99335 20 2PZ 1.98552 21 3S 1.52053 22 3PX 1.39834 23 3PY 1.39834 24 3PZ 0.63256 25 4S 0.49814 26 4PX 0.60840 27 4PY 0.60840 28 4PZ 0.10547 29 5XX -0.02304 30 5YY -0.02304 31 5ZZ 0.01377 32 5XY 0.00000 33 5XZ 0.01040 34 5YZ 0.01040 Condensed to atoms (all electrons): 1 2 1 F 9.198407 0.083875 2 Cl 0.083875 16.633844 Mulliken charges: 1 1 F -0.282282 2 Cl 0.282282 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.282282 2 Cl 0.282282 APT charges: 1 1 F -0.209736 2 Cl 0.209736 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 F -0.209736 2 Cl 0.209736 Electronic spatial extent (au): = 95.1816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9787 Tot= 0.9787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1092 YY= -17.1092 ZZ= -15.5091 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5334 YY= -0.5334 ZZ= 1.0667 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.3789 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2726 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2726 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8622 YYYY= -15.8622 ZZZZ= -62.6198 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2874 XXZZ= -14.4700 YYZZ= -14.4700 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.864635877088D+01 E-N=-1.428899113003D+03 KE= 5.578694438473D+02 Symmetry A1 KE= 4.526826062235D+02 Symmetry A2 KE=-1.370409273781D-51 Symmetry B1 KE= 5.259341881187D+01 Symmetry B2 KE= 5.259341881187D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.630741 136.907993 2 O -24.744146 37.086599 3 O -9.540569 21.555697 4 O -7.310685 20.531057 5 O -7.292132 20.562406 6 O -7.292132 20.562406 7 O -1.218645 3.708726 8 O -0.833110 3.530700 9 O -0.523138 3.020532 10 O -0.467126 2.842577 11 O -0.467126 2.842577 12 O -0.328555 2.891727 13 O -0.328555 2.891727 14 V -0.121505 3.374689 15 V 0.320175 2.043370 16 V 0.383663 2.666248 17 V 0.418726 2.581726 18 V 0.418726 2.581726 19 V 0.743406 2.822636 20 V 0.743406 2.822636 21 V 0.819631 2.620015 22 V 0.819634 2.620015 23 V 0.866127 2.870179 24 V 1.125615 3.831540 25 V 1.242854 4.358990 26 V 1.242854 4.358990 27 V 1.573816 3.246805 28 V 1.824298 2.807778 29 V 1.824299 2.807778 30 V 1.903923 3.103488 31 V 1.903923 3.103488 32 V 2.451555 5.452713 33 V 3.721042 10.989860 34 V 4.239454 14.741114 Total kinetic energy from orbitals= 5.578694438473D+02 Exact polarizability: 7.372 0.000 7.372 0.000 0.000 16.885 Approx polarizability: 9.247 0.000 9.247 0.000 0.000 29.827 ******************************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: 3724 in NPA, 4749 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99999 -24.60602 2 F 1 S Val( 2S) 1.94581 -1.26469 3 F 1 S Ryd( 3S) 0.00109 1.66428 4 F 1 S Ryd( 4S) 0.00002 3.21887 5 F 1 px Val( 2p) 1.99547 -0.42987 6 F 1 px Ryd( 3p) 0.00007 1.19559 7 F 1 py Val( 2p) 1.99547 -0.42987 8 F 1 py Ryd( 3p) 0.00007 1.19559 9 F 1 pz Val( 2p) 1.36255 -0.42389 10 F 1 pz Ryd( 3p) 0.00003 1.52268 11 F 1 dxy Ryd( 3d) 0.00000 1.82144 12 F 1 dxz Ryd( 3d) 0.00164 1.82566 13 F 1 dyz Ryd( 3d) 0.00164 1.82566 14 F 1 dx2y2 Ryd( 3d) 0.00000 1.82144 15 F 1 dz2 Ryd( 3d) 0.00492 2.07652 16 Cl 2 S Cor( 1S) 2.00000 -100.36702 17 Cl 2 S Cor( 2S) 1.99999 -10.74952 18 Cl 2 S Val( 3S) 1.93580 -0.86816 19 Cl 2 S Ryd( 4S) 0.00438 0.41423 20 Cl 2 S Ryd( 5S) 0.00000 4.18454 21 Cl 2 px Cor( 2p) 2.00000 -7.29135 22 Cl 2 px Val( 3p) 1.99914 -0.36297 23 Cl 2 px Ryd( 4p) 0.00051 0.42525 24 Cl 2 py Cor( 2p) 2.00000 -7.29135 25 Cl 2 py Val( 3p) 1.99914 -0.36297 26 Cl 2 py Ryd( 4p) 0.00051 0.42525 27 Cl 2 pz Cor( 2p) 1.99999 -7.30880 28 Cl 2 pz Val( 3p) 0.73442 -0.30056 29 Cl 2 pz Ryd( 4p) 0.00586 0.47952 30 Cl 2 dxy Ryd( 3d) 0.00000 0.82249 31 Cl 2 dxz Ryd( 3d) 0.00317 0.85879 32 Cl 2 dyz Ryd( 3d) 0.00317 0.85879 33 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.82249 34 Cl 2 dz2 Ryd( 3d) 0.00517 1.08694 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.30877 1.99999 7.29930 0.00948 9.30877 Cl 2 0.30877 9.99997 6.66850 0.02276 16.69123 ======================================================================= * Total * 0.00000 11.99996 13.96780 0.03224 26.00000 Natural Population -------------------------------------------------------- Core 11.99996 ( 99.9996% of 12) Valence 13.96780 ( 99.7700% of 14) Natural Minimal Basis 25.96776 ( 99.8760% of 26) Natural Rydberg Basis 0.03224 ( 0.1240% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.95)2p( 5.35)3d( 0.01) Cl 2 [core]3S( 1.94)3p( 4.73)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 25.99265 0.00735 6 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99996 (100.000% of 12) Valence Lewis 13.99269 ( 99.948% of 14) ================== ============================ Total Lewis 25.99265 ( 99.972% of 26) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 26) Rydberg non-Lewis 0.00735 ( 0.028% of 26) ================== ============================ Total non-Lewis 0.00735 ( 0.028% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) F 1 -Cl 2 ( 65.73%) 0.8107* F 1 s( 7.85%)p11.69( 91.78%)d 0.05( 0.37%) 0.0000 0.2788 -0.0279 0.0004 0.0000 0.0000 0.0000 0.0000 0.9580 0.0008 0.0000 0.0000 0.0000 0.0000 0.0610 ( 34.27%) 0.5854*Cl 2 s( 5.37%)p17.49( 93.89%)d 0.14( 0.74%) 0.0000 0.0000 0.2181 -0.0782 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9646 0.0920 0.0000 0.0000 0.0000 0.0000 0.0863 2. (1.99999) CR ( 1) F 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99978) LP ( 1) F 1 s( 92.20%)p 0.08( 7.80%)d 0.00( 0.00%) 0.0000 0.9602 0.0053 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2793 0.0036 0.0000 0.0000 0.0000 0.0000 0.0016 9. (1.99683) LP ( 2) F 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0261 0.0000 0.0000 0.0000 10. (1.99683) LP ( 3) F 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0002 0.0000 0.0000 0.0000 0.0000 0.0261 0.0000 0.0000 11. (1.99996) LP ( 1)Cl 2 s( 95.17%)p 0.05( 4.83%)d 0.00( 0.00%) 0.0000 0.0000 0.9755 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2199 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0010 12. (1.99965) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0041 0.0000 0.0000 0.0000 13. (1.99965) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0041 0.0000 0.0000 14. (0.00035) RY*( 1) F 1 s( 0.00%)p 1.00( 19.97%)d 4.01( 80.03%) 0.0000 0.0000 0.0000 0.0000 -0.0232 -0.4463 0.0000 0.0000 0.0000 0.0000 0.0000 0.8946 0.0000 0.0000 0.0000 15. (0.00035) RY*( 2) F 1 s( 0.00%)p 1.00( 19.97%)d 4.01( 80.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0232 -0.4463 0.0000 0.0000 0.0000 0.0000 0.8946 0.0000 0.0000 16. (0.00006) RY*( 3) F 1 s( 46.18%)p 0.10( 4.52%)d 1.07( 49.31%) 17. (0.00000) RY*( 4) F 1 s( 0.00%)p 1.00( 80.10%)d 0.25( 19.90%) 18. (0.00000) RY*( 5) F 1 s( 1.74%)p55.07( 95.77%)d 1.43( 2.49%) 19. (0.00000) RY*( 6) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*( 7) F 1 s( 67.48%)p 0.00( 0.03%)d 0.48( 32.49%) 21. (0.00001) RY*( 8) F 1 s( 84.56%)p 0.00( 0.09%)d 0.18( 15.35%) 22. (0.00000) RY*( 9) F 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(10) F 1 s( 0.00%)p 1.00( 80.10%)d 0.25( 19.90%) 24. (0.00317) RY*( 1)Cl 2 s( 0.00%)p 1.00( 1.11%)d89.28( 98.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.1052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9944 0.0000 0.0000 0.0000 25. (0.00317) RY*( 2)Cl 2 s( 0.00%)p 1.00( 1.11%)d89.28( 98.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.1052 0.0000 0.0000 0.0000 0.0000 0.0000 0.9944 0.0000 0.0000 26. (0.00022) RY*( 3)Cl 2 s( 53.32%)p 0.36( 19.39%)d 0.51( 27.29%) 0.0000 0.0000 0.0073 0.7266 0.0721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0522 -0.4372 0.0000 0.0000 0.0000 0.0000 0.5224 27. (0.00000) RY*( 4)Cl 2 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 28. (0.00000) RY*( 5)Cl 2 s( 12.97%)p 6.21( 80.59%)d 0.50( 6.44%) 29. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*( 7)Cl 2 s( 99.78%)p 0.00( 0.00%)d 0.00( 0.22%) 31. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 32. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*(10)Cl 2 s( 33.41%)p 0.04( 1.30%)d 1.95( 65.30%) 34. (0.00000) BD*( 1) F 1 -Cl 2 ( 34.27%) 0.5854* F 1 s( 7.85%)p11.69( 91.78%)d 0.05( 0.37%) ( 65.73%) -0.8107*Cl 2 s( 5.37%)p17.49( 93.89%)d 0.14( 0.74%) 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 ======================================================================================== 9. LP ( 2) F 1 -- -- 90.0 0.0 -- -- -- -- 10. LP ( 3) F 1 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 9. LP ( 2) F 1 / 24. RY*( 1)Cl 2 2.56 1.28 0.051 10. LP ( 3) F 1 / 25. RY*( 2)Cl 2 2.56 1.28 0.051 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (FCl) 1. BD ( 1) F 1 -Cl 2 2.00000 -0.72524 2. CR ( 1) F 1 1.99999 -24.60602 3. CR ( 1)Cl 2 2.00000 -100.36702 4. CR ( 2)Cl 2 1.99999 -10.74951 5. CR ( 3)Cl 2 2.00000 -7.29135 6. CR ( 4)Cl 2 2.00000 -7.29135 7. CR ( 5)Cl 2 1.99999 -7.30880 8. LP ( 1) F 1 1.99978 -1.18905 9. LP ( 2) F 1 1.99683 -0.43089 24(v) 10. LP ( 3) F 1 1.99683 -0.43089 25(v) 11. LP ( 1)Cl 2 1.99996 -0.85482 12. LP ( 2)Cl 2 1.99965 -0.36318 13. LP ( 3)Cl 2 1.99965 -0.36318 14. RY*( 1) F 1 0.00035 1.67488 15. RY*( 2) F 1 0.00035 1.67488 16. RY*( 3) F 1 0.00006 1.63415 17. RY*( 4) F 1 0.00000 1.34738 18. RY*( 5) F 1 0.00000 1.57718 19. RY*( 6) F 1 0.00000 1.82144 20. RY*( 7) F 1 0.00000 2.09142 21. RY*( 8) F 1 0.00001 3.17922 22. RY*( 9) F 1 0.00000 1.82144 23. RY*( 10) F 1 0.00000 1.34738 24. RY*( 1)Cl 2 0.00317 0.84536 25. RY*( 2)Cl 2 0.00317 0.84536 26. RY*( 3)Cl 2 0.00022 0.83298 27. RY*( 4)Cl 2 0.00000 0.43890 28. RY*( 5)Cl 2 0.00000 0.45412 29. RY*( 6)Cl 2 0.00000 0.82249 30. RY*( 7)Cl 2 0.00000 4.15122 31. RY*( 8)Cl 2 0.00000 0.43890 32. RY*( 9)Cl 2 0.00000 0.82249 33. RY*( 10)Cl 2 0.00000 0.70474 34. BD*( 1) F 1 -Cl 2 0.00000 -0.06565 ------------------------------- Total Lewis 25.99265 ( 99.9717%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00735 ( 0.0283%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0038 0.0038 0.0060 10.3347 10.3347 780.9974 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.5160500 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 SG Frequencies -- 780.9974 Red. masses -- 22.6381 Frc consts -- 8.1356 IR Inten -- 11.6966 Atom AN X Y Z 1 9 0.00 0.00 0.88 2 17 0.00 0.00 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 9 and mass 18.99840 Atom 2 has atomic number 17 and mass 34.96885 Molecular mass: 53.96726 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 121.77281 121.77281 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 0.71127 Rotational constant (GHZ): 14.820560 Zero-point vibrational energy 4671.4 (Joules/Mol) 1.11649 (Kcal/Mol) Vibrational temperatures: 1123.68 (Kelvin) Zero-point correction= 0.001779 (Hartree/Particle) Thermal correction to Energy= 0.004224 Thermal correction to Enthalpy= 0.005168 Thermal correction to Gibbs Free Energy= -0.019581 Sum of electronic and zero-point Energies= -559.940917 Sum of electronic and thermal Energies= -559.938472 Sum of electronic and thermal Enthalpies= -559.937528 Sum of electronic and thermal Free Energies= -559.962277 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.650 5.651 52.089 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.880 Rotational 0.592 1.987 13.987 Vibrational 1.169 0.683 0.223 Q Log10(Q) Ln(Q) Total Bot 0.101577D+10 9.006796 20.738914 Total V=0 0.668635D+10 9.825189 22.623334 Vib (Bot) 0.155506D+00 -0.808253 -1.861071 Vib (V=0) 0.102362D+01 0.010140 0.023349 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.155830D+08 7.192651 16.561690 Rotational 0.419178D+03 2.622398 6.038295 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000246141 0.000000000 0.000000000 2 17 0.000246141 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246141 RMS 0.000142110 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000246141 RMS 0.000246141 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: R1 R1 0.28416 ITU= 0 Eigenvalues --- 0.28416 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14515 -0.00025 0.00000 -0.00087 -0.00087 3.14428 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000246 0.000300 YES Maximum Displacement 0.000433 0.001800 YES RMS Displacement 0.000613 0.001200 YES Predicted change in Energy=-1.066054D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6643 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-114|Freq|RB3LYP|6-31G(d,p)|Cl1F1|QL2415|17- Mar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||Title Card Required||0,1|F,5.3317229905,0.04065041,0.|Cl ,3.6673823295,0.04065041,0.||Version=EM64W-G09RevD.01|State=1-SG|HF=-5 59.9426958|RMSD=1.171e-009|RMSF=1.421e-004|ZeroPoint=0.0017792|Thermal =0.0042238|Dipole=-0.3850423,0.,0.|DipoleDeriv=-0.384315,0.,0.,0.,-0.1 224463,0.,0.,0.,-0.1224463,0.384315,0.,0.,0.,0.1224463,0.,0.,0.,0.1224 463|Polar=16.8849734,0.,7.3722426,0.,0.,7.3722426|PG=C*V [C*(F1Cl1)]|N Imag=0||0.28415724,0.,0.00004976,0.,0.,0.00004976,-0.28415724,0.,0.,0. 28415724,0.,-0.00004976,0.,0.,0.00004976,0.,0.,-0.00004976,0.,0.,0.000 04976||0.00024614,0.,0.,-0.00024614,0.,0.|||@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 17 14:54:23 2016.