Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5720. 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. 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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 22-Feb-2018 ****************************************** %chk=H:\1st Year Labs\LChandler_ClF3_optf_pop3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ult rafine pop=(full,nbo) ---------------------------------------------------------------------- 1/10=4,14=-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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1,40=1/1,7; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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; ----------------- ClF3 Optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0.35604 0.60372 0. F -0.42896 1.96338 0. F -0.42896 -0.75594 0. F 1.92604 0.60372 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.57 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.57 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.57 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 17 0 0.356037 0.603715 0.000000 2 9 0 -0.428963 1.963375 0.000000 3 9 0 -0.428963 -0.755945 0.000000 4 9 0 1.926037 0.603715 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.570000 0.000000 3 F 1.570000 2.719320 0.000000 4 F 1.570000 2.719320 2.719320 0.000000 Stoichiometry ClF3 Framework group D3H[O(Cl),3C2(F)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 9 0 0.000000 1.570000 0.000000 3 9 0 -1.359660 -0.785000 0.000000 4 9 0 1.359660 -0.785000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1946477 7.1946477 3.5973238 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 201.9960803584 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 8.22D-03 NBF= 29 6 18 11 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 18 11 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 (A1') (E') (E') (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (A2") Virtual (E') (E') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A1') (E') (E') (A2') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=3090094. 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) = -759.381757240 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 64 NOA= 22 NOB= 22 NVA= 42 NVB= 42 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=3056988. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 6 vectors produced by pass 0 Test12= 1.03D-14 1.11D-08 XBig12= 1.73D-01 1.82D-01. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.03D-14 1.11D-08 XBig12= 1.89D-01 2.22D-01. 6 vectors produced by pass 2 Test12= 1.03D-14 1.11D-08 XBig12= 6.37D-03 3.69D-02. 6 vectors produced by pass 3 Test12= 1.03D-14 1.11D-08 XBig12= 1.84D-04 6.45D-03. 6 vectors produced by pass 4 Test12= 1.03D-14 1.11D-08 XBig12= 7.92D-06 7.88D-04. 6 vectors produced by pass 5 Test12= 1.03D-14 1.11D-08 XBig12= 4.32D-07 1.87D-04. 6 vectors produced by pass 6 Test12= 1.03D-14 1.11D-08 XBig12= 6.55D-09 2.39D-05. 3 vectors produced by pass 7 Test12= 1.03D-14 1.11D-08 XBig12= 1.18D-10 3.58D-06. 2 vectors produced by pass 8 Test12= 1.03D-14 1.11D-08 XBig12= 3.37D-13 2.26D-07. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 47 with 6 vectors. 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 (A1') (E') (E') (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (A2") Virtual (E') (E') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.77380 -24.72310 -24.72310 -24.72310 -9.66641 Alpha occ. eigenvalues -- -7.43357 -7.43357 -7.40841 -1.30007 -1.23266 Alpha occ. eigenvalues -- -1.23266 -0.85708 -0.61827 -0.61827 -0.55079 Alpha occ. eigenvalues -- -0.47075 -0.47075 -0.44971 -0.44971 -0.43335 Alpha occ. eigenvalues -- -0.30829 -0.29712 Alpha virt. eigenvalues -- -0.04007 -0.04007 0.27897 0.38019 0.38019 Alpha virt. eigenvalues -- 0.39178 0.66159 0.66159 0.80864 0.80864 Alpha virt. eigenvalues -- 0.82828 1.11606 1.11606 1.13028 1.20589 Alpha virt. eigenvalues -- 1.21409 1.21409 1.27296 1.27296 1.31227 Alpha virt. eigenvalues -- 1.67016 1.67016 1.67874 1.73242 1.79045 Alpha virt. eigenvalues -- 1.79045 1.79732 1.80024 1.80024 1.81102 Alpha virt. eigenvalues -- 1.89270 1.97584 1.97584 2.14139 2.14139 Alpha virt. eigenvalues -- 2.52264 2.69502 2.69502 3.86619 4.01136 Alpha virt. eigenvalues -- 4.01136 4.40965 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (E')--O (E')--O (A1')--O (A1')--O Eigenvalues -- -101.77380 -24.72310 -24.72310 -24.72310 -9.66641 1 1 Cl 1S 0.99601 0.00000 0.00000 0.00000 -0.28481 2 2S 0.01515 0.00000 0.00000 0.00002 1.02285 3 2PX 0.00000 0.00016 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.00016 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02113 0.00000 0.00000 -0.00068 0.06904 7 3PX 0.00000 -0.00056 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00056 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00159 0.00000 0.00000 -0.00143 -0.00960 11 4PX 0.00000 0.00105 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.00105 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00772 0.00000 -0.00040 0.00072 -0.01349 15 5YY 0.00772 0.00000 0.00040 0.00072 -0.01349 16 5ZZ 0.00761 0.00000 0.00000 0.00028 -0.01629 17 5XY 0.00000 0.00046 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00002 0.00000 0.81073 0.57331 -0.00002 21 2S 0.00015 0.00000 0.01585 0.01136 0.00020 22 2PX 0.00000 0.00005 0.00000 0.00000 0.00000 23 2PY -0.00003 0.00000 -0.00039 -0.00031 -0.00011 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00023 0.00000 0.01315 0.00881 -0.00044 26 3PX 0.00000 -0.00022 0.00000 0.00000 0.00000 27 3PY 0.00003 0.00000 0.00005 0.00001 0.00179 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00011 0.00000 -0.00672 -0.00463 0.00024 30 4YY -0.00010 0.00000 -0.00697 -0.00474 -0.00088 31 4ZZ 0.00012 0.00000 -0.00675 -0.00459 0.00029 32 4XY 0.00000 0.00008 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00002 0.70211 -0.40536 0.57331 -0.00002 36 2S 0.00015 0.01373 -0.00793 0.01136 0.00020 37 2PX 0.00003 0.00031 -0.00015 0.00027 0.00010 38 2PY 0.00002 0.00015 -0.00013 0.00016 0.00005 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00023 0.01139 -0.00657 0.00881 -0.00044 41 3PX -0.00002 -0.00009 -0.00007 -0.00001 -0.00155 42 3PY -0.00001 0.00007 0.00018 -0.00001 -0.00090 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00005 -0.00601 0.00341 -0.00471 -0.00060 45 4YY 0.00006 -0.00585 0.00344 -0.00466 -0.00004 46 4ZZ 0.00012 -0.00584 0.00337 -0.00459 0.00029 47 4XY -0.00011 -0.00009 0.00010 -0.00006 -0.00056 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00002 -0.70211 -0.40536 0.57331 -0.00002 51 2S 0.00015 -0.01373 -0.00793 0.01136 0.00020 52 2PX -0.00003 0.00031 0.00015 -0.00027 -0.00010 53 2PY 0.00002 -0.00015 -0.00013 0.00016 0.00005 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00023 -0.01139 -0.00657 0.00881 -0.00044 56 3PX 0.00002 -0.00009 0.00007 0.00001 0.00155 57 3PY -0.00001 -0.00007 0.00018 -0.00001 -0.00090 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.00005 0.00601 0.00341 -0.00471 -0.00060 60 4YY 0.00006 0.00585 0.00344 -0.00466 -0.00004 61 4ZZ 0.00012 0.00584 0.00337 -0.00459 0.00029 62 4XY 0.00011 -0.00009 -0.00010 0.00006 0.00056 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (E')--O (E')--O (A2")--O (A1')--O (E')--O Eigenvalues -- -7.43357 -7.43357 -7.40841 -1.30007 -1.23266 1 1 Cl 1S 0.00000 0.00000 0.00000 0.04271 0.00000 2 2S 0.00000 0.00000 0.00000 -0.18939 0.00000 3 2PX 0.99035 0.00000 0.00000 0.00000 0.07703 4 2PY 0.00000 0.99035 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.99170 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.37244 0.00000 7 3PX 0.03175 0.00000 0.00000 0.00000 -0.16232 8 3PY 0.00000 0.03175 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.02630 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.04165 0.00000 11 4PX -0.00581 0.00000 0.00000 0.00000 0.00214 12 4PY 0.00000 -0.00581 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -0.00669 0.00000 0.00000 14 5XX 0.00000 -0.00187 0.00000 0.01138 0.00000 15 5YY 0.00000 0.00187 0.00000 0.01138 0.00000 16 5ZZ 0.00000 0.00000 0.00000 -0.03342 0.00000 17 5XY -0.00216 0.00000 0.00000 0.00000 0.03799 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00003 0.00000 -0.11166 0.00000 21 2S 0.00000 0.00101 0.00000 0.24543 0.00000 22 2PX 0.00005 0.00000 0.00000 0.00000 -0.00421 23 2PY 0.00000 -0.00025 0.00000 -0.06198 0.00000 24 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 25 3S 0.00000 -0.00266 0.00000 0.23353 0.00000 26 3PX -0.00027 0.00000 0.00000 0.00000 -0.00416 27 3PY 0.00000 0.00439 0.00000 -0.04105 0.00000 28 3PZ 0.00000 0.00000 0.00013 0.00000 0.00000 29 4XX 0.00000 0.00096 0.00000 0.00281 0.00000 30 4YY 0.00000 -0.00193 0.00000 0.02021 0.00000 31 4ZZ 0.00000 0.00093 0.00000 0.00059 0.00000 32 4XY 0.00073 0.00000 0.00000 0.00000 0.00134 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00058 0.00000 0.00000 35 3 F 1S -0.00003 -0.00002 0.00000 -0.11166 -0.15901 36 2S -0.00087 -0.00051 0.00000 0.24543 0.35545 37 2PX -0.00017 -0.00013 0.00000 0.05367 0.05307 38 2PY -0.00013 -0.00003 0.00000 0.03099 0.03307 39 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 40 3S 0.00230 0.00133 0.00000 0.23353 0.33930 41 3PX 0.00322 0.00202 0.00000 0.03555 0.03202 42 3PY 0.00202 0.00089 0.00000 0.02052 0.02089 43 3PZ 0.00000 0.00000 0.00013 0.00000 0.00000 44 4XX 0.00077 0.00108 0.00000 0.01586 0.01772 45 4YY 0.00007 -0.00059 0.00000 0.00716 0.01095 46 4ZZ -0.00080 -0.00046 0.00000 0.00059 0.00442 47 4XY 0.00144 0.00041 0.00000 0.00870 0.00811 48 4XZ 0.00000 0.00000 -0.00050 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.00029 0.00000 0.00000 50 4 F 1S 0.00003 -0.00002 0.00000 -0.11166 0.15901 51 2S 0.00087 -0.00051 0.00000 0.24543 -0.35545 52 2PX -0.00017 0.00013 0.00000 -0.05367 0.05307 53 2PY 0.00013 -0.00003 0.00000 0.03099 -0.03307 54 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 55 3S -0.00230 0.00133 0.00000 0.23353 -0.33930 56 3PX 0.00322 -0.00202 0.00000 -0.03555 0.03202 57 3PY -0.00202 0.00089 0.00000 0.02052 -0.02089 58 3PZ 0.00000 0.00000 0.00013 0.00000 0.00000 59 4XX -0.00077 0.00108 0.00000 0.01586 -0.01772 60 4YY -0.00007 -0.00059 0.00000 0.00716 -0.01095 61 4ZZ 0.00080 -0.00046 0.00000 0.00059 -0.00442 62 4XY 0.00144 -0.00041 0.00000 -0.00870 0.00811 63 4XZ 0.00000 0.00000 0.00050 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00029 0.00000 0.00000 11 12 13 14 15 (E')--O (A1')--O (E')--O (E')--O (A2")--O Eigenvalues -- -1.23266 -0.85708 -0.61827 -0.61827 -0.55079 1 1 Cl 1S 0.00000 0.07097 0.00000 0.00000 0.00000 2 2S 0.00000 -0.31036 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.18842 0.00000 0.00000 4 2PY -0.07703 0.00000 0.00000 -0.18842 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.20193 6 3S 0.00000 0.70199 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.47736 0.00000 0.00000 8 3PY 0.16232 0.00000 0.00000 0.47736 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.51693 10 4S 0.00000 0.18126 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.08060 0.00000 0.00000 12 4PY -0.00214 0.00000 0.00000 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0.00140 61 4ZZ 0.00139 0.00000 0.00000 0.00000 -0.00315 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PX 0.36726 57 3PY 0.00000 0.38399 58 3PZ 0.00000 0.00000 0.46338 59 4XX 0.00000 0.00000 0.00000 0.00436 60 4YY 0.00000 0.00000 0.00000 0.00025 0.00239 61 4ZZ 0.00000 0.00000 0.00000 0.00025 0.00029 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 4ZZ 0.00087 62 4XY 0.00000 0.00145 63 4XZ 0.00000 0.00000 0.00134 64 4YZ 0.00000 0.00000 0.00000 0.00045 Gross orbital populations: 1 1 1 Cl 1S 1.99873 2 2S 1.99059 3 2PX 1.98620 4 2PY 1.98620 5 2PZ 1.99472 6 3S 1.68437 7 3PX 0.72483 8 3PY 0.72483 9 3PZ 1.53378 10 4S 0.43657 11 4PX 0.13076 12 4PY 0.13076 13 4PZ 0.47501 14 5XX 0.02584 15 5YY 0.02584 16 5ZZ 0.03094 17 5XY 0.07793 18 5XZ 0.02756 19 5YZ 0.02756 20 2 F 1S 1.99332 21 2S 0.95963 22 2PX 1.09312 23 2PY 0.98201 24 2PZ 1.21432 25 3S 0.96238 26 3PX 0.72720 27 3PY 0.57201 28 3PZ 0.76045 29 4XX 0.00891 30 4YY 0.04019 31 4ZZ 0.00468 32 4XY 0.00510 33 4XZ 0.00002 34 4YZ 0.00566 35 3 F 1S 1.99332 36 2S 0.95963 37 2PX 1.00979 38 2PY 1.06534 39 2PZ 1.21432 40 3S 0.96238 41 3PX 0.61080 42 3PY 0.68840 43 3PZ 0.76045 44 4XX 0.03212 45 4YY 0.01648 46 4ZZ 0.00468 47 4XY 0.00560 48 4XZ 0.00425 49 4YZ 0.00143 50 4 F 1S 1.99332 51 2S 0.95963 52 2PX 1.00979 53 2PY 1.06534 54 2PZ 1.21432 55 3S 0.96238 56 3PX 0.61080 57 3PY 0.68840 58 3PZ 0.76045 59 4XX 0.03212 60 4YY 0.01648 61 4ZZ 0.00468 62 4XY 0.00560 63 4XZ 0.00425 64 4YZ 0.00143 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 16.445780 -0.144252 -0.144252 -0.144252 2 F -0.144252 9.461357 0.005943 0.005943 3 F -0.144252 0.005943 9.461357 0.005943 4 F -0.144252 0.005943 0.005943 9.461357 Mulliken charges: 1 1 Cl 0.986976 2 F -0.328992 3 F -0.328992 4 F -0.328992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.986976 2 F -0.328992 3 F -0.328992 4 F -0.328992 APT charges: 1 1 Cl 0.678324 2 F -0.226108 3 F -0.226108 4 F -0.226108 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 0.678324 2 F -0.226108 3 F -0.226108 4 F -0.226108 Electronic spatial extent (au): = 298.1933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.8330 YY= -27.8330 ZZ= -25.7499 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6943 YY= -0.6943 ZZ= 1.3887 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.9539 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.9539 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -125.8453 YYYY= -125.8453 ZZZZ= -19.1647 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.9484 XXZZ= -23.5176 YYZZ= -23.5176 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.019960803584D+02 E-N=-2.211155592049D+03 KE= 7.571512269654D+02 Symmetry A1 KE= 5.494190511054D+02 Symmetry A2 KE= 6.327817481074D+00 Symmetry B1 KE= 1.416393438344D+02 Symmetry B2 KE= 5.976501454448D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -101.773801 136.909699 2 (E')--O -24.723102 37.080174 3 (E')--O -24.723102 37.080174 4 (A1')--O -24.723098 37.082400 5 (A1')--O -9.666412 21.570707 6 (E')--O -7.433574 20.529975 7 (E')--O -7.433574 20.529975 8 (A2")--O -7.408409 20.575644 9 (A1')--O -1.300070 3.400310 10 (E')--O -1.232659 3.755243 11 (E')--O -1.232659 3.755243 12 (A1')--O -0.857083 4.114440 13 (E')--O -0.618268 3.165081 14 (E')--O -0.618268 3.165081 15 (A2")--O -0.550789 2.518797 16 (E')--O -0.470746 2.998888 17 (E')--O -0.470746 2.998888 18 (E")--O -0.449713 3.163909 19 (E")--O -0.449713 3.163909 20 (A2')--O -0.433346 3.290311 21 (A1')--O -0.308293 4.102607 22 (A2")--O -0.297120 3.624158 23 (E')--V -0.040073 4.040419 24 (E')--V -0.040073 4.040419 25 (A1')--V 0.278975 1.951881 26 (E')--V 0.380195 2.602666 27 (E')--V 0.380195 2.602666 28 (A2")--V 0.391781 2.398587 29 (E")--V 0.661590 2.900478 30 (E")--V 0.661590 2.900478 31 (E')--V 0.808644 3.181536 32 (E')--V 0.808644 3.181536 33 (A1')--V 0.828279 2.854718 34 (E')--V 1.116058 3.810725 35 (E')--V 1.116058 3.810725 36 (A1')--V 1.130285 3.964894 37 (A2')--V 1.205888 4.710492 38 (E")--V 1.214095 4.333856 39 (E")--V 1.214095 4.333856 40 (E')--V 1.272961 4.299490 41 (E')--V 1.272961 4.299490 42 (A2")--V 1.312267 4.536203 43 (E')--V 1.670158 3.301761 44 (E')--V 1.670158 3.301761 45 (A1')--V 1.678738 3.153072 46 (A2')--V 1.732424 2.834280 47 (E")--V 1.790453 2.803815 48 (E")--V 1.790453 2.803815 49 (A1")--V 1.797321 2.802309 50 (E')--V 1.800237 2.816607 51 (E')--V 1.800237 2.816607 52 (A1')--V 1.811022 2.883532 53 (A2")--V 1.892699 3.188073 54 (E")--V 1.975837 3.255950 55 (E")--V 1.975837 3.255950 56 (E')--V 2.141394 3.896784 57 (E')--V 2.141394 3.896784 58 (A1')--V 2.522644 6.335739 59 (E')--V 2.695018 5.744974 60 (E')--V 2.695018 5.744974 61 (A1')--V 3.866192 11.454897 62 (E')--V 4.011363 11.619936 63 (E')--V 4.011363 11.619936 64 (A1')--V 4.409653 14.002365 Total kinetic energy from orbitals= 7.571512269654D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.262 0.000 46.262 0.000 0.000 12.559 ******************************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: ClF3 Optimisation Storage needed: 12664 in NPA, 16611 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -99.32184 2 Cl 1 S Cor( 2S) 1.99997 -12.05485 3 Cl 1 S Val( 3S) 1.99392 -0.86661 4 Cl 1 S Ryd( 4S) 0.03751 0.34136 5 Cl 1 S Ryd( 5S) 0.00001 4.23615 6 Cl 1 px Cor( 2p) 1.99998 -7.42835 7 Cl 1 px Val( 3p) 0.74918 -0.31516 8 Cl 1 px Ryd( 4p) 0.01185 0.44287 9 Cl 1 py Cor( 2p) 1.99998 -7.42835 10 Cl 1 py Val( 3p) 0.74918 -0.31516 11 Cl 1 py Ryd( 4p) 0.01185 0.44287 12 Cl 1 pz Cor( 2p) 1.99999 -7.40598 13 Cl 1 pz Val( 3p) 1.99577 -0.42135 14 Cl 1 pz Ryd( 4p) 0.00308 0.39391 15 Cl 1 dxy Ryd( 3d) 0.02300 0.86737 16 Cl 1 dxz Ryd( 3d) 0.00881 0.74500 17 Cl 1 dyz Ryd( 3d) 0.00881 0.74500 18 Cl 1 dx2y2 Ryd( 3d) 0.02300 0.86737 19 Cl 1 dz2 Ryd( 3d) 0.02807 0.83999 20 F 2 S Cor( 1S) 1.99998 -24.55967 21 F 2 S Val( 2S) 1.93921 -1.28664 22 F 2 S Ryd( 3S) 0.00187 1.70650 23 F 2 S Ryd( 4S) 0.00001 3.65258 24 F 2 px Val( 2p) 1.86869 -0.43491 25 F 2 px Ryd( 3p) 0.00008 1.32389 26 F 2 py Val( 2p) 1.64267 -0.45628 27 F 2 py Ryd( 3p) 0.00046 1.64725 28 F 2 pz Val( 2p) 1.99254 -0.43726 29 F 2 pz Ryd( 3p) 0.00009 1.23741 30 F 2 dxy Ryd( 3d) 0.00228 1.90717 31 F 2 dxz Ryd( 3d) 0.00000 1.80013 32 F 2 dyz Ryd( 3d) 0.00187 1.88828 33 F 2 dx2y2 Ryd( 3d) 0.00158 2.18567 34 F 2 dz2 Ryd( 3d) 0.00067 1.93097 35 F 3 S Cor( 1S) 1.99998 -24.55967 36 F 3 S Val( 2S) 1.93921 -1.28664 37 F 3 S Ryd( 3S) 0.00187 1.70650 38 F 3 S Ryd( 4S) 0.00001 3.65258 39 F 3 px Val( 2p) 1.69917 -0.45093 40 F 3 px Ryd( 3p) 0.00037 1.56641 41 F 3 py Val( 2p) 1.81218 -0.44025 42 F 3 py Ryd( 3p) 0.00018 1.40473 43 F 3 pz Val( 2p) 1.99254 -0.43726 44 F 3 pz Ryd( 3p) 0.00009 1.23741 45 F 3 dxy Ryd( 3d) 0.00176 2.11604 46 F 3 dxz Ryd( 3d) 0.00140 1.86625 47 F 3 dyz Ryd( 3d) 0.00047 1.82217 48 F 3 dx2y2 Ryd( 3d) 0.00211 1.97680 49 F 3 dz2 Ryd( 3d) 0.00067 1.93097 50 F 4 S Cor( 1S) 1.99998 -24.55967 51 F 4 S Val( 2S) 1.93921 -1.28664 52 F 4 S Ryd( 3S) 0.00187 1.70650 53 F 4 S Ryd( 4S) 0.00001 3.65258 54 F 4 px Val( 2p) 1.69917 -0.45093 55 F 4 px Ryd( 3p) 0.00037 1.56641 56 F 4 py Val( 2p) 1.81218 -0.44025 57 F 4 py Ryd( 3p) 0.00018 1.40473 58 F 4 pz Val( 2p) 1.99254 -0.43726 59 F 4 pz Ryd( 3p) 0.00009 1.23741 60 F 4 dxy Ryd( 3d) 0.00176 2.11604 61 F 4 dxz Ryd( 3d) 0.00140 1.86625 62 F 4 dyz Ryd( 3d) 0.00047 1.82217 63 F 4 dx2y2 Ryd( 3d) 0.00211 1.97680 64 F 4 dz2 Ryd( 3d) 0.00067 1.93097 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.35605 9.99993 5.48804 0.15598 15.64395 F 2 -0.45202 1.99998 7.44311 0.00893 9.45202 F 3 -0.45202 1.99998 7.44311 0.00893 9.45202 F 4 -0.45202 1.99998 7.44311 0.00893 9.45202 ======================================================================= * Total * 0.00000 15.99987 27.81736 0.18277 44.00000 Natural Population -------------------------------------------------------- Core 15.99987 ( 99.9992% of 16) Valence 27.81736 ( 99.3477% of 28) Natural Minimal Basis 43.81723 ( 99.5846% of 44) Natural Rydberg Basis 0.18277 ( 0.4154% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.99)3p( 3.49)4S( 0.04)3d( 0.09)4p( 0.03) F 2 [core]2S( 1.94)2p( 5.50)3d( 0.01) F 3 [core]2S( 1.94)2p( 5.50)3d( 0.01) F 4 [core]2S( 1.94)2p( 5.50)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 42.88569 1.11431 8 2 0 12 4 2 0.72 2(2) 1.90 42.88569 1.11431 8 2 0 12 4 2 0.72 3(1) 1.80 43.35234 0.64766 8 3 0 11 0 3 0.10 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99987 ( 99.999% of 16) Valence Lewis 27.35246 ( 97.687% of 28) ================== ============================ Total Lewis 43.35234 ( 98.528% of 44) ----------------------------------------------------- Valence non-Lewis 0.54526 ( 1.239% of 44) Rydberg non-Lewis 0.10241 ( 0.233% of 44) ================== ============================ Total non-Lewis 0.64766 ( 1.472% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.92197) BD ( 1)Cl 1 - F 2 ( 19.31%) 0.4395*Cl 1 s( 20.09%)p 3.29( 66.08%)d 0.69( 13.83%) 0.0000 0.0000 -0.0175 0.4479 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.8090 0.0796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0768 0.3639 ( 80.69%) 0.8983* F 2 s( 14.30%)p 5.98( 85.56%)d 0.01( 0.14%) 0.0000 -0.3781 -0.0081 -0.0020 0.0000 0.0000 0.9250 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0310 0.0206 2. (1.92197) BD ( 1)Cl 1 - F 3 ( 19.31%) 0.4395*Cl 1 s( 20.09%)p 3.29( 66.08%)d 0.69( 13.83%) 0.0000 0.0000 0.0175 -0.4479 0.0010 0.0000 -0.7006 0.0689 0.0000 -0.4045 0.0398 0.0000 0.0000 0.0000 0.0665 0.0000 0.0000 0.0384 -0.3639 ( 80.69%) 0.8983* F 3 s( 14.30%)p 5.98( 85.56%)d 0.01( 0.14%) 0.0000 0.3781 0.0081 0.0020 0.8011 -0.0031 0.4625 -0.0018 0.0000 0.0000 0.0268 0.0000 0.0000 0.0155 -0.0206 3. (1.92197) BD ( 1)Cl 1 - F 4 ( 19.31%) 0.4395*Cl 1 s( 20.09%)p 3.29( 66.08%)d 0.69( 13.83%) 0.0000 0.0000 -0.0175 0.4479 -0.0010 0.0000 -0.7006 0.0689 0.0000 0.4045 -0.0398 0.0000 0.0000 0.0000 0.0665 0.0000 0.0000 -0.0384 0.3639 ( 80.69%) 0.8983* F 4 s( 14.30%)p 5.98( 85.56%)d 0.01( 0.14%) 0.0000 -0.3781 -0.0081 -0.0020 0.8011 -0.0031 -0.4625 0.0018 0.0000 0.0000 0.0268 0.0000 0.0000 -0.0155 0.0206 4. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99997) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99998) CR ( 3)Cl 1 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 7. (1.99998) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99998) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99998) CR ( 1) F 4 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 12. (1.99881) LP ( 1)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0390 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99794) LP ( 2)Cl 1 s( 99.79%)p 0.00( 0.00%)d 0.00( 0.21%) 0.0000 0.0000 0.9989 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0459 14. (1.99837) LP ( 1) F 2 s( 85.70%)p 0.17( 14.30%)d 0.00( 0.00%) 0.0000 0.9257 -0.0045 -0.0006 0.0000 0.0000 0.3782 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 0.0009 15. (1.99404) LP ( 2) F 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0006 0.0000 0.0000 -0.0274 0.0000 0.0000 16. (1.87086) LP ( 3) F 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0340 0.0000 0.0000 0.0000 0.0000 17. (1.99837) LP ( 1) F 3 s( 85.70%)p 0.17( 14.30%)d 0.00( 0.00%) 0.0000 0.9257 -0.0045 -0.0006 -0.3275 0.0035 -0.1891 0.0020 0.0000 0.0000 -0.0036 0.0000 0.0000 -0.0021 0.0009 18. (1.99404) LP ( 2) F 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0006 0.0000 0.0237 0.0137 0.0000 0.0000 19. (1.87086) LP ( 3) F 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 -0.4997 -0.0007 0.8655 0.0013 0.0000 0.0000 0.0170 0.0000 0.0000 -0.0295 0.0000 20. (1.99837) LP ( 1) F 4 s( 85.70%)p 0.17( 14.30%)d 0.00( 0.00%) 0.0000 0.9257 -0.0045 -0.0006 0.3275 -0.0035 -0.1891 0.0020 0.0000 0.0000 0.0036 0.0000 0.0000 -0.0021 0.0009 21. (1.99404) LP ( 2) F 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0006 0.0000 -0.0237 0.0137 0.0000 0.0000 22. (1.87086) LP ( 3) F 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.4997 0.0007 0.8655 0.0013 0.0000 0.0000 -0.0170 0.0000 0.0000 -0.0295 0.0000 23. (0.03639) RY*( 1)Cl 1 s( 0.00%)p 1.00( 28.80%)d 2.47( 71.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1313 0.5204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8438 0.0000 0.0000 0.0000 0.0000 24. (0.03639) RY*( 2)Cl 1 s( 0.00%)p 1.00( 28.80%)d 2.47( 71.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1313 0.5204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8438 0.0000 25. (0.00881) RY*( 3)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 26. (0.00881) RY*( 4)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 27. (0.00149) RY*( 5)Cl 1 s( 0.00%)p 1.00( 72.08%)d 0.39( 27.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0333 0.8484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5284 0.0000 0.0000 0.0000 0.0000 28. (0.00149) RY*( 6)Cl 1 s( 0.00%)p 1.00( 72.08%)d 0.39( 27.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0333 0.8484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5284 0.0000 29. (0.00028) RY*( 7)Cl 1 s( 41.05%)p 0.00( 0.00%)d 1.44( 58.95%) 0.0000 0.0000 0.0343 0.6254 0.1348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7678 30. (0.00004) RY*( 8)Cl 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 9)Cl 1 s( 98.89%)p 0.00( 0.00%)d 0.01( 1.11%) 32. (0.00213) RY*( 1) F 2 s( 73.66%)p 0.25( 18.46%)d 0.11( 7.88%) 0.0000 0.0027 0.8577 -0.0292 0.0000 0.0000 -0.0043 -0.4297 0.0000 0.0000 0.0000 0.0000 0.0000 0.2486 0.1303 33. (0.00042) RY*( 2) F 2 s( 0.00%)p 1.00( 11.83%)d 7.45( 88.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0255 0.3430 0.0000 0.0000 0.9390 0.0000 0.0000 34. (0.00019) RY*( 3) F 2 s( 0.00%)p 1.00( 39.69%)d 1.52( 60.31%) 0.0000 0.0000 0.0000 0.0000 0.0274 -0.6294 0.0000 0.0000 0.0000 0.0000 0.7766 0.0000 0.0000 0.0000 0.0000 35. (0.00008) RY*( 4) F 2 s( 15.71%)p 4.13( 64.88%)d 1.24( 19.41%) 36. (0.00005) RY*( 5) F 2 s( 0.00%)p 1.00( 88.24%)d 0.13( 11.76%) 37. (0.00002) RY*( 6) F 2 s( 7.26%)p 0.12( 0.90%)d12.65( 91.84%) 38. (0.00000) RY*( 7) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*( 8) F 2 s( 0.00%)p 1.00( 60.42%)d 0.66( 39.58%) 40. (0.00000) RY*( 9) F 2 s( 97.07%)p 0.02( 1.76%)d 0.01( 1.16%) 41. (0.00000) RY*(10) F 2 s( 6.30%)p 2.24( 14.13%)d12.63( 79.57%) 42. (0.00213) RY*( 1) F 3 s( 73.66%)p 0.25( 18.46%)d 0.11( 7.88%) 0.0000 0.0027 0.8577 -0.0292 0.0037 0.3721 0.0022 0.2148 0.0000 0.0000 -0.2153 0.0000 0.0000 -0.1243 0.1303 43. (0.00042) RY*( 2) F 3 s( 0.00%)p 1.00( 11.83%)d 7.45( 88.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0255 -0.3430 0.0000 0.8132 0.4695 0.0000 0.0000 44. (0.00019) RY*( 3) F 3 s( 0.00%)p 1.00( 39.69%)d 1.52( 60.31%) 0.0000 0.0000 0.0000 0.0000 -0.0137 0.3147 0.0237 -0.5451 0.0000 0.0000 -0.3883 0.0000 0.0000 0.6725 0.0000 45. (0.00008) RY*( 4) F 3 s( 15.71%)p 4.13( 64.88%)d 1.24( 19.41%) 46. (0.00005) RY*( 5) F 3 s( 0.00%)p 1.00( 88.24%)d 0.13( 11.76%) 47. (0.00002) RY*( 6) F 3 s( 7.26%)p 0.12( 0.90%)d12.65( 91.84%) 48. (0.00000) RY*( 7) F 3 s( 96.90%)p 0.02( 2.12%)d 0.01( 0.98%) 49. (0.00000) RY*( 8) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*( 9) F 3 s( 0.42%)p99.99( 59.20%)d96.10( 40.38%) 51. (0.00000) RY*(10) F 3 s( 6.06%)p 2.48( 15.00%)d13.04( 78.94%) 52. (0.00213) RY*( 1) F 4 s( 73.66%)p 0.25( 18.46%)d 0.11( 7.88%) 0.0000 0.0027 0.8577 -0.0292 -0.0037 -0.3721 0.0022 0.2148 0.0000 0.0000 0.2153 0.0000 0.0000 -0.1243 0.1303 53. (0.00042) RY*( 2) F 4 s( 0.00%)p 1.00( 11.83%)d 7.45( 88.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0255 0.3430 0.0000 0.8132 -0.4695 0.0000 0.0000 54. (0.00019) RY*( 3) F 4 s( 0.00%)p 1.00( 39.69%)d 1.52( 60.31%) 0.0000 0.0000 0.0000 0.0000 0.0137 -0.3147 0.0237 -0.5451 0.0000 0.0000 0.3883 0.0000 0.0000 0.6725 0.0000 55. (0.00008) RY*( 4) F 4 s( 15.71%)p 4.13( 64.88%)d 1.24( 19.41%) 56. (0.00005) RY*( 5) F 4 s( 0.00%)p 1.00( 88.24%)d 0.13( 11.76%) 57. (0.00002) RY*( 6) F 4 s( 7.26%)p 0.12( 0.90%)d12.65( 91.84%) 58. (0.00000) RY*( 7) F 4 s( 96.90%)p 0.02( 2.12%)d 0.01( 0.98%) 59. (0.00000) RY*( 8) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 60. (0.00000) RY*( 9) F 4 s( 0.42%)p99.99( 59.20%)d96.10( 40.38%) 61. (0.00000) RY*(10) F 4 s( 6.06%)p 2.48( 15.00%)d13.04( 78.94%) 62. (0.18175) BD*( 1)Cl 1 - F 2 ( 80.69%) 0.8983*Cl 1 s( 20.09%)p 3.29( 66.08%)d 0.69( 13.83%) 0.0000 0.0000 -0.0175 0.4479 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.8090 0.0796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0768 0.3639 ( 19.31%) -0.4395* F 2 s( 14.30%)p 5.98( 85.56%)d 0.01( 0.14%) 0.0000 -0.3781 -0.0081 -0.0020 0.0000 0.0000 0.9250 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0310 0.0206 63. (0.18175) BD*( 1)Cl 1 - F 3 ( 80.69%) 0.8983*Cl 1 s( 20.09%)p 3.29( 66.08%)d 0.69( 13.83%) 0.0000 0.0000 0.0175 -0.4479 0.0010 0.0000 -0.7006 0.0689 0.0000 -0.4045 0.0398 0.0000 0.0000 0.0000 0.0665 0.0000 0.0000 0.0384 -0.3639 ( 19.31%) -0.4395* F 3 s( 14.30%)p 5.98( 85.56%)d 0.01( 0.14%) 0.0000 0.3781 0.0081 0.0020 0.8011 -0.0031 0.4625 -0.0018 0.0000 0.0000 0.0268 0.0000 0.0000 0.0155 -0.0206 64. (0.18175) BD*( 1)Cl 1 - F 4 ( 80.69%) 0.8983*Cl 1 s( 20.09%)p 3.29( 66.08%)d 0.69( 13.83%) 0.0000 0.0000 -0.0175 0.4479 -0.0010 0.0000 -0.7006 0.0689 0.0000 0.4045 -0.0398 0.0000 0.0000 0.0000 0.0665 0.0000 0.0000 -0.0384 0.3639 ( 19.31%) -0.4395* F 4 s( 14.30%)p 5.98( 85.56%)d 0.01( 0.14%) 0.0000 -0.3781 -0.0081 -0.0020 0.8011 -0.0031 -0.4625 0.0018 0.0000 0.0000 0.0268 0.0000 0.0000 -0.0155 0.0206 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cl 1 - F 2 90.0 90.0 90.0 270.0 180.0 -- -- -- 2. BD ( 1)Cl 1 - F 3 90.0 210.0 90.0 30.0 180.0 -- -- -- 3. BD ( 1)Cl 1 - F 4 90.0 330.0 90.0 150.0 180.0 -- -- -- 12. LP ( 1)Cl 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 3) F 2 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 90.0 120.0 -- -- -- -- 21. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.0 60.0 -- -- -- -- 62. BD*( 1)Cl 1 - F 2 90.0 90.0 90.0 270.0 180.0 -- -- -- 63. BD*( 1)Cl 1 - F 3 90.0 210.0 90.0 30.0 180.0 -- -- -- 64. BD*( 1)Cl 1 - F 4 90.0 330.0 90.0 150.0 180.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 - F 2 / 29. RY*( 7)Cl 1 0.87 1.58 0.034 1. BD ( 1)Cl 1 - F 2 / 42. RY*( 1) F 3 1.04 2.50 0.046 1. BD ( 1)Cl 1 - F 2 / 52. RY*( 1) F 4 1.04 2.50 0.046 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 29.93 0.85 0.146 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 29.93 0.85 0.146 2. BD ( 1)Cl 1 - F 3 / 29. RY*( 7)Cl 1 0.87 1.58 0.034 2. BD ( 1)Cl 1 - F 3 / 32. RY*( 1) F 2 1.04 2.50 0.046 2. BD ( 1)Cl 1 - F 3 / 52. RY*( 1) F 4 1.04 2.50 0.046 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 29.93 0.85 0.146 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 29.93 0.85 0.146 3. BD ( 1)Cl 1 - F 4 / 29. RY*( 7)Cl 1 0.87 1.58 0.034 3. BD ( 1)Cl 1 - F 4 / 32. RY*( 1) F 2 1.04 2.50 0.046 3. BD ( 1)Cl 1 - F 4 / 42. RY*( 1) F 3 1.04 2.50 0.046 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 29.93 0.85 0.146 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 29.93 0.85 0.146 5. CR ( 2)Cl 1 / 62. BD*( 1)Cl 1 - F 2 0.66 12.16 0.084 5. CR ( 2)Cl 1 / 63. BD*( 1)Cl 1 - F 3 0.66 12.16 0.084 5. CR ( 2)Cl 1 / 64. BD*( 1)Cl 1 - F 4 0.66 12.16 0.084 9. CR ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 0.90 24.66 0.140 9. CR ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 0.90 24.66 0.140 10. CR ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 0.90 24.66 0.140 10. CR ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 0.90 24.66 0.140 11. CR ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 0.90 24.66 0.140 11. CR ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 0.90 24.66 0.140 12. LP ( 1)Cl 1 / 33. RY*( 2) F 2 0.50 2.18 0.030 12. LP ( 1)Cl 1 / 43. RY*( 2) F 3 0.50 2.18 0.030 12. LP ( 1)Cl 1 / 53. RY*( 2) F 4 0.50 2.18 0.030 13. LP ( 2)Cl 1 / 32. RY*( 1) F 2 0.85 2.62 0.042 13. LP ( 2)Cl 1 / 42. RY*( 1) F 3 0.85 2.62 0.042 13. LP ( 2)Cl 1 / 52. RY*( 1) F 4 0.85 2.62 0.042 13. LP ( 2)Cl 1 / 62. BD*( 1)Cl 1 - F 2 4.26 0.97 0.060 13. LP ( 2)Cl 1 / 63. BD*( 1)Cl 1 - F 3 4.26 0.97 0.060 13. LP ( 2)Cl 1 / 64. BD*( 1)Cl 1 - F 4 4.26 0.97 0.060 14. LP ( 1) F 2 / 28. RY*( 6)Cl 1 1.07 1.79 0.039 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 3.18 1.25 0.059 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 3.18 1.25 0.059 15. LP ( 2) F 2 / 25. RY*( 3)Cl 1 4.31 1.18 0.064 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 5.63 1.08 0.071 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 9.67 0.54 0.065 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 9.67 0.54 0.065 17. LP ( 1) F 3 / 27. RY*( 5)Cl 1 0.80 1.79 0.034 17. LP ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 3.18 1.25 0.059 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 3.18 1.25 0.059 18. LP ( 2) F 3 / 25. RY*( 3)Cl 1 1.08 1.18 0.032 18. LP ( 2) F 3 / 26. RY*( 4)Cl 1 3.23 1.18 0.055 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 1.41 1.08 0.036 19. LP ( 3) F 3 / 24. RY*( 2)Cl 1 4.23 1.08 0.062 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 9.67 0.54 0.065 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 9.67 0.54 0.065 20. LP ( 1) F 4 / 27. RY*( 5)Cl 1 0.80 1.79 0.034 20. LP ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 3.18 1.25 0.059 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 3.18 1.25 0.059 21. LP ( 2) F 4 / 25. RY*( 3)Cl 1 1.08 1.18 0.032 21. LP ( 2) F 4 / 26. RY*( 4)Cl 1 3.23 1.18 0.055 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 1.41 1.08 0.036 22. LP ( 3) F 4 / 24. RY*( 2)Cl 1 4.23 1.08 0.062 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 9.67 0.54 0.065 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 9.67 0.54 0.065 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 8.41 0.54 0.182 62. BD*( 1)Cl 1 - F 2 / 29. RY*( 7)Cl 1 2.30 0.74 0.122 62. BD*( 1)Cl 1 - F 2 / 37. RY*( 6) F 2 0.64 2.37 0.115 62. BD*( 1)Cl 1 - F 2 / 42. RY*( 1) F 3 0.58 1.65 0.091 62. BD*( 1)Cl 1 - F 2 / 52. RY*( 1) F 4 0.58 1.65 0.091 63. BD*( 1)Cl 1 - F 3 / 23. RY*( 1)Cl 1 6.31 0.54 0.158 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 2.10 0.54 0.091 63. BD*( 1)Cl 1 - F 3 / 29. RY*( 7)Cl 1 2.30 0.74 0.122 63. BD*( 1)Cl 1 - F 3 / 32. RY*( 1) F 2 0.58 1.65 0.091 63. BD*( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 0.64 2.37 0.115 63. BD*( 1)Cl 1 - F 3 / 52. RY*( 1) F 4 0.58 1.65 0.091 64. BD*( 1)Cl 1 - F 4 / 23. RY*( 1)Cl 1 6.31 0.54 0.158 64. BD*( 1)Cl 1 - F 4 / 24. RY*( 2)Cl 1 2.10 0.54 0.091 64. BD*( 1)Cl 1 - F 4 / 29. RY*( 7)Cl 1 2.30 0.74 0.122 64. BD*( 1)Cl 1 - F 4 / 32. RY*( 1) F 2 0.58 1.65 0.091 64. BD*( 1)Cl 1 - F 4 / 42. RY*( 1) F 3 0.58 1.65 0.091 64. BD*( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 0.64 2.37 0.115 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.92197 -0.74756 63(g),64(g),42(v),52(v) 29(g) 2. BD ( 1)Cl 1 - F 3 1.92197 -0.74756 62(g),64(g),32(v),52(v) 29(g) 3. BD ( 1)Cl 1 - F 4 1.92197 -0.74756 62(g),63(g),32(v),42(v) 29(g) 4. CR ( 1)Cl 1 2.00000 -99.32184 5. CR ( 2)Cl 1 1.99997 -12.05482 62(g),63(g),64(g) 6. CR ( 3)Cl 1 1.99998 -7.42835 7. CR ( 4)Cl 1 1.99998 -7.42835 8. CR ( 5)Cl 1 1.99999 -7.40597 9. CR ( 1) F 2 1.99998 -24.55976 63(v),64(v) 10. CR ( 1) F 3 1.99998 -24.55976 62(v),64(v) 11. CR ( 1) F 4 1.99998 -24.55976 62(v),63(v) 12. LP ( 1)Cl 1 1.99881 -0.42264 33(v),43(v),53(v) 13. LP ( 2)Cl 1 1.99794 -0.86578 62(g),63(g),64(g),32(v) 42(v),52(v) 14. LP ( 1) F 2 1.99837 -1.15132 63(v),64(v),28(v) 15. LP ( 2) F 2 1.99404 -0.43846 25(v) 16. LP ( 3) F 2 1.87086 -0.43617 63(v),64(v),23(v) 17. LP ( 1) F 3 1.99837 -1.15132 62(v),64(v),27(v) 18. LP ( 2) F 3 1.99404 -0.43846 26(v),25(v) 19. LP ( 3) F 3 1.87086 -0.43617 62(v),64(v),24(v),23(v) 20. LP ( 1) F 4 1.99837 -1.15132 62(v),63(v),27(v) 21. LP ( 2) F 4 1.99404 -0.43846 26(v),25(v) 22. LP ( 3) F 4 1.87086 -0.43617 62(v),63(v),24(v),23(v) 23. RY*( 1)Cl 1 0.03639 0.64011 24. RY*( 2)Cl 1 0.03639 0.64011 25. RY*( 3)Cl 1 0.00881 0.74500 26. RY*( 4)Cl 1 0.00881 0.74500 27. RY*( 5)Cl 1 0.00149 0.63842 28. RY*( 6)Cl 1 0.00149 0.63842 29. RY*( 7)Cl 1 0.00028 0.83682 30. RY*( 8)Cl 1 0.00004 0.39520 31. RY*( 9)Cl 1 0.00000 4.17376 32. RY*( 1) F 2 0.00213 1.75642 33. RY*( 2) F 2 0.00042 1.76148 34. RY*( 3) F 2 0.00019 1.79889 35. RY*( 4) F 2 0.00008 1.41857 36. RY*( 5) F 2 0.00005 1.36542 37. RY*( 6) F 2 0.00002 2.47015 38. RY*( 7) F 2 0.00000 1.80013 39. RY*( 8) F 2 0.00000 1.43343 40. RY*( 9) F 2 0.00000 3.77136 41. RY*( 10) F 2 0.00000 1.70740 42. RY*( 1) F 3 0.00213 1.75642 43. RY*( 2) F 3 0.00042 1.76148 44. RY*( 3) F 3 0.00019 1.79889 45. RY*( 4) F 3 0.00008 1.41857 46. RY*( 5) F 3 0.00005 1.36542 47. RY*( 6) F 3 0.00002 2.47015 48. RY*( 7) F 3 0.00000 3.77565 49. RY*( 8) F 3 0.00000 1.80013 50. RY*( 9) F 3 0.00000 1.44990 51. RY*( 10) F 3 0.00000 1.68664 52. RY*( 1) F 4 0.00213 1.75642 53. RY*( 2) F 4 0.00042 1.76148 54. RY*( 3) F 4 0.00019 1.79889 55. RY*( 4) F 4 0.00008 1.41857 56. RY*( 5) F 4 0.00005 1.36542 57. RY*( 6) F 4 0.00002 2.47015 58. RY*( 7) F 4 0.00000 3.77565 59. RY*( 8) F 4 0.00000 1.80013 60. RY*( 9) F 4 0.00000 1.44990 61. RY*( 10) F 4 0.00000 1.68664 62. BD*( 1)Cl 1 - F 2 0.18175 0.10149 64(g),63(g),24(g),29(g) 37(g),42(v),52(v) 63. BD*( 1)Cl 1 - F 3 0.18175 0.10149 64(g),62(g),23(g),29(g) 24(g),47(g),32(v),52(v) 64. BD*( 1)Cl 1 - F 4 0.18175 0.10149 62(g),63(g),23(g),29(g) 24(g),57(g),32(v),42(v) ------------------------------- Total Lewis 43.35234 ( 98.5280%) Valence non-Lewis 0.54526 ( 1.2392%) Rydberg non-Lewis 0.10241 ( 0.2327%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100147 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 17 0.000000000 0.000000000 0.000000000 2 9 -0.066379143 0.114972048 0.000000000 3 9 -0.066379143 -0.114972048 0.000000000 4 9 0.132758285 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.132758285 RMS 0.066379143 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.132758285 RMS 0.086910699 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 -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.43287 R2 0.06645 0.43287 R3 0.06645 0.06645 0.43287 A1 -0.02303 -0.02304 0.04607 -0.04182 A2 -0.02303 0.04607 -0.02304 0.02091 -0.04182 A3 0.04607 -0.02303 -0.02303 0.02091 0.02091 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 -0.04182 D1 0.00000 0.21881 ITU= 0 Eigenvalues --- -0.07359 -0.07359 0.21881 0.37728 0.37728 Eigenvalues --- 0.56576 RFO step: Lambda=-8.16678015D-02 EMin=-7.35887969D-02 I= 1 Eig= -7.36D-02 Dot1= -2.71D-13 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -7.36D-02 Dot1= -4.66D-08 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 4.66D-08. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.98D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.18495206 RMS(Int)= 0.10140009 Iteration 2 RMS(Cart)= 0.13998034 RMS(Int)= 0.00948417 Iteration 3 RMS(Cart)= 0.01100575 RMS(Int)= 0.00002717 Iteration 4 RMS(Cart)= 0.00003059 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.65D-01 for atom 3. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96687 0.13276 0.00000 -0.03399 -0.03399 2.93288 R2 2.96687 0.13276 0.00000 0.07587 0.07587 3.04274 R3 2.96687 0.13276 0.00000 -0.04188 -0.04188 2.92499 A1 2.09440 0.00000 0.00000 0.26666 0.26666 2.36106 A2 2.09440 0.00000 0.00000 -0.48310 -0.48310 1.61130 A3 2.09440 0.00000 0.00000 0.21643 0.21643 2.31083 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.132758 0.000450 NO RMS Force 0.086911 0.000300 NO Maximum Displacement 0.548090 0.001800 NO RMS Displacement 0.330031 0.001200 NO Predicted change in Energy=-1.324601D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.279764 0.492706 0.000000 2 9 0 -0.138926 1.987177 0.000000 3 9 0 -0.502589 -0.914598 0.000000 4 9 0 1.785900 0.849576 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.552013 0.000000 3 F 1.610149 2.924474 0.000000 4 F 1.547838 2.235864 2.889549 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Omega: Change in point group or standard orientation. Old FWG=D03H [O(Cl1),3C2(F1)] New FWG=CS [SG(Cl1F3)] Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.110199 0.000000 2 9 0 -1.191403 0.884439 0.000000 3 9 0 0.152142 -1.713144 0.000000 4 9 0 1.039260 1.036858 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6470991 5.4975481 3.6255323 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 203.4201646499 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 64 RedAO= T EigKep= 8.20D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "H:\1st Year Labs\LChandler_ClF3_optf_pop3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.845858 0.000000 0.000000 -0.533409 Ang= -64.47 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=3341861. 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) = -759.383289603 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0030 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 17 -0.031003728 -0.038708362 0.000000000 2 9 -0.042581366 0.123879962 0.000000000 3 9 -0.055294047 -0.105007648 0.000000000 4 9 0.128879141 0.019836048 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.128879141 RMS 0.065004055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130774128 RMS 0.083298151 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 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.43340 R2 0.06801 0.44890 R3 0.06715 0.06872 0.43381 A1 -0.02419 -0.01397 0.04476 -0.02565 A2 -0.02228 0.02009 -0.02254 -0.01155 0.02889 A3 0.04647 -0.00612 -0.02222 0.03721 -0.01734 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 -0.01987 D1 0.00000 0.21881 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.07111 0.03761 0.21881 0.37728 0.38026 Eigenvalues --- 0.57544 RFO step: Lambda=-8.02790994D-02 EMin=-7.11055392D-02 Quartic linear search produced a step of -0.27133. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.363 Iteration 1 RMS(Cart)= 0.14902021 RMS(Int)= 0.02117672 Iteration 2 RMS(Cart)= 0.03023875 RMS(Int)= 0.00037116 Iteration 3 RMS(Cart)= 0.00032363 RMS(Int)= 0.00000003 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93288 0.13077 0.00922 0.10388 0.11310 3.04598 R2 3.04274 0.11865 -0.02059 0.06888 0.04830 3.09104 R3 2.92499 0.12998 0.01136 0.04435 0.05572 2.98071 A1 2.36106 -0.00468 -0.07235 0.18746 0.11510 2.47616 A2 1.61130 0.01757 0.13108 0.00574 0.13681 1.74811 A3 2.31083 -0.01289 -0.05872 -0.19319 -0.25192 2.05891 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.130774 0.000450 NO RMS Force 0.083298 0.000300 NO Maximum Displacement 0.273719 0.001800 NO RMS Displacement 0.173707 0.001200 NO Predicted change in Energy=-3.054577D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.228488 0.555999 0.000000 2 9 0 -0.204167 2.108713 0.000000 3 9 0 -0.398954 -0.954582 0.000000 4 9 0 1.798782 0.704731 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.611865 0.000000 3 F 1.635708 3.069482 0.000000 4 F 1.577322 2.446010 2.753791 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.111422 0.000000 2 9 0 -1.605876 0.027395 0.000000 3 9 0 1.194976 -1.228369 0.000000 4 9 0 0.410900 1.411439 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2912436 5.4992140 3.4545609 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 198.1114672630 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 64 RedAO= T EigKep= 8.85D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "H:\1st Year Labs\LChandler_ClF3_optf_pop3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.953859 0.000000 0.000000 -0.300254 Ang= -34.95 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=3341861. 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) = -759.413244362 A.U. after 16 cycles NFock= 16 Conv=0.21D-08 -V/T= 2.0034 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 17 -0.048921718 -0.004886007 0.000000000 2 9 -0.014921398 0.087473206 0.000000000 3 9 -0.019254776 -0.084542313 0.000000000 4 9 0.083097892 0.001955114 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.087473206 RMS 0.045385982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088268212 RMS 0.057335816 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.00D-02 DEPred=-3.05D-02 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 5.0454D-01 1.0114D+00 Trust test= 9.81D-01 RLast= 3.37D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 3.35303 R2 3.46938 4.43415 R3 3.36365 3.91009 4.15585 A1 -2.11401 -2.43214 -2.31288 1.41387 A2 0.21653 0.26088 0.24464 -0.16079 0.07525 A3 1.89748 2.17126 2.06824 -1.25309 0.08554 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 1.16755 D1 0.00000 0.21881 ITU= 1 0 0 Use linear search instead of GDIIS. Linear search step of 0.633 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.87894. Iteration 1 RMS(Cart)= 0.20047286 RMS(Int)= 0.10360513 Iteration 2 RMS(Cart)= 0.15261394 RMS(Int)= 0.01120774 Iteration 3 RMS(Cart)= 0.01437282 RMS(Int)= 0.00004918 Iteration 4 RMS(Cart)= 0.00005247 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04598 0.08827 0.21252 0.00000 0.21252 3.25850 R2 3.09104 0.08546 0.09075 0.00000 0.09075 3.18179 R3 2.98071 0.08291 0.10469 0.00000 0.10469 3.08540 A1 2.47616 0.02434 0.21627 0.00000 0.21627 2.69243 A2 1.74811 -0.00339 0.25707 0.00000 0.25707 2.00518 A3 2.05891 -0.02094 -0.47334 0.00000 -0.47334 1.58557 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.088268 0.000450 NO RMS Force 0.057336 0.000300 NO Maximum Displacement 0.570404 0.001800 NO RMS Displacement 0.346649 0.001200 NO Predicted change in Energy=-3.797157D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.143314 0.669117 0.000000 2 9 0 -0.317600 2.330698 0.000000 3 9 0 -0.155750 -0.987840 0.000000 4 9 0 1.754183 0.402886 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.724324 0.000000 3 F 1.683730 3.322483 0.000000 4 F 1.632721 2.829972 2.362618 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.182086 0.000000 2 9 0 -1.452760 -1.110946 0.000000 3 9 0 1.671680 0.018995 0.000000 4 9 0 -0.218920 1.435892 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2191365 4.6609460 3.2009798 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 190.8182569643 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 64 RedAO= T EigKep= 9.12D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "H:\1st Year Labs\LChandler_ClF3_optf_pop3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.946901 0.000000 0.000000 -0.321524 Ang= -37.51 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=3341861. 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) = -759.441027932 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0041 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 17 -0.033503990 -0.004773667 0.000000000 2 9 0.009783976 0.026132776 0.000000000 3 9 -0.004239624 -0.032608866 0.000000000 4 9 0.027959638 0.011249757 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.033503990 RMS 0.018059080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033930976 RMS 0.023878679 Search for a local minimum. Step number 4 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 3 4 The second derivative matrix: R1 R2 R3 A1 A2 R1 3.16212 R2 3.32206 4.32052 R3 3.13189 3.73066 3.88150 A1 -1.91887 -2.27967 -2.09828 1.28538 A2 0.11997 0.18629 0.12825 -0.06474 0.02650 A3 1.79890 2.09338 1.97003 -1.22064 0.03824 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 1.18240 D1 0.00000 0.21881 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00188 0.12424 0.21881 0.37037 0.37734 Eigenvalues --- 12.98837 RFO step: Lambda=-4.96783013D-02 EMin=-1.88231420D-03 Quartic linear search produced a step of -0.01153. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.15787159 RMS(Int)= 0.08147933 Iteration 2 RMS(Cart)= 0.11724657 RMS(Int)= 0.00624679 Iteration 3 RMS(Cart)= 0.00577530 RMS(Int)= 0.00000055 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.20D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.25850 0.02257 -0.00245 0.05828 0.05583 3.31433 R2 3.18179 0.03284 -0.00105 0.11434 0.11329 3.29508 R3 3.08540 0.02575 -0.00121 0.02028 0.01907 3.10447 A1 2.69243 0.01955 -0.00249 0.32852 0.32603 3.01846 A2 2.00518 -0.03393 -0.00297 -0.35892 -0.36189 1.64329 A3 1.58557 0.01439 0.00546 0.03040 0.03586 1.62143 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.033931 0.000450 NO RMS Force 0.023879 0.000300 NO Maximum Displacement 0.406595 0.001800 NO RMS Displacement 0.266833 0.001200 NO Predicted change in Energy=-2.485998D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000834 0.606946 0.000000 2 9 0 -0.102439 2.357870 0.000000 3 9 0 -0.114385 -1.133033 0.000000 4 9 0 1.641806 0.583078 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.753870 0.000000 3 F 1.743680 3.490923 0.000000 4 F 1.642814 2.488428 2.455452 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.291998 0.000000 2 9 0 -1.749933 -0.409447 0.000000 3 9 0 1.740935 -0.389793 0.000000 4 9 0 0.008997 1.350791 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5634065 4.3652343 3.1689445 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 188.8398289612 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 64 RedAO= T EigKep= 9.50D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "H:\1st Year Labs\LChandler_ClF3_optf_pop3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989724 0.000000 0.000000 0.142989 Ang= 16.44 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=3341861. 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) = -759.461077333 A.U. after 16 cycles NFock= 16 Conv=0.47D-08 -V/T= 2.0044 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 17 -0.019526440 0.001942448 0.000000000 2 9 0.010448468 -0.005117406 0.000000000 3 9 0.008981169 0.001748983 0.000000000 4 9 0.000096803 0.001425975 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019526440 RMS 0.007107370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020914833 RMS 0.010028895 Search for a local minimum. Step number 5 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 4 5 DE= -2.00D-02 DEPred=-2.49D-02 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5145D+00 Trust test= 8.06D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 3.36864 R2 3.58644 4.65906 R3 3.39853 4.07309 4.23723 A1 -2.04497 -2.44270 -2.27792 1.38707 A2 0.09439 0.15534 0.11402 -0.07669 0.06046 A3 1.95058 2.28736 2.16390 -1.31037 0.01624 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 1.29414 D1 0.00000 0.21881 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05238 0.12929 0.21881 0.37171 0.38325 Eigenvalues --- 14.06996 RFO step: Lambda=-8.24025239D-04 EMin= 5.23772314D-02 Quartic linear search produced a step of 0.27272. Iteration 1 RMS(Cart)= 0.08314723 RMS(Int)= 0.00721331 Iteration 2 RMS(Cart)= 0.00742209 RMS(Int)= 0.00543874 Iteration 3 RMS(Cart)= 0.00002734 RMS(Int)= 0.00541870 New curvilinear step failed, DQL= 1.02D-02 SP=-2.62D-03. ITry= 1 IFail=1 DXMaxC= 1.12D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.08159561 RMS(Int)= 0.00467178 Iteration 2 RMS(Cart)= 0.00457174 RMS(Int)= 0.00277813 Iteration 3 RMS(Cart)= 0.00001145 RMS(Int)= 0.00276973 New curvilinear step failed, DQL= 5.19D-03 SP=-2.15D-03. ITry= 2 IFail=1 DXMaxC= 1.17D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.07948634 RMS(Int)= 0.00346498 Iteration 2 RMS(Cart)= 0.00363472 RMS(Int)= 0.00014766 Iteration 3 RMS(Cart)= 0.00016520 RMS(Int)= 0.00011919 Iteration 4 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 5 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 6 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 7 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 8 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 9 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 10 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 11 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 12 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 13 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 14 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 15 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 16 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 17 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 18 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 19 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 20 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 21 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 22 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 23 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 24 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 25 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 26 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 27 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 28 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 29 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 30 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 31 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 32 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 33 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 34 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 35 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 36 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 37 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 38 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 39 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 40 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 41 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 42 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 43 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 44 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 45 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 46 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 47 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 48 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 49 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 50 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 51 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 52 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 53 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 54 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 55 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 56 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 57 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 58 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 59 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 60 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 61 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 62 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 63 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 64 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 65 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 66 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 67 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 68 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 69 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 70 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 71 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 72 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 73 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 74 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 75 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 76 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 77 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 78 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 79 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 80 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 81 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 82 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 83 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 84 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 85 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 86 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 87 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 88 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 89 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 90 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 91 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 92 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 93 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 94 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 95 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 96 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 97 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration 98 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 Iteration 99 RMS(Cart)= 0.00016242 RMS(Int)= 0.00011919 Iteration100 RMS(Cart)= 0.00016242 RMS(Int)= 0.00014598 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.07826546 RMS(Int)= 0.00327903 Iteration 2 RMS(Cart)= 0.00344164 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 4 IFail=0 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 9.41D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31433 -0.00571 0.01523 0.01180 0.02349 3.33782 R2 3.29508 -0.00233 0.03090 0.01335 0.04024 3.33532 R3 3.10447 0.00008 0.00520 0.02596 0.02337 3.12784 A1 3.01846 0.02091 0.08892 0.04301 0.11902 3.13748 A2 1.64329 -0.01267 -0.09870 0.01018 -0.09157 1.55172 A3 1.62143 -0.00824 0.00978 -0.05319 -0.02745 1.59398 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.020915 0.000450 NO RMS Force 0.010029 0.000300 NO Maximum Displacement 0.121075 0.001800 NO RMS Displacement 0.079030 0.001200 NO Predicted change in Energy=-2.926123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.055932 0.599583 0.000000 2 9 0 -0.038368 2.365795 0.000000 3 9 0 -0.080732 -1.165217 0.000000 4 9 0 1.599181 0.614699 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.766300 0.000000 3 F 1.764974 3.531266 0.000000 4 F 1.655181 2.397479 2.447490 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.337082 0.000000 2 9 0 -1.765948 -0.301805 0.000000 3 9 0 1.764462 -0.379582 0.000000 4 9 0 0.001486 1.318098 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2183058 4.2654741 3.1617061 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 188.1564476406 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 64 RedAO= T EigKep= 1.01D-02 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "H:\1st Year Labs\LChandler_ClF3_optf_pop3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000000 0.000000 0.009411 Ang= 1.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=3341861. 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) = -759.463295973 A.U. after 14 cycles NFock= 14 Conv=0.99D-08 -V/T= 2.0045 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 17 -0.003761262 0.003516502 0.000000000 2 9 0.003223686 -0.012765534 0.000000000 3 9 0.006697169 0.012680355 0.000000000 4 9 -0.006159593 -0.003431323 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.012765534 RMS 0.006159153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012773240 RMS 0.009258118 Search for a local minimum. Step number 6 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 5 6 DE= -2.22D-03 DEPred=-2.93D-03 R= 7.58D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 1.4270D+00 4.8395D-01 Trust test= 7.58D-01 RLast= 1.61D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 3.38003 R2 3.60940 4.69509 R3 3.41662 4.09604 4.24817 A1 -2.00561 -2.40300 -2.26759 1.36997 A2 0.05763 0.10945 0.09279 -0.09476 0.10154 A3 1.94798 2.29355 2.17481 -1.27522 -0.00679 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 1.28200 D1 0.00000 0.21881 ITU= 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09819 0.14587 0.21881 0.36990 0.37527 Eigenvalues --- 14.08759 RFO step: Lambda=-3.33265777D-04 EMin= 9.81867251D-02 Quartic linear search produced a step of 0.19256. Iteration 1 RMS(Cart)= 0.00809572 RMS(Int)= 0.01920388 Iteration 2 RMS(Cart)= 0.01716969 RMS(Int)= 0.01962218 New curvilinear step failed, DQL= 3.83D-02 SP=-5.31D-02. ITry= 1 IFail=1 DXMaxC= 2.81D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00674025 RMS(Int)= 0.01805075 Iteration 2 RMS(Cart)= 0.01484700 RMS(Int)= 0.01851066 New curvilinear step failed, DQL= 3.68D-02 SP=-7.02D-02. ITry= 2 IFail=1 DXMaxC= 2.32D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00544983 RMS(Int)= 0.01689411 Iteration 2 RMS(Cart)= 0.01249062 RMS(Int)= 0.01744264 New curvilinear step failed, DQL= 3.53D-02 SP=-8.45D-02. ITry= 3 IFail=1 DXMaxC= 1.85D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00424210 RMS(Int)= 0.01574047 Iteration 2 RMS(Cart)= 0.01014695 RMS(Int)= 0.01643890 New curvilinear step failed, DQL= 3.39D-02 SP=-9.39D-02. ITry= 4 IFail=1 DXMaxC= 1.40D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00314153 RMS(Int)= 0.01460109 Iteration 2 RMS(Cart)= 0.00789609 RMS(Int)= 0.01552016 New curvilinear step failed, DQL= 3.24D-02 SP=-9.62D-02. ITry= 5 IFail=1 DXMaxC= 1.04D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00218338 RMS(Int)= 0.01370641 New curvilinear step failed, DQL= 3.58D-02 SP=-3.62D-02. ITry= 6 IFail=1 DXMaxC= 3.54D-03 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00166148 RMS(Int)= 0.01313763 New curvilinear step failed, DQL= 3.30D-02 SP=-4.45D-02. ITry= 7 IFail=1 DXMaxC= 2.70D-03 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00158327 RMS(Int)= 0.01229381 New curvilinear step failed, DQL= 3.05D-02 SP=-6.95D-02. ITry= 8 IFail=1 DXMaxC= 2.53D-03 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00153298 RMS(Int)= 0.01156833 New curvilinear step failed, DQL= 2.84D-02 SP=-7.50D-02. ITry= 9 IFail=1 DXMaxC= 2.36D-03 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00151340 RMS(Int)= 0.01098467 New curvilinear step failed, DQL= 2.67D-02 SP=-5.11D-02. ITry=10 IFail=1 DXMaxC= 2.24D-03 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00502866 RMS(Int)= 0.01922809 XScale= 6.48740917 RedQX1 iteration 1 Try 2 RMS(Cart)= 0.00557024 RMS(Int)= 0.01965300 XScale= 2.91709310 RedQX1 iteration 1 Try 3 RMS(Cart)= 0.00762210 RMS(Int)= 0.02241961 XScale= 1.62497130 RedQX1 iteration 1 Try 4 RMS(Cart)= 0.01249394 RMS(Int)= 0.02966960 XScale= 0.95495359 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00499758 RMS(Int)= 0.02510518 XScale= 1.27350333 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.00667932 RMS(Int)= 0.02917577 XScale= 0.99029808 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00534346 RMS(Int)= 0.02833268 XScale= 1.03692761 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00715929 RMS(Int)= 0.03297771 XScale= 0.83147437 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00572743 RMS(Int)= 0.03202782 XScale= 0.86610341 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00114549 RMS(Int)= 0.02905656 XScale= 0.99790234 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00022910 RMS(Int)= 0.02847678 XScale= 1.02889668 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00023161 RMS(Int)= 0.02862281 XScale= 1.02090343 RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00023416 RMS(Int)= 0.02877081 XScale= 1.01294738 RedQX1 iteration 6 Try 4 RMS(Cart)= 0.00023677 RMS(Int)= 0.02892082 XScale= 1.00502804 RedQX1 iteration 6 Try 5 RMS(Cart)= 0.00023943 RMS(Int)= 0.02907286 XScale= 0.99714491 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00023176 RMS(Int)= 0.02906799 XScale= 0.99739538 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00004635 RMS(Int)= 0.02895022 XScale= 1.00349280 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00004645 RMS(Int)= 0.02897971 XScale= 1.00195892 RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00004656 RMS(Int)= 0.02900928 XScale= 1.00042640 RedQX1 iteration 8 Try 4 RMS(Cart)= 0.00004666 RMS(Int)= 0.02903892 XScale= 0.99889523 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00004643 RMS(Int)= 0.02903878 XScale= 0.99890257 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000929 RMS(Int)= 0.02901517 XScale= 1.00012129 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000929 RMS(Int)= 0.02902108 XScale= 0.99981623 RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00000929 RMS(Int)= 0.02902698 XScale= 0.99951122 RedQX1 iteration 10 Try 4 RMS(Cart)= 0.00000930 RMS(Int)= 0.02903289 XScale= 0.99920627 RedQX1 iteration 10 Try 5 RMS(Cart)= 0.00000930 RMS(Int)= 0.02903880 XScale= 0.99890137 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000929 RMS(Int)= 0.02903879 XScale= 0.99890176 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.02903407 XScale= 0.99914536 RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.02903525 XScale= 0.99908444 RedQX1 iteration 12 Try 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.02903643 XScale= 0.99902353 RedQX1 iteration 12 Try 4 RMS(Cart)= 0.00000186 RMS(Int)= 0.02903761 XScale= 0.99896262 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.02903761 XScale= 0.99896264 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.02903667 XScale= 0.99901135 RedQX1 iteration 14 Try 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.02903690 XScale= 0.99899917 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.02903690 XScale= 0.99899917 RedQX1 iteration 16 Try 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.02903672 XScale= 0.99900892 ClnCor: largest displacement from symmetrization is 1.38D-15 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33782 -0.01273 0.00452 0.00073 0.00450 3.34233 R2 3.33532 -0.01277 0.00775 0.00114 0.00759 3.34291 R3 3.12784 -0.00619 0.00450 0.01949 0.01819 3.14602 A1 3.13748 0.01097 0.02292 0.01426 -0.03884 3.09864 A2 1.55172 -0.00021 -0.01763 0.01638 -0.01051 1.54121 A3 1.59398 -0.01077 -0.00529 -0.03064 -0.03655 1.55743 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.012773 0.000450 NO RMS Force 0.009258 0.000300 NO Maximum Displacement 0.044979 0.001800 NO RMS Displacement 0.029080 0.001200 NO Predicted change in Energy=-2.411837D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.079155 0.604295 0.000000 2 9 0 -0.025416 2.372163 0.000000 3 9 0 -0.056930 -1.164557 0.000000 4 9 0 1.585649 0.602960 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.768684 0.000000 3 F 1.768992 3.536860 0.000000 4 F 1.664805 2.392825 2.412920 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.356066 0.000000 2 9 0 -1.767937 -0.304684 0.000000 3 9 0 1.768821 -0.331484 0.000000 4 9 0 -0.000884 1.308738 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3828266 4.2528380 3.1656178 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 187.9741989021 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 64 RedAO= T EigKep= 1.03D-02 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "H:\1st Year Labs\LChandler_ClF3_optf_pop3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 0.000000 -0.005594 Ang= -0.64 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=3341861. 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) = -759.463701375 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0046 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 17 0.004659656 0.001069991 0.000000000 2 9 0.001820578 -0.014631323 0.000000000 3 9 0.003395190 0.014955335 0.000000000 4 9 -0.009875424 -0.001394004 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.014955335 RMS 0.006921609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014911459 RMS 0.009300617 Search for a local minimum. Step number 7 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 5 6 7 DE= -4.05D-04 DEPred=-2.41D-03 R= 1.68D-01 Trust test= 1.68D-01 RLast= 5.80D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.51734 R2 0.12988 0.46502 R3 0.02399 -0.02600 0.22047 A1 -0.09768 -0.07973 -0.06764 -0.65183 A2 -0.08887 -0.06318 -0.09207 -0.03027 0.05715 A3 0.18179 0.14408 0.10482 0.16068 -0.07722 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.10103 D1 0.00000 0.21881 ITU= 0 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.39956 0.03571 0.21881 0.27188 0.37187 Eigenvalues --- 0.73225 RFO step: Lambda=-3.99835516D-01 EMin=-3.99564899D-01 I= 1 Eig= -4.00D-01 Dot1= -6.24D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.24D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.45D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.17411292 RMS(Int)= 0.11131160 Iteration 2 RMS(Cart)= 0.15151357 RMS(Int)= 0.01253054 Iteration 3 RMS(Cart)= 0.01509616 RMS(Int)= 0.00006096 Iteration 4 RMS(Cart)= 0.00006581 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.70D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34233 -0.01457 0.00000 -0.05382 -0.05382 3.28851 R2 3.34291 -0.01491 0.00000 -0.04520 -0.04520 3.29771 R3 3.14602 -0.00987 0.00000 -0.08477 -0.08477 3.06125 A1 3.09864 -0.00652 0.00000 -0.45960 -0.45960 2.63904 A2 1.54121 -0.00105 0.00000 -0.35435 -0.35435 1.18686 A3 1.55743 -0.00546 0.00000 -0.10525 -0.10525 1.45218 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.014911 0.000450 NO RMS Force 0.009301 0.000300 NO Maximum Displacement 0.497267 0.001800 NO RMS Displacement 0.333019 0.001200 NO Predicted change in Energy=-7.815904D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.263663 0.576696 0.000000 2 9 0 0.237726 2.243107 0.000000 3 9 0 0.100606 -1.129933 0.000000 4 9 0 1.349479 0.724991 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.740206 0.000000 3 F 1.745071 3.375825 0.000000 4 F 1.619945 1.881666 2.236164 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.507509 0.000000 2 9 0 -1.642989 0.065992 0.000000 3 9 0 1.720876 -0.217925 0.000000 4 9 0 -0.077887 1.110562 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8555154 4.6276327 3.5821399 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 197.5458901982 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 64 RedAO= T EigKep= 1.11D-02 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "H:\1st Year Labs\LChandler_ClF3_optf_pop3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 0.000000 0.000000 0.021237 Ang= 2.43 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=3341861. 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) = -759.423277111 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0041 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 17 0.033340857 0.012284041 0.000000000 2 9 -0.080270877 0.061329964 0.000000000 3 9 -0.018978651 0.002880586 0.000000000 4 9 0.065908671 -0.076494591 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.080270877 RMS 0.042847745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.187514114 RMS 0.091999290 Search for a local minimum. Step number 8 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 5 6 8 7 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.51915 R2 0.11173 0.44109 R3 0.02524 -0.05399 0.22338 A1 0.02431 0.00179 0.10119 0.13948 A2 -0.02950 -0.07473 0.00022 0.17553 0.37255 A3 0.13608 0.11798 0.03859 -0.06067 -0.18218 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16938 D1 0.00000 0.21881 ITU= 0 0 1 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.86485. Iteration 1 RMS(Cart)= 0.17314490 RMS(Int)= 0.08693637 Iteration 2 RMS(Cart)= 0.12372363 RMS(Int)= 0.00747021 Iteration 3 RMS(Cart)= 0.00730477 RMS(Int)= 0.00000165 Iteration 4 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.82D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28851 0.03560 0.04654 0.00000 0.04654 3.33505 R2 3.29771 -0.00678 0.03909 0.00000 0.03909 3.33680 R3 3.06125 0.05863 0.07332 0.00000 0.07332 3.13457 A1 2.63904 0.12337 0.39749 0.00000 0.39749 3.03653 A2 1.18686 0.18751 0.30646 0.00000 0.30646 1.49332 A3 1.45218 -0.06414 0.09103 0.00000 0.09103 1.54321 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.187514 0.000450 NO RMS Force 0.091999 0.000300 NO Maximum Displacement 0.431754 0.001800 NO RMS Displacement 0.288887 0.001200 NO Predicted change in Energy=-1.760765D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.104955 0.599239 0.000000 2 9 0 0.009252 2.360375 0.000000 3 9 0 -0.033801 -1.165086 0.000000 4 9 0 1.553652 0.620333 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.764835 0.000000 3 F 1.765759 3.525724 0.000000 4 F 1.658742 2.326567 2.389086 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.377193 0.000000 2 9 0 -1.759944 -0.245891 0.000000 3 9 0 1.764933 -0.323173 0.000000 4 9 0 -0.004989 1.281541 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8877912 4.2784872 3.2121260 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 189.0612225954 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 64 RedAO= T EigKep= 1.05D-02 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Lowest energy guess from the checkpoint file: "H:\1st Year Labs\LChandler_ClF3_optf_pop3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000000 0.000000 0.004954 Ang= 0.57 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.000000 0.000000 -0.016364 Ang= -1.88 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=3341861. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -759.464076381 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0046 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 17 0.007718380 0.003302763 0.000000000 2 9 -0.003761283 -0.012839615 0.000000000 3 9 0.001230805 0.014652297 0.000000000 4 9 -0.005187902 -0.005115446 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.014652297 RMS 0.006575025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014590616 RMS 0.008770141 Search for a local minimum. Step number 9 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 5 6 8 7 9 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.41092 R2 0.01166 0.34731 R3 -0.08610 -0.17649 0.15738 A1 0.07150 0.15353 0.02512 0.39130 A2 -0.12158 -0.19798 0.06568 -0.38476 0.74761 A3 0.05769 0.00567 -0.01285 0.00800 -0.06931 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.04761 D1 0.00000 0.21881 ITU= 0 0 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.14919 0.21881 0.28980 0.38296 Eigenvalues --- 0.67968 RFO step: Lambda=-1.31251863D-02 EMin= 3.60834791D-05 Quartic linear search produced a step of -0.12441. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.871 Iteration 1 RMS(Cart)= 0.15556463 RMS(Int)= 0.22557773 Iteration 2 RMS(Cart)= 0.13526355 RMS(Int)= 0.13176245 Iteration 3 RMS(Cart)= 0.09148949 RMS(Int)= 0.11784822 New curvilinear step failed, DQL= 2.03D-01 SP=-5.48D-02. ITry= 1 IFail=1 DXMaxC= 3.85D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.15071049 RMS(Int)= 0.19268152 Iteration 2 RMS(Cart)= 0.13738269 RMS(Int)= 0.10237678 Iteration 3 RMS(Cart)= 0.06447228 RMS(Int)= 0.10384614 New curvilinear step failed, DQL= 1.91D-01 SP=-3.53D-02. ITry= 2 IFail=1 DXMaxC= 3.40D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.14445219 RMS(Int)= 0.16031839 Iteration 2 RMS(Cart)= 0.13477227 RMS(Int)= 0.07866691 New curvilinear step failed, DQL= 2.00D-01 SP=-3.80D-02. ITry= 3 IFail=1 DXMaxC= 2.50D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.13656455 RMS(Int)= 0.12868184 Iteration 2 RMS(Cart)= 0.13369622 RMS(Int)= 0.06526346 New curvilinear step failed, DQL= 1.39D-01 SP=-1.07D-01. ITry= 4 IFail=1 DXMaxC= 2.31D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.12656954 RMS(Int)= 0.09606381 Iteration 2 RMS(Cart)= 0.11721829 RMS(Int)= 0.05370930 Iteration 3 RMS(Cart)= 0.00165039 RMS(Int)= 0.05243056 New curvilinear step failed, DQL= 9.93D-02 SP=-1.72D-02. ITry= 5 IFail=1 DXMaxC= 2.11D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.11201917 RMS(Int)= 0.06039341 Iteration 2 RMS(Cart)= 0.07486389 RMS(Int)= 0.03429786 Iteration 3 RMS(Cart)= 0.00032414 RMS(Int)= 0.03404896 New curvilinear step failed, DQL= 6.39D-02 SP=-5.16D-03. ITry= 6 IFail=1 DXMaxC= 1.58D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.09176261 RMS(Int)= 0.02691543 Iteration 2 RMS(Cart)= 0.03384076 RMS(Int)= 0.01534563 Iteration 3 RMS(Cart)= 0.00010155 RMS(Int)= 0.01526834 New curvilinear step failed, DQL= 2.86D-02 SP=-3.58D-03. ITry= 7 IFail=1 DXMaxC= 1.42D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.07198172 RMS(Int)= 0.00264095 Iteration 2 RMS(Cart)= 0.00295998 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 8 IFail=0 DXMaxC= 1.29D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 3.16D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33505 -0.01306 0.00090 -0.18799 -0.05549 3.27956 R2 3.33680 -0.01459 0.00076 -0.40373 -0.12036 3.21644 R3 3.13457 -0.00525 0.00143 -0.61479 -0.18301 2.95155 A1 3.03653 0.00122 0.00773 0.30534 0.09933 3.13586 A2 1.49332 0.00852 0.00596 0.10882 0.03860 1.53193 A3 1.54321 -0.00730 0.00177 0.19652 0.06072 1.60393 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.014591 0.000450 NO RMS Force 0.008770 0.000300 NO Maximum Displacement 0.128593 0.001800 NO RMS Displacement 0.072685 0.001200 NO Predicted change in Energy=-3.426754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.036907 0.586412 0.000000 2 9 0 -0.009390 2.321663 0.000000 3 9 0 -0.054130 -1.115570 0.000000 4 9 0 1.524575 0.622356 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.735470 0.000000 3 F 1.702069 3.437524 0.000000 4 F 1.561896 2.289257 2.347913 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.321811 0.000000 2 9 0 -1.732361 -0.217983 0.000000 3 9 0 1.699576 -0.413892 0.000000 4 9 0 0.032785 1.239740 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.8127553 4.5001085 3.3942751 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 195.5065955037 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 64 RedAO= T EigKep= 9.31D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "H:\1st Year Labs\LChandler_ClF3_optf_pop3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 0.000000 0.000000 0.016865 Ang= 1.93 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=3341861. 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) = -759.459867480 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0042 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 17 -0.061532823 0.017717535 0.000000000 2 9 0.001009453 0.002839780 0.000000000 3 9 0.007604217 -0.014400699 0.000000000 4 9 0.052919153 -0.006156616 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.061532823 RMS 0.024516708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052763455 RMS 0.021927037 Search for a local minimum. Step number 10 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 5 6 8 7 10 9 DE= 4.21D-03 DEPred=-3.43D-03 R=-1.23D+00 Trust test=-1.23D+00 RLast= 2.57D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.40795 R2 0.01433 0.35732 R3 -0.03094 -0.07113 0.36660 A1 0.03362 0.07081 -0.00699 0.25876 A2 -0.07392 -0.10177 0.05042 -0.18657 0.46229 A3 0.03792 -0.02032 -0.04039 0.01968 -0.06771 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.01957 D1 0.00000 0.21881 ITU= -1 0 0 0 1 1 0 1 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74903. Iteration 1 RMS(Cart)= 0.05481592 RMS(Int)= 0.00138176 Iteration 2 RMS(Cart)= 0.00159466 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27956 0.00286 0.04157 0.00000 0.04157 3.32113 R2 3.21644 0.01432 0.09015 0.00000 0.09015 3.30660 R3 2.95155 0.05276 0.13708 0.00000 0.13708 3.08864 A1 3.13586 -0.00936 -0.07440 0.00000 -0.07440 3.06146 A2 1.53193 0.00620 -0.02892 0.00000 -0.02892 1.50301 A3 1.60393 -0.01556 -0.04548 0.00000 -0.04548 1.55845 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.052763 0.000450 NO RMS Force 0.021927 0.000300 NO Maximum Displacement 0.095925 0.001800 NO RMS Displacement 0.054587 0.001200 NO Predicted change in Energy=-9.958040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.087668 0.595958 0.000000 2 9 0 0.004451 2.351007 0.000000 3 9 0 -0.039210 -1.153146 0.000000 4 9 0 1.546576 0.621041 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.757465 0.000000 3 F 1.749775 3.504425 0.000000 4 F 1.634436 2.317527 2.379592 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.363087 0.000000 2 9 0 -1.753171 -0.240304 0.000000 3 9 0 1.749684 -0.345211 0.000000 4 9 0 0.003487 1.271346 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1163684 4.3304905 3.2556180 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 190.6156631104 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 64 RedAO= T EigKep= 1.02D-02 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Lowest energy guess from the checkpoint file: "H:\1st Year Labs\LChandler_ClF3_optf_pop3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 0.003814 Ang= 0.44 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.000000 0.000000 -0.013052 Ang= -1.50 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=3341861. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -759.464516606 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0045 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 17 -0.006841192 0.006429034 0.000000000 2 9 -0.002534014 -0.009337877 0.000000000 3 9 0.002936420 0.008400494 0.000000000 4 9 0.006438786 -0.005491651 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009337877 RMS 0.005264334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009458189 RMS 0.007073556 Search for a local minimum. Step number 11 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 5 6 8 7 10 9 11 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.39745 R2 -0.01071 0.30908 R3 -0.02465 -0.06343 0.30058 A1 0.00648 0.01740 0.04005 0.25086 A2 0.00247 0.02980 -0.04364 -0.03089 0.02885 A3 0.01945 -0.04752 -0.04169 -0.06840 -0.00457 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.04048 D1 0.00000 0.21881 ITU= 0 -1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02457 0.11312 0.21881 0.24285 0.37233 Eigenvalues --- 0.40455 RFO step: Lambda=-6.04072518D-03 EMin= 2.45706594D-02 Quartic linear search produced a step of -0.00316. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.991 Iteration 1 RMS(Cart)= 0.18731590 RMS(Int)= 0.05018849 Iteration 2 RMS(Cart)= 0.08316849 RMS(Int)= 0.00271642 Iteration 3 RMS(Cart)= 0.00231906 RMS(Int)= 0.00000070 Iteration 4 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.90D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32113 -0.00946 0.00004 -0.01115 -0.01110 3.31002 R2 3.30660 -0.00832 0.00010 -0.09551 -0.09541 3.21118 R3 3.08864 0.00635 0.00015 0.00109 0.00124 3.08988 A1 3.06146 -0.00123 -0.00008 -0.05655 -0.05663 3.00482 A2 1.50301 0.00802 -0.00003 0.25978 0.25975 1.76276 A3 1.55845 -0.00925 -0.00005 -0.31633 -0.31638 1.24206 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009458 0.000450 NO RMS Force 0.007074 0.000300 NO Maximum Displacement 0.520461 0.001800 NO RMS Displacement 0.267803 0.001200 NO Predicted change in Energy=-3.563791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.102763 0.667499 0.000000 2 9 0 -0.091933 2.419055 0.000000 3 9 0 0.118509 -1.017318 0.000000 4 9 0 1.500336 0.345625 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.751590 0.000000 3 F 1.699285 3.442810 0.000000 4 F 1.635093 2.614275 1.940891 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.378992 0.000000 2 9 0 -1.736363 -0.609451 0.000000 3 9 0 1.638299 0.072168 0.000000 4 9 0 0.098064 1.253157 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9323501 4.3334889 3.3587519 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 194.3161051837 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 64 RedAO= T EigKep= 9.68D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "H:\1st Year Labs\LChandler_ClF3_optf_pop3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997043 0.000000 0.000000 -0.076841 Ang= -8.81 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=3341861. 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) = -759.434473133 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0042 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 17 -0.006315822 -0.016570406 0.000000000 2 9 0.014325029 -0.008082480 0.000000000 3 9 -0.058817628 -0.049474899 0.000000000 4 9 0.050808421 0.074127785 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.074127785 RMS 0.034843345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.154471852 RMS 0.075537339 Search for a local minimum. Step number 12 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 5 6 8 7 10 9 12 11 DE= 3.00D-02 DEPred=-3.56D-03 R=-8.43D+00 Trust test=-8.43D+00 RLast= 4.24D-01 DXMaxT set to 2.12D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.35493 R2 -0.03412 0.32185 R3 -0.00594 -0.03416 0.30245 A1 -0.02821 0.03294 0.06965 0.24344 A2 0.02852 -0.01278 -0.08833 -0.07552 0.15353 A3 0.03089 0.04474 0.01795 0.05862 -0.20253 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.32619 D1 0.00000 0.21881 ITU= -1 0 -1 0 0 0 1 1 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.87796. Iteration 1 RMS(Cart)= 0.18650862 RMS(Int)= 0.03404072 Iteration 2 RMS(Cart)= 0.05181935 RMS(Int)= 0.00117479 Iteration 3 RMS(Cart)= 0.00110874 RMS(Int)= 0.00000018 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.48D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31002 -0.00800 0.00975 0.00000 0.00975 3.31977 R2 3.21118 0.04140 0.08377 0.00000 0.08377 3.29495 R3 3.08988 0.03522 -0.00109 0.00000 -0.00109 3.08879 A1 3.00482 0.05346 0.04972 0.00000 0.04972 3.05454 A2 1.76276 -0.10101 -0.22805 0.00000 -0.22805 1.53471 A3 1.24206 0.15447 0.27777 0.00000 0.27777 1.51983 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.154472 0.000450 NO RMS Force 0.075537 0.000300 NO Maximum Displacement 0.458041 0.001800 NO RMS Displacement 0.235380 0.001200 NO Predicted change in Energy=-8.017717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.090655 0.604718 0.000000 2 9 0 -0.009330 2.359582 0.000000 3 9 0 -0.019642 -1.137449 0.000000 4 9 0 1.543776 0.588009 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.756748 0.000000 3 F 1.743613 3.497046 0.000000 4 F 1.634517 2.355973 2.328407 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.365477 0.000000 2 9 0 -1.755043 -0.288090 0.000000 3 9 0 1.742003 -0.290553 0.000000 4 9 0 0.013040 1.268988 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1462412 4.3501572 3.2685708 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 190.9155199591 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 64 RedAO= T EigKep= 1.02D-02 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Lowest energy guess from the checkpoint file: "H:\1st Year Labs\LChandler_ClF3_optf_pop3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.000000 0.000000 -0.010059 Ang= -1.15 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997770 0.000000 0.000000 0.066752 Ang= 7.65 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=3341861. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -759.464831781 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0045 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 17 -0.006500842 0.003118904 0.000000000 2 9 0.000644402 -0.010185481 0.000000000 3 9 -0.000754277 0.005364050 0.000000000 4 9 0.006610717 0.001702526 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010185481 RMS 0.004397821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010144686 RMS 0.005223676 Search for a local minimum. Step number 13 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 6 8 7 10 9 12 11 13 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.35695 R2 -0.03835 0.29921 R3 0.00229 -0.04624 0.32006 A1 -0.02953 0.00133 0.08860 0.12292 A2 0.05410 0.02135 -0.02498 0.04647 0.20725 A3 0.03097 0.00398 -0.01506 0.03231 -0.13335 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.18431 D1 0.00000 0.21881 ITU= 0 -1 0 -1 0 0 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.13231 0.21881 0.26309 0.32284 0.35303 Eigenvalues --- 0.38935 RFO step: Lambda=-5.54537733D-04 EMin= 1.32313770D-01 Quartic linear search produced a step of -0.12563. Iteration 1 RMS(Cart)= 0.01557734 RMS(Int)= 0.00003171 Iteration 2 RMS(Cart)= 0.00003314 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.07D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31977 -0.01014 0.00017 -0.03000 -0.02983 3.28995 R2 3.29495 -0.00539 0.00146 -0.01966 -0.01819 3.27676 R3 3.08879 0.00659 -0.00002 0.01936 0.01934 3.10813 A1 3.05454 -0.00065 0.00087 -0.00731 -0.00644 3.04810 A2 1.53471 -0.00306 -0.00398 -0.00536 -0.00935 1.52536 A3 1.51983 0.00241 0.00485 -0.00195 0.00290 1.52274 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.010145 0.000450 NO RMS Force 0.005224 0.000300 NO Maximum Displacement 0.030828 0.001800 NO RMS Displacement 0.015588 0.001200 NO Predicted change in Energy=-2.844771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.095746 0.604600 0.000000 2 9 0 -0.006353 2.343269 0.000000 3 9 0 -0.022728 -1.127846 0.000000 4 9 0 1.548976 0.594838 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.740965 0.000000 3 F 1.733985 3.471154 0.000000 4 F 1.644751 2.340098 2.331929 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.369642 0.000000 2 9 0 -1.738841 -0.283655 0.000000 3 9 0 1.732300 -0.293229 0.000000 4 9 0 0.006540 1.275097 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0159560 4.4155037 3.2970275 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.4699756567 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 64 RedAO= T EigKep= 9.99D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "H:\1st Year Labs\LChandler_ClF3_optf_pop3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000140 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=3341861. 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) = -759.465233610 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0044 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 17 -0.002497407 0.002169787 0.000000000 2 9 0.000155223 -0.004619231 0.000000000 3 9 -0.000065675 0.002071298 0.000000000 4 9 0.002407859 0.000378146 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004619231 RMS 0.001882856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004605161 RMS 0.002149452 Search for a local minimum. Step number 14 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 8 7 10 9 12 11 13 14 DE= -4.02D-04 DEPred=-2.84D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 3.5676D-01 1.2485D-01 Trust test= 1.41D+00 RLast= 4.16D-02 DXMaxT set to 2.12D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27016 R2 -0.07453 0.29587 R3 0.06006 -0.00390 0.32022 A1 -0.00436 0.02021 0.04832 0.11463 A2 0.00365 -0.00653 0.00570 0.03413 0.18250 A3 0.00222 -0.00451 0.02727 0.05790 -0.14270 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.18026 D1 0.00000 0.21881 ITU= 1 0 -1 0 -1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.13262 0.19355 0.21881 0.30636 0.33586 Eigenvalues --- 0.39261 RFO step: Lambda=-7.26193507D-06 EMin= 1.32616000D-01 Quartic linear search produced a step of 0.67420. Iteration 1 RMS(Cart)= 0.01049839 RMS(Int)= 0.00001811 Iteration 2 RMS(Cart)= 0.00002212 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.60D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28995 -0.00461 -0.02011 -0.00252 -0.02263 3.26732 R2 3.27676 -0.00207 -0.01227 0.00029 -0.01198 3.26478 R3 3.10813 0.00241 0.01304 -0.00062 0.01242 3.12055 A1 3.04810 -0.00045 -0.00434 -0.00155 -0.00590 3.04220 A2 1.52536 -0.00084 -0.00630 0.00178 -0.00452 1.52084 A3 1.52274 0.00038 0.00196 -0.00333 -0.00137 1.52136 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004605 0.000450 NO RMS Force 0.002149 0.000300 NO Maximum Displacement 0.021150 0.001800 NO RMS Displacement 0.010502 0.001200 NO Predicted change in Energy=-8.519241D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.099717 0.605703 0.000000 2 9 0 -0.004616 2.332077 0.000000 3 9 0 -0.023105 -1.120245 0.000000 4 9 0 1.551586 0.597326 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.728991 0.000000 3 F 1.727648 3.452371 0.000000 4 F 1.651325 2.330478 2.330172 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.372893 0.000000 2 9 0 -1.726772 -0.285323 0.000000 3 9 0 1.725597 -0.288754 0.000000 4 9 0 0.001175 1.278431 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9443416 4.4637004 3.3191362 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.9240358612 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 64 RedAO= T EigKep= 9.85D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "H:\1st Year Labs\LChandler_ClF3_optf_pop3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001179 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=3341861. 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) = -759.465316509 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0044 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 17 -0.000081159 0.000513672 0.000000000 2 9 0.000011336 -0.000148358 0.000000000 3 9 0.000067374 -0.000330600 0.000000000 4 9 0.000002449 -0.000034715 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513672 RMS 0.000184308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333264 RMS 0.000145376 Search for a local minimum. Step number 15 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 7 10 9 12 11 13 14 15 DE= -8.29D-05 DEPred=-8.52D-05 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 3.5676D-01 8.8328D-02 Trust test= 9.73D-01 RLast= 2.94D-02 DXMaxT set to 2.12D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26618 R2 -0.06528 0.30859 R3 0.05857 -0.00897 0.30224 A1 -0.01144 0.01635 0.02742 0.10191 A2 0.00238 -0.00541 -0.02161 0.01602 0.15326 A3 0.00053 0.00258 0.05049 0.07654 -0.14100 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.21426 D1 0.00000 0.21881 ITU= 1 1 0 -1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.12536 0.19672 0.21881 0.26679 0.35912 Eigenvalues --- 0.39768 RFO step: Lambda=-4.89425498D-07 EMin= 1.25356585D-01 Quartic linear search produced a step of -0.00057. Iteration 1 RMS(Cart)= 0.00044516 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.79D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26732 -0.00015 0.00001 -0.00039 -0.00037 3.26695 R2 3.26478 0.00033 0.00001 0.00103 0.00104 3.26582 R3 3.12055 0.00000 -0.00001 0.00023 0.00023 3.12078 A1 3.04220 -0.00008 0.00000 -0.00063 -0.00063 3.04157 A2 1.52084 0.00001 0.00000 -0.00020 -0.00020 1.52064 A3 1.52136 -0.00009 0.00000 -0.00043 -0.00043 1.52093 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.000576 0.001800 YES RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-2.447315D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.729 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.7276 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.6513 -DE/DX = 0.0 ! ! A1 A(2,1,3) 174.3053 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 87.1376 -DE/DX = 0.0 ! ! A3 A(3,1,4) 87.1677 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.099717 0.605703 0.000000 2 9 0 -0.004616 2.332077 0.000000 3 9 0 -0.023105 -1.120245 0.000000 4 9 0 1.551586 0.597326 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.728991 0.000000 3 F 1.727648 3.452371 0.000000 4 F 1.651325 2.330478 2.330172 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.372893 0.000000 2 9 0 -1.726772 -0.285323 0.000000 3 9 0 1.725597 -0.288754 0.000000 4 9 0 0.001175 1.278431 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9443416 4.4637004 3.3191362 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.79316 -24.77823 -24.69714 -24.69664 -9.68445 Alpha occ. eigenvalues -- -7.45028 -7.44825 -7.43165 -1.28166 -1.17380 Alpha occ. eigenvalues -- -1.17142 -0.89004 -0.59478 -0.58894 -0.53822 Alpha occ. eigenvalues -- -0.47547 -0.43670 -0.41268 -0.40896 -0.39205 Alpha occ. eigenvalues -- -0.37433 -0.33453 Alpha virt. eigenvalues -- -0.15079 -0.05178 0.28391 0.34772 0.38097 Alpha virt. eigenvalues -- 0.39100 0.59816 0.64045 0.65987 0.77370 Alpha virt. eigenvalues -- 0.80466 1.06259 1.12232 1.12579 1.16597 Alpha virt. eigenvalues -- 1.20774 1.23711 1.24940 1.25830 1.36163 Alpha virt. eigenvalues -- 1.47539 1.54906 1.78127 1.78309 1.78350 Alpha virt. eigenvalues -- 1.81982 1.82415 1.84520 1.84897 1.87464 Alpha virt. eigenvalues -- 1.89368 1.92755 1.94241 1.94967 1.99844 Alpha virt. eigenvalues -- 2.21601 2.32068 2.60868 3.64122 3.80986 Alpha virt. eigenvalues -- 4.21028 4.30386 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.79316 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0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00003 52 2PX 0.00000 0.00000 0.00000 0.00000 -0.00012 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00003 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00002 -0.00009 -0.00027 0.00000 0.00071 56 3PX -0.00019 -0.00048 -0.00006 0.00000 -0.00101 57 3PY -0.00004 -0.00068 -0.00076 0.00000 0.00056 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00001 0.00000 0.00001 60 4YY 0.00000 0.00000 -0.00001 0.00000 -0.00004 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 62 4XY 0.00000 0.00000 0.00001 0.00000 -0.00003 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.33201 42 3PY 0.00000 0.43571 43 3PZ 0.00000 0.00000 0.46616 44 4XX 0.00000 0.00000 0.00000 0.00420 45 4YY 0.00000 0.00000 0.00000 0.00005 0.00036 46 4ZZ 0.00000 0.00000 0.00000 0.00007 0.00010 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00001 0.00000 0.00000 0.00000 51 2S -0.00009 -0.00020 0.00000 0.00000 0.00000 52 2PX -0.00059 -0.00021 0.00000 -0.00001 0.00000 53 2PY -0.00066 -0.00062 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00086 -0.00294 0.00000 -0.00009 0.00000 56 3PX -0.00361 0.00111 0.00000 -0.00027 0.00006 57 3PY -0.00475 -0.00480 0.00000 -0.00022 -0.00002 58 3PZ 0.00000 0.00000 0.00007 0.00000 0.00000 59 4XX 0.00011 0.00021 0.00000 0.00000 0.00000 60 4YY -0.00015 -0.00019 0.00000 0.00000 0.00000 61 4ZZ -0.00001 -0.00001 0.00000 0.00000 0.00000 62 4XY 0.00009 0.00029 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00033 47 4XY 0.00000 0.00114 48 4XZ 0.00000 0.00000 0.00108 49 4YZ 0.00000 0.00000 0.00000 0.00002 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 2.08776 51 2S 0.00000 0.00000 0.00000 0.00000 -0.05336 52 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00001 -0.00007 0.00000 0.00000 -0.04063 56 3PX -0.00005 0.00029 0.00000 0.00000 0.00000 57 3PY -0.00001 0.00001 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 -0.00001 0.00003 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00041 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00061 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00042 62 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.57388 52 2PX 0.00000 0.90462 53 2PY 0.00000 0.00000 0.55421 54 2PZ 0.00000 0.00000 0.00000 0.91611 55 3S 0.45288 0.00000 0.00000 0.00000 0.63394 56 3PX 0.00000 0.30835 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.18429 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.32004 0.00000 59 4XX 0.00177 0.00000 0.00000 0.00000 0.00239 60 4YY 0.01046 0.00000 0.00000 0.00000 0.01236 61 4ZZ 0.00206 0.00000 0.00000 0.00000 0.00340 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PX 0.42379 57 3PY 0.00000 0.24800 58 3PZ 0.00000 0.00000 0.44848 59 4XX 0.00000 0.00000 0.00000 0.00032 60 4YY 0.00000 0.00000 0.00000 0.00004 0.00539 61 4ZZ 0.00000 0.00000 0.00000 0.00005 0.00012 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 4ZZ 0.00018 62 4XY 0.00000 0.00162 63 4XZ 0.00000 0.00000 0.00004 64 4YZ 0.00000 0.00000 0.00000 0.00153 Gross orbital populations: 1 1 1 Cl 1S 1.99870 2 2S 1.98942 3 2PX 1.98700 4 2PY 1.98761 5 2PZ 1.99464 6 3S 1.61556 7 3PX 0.78909 8 3PY 0.81264 9 3PZ 1.52677 10 4S 0.38577 11 4PX 0.07845 12 4PY 0.18007 13 4PZ 0.48724 14 5XX 0.03845 15 5YY 0.03146 16 5ZZ -0.01415 17 5XY 0.03086 18 5XZ 0.01968 19 5YZ 0.01260 20 2 F 1S 1.99332 21 2S 0.95158 22 2PX 0.89401 23 2PY 1.15602 24 2PZ 1.20614 25 3S 1.00771 26 3PX 0.60497 27 3PY 0.75829 28 3PZ 0.77663 29 4XX 0.03395 30 4YY 0.00392 31 4ZZ 0.00224 32 4XY 0.00278 33 4XZ 0.00288 34 4YZ 0.00006 35 3 F 1S 1.99332 36 2S 0.95166 37 2PX 0.89415 38 2PY 1.15595 39 2PZ 1.20624 40 3S 1.00748 41 3PX 0.60462 42 3PY 0.75815 43 3PZ 0.77650 44 4XX 0.03403 45 4YY 0.00394 46 4ZZ 0.00226 47 4XY 0.00279 48 4XZ 0.00290 49 4YZ 0.00006 50 4 F 1S 1.99343 51 2S 0.97289 52 2PX 1.21656 53 2PY 0.79007 54 2PZ 1.23282 55 3S 0.97705 56 3PX 0.74196 57 3PY 0.52103 58 3PZ 0.75043 59 4XX 0.00574 60 4YY 0.04390 61 4ZZ 0.00527 62 4XY 0.00401 63 4XZ 0.00013 64 4YZ 0.00429 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.778349 0.039344 0.038930 0.095248 2 F 0.039344 9.374572 0.001114 -0.020515 3 F 0.038930 0.001114 9.374533 -0.020538 4 F 0.095248 -0.020515 -0.020538 9.205379 Mulliken charges: 1 1 Cl 1.048129 2 F -0.394515 3 F -0.394040 4 F -0.259574 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.048129 2 F -0.394515 3 F -0.394040 4 F -0.259574 Electronic spatial extent (au): = 318.8385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0078 Y= -0.8375 Z= 0.0000 Tot= 0.8376 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8545 YY= -24.7923 ZZ= -25.4525 XY= 0.0043 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4881 YY= 2.5741 ZZ= 1.9139 XY= 0.0043 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0355 YYY= 1.7163 ZZZ= 0.0000 XYY= -0.0015 XXY= 2.7205 XXZ= 0.0000 XZZ= 0.0030 YZZ= 1.2124 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -202.7794 YYYY= -72.1868 ZZZZ= -18.4464 XXXY= 0.0634 XXXZ= 0.0000 YYYX= 0.0616 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.7676 XXZZ= -34.8047 YYZZ= -15.9440 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0193 N-N= 1.919240358612D+02 E-N=-2.190471782040D+03 KE= 7.561133007798D+02 Symmetry A' KE= 6.901375024135D+02 Symmetry A" KE= 6.597579836635D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.793162 136.910369 2 O -24.778228 37.085292 3 O -24.697144 37.084093 4 O -24.696639 37.084095 5 O -9.684451 21.571920 6 O -7.450279 20.540483 7 O -7.448249 20.546517 8 O -7.431648 20.575534 9 O -1.281664 3.488725 10 O -1.173805 3.846945 11 O -1.171423 3.748237 12 O -0.890043 4.004009 13 O -0.594776 2.996217 14 O -0.588938 3.013405 15 O -0.538217 2.573997 16 O -0.475466 3.096324 17 O -0.436703 3.207388 18 O -0.412676 3.174784 19 O -0.408961 3.145109 20 O -0.392046 3.393816 21 O -0.374328 3.483519 22 O -0.334529 3.485871 23 V -0.150789 3.927824 24 V -0.051781 4.419891 25 V 0.283915 1.864892 26 V 0.347719 2.483252 27 V 0.380974 2.431819 28 V 0.391004 2.033534 29 V 0.598162 3.039061 30 V 0.640445 2.837489 31 V 0.659874 2.820024 32 V 0.773697 2.855694 33 V 0.804656 3.278909 34 V 1.062590 3.377698 35 V 1.122320 4.019841 36 V 1.125785 4.182914 37 V 1.165973 3.788650 38 V 1.207736 4.415850 39 V 1.237115 4.400988 40 V 1.249398 4.362928 41 V 1.258299 4.579965 42 V 1.361629 4.415599 43 V 1.475386 3.217237 44 V 1.549065 3.280544 45 V 1.781273 2.794322 46 V 1.783094 2.992027 47 V 1.783499 2.902666 48 V 1.819822 2.905050 49 V 1.824145 3.357324 50 V 1.845195 2.816958 51 V 1.848971 2.821540 52 V 1.874642 2.916891 53 V 1.893680 3.110141 54 V 1.927547 3.159571 55 V 1.942412 3.116895 56 V 1.949666 3.246118 57 V 1.998444 3.364842 58 V 2.216014 5.167214 59 V 2.320683 5.617376 60 V 2.608679 5.197111 61 V 3.641222 10.744627 62 V 3.809857 11.115933 63 V 4.210284 12.141592 64 V 4.303864 14.257943 Total kinetic energy from orbitals= 7.561133007798D+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: ClF3 Optimisation Storage needed: 12664 in NPA, 16611 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.75426 2 Cl 1 S Cor( 2S) 1.99998 -10.65462 3 Cl 1 S Val( 3S) 1.89524 -0.93766 4 Cl 1 S Ryd( 4S) 0.01300 0.38904 5 Cl 1 S Ryd( 5S) 0.00001 4.15170 6 Cl 1 px Cor( 2p) 1.99998 -7.44714 7 Cl 1 px Val( 3p) 0.84441 -0.34285 8 Cl 1 px Ryd( 4p) 0.00510 0.50420 9 Cl 1 py Cor( 2p) 1.99998 -7.44579 10 Cl 1 py Val( 3p) 0.95295 -0.38548 11 Cl 1 py Ryd( 4p) 0.00756 0.41605 12 Cl 1 pz Cor( 2p) 2.00000 -7.43016 13 Cl 1 pz Val( 3p) 1.99694 -0.44419 14 Cl 1 pz Ryd( 4p) 0.00245 0.38483 15 Cl 1 dxy Ryd( 3d) 0.01166 0.71652 16 Cl 1 dxz Ryd( 3d) 0.00688 0.72592 17 Cl 1 dyz Ryd( 3d) 0.00397 0.71786 18 Cl 1 dx2y2 Ryd( 3d) 0.02711 0.85365 19 Cl 1 dz2 Ryd( 3d) 0.00803 0.78728 20 F 2 S Cor( 1S) 1.99999 -24.56075 21 F 2 S Val( 2S) 1.96196 -1.23760 22 F 2 S Ryd( 3S) 0.00059 1.58163 23 F 2 S Ryd( 4S) 0.00002 3.65361 24 F 2 px Val( 2p) 1.55670 -0.39955 25 F 2 px Ryd( 3p) 0.00018 1.61182 26 F 2 py Val( 2p) 1.93515 -0.39775 27 F 2 py Ryd( 3p) 0.00018 1.25895 28 F 2 pz Val( 2p) 1.99538 -0.39909 29 F 2 pz Ryd( 3p) 0.00009 1.23013 30 F 2 dxy Ryd( 3d) 0.00123 1.87300 31 F 2 dxz Ryd( 3d) 0.00113 1.86360 32 F 2 dyz Ryd( 3d) 0.00001 1.84096 33 F 2 dx2y2 Ryd( 3d) 0.00151 2.06161 34 F 2 dz2 Ryd( 3d) 0.00049 1.92526 35 F 3 S Cor( 1S) 1.99999 -24.56109 36 F 3 S Val( 2S) 1.96179 -1.23817 37 F 3 S Ryd( 3S) 0.00059 1.58245 38 F 3 S Ryd( 4S) 0.00002 3.65407 39 F 3 px Val( 2p) 1.55672 -0.40015 40 F 3 px Ryd( 3p) 0.00018 1.61221 41 F 3 py Val( 2p) 1.93496 -0.39828 42 F 3 py Ryd( 3p) 0.00018 1.25867 43 F 3 pz Val( 2p) 1.99536 -0.39962 44 F 3 pz Ryd( 3p) 0.00009 1.22992 45 F 3 dxy Ryd( 3d) 0.00124 1.87262 46 F 3 dxz Ryd( 3d) 0.00113 1.86344 47 F 3 dyz Ryd( 3d) 0.00001 1.84044 48 F 3 dx2y2 Ryd( 3d) 0.00152 2.06250 49 F 3 dz2 Ryd( 3d) 0.00050 1.92521 50 F 4 S Cor( 1S) 1.99998 -24.62899 51 F 4 S Val( 2S) 1.95237 -1.31290 52 F 4 S Ryd( 3S) 0.00024 1.66284 53 F 4 S Ryd( 4S) 0.00001 3.43049 54 F 4 px Val( 2p) 1.97083 -0.46359 55 F 4 px Ryd( 3p) 0.00063 1.25203 56 F 4 py Val( 2p) 1.39081 -0.46680 57 F 4 py Ryd( 3p) 0.00012 1.56707 58 F 4 pz Val( 2p) 1.99488 -0.46608 59 F 4 pz Ryd( 3p) 0.00005 1.19196 60 F 4 dxy Ryd( 3d) 0.00174 1.84438 61 F 4 dxz Ryd( 3d) 0.00003 1.78855 62 F 4 dyz Ryd( 3d) 0.00161 1.82726 63 F 4 dx2y2 Ryd( 3d) 0.00200 2.07681 64 F 4 dz2 Ryd( 3d) 0.00058 1.90478 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.22477 9.99993 5.68954 0.08575 15.77523 F 2 -0.45461 1.99999 7.44919 0.00543 9.45461 F 3 -0.45428 1.99999 7.44883 0.00545 9.45428 F 4 -0.31588 1.99998 7.30888 0.00701 9.31588 ======================================================================= * Total * 0.00000 15.99990 27.89645 0.10365 44.00000 Natural Population -------------------------------------------------------- Core 15.99990 ( 99.9994% of 16) Valence 27.89645 ( 99.6302% of 28) Natural Minimal Basis 43.89635 ( 99.7644% of 44) Natural Rydberg Basis 0.10365 ( 0.2356% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.90)3p( 3.79)4S( 0.01)3d( 0.06)4p( 0.02) F 2 [core]2S( 1.96)2p( 5.49) F 3 [core]2S( 1.96)2p( 5.49) F 4 [core]2S( 1.95)2p( 5.36)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 43.45076 0.54924 8 3 0 11 2 3 0.14 2(2) 1.90 43.45076 0.54924 8 3 0 11 2 3 0.14 3(1) 1.80 43.45076 0.54924 8 3 0 11 0 3 0.14 4(2) 1.80 43.45076 0.54924 8 3 0 11 0 3 0.14 5(1) 1.70 43.45076 0.54924 8 3 0 11 0 3 0.14 6(2) 1.70 43.45076 0.54924 8 3 0 11 0 3 0.14 7(1) 1.60 43.45076 0.54924 8 3 0 11 0 3 0.14 8(2) 1.60 43.45076 0.54924 8 3 0 11 0 3 0.14 9(1) 1.50 42.87277 1.12723 8 1 0 13 0 2 0.65 10(2) 1.50 42.87277 1.12723 8 1 0 13 0 2 0.65 11(1) 1.90 43.45076 0.54924 8 3 0 11 2 3 0.14 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99990 ( 99.999% of 16) Valence Lewis 27.45086 ( 98.039% of 28) ================== ============================ Total Lewis 43.45076 ( 98.752% of 44) ----------------------------------------------------- Valence non-Lewis 0.51259 ( 1.165% of 44) Rydberg non-Lewis 0.03665 ( 0.083% of 44) ================== ============================ Total non-Lewis 0.54924 ( 1.248% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.85720) BD ( 1)Cl 1 - F 2 ( 20.00%) 0.4472*Cl 1 s( 6.80%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 0.1043 -0.2389 0.0018 0.0000 -0.7050 0.0474 0.0000 0.2668 0.1727 0.0000 0.0000 0.0000 -0.0197 0.0000 0.0000 0.5431 -0.1908 ( 80.00%) 0.8944* F 2 s( 7.52%)p12.29( 92.35%)d 0.02( 0.13%) 0.0000 0.2740 0.0089 -0.0014 0.9604 0.0036 0.0348 -0.0016 0.0000 0.0000 0.0007 0.0000 0.0000 0.0315 -0.0180 2. (1.85721) BD ( 1)Cl 1 - F 3 ( 20.01%) 0.4473*Cl 1 s( 6.82%)p 8.80( 60.01%)d 4.87( 33.17%) 0.0000 0.0000 -0.1049 0.2391 -0.0018 0.0000 -0.7055 0.0485 0.0000 -0.2651 -0.1727 0.0000 0.0000 0.0000 -0.0178 0.0000 0.0000 -0.5431 0.1909 ( 79.99%) 0.8944* F 3 s( 7.55%)p12.23( 92.32%)d 0.02( 0.13%) 0.0000 -0.2746 -0.0089 0.0014 0.9601 0.0036 -0.0366 0.0016 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0315 0.0180 3. (1.90756) BD ( 1)Cl 1 - F 4 ( 31.92%) 0.5650*Cl 1 s( 6.96%)p11.22( 78.07%)d 2.15( 14.97%) 0.0000 0.0000 -0.2594 -0.0482 0.0011 0.0000 -0.0009 -0.0002 0.0000 -0.8683 0.1635 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.3832 -0.0533 ( 68.08%) 0.8251* F 4 s( 7.14%)p12.97( 92.67%)d 0.03( 0.19%) 0.0000 -0.2673 -0.0016 0.0017 0.0007 0.0000 0.9626 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0376 0.0213 4. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99998) CR ( 2)Cl 1 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 6. (1.99998) CR ( 3)Cl 1 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 7. (1.99998) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99998) CR ( 1) F 4 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 12. (1.99930) LP ( 1)Cl 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0325 0.0000 0.0000 0.0110 0.0000 0.0000 13. (1.99924) LP ( 2)Cl 1 s( 90.97%)p 0.10( 8.96%)d 0.00( 0.07%) 0.0000 0.0000 0.9537 0.0122 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.2989 -0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0210 0.0170 14. (1.99937) LP ( 1) F 2 s( 90.44%)p 0.11( 9.56%)d 0.00( 0.00%) 0.0000 0.9510 -0.0021 0.0002 -0.2764 0.0037 0.1384 -0.0003 0.0000 0.0000 0.0035 0.0000 0.0000 0.0006 -0.0010 15. (1.99633) LP ( 2) F 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0012 0.0000 0.0218 -0.0011 0.0000 0.0000 16. (1.93558) LP ( 3) F 2 s( 2.03%)p48.12( 97.91%)d 0.03( 0.06%) 0.0000 0.1426 -0.0007 -0.0004 -0.0048 -0.0005 -0.9895 0.0012 0.0000 0.0000 -0.0239 0.0000 0.0000 -0.0012 -0.0016 17. (1.99936) LP ( 1) F 3 s( 90.42%)p 0.11( 9.58%)d 0.00( 0.00%) 0.0000 0.9509 -0.0021 0.0002 0.2772 -0.0037 0.1377 -0.0003 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0006 -0.0010 18. (1.99632) LP ( 2) F 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0012 0.0000 -0.0219 -0.0010 0.0000 0.0000 19. (1.93546) LP ( 3) F 3 s( 2.03%)p48.24( 97.91%)d 0.03( 0.06%) 0.0000 0.1425 -0.0007 -0.0004 0.0030 0.0005 -0.9895 0.0012 0.0000 0.0000 0.0240 0.0000 0.0000 -0.0012 -0.0016 20. (1.99938) LP ( 1) F 4 s( 92.84%)p 0.08( 7.16%)d 0.00( 0.00%) 0.0000 0.9635 -0.0008 0.0003 0.0002 0.0000 0.2676 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0010 21. (1.99622) LP ( 2) F 4 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 0.0000 0.0000 0.9997 0.0005 0.0000 0.0000 -0.0259 0.0000 0.0000 22. (1.97234) LP ( 3) F 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0016 -0.0007 0.0000 0.0000 0.0000 -0.0277 0.0000 0.0000 0.0000 0.0000 23. (0.01129) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.57%)d62.65( 98.43%) 0.0000 0.0000 0.0001 0.0014 0.0000 0.0000 -0.0346 -0.1205 0.0000 0.0003 0.0011 0.0000 0.0000 0.0000 0.9921 0.0000 0.0000 0.0022 0.0013 24. (0.00814) RY*( 2)Cl 1 s( 21.52%)p 2.29( 49.34%)d 1.35( 29.14%) 0.0000 0.0000 0.0331 0.4627 0.0010 0.0000 0.0004 0.0019 0.0000 0.1105 0.6937 0.0000 0.0000 0.0000 -0.0021 0.0000 0.0000 0.1085 0.5288 25. (0.00688) RY*( 3)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0000 1.0000 -0.0010 0.0000 0.0000 26. (0.00375) RY*( 4)Cl 1 s( 0.00%)p 1.00( 0.90%)d99.99( 99.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0079 -0.0944 0.0000 0.0009 0.9955 0.0000 0.0000 27. (0.00167) RY*( 5)Cl 1 s( 0.00%)p 1.00( 98.50%)d 0.02( 1.50%) 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 0.0641 0.9904 0.0000 -0.0001 -0.0014 0.0000 0.0000 0.0000 0.1225 0.0000 0.0000 0.0011 -0.0017 28. (0.00045) RY*( 6)Cl 1 s( 17.43%)p 0.80( 13.88%)d 3.94( 68.69%) 0.0000 0.0000 0.0092 0.4060 0.0967 0.0000 0.0000 -0.0007 0.0000 -0.0035 0.3726 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 -0.2209 -0.7988 29. (0.00030) RY*( 7)Cl 1 s( 0.00%)p 1.00( 99.11%)d 0.01( 0.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0334 0.9950 0.0000 0.0012 0.0941 0.0000 0.0000 30. (0.00015) RY*( 8)Cl 1 s( 50.14%)p 0.59( 29.64%)d 0.40( 20.22%) 0.0000 0.0000 0.0094 0.7047 0.0684 0.0000 0.0001 -0.0013 0.0000 0.0552 -0.5416 0.0000 0.0000 0.0000 -0.0015 0.0000 0.0000 0.4495 -0.0106 31. (0.00000) RY*( 9)Cl 1 s( 99.36%)p 0.00( 0.00%)d 0.01( 0.63%) 32. (0.00063) RY*( 1) F 2 s( 66.76%)p 0.24( 16.27%)d 0.25( 16.97%) 0.0000 0.0013 0.8167 0.0243 0.0023 0.3932 -0.0071 0.0899 0.0000 0.0000 0.2768 0.0000 0.0000 -0.2781 0.1253 33. (0.00021) RY*( 2) F 2 s( 4.09%)p19.42( 79.51%)d 4.01( 16.40%) 0.0000 -0.0017 0.1345 0.1511 -0.0045 0.2104 0.0068 -0.8665 0.0000 0.0000 -0.3592 0.0000 0.0000 0.1290 0.1354 34. (0.00020) RY*( 3) F 2 s( 0.00%)p 1.00( 14.25%)d 6.02( 85.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.3770 0.0000 0.9219 -0.0866 0.0000 0.0000 35. (0.00007) RY*( 4) F 2 s( 0.00%)p 1.00( 84.18%)d 0.19( 15.82%) 36. (0.00004) RY*( 5) F 2 s( 9.06%)p 3.97( 35.94%)d 6.07( 55.01%) 37. (0.00004) RY*( 6) F 2 s( 7.26%)p 1.02( 7.44%)d11.74( 85.30%) 38. (0.00002) RY*( 7) F 2 s( 65.97%)p 0.05( 3.30%)d 0.47( 30.72%) 39. (0.00001) RY*( 8) F 2 s( 0.00%)p 1.00( 1.61%)d61.01( 98.39%) 40. (0.00000) RY*( 9) F 2 s( 42.93%)p 1.24( 53.44%)d 0.08( 3.63%) 41. (0.00000) RY*(10) F 2 s( 3.93%)p 1.09( 4.29%)d23.38( 91.79%) 42. (0.00063) RY*( 1) F 3 s( 66.79%)p 0.24( 16.25%)d 0.25( 16.95%) 0.0000 0.0013 0.8169 0.0246 -0.0024 -0.3930 -0.0070 0.0896 0.0000 0.0000 -0.2750 0.0000 0.0000 -0.2795 0.1257 43. (0.00021) RY*( 2) F 3 s( 4.09%)p19.44( 79.50%)d 4.01( 16.41%) 0.0000 -0.0017 0.1336 0.1518 0.0045 -0.2114 0.0068 -0.8662 0.0000 0.0000 0.3585 0.0000 0.0000 0.1314 0.1352 44. (0.00020) RY*( 3) F 3 s( 0.00%)p 1.00( 14.29%)d 6.00( 85.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0207 0.3774 0.0000 0.9219 0.0848 0.0000 0.0000 45. (0.00007) RY*( 4) F 3 s( 0.00%)p 1.00( 84.16%)d 0.19( 15.84%) 46. (0.00004) RY*( 5) F 3 s( 8.86%)p 4.03( 35.71%)d 6.25( 55.43%) 47. (0.00004) RY*( 6) F 3 s( 7.29%)p 1.04( 7.56%)d11.69( 85.16%) 48. (0.00002) RY*( 7) F 3 s( 66.08%)p 0.05( 3.39%)d 0.46( 30.53%) 49. (0.00001) RY*( 8) F 3 s( 0.00%)p 1.00( 1.60%)d61.33( 98.40%) 50. (0.00000) RY*( 9) F 3 s( 42.93%)p 1.25( 53.50%)d 0.08( 3.58%) 51. (0.00000) RY*(10) F 3 s( 3.97%)p 1.08( 4.28%)d23.12( 91.75%) 52. (0.00077) RY*( 1) F 4 s( 0.00%)p 1.00( 78.00%)d 0.28( 22.00%) 0.0000 0.0000 0.0008 0.0001 -0.0115 0.8831 0.0000 -0.0011 0.0000 0.0000 -0.4691 0.0000 0.0000 -0.0009 0.0004 53. (0.00034) RY*( 2) F 4 s( 66.61%)p 0.41( 27.23%)d 0.09( 6.16%) 0.0000 -0.0013 0.8150 0.0419 0.0000 -0.0015 0.0018 -0.5218 0.0000 0.0000 0.0003 0.0000 0.0000 -0.1253 0.2143 54. (0.00032) RY*( 3) F 4 s( 0.00%)p 1.00( 13.51%)d 6.40( 86.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0239 0.3667 0.0000 0.0007 0.9300 0.0000 0.0000 55. (0.00008) RY*( 4) F 4 s( 0.00%)p 1.00( 22.08%)d 3.53( 77.92%) 56. (0.00003) RY*( 5) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 57. (0.00004) RY*( 6) F 4 s( 5.60%)p 0.16( 0.90%)d16.68( 93.50%) 58. (0.00002) RY*( 7) F 4 s( 10.96%)p 1.26( 13.85%)d 6.86( 75.19%) 59. (0.00000) RY*( 8) F 4 s( 0.00%)p 1.00( 86.56%)d 0.16( 13.44%) 60. (0.00000) RY*( 9) F 4 s( 85.45%)p 0.00( 0.38%)d 0.17( 14.17%) 61. (0.00000) RY*(10) F 4 s( 31.41%)p 1.84( 57.81%)d 0.34( 10.79%) 62. (0.18173) BD*( 1)Cl 1 - F 2 ( 80.00%) 0.8944*Cl 1 s( 6.80%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 0.1043 -0.2389 0.0018 0.0000 -0.7050 0.0474 0.0000 0.2668 0.1727 0.0000 0.0000 0.0000 -0.0197 0.0000 0.0000 0.5431 -0.1908 ( 20.00%) -0.4472* F 2 s( 7.52%)p12.29( 92.35%)d 0.02( 0.13%) 0.0000 0.2740 0.0089 -0.0014 0.9604 0.0036 0.0348 -0.0016 0.0000 0.0000 0.0007 0.0000 0.0000 0.0315 -0.0180 63. (0.18158) BD*( 1)Cl 1 - F 3 ( 79.99%) 0.8944*Cl 1 s( 6.82%)p 8.80( 60.01%)d 4.87( 33.17%) 0.0000 0.0000 -0.1049 0.2391 -0.0018 0.0000 -0.7055 0.0485 0.0000 -0.2651 -0.1727 0.0000 0.0000 0.0000 -0.0178 0.0000 0.0000 -0.5431 0.1909 ( 20.01%) -0.4473* F 3 s( 7.55%)p12.23( 92.32%)d 0.02( 0.13%) 0.0000 -0.2746 -0.0089 0.0014 0.9601 0.0036 -0.0366 0.0016 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0315 0.0180 64. (0.14928) BD*( 1)Cl 1 - F 4 ( 68.08%) 0.8251*Cl 1 s( 6.96%)p11.22( 78.07%)d 2.15( 14.97%) 0.0000 0.0000 -0.2594 -0.0482 0.0011 0.0000 -0.0009 -0.0002 0.0000 -0.8683 0.1635 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.3832 -0.0533 ( 31.92%) -0.5650* F 4 s( 7.14%)p12.97( 92.67%)d 0.03( 0.19%) 0.0000 -0.2673 -0.0016 0.0017 0.0007 0.0000 0.9626 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0376 0.0213 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cl 1 - F 2 90.0 177.1 90.0 326.2 149.1 90.0 2.0 4.9 2. BD ( 1)Cl 1 - F 3 90.0 2.8 90.0 213.7 149.1 90.0 177.9 4.9 12. LP ( 1)Cl 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 3) F 2 -- -- 90.0 269.7 -- -- -- -- 18. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 90.0 270.2 -- -- -- -- 21. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.0 0.0 -- -- -- -- 62. BD*( 1)Cl 1 - F 2 90.0 177.1 90.0 326.2 149.1 90.0 2.0 4.9 63. BD*( 1)Cl 1 - F 3 90.0 2.8 90.0 213.7 149.1 90.0 177.9 4.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.97 1.08 0.053 1. BD ( 1)Cl 1 - F 2 / 47. RY*( 6) F 3 0.67 2.73 0.040 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 6.86 0.73 0.064 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 86.60 0.73 0.227 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 32.19 0.57 0.121 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.97 1.09 0.053 2. BD ( 1)Cl 1 - F 3 / 37. RY*( 6) F 2 0.67 2.73 0.040 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 86.67 0.73 0.227 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 6.85 0.73 0.064 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 32.18 0.57 0.121 3. BD ( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.31 1.25 0.049 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 44.86 0.90 0.183 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 44.83 0.90 0.183 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 3.19 0.73 0.044 9. CR ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 1.46 24.72 0.178 10. CR ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 1.47 24.72 0.179 13. LP ( 2)Cl 1 / 64. BD*( 1)Cl 1 - F 4 1.05 0.90 0.029 14. LP ( 1) F 2 / 27. RY*( 5)Cl 1 0.57 1.66 0.027 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 5.41 1.31 0.079 15. LP ( 2) F 2 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 2.39 1.12 0.047 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 2.38 0.58 0.034 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 4.10 0.41 0.038 17. LP ( 1) F 3 / 27. RY*( 5)Cl 1 0.57 1.66 0.028 17. LP ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 5.43 1.31 0.079 18. LP ( 2) F 3 / 25. RY*( 3)Cl 1 2.35 1.13 0.046 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 2.41 1.12 0.047 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 2.39 0.58 0.034 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 4.12 0.41 0.038 20. LP ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 1.24 1.40 0.039 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 1.23 1.40 0.039 21. LP ( 2) F 4 / 26. RY*( 4)Cl 1 2.77 1.18 0.051 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 2.42 1.17 0.048 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 2.70 0.63 0.038 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 2.70 0.63 0.038 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 0.69 0.26 0.039 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 7.67 0.35 0.154 62. BD*( 1)Cl 1 - F 2 / 37. RY*( 6) F 2 1.06 2.00 0.136 62. BD*( 1)Cl 1 - F 2 / 42. RY*( 1) F 3 0.74 1.52 0.099 62. BD*( 1)Cl 1 - F 2 / 47. RY*( 6) F 3 0.53 2.00 0.097 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 0.70 0.26 0.039 63. BD*( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 7.68 0.35 0.154 63. BD*( 1)Cl 1 - F 3 / 32. RY*( 1) F 2 0.74 1.52 0.099 63. BD*( 1)Cl 1 - F 3 / 37. RY*( 6) F 2 0.53 2.00 0.096 63. BD*( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 1.06 2.00 0.137 64. BD*( 1)Cl 1 - F 4 / 24. RY*( 2)Cl 1 2.22 0.43 0.098 64. BD*( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.14 0.52 0.109 64. BD*( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 48.76 0.17 0.197 64. BD*( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 48.60 0.17 0.197 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.85720 -0.56945 63(g),64(g),62(g),30(g) 47(v) 2. BD ( 1)Cl 1 - F 3 1.85721 -0.57079 62(g),64(g),63(g),30(g) 37(v) 3. BD ( 1)Cl 1 - F 4 1.90756 -0.73338 62(g),63(g),64(g),30(g) 4. CR ( 1)Cl 1 2.00000 -100.75426 5. CR ( 2)Cl 1 1.99998 -10.65460 6. CR ( 3)Cl 1 1.99998 -7.44713 7. CR ( 4)Cl 1 1.99998 -7.44579 8. CR ( 5)Cl 1 2.00000 -7.43016 9. CR ( 1) F 2 1.99999 -24.56079 63(v) 10. CR ( 1) F 3 1.99999 -24.56113 62(v) 11. CR ( 1) F 4 1.99998 -24.62900 62(v),63(v) 12. LP ( 1)Cl 1 1.99930 -0.44533 13. LP ( 2)Cl 1 1.99924 -0.90485 64(g) 14. LP ( 1) F 2 1.99937 -1.14667 63(v),27(v) 15. LP ( 2) F 2 1.99633 -0.39992 25(v) 16. LP ( 3) F 2 1.93558 -0.41587 64(v),63(v),23(v) 17. LP ( 1) F 3 1.99936 -1.14697 62(v),27(v) 18. LP ( 2) F 3 1.99632 -0.40045 25(v) 19. LP ( 3) F 3 1.93546 -0.41635 64(v),62(v),23(v) 20. LP ( 1) F 4 1.99938 -1.23968 62(v),63(v) 21. LP ( 2) F 4 1.99622 -0.46722 26(v) 22. LP ( 3) F 4 1.97234 -0.46476 62(v),63(v),23(v) 23. RY*( 1)Cl 1 0.01129 0.70262 24. RY*( 2)Cl 1 0.00814 0.42645 25. RY*( 3)Cl 1 0.00688 0.72592 26. RY*( 4)Cl 1 0.00375 0.70984 27. RY*( 5)Cl 1 0.00167 0.51636 28. RY*( 6)Cl 1 0.00045 0.83130 29. RY*( 7)Cl 1 0.00030 0.39399 30. RY*( 8)Cl 1 0.00015 0.51534 31. RY*( 9)Cl 1 0.00000 4.12450 32. RY*( 1) F 2 0.00063 1.68639 33. RY*( 2) F 2 0.00021 1.48736 34. RY*( 3) F 2 0.00020 1.74596 35. RY*( 4) F 2 0.00007 1.35845 36. RY*( 5) F 2 0.00004 1.71078 37. RY*( 6) F 2 0.00004 2.16178 38. RY*( 7) F 2 0.00002 2.54017 39. RY*( 8) F 2 0.00001 1.83111 40. RY*( 9) F 2 0.00000 2.50238 41. RY*( 10) F 2 0.00000 1.87876 42. RY*( 1) F 3 0.00063 1.68685 43. RY*( 2) F 3 0.00021 1.48749 44. RY*( 3) F 3 0.00020 1.74539 45. RY*( 4) F 3 0.00007 1.35859 46. RY*( 5) F 3 0.00004 1.70986 47. RY*( 6) F 3 0.00004 2.16437 48. RY*( 7) F 3 0.00002 2.53701 49. RY*( 8) F 3 0.00001 1.83066 50. RY*( 9) F 3 0.00000 2.50514 51. RY*( 10) F 3 0.00000 1.87873 52. RY*( 1) F 4 0.00077 1.45610 53. RY*( 2) F 4 0.00034 1.86136 54. RY*( 3) F 4 0.00032 1.70308 55. RY*( 4) F 4 0.00008 1.64147 56. RY*( 5) F 4 0.00003 1.78855 57. RY*( 6) F 4 0.00004 2.00103 58. RY*( 7) F 4 0.00002 1.87196 59. RY*( 8) F 4 0.00000 1.31729 60. RY*( 9) F 4 0.00000 3.30323 61. RY*( 10) F 4 0.00000 1.60537 62. BD*( 1)Cl 1 - F 2 0.18173 0.16332 63(g),64(g),30(g),37(g) 42(v),24(g),47(v) 63. BD*( 1)Cl 1 - F 3 0.18158 0.16384 62(g),64(g),30(g),47(g) 32(v),24(g),37(v) 64. BD*( 1)Cl 1 - F 4 0.14928 -0.00279 62(g),63(g),30(g),24(g) ------------------------------- Total Lewis 43.45076 ( 98.7517%) Valence non-Lewis 0.51259 ( 1.1650%) Rydberg non-Lewis 0.03665 ( 0.0833%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-111|FOpt|RB3LYP|6-31G(d,p)|Cl1F3|LEC17|22-F eb-2018|0||# opt=calcfc freq b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine pop=(full,nbo)||ClF3 Optimisation||0,1|Cl,-0.0997170 992,0.6057029173,0.|F,-0.004616,2.3320767928,0.|F,-0.0231046142,-1.120 2450807,0.|F,1.5515862334,0.5973260105,0.||Version=EM64W-G09RevD.01|St ate=1-A'|HF=-759.4653165|RMSD=2.931e-009|RMSF=1.843e-004|Dipole=-0.329 5138,-0.0016143,0.|Quadrupole=1.9136632,-3.336637,1.4229738,-0.0261213 ,0.,0.|PG=CS [SG(Cl1F3)]||@ THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 14 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:29:10 2018. 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: "H:\1st Year Labs\LChandler_ClF3_optf_pop3.chk" ----------------- ClF3 Optimisation ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,-0.0997170992,0.6057029173,0. F,0,-0.004616,2.3320767928,0. F,0,-0.0231046142,-1.1202450807,0. F,0,1.5515862334,0.5973260105,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.729 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7276 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6513 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 174.3053 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 87.1376 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 87.1677 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 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 17 0 -0.099717 0.605703 0.000000 2 9 0 -0.004616 2.332077 0.000000 3 9 0 -0.023105 -1.120245 0.000000 4 9 0 1.551586 0.597326 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.728991 0.000000 3 F 1.727648 3.452371 0.000000 4 F 1.651325 2.330478 2.330172 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.372893 0.000000 2 9 0 -1.726772 -0.285323 0.000000 3 9 0 1.725597 -0.288754 0.000000 4 9 0 0.001175 1.278431 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9443416 4.4637004 3.3191362 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.9240358612 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 64 RedAO= T EigKep= 9.85D-03 NBF= 47 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 Initial guess from the checkpoint file: "H:\1st Year Labs\LChandler_ClF3_optf_pop3.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 (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=3341861. 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) = -759.465316509 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 64 NOA= 22 NOB= 22 NVA= 42 NVB= 42 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=3312042. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 6.16D-15 6.67D-09 XBig12= 4.92D+01 5.29D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 6.16D-15 6.67D-09 XBig12= 1.16D+01 1.10D+00. 12 vectors produced by pass 2 Test12= 6.16D-15 6.67D-09 XBig12= 1.51D-01 1.20D-01. 12 vectors produced by pass 3 Test12= 6.16D-15 6.67D-09 XBig12= 1.99D-03 1.14D-02. 12 vectors produced by pass 4 Test12= 6.16D-15 6.67D-09 XBig12= 9.57D-06 8.44D-04. 12 vectors produced by pass 5 Test12= 6.16D-15 6.67D-09 XBig12= 1.35D-08 3.08D-05. 6 vectors produced by pass 6 Test12= 6.16D-15 6.67D-09 XBig12= 2.02D-11 1.33D-06. 2 vectors produced by pass 7 Test12= 6.16D-15 6.67D-09 XBig12= 1.19D-14 2.92D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 80 with 12 vectors. Isotropic polarizability for W= 0.000000 20.74 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 (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.79316 -24.77823 -24.69714 -24.69664 -9.68445 Alpha occ. eigenvalues -- -7.45028 -7.44825 -7.43165 -1.28166 -1.17380 Alpha occ. eigenvalues -- -1.17142 -0.89004 -0.59478 -0.58894 -0.53822 Alpha occ. eigenvalues -- -0.47547 -0.43670 -0.41268 -0.40896 -0.39205 Alpha occ. eigenvalues -- -0.37433 -0.33453 Alpha virt. eigenvalues -- -0.15079 -0.05178 0.28391 0.34772 0.38097 Alpha virt. eigenvalues -- 0.39100 0.59816 0.64045 0.65987 0.77370 Alpha virt. eigenvalues -- 0.80466 1.06259 1.12232 1.12579 1.16597 Alpha virt. eigenvalues -- 1.20774 1.23711 1.24940 1.25830 1.36163 Alpha virt. eigenvalues -- 1.47539 1.54906 1.78127 1.78309 1.78350 Alpha virt. eigenvalues -- 1.81982 1.82415 1.84520 1.84897 1.87464 Alpha virt. eigenvalues -- 1.89368 1.92755 1.94241 1.94967 1.99844 Alpha virt. eigenvalues -- 2.21601 2.32068 2.60868 3.64122 3.80986 Alpha virt. eigenvalues -- 4.21028 4.30386 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.79316 -24.77823 -24.69714 -24.69664 -9.68445 1 1 Cl 1S 0.99601 0.00000 -0.00001 -0.00001 -0.28480 2 2S 0.01514 0.00003 0.00003 0.00003 1.02278 3 2PX 0.00000 0.00000 -0.00008 0.00008 0.00003 4 2PY 0.00008 -0.00011 -0.00001 -0.00001 0.01151 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02099 -0.00052 -0.00055 -0.00054 0.06931 7 3PX 0.00000 0.00000 0.00014 -0.00014 0.00001 8 3PY -0.00001 0.00028 0.00003 0.00003 0.00170 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00149 -0.00067 -0.00042 -0.00042 -0.01071 11 4PX 0.00000 0.00000 -0.00107 0.00107 0.00000 12 4PY -0.00002 -0.00046 0.00000 0.00000 -0.00044 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00757 0.00020 0.00058 0.00058 -0.01403 15 5YY 0.00758 0.00067 0.00018 0.00018 -0.01444 16 5ZZ 0.00757 0.00020 0.00016 0.00016 -0.01602 17 5XY 0.00000 0.00000 0.00002 -0.00002 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00001 0.00001 0.00199 0.99298 -0.00008 21 2S 0.00008 0.00006 0.00047 0.01933 -0.00014 22 2PX 0.00005 0.00002 0.00006 0.00042 0.00011 23 2PY 0.00000 0.00003 -0.00001 -0.00002 -0.00002 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00013 -0.00006 -0.00140 0.01586 0.00117 26 3PX 0.00005 -0.00002 -0.00030 0.00021 -0.00110 27 3PY 0.00000 -0.00011 0.00004 -0.00001 0.00010 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00001 0.00001 0.00022 -0.00823 -0.00126 30 4YY 0.00006 -0.00002 0.00032 -0.00817 -0.00001 31 4ZZ 0.00006 0.00007 0.00032 -0.00818 -0.00001 32 4XY 0.00001 -0.00009 0.00002 0.00000 0.00006 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00001 0.00001 0.99298 -0.00183 -0.00008 36 2S 0.00008 0.00006 0.01933 0.00040 -0.00014 37 2PX -0.00005 -0.00002 -0.00042 -0.00006 -0.00011 38 2PY 0.00000 0.00003 -0.00002 -0.00001 -0.00002 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00013 -0.00005 0.01586 -0.00146 0.00117 41 3PX -0.00004 0.00002 -0.00021 0.00030 0.00110 42 3PY 0.00000 -0.00011 -0.00001 0.00004 0.00010 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00001 0.00001 -0.00823 0.00025 -0.00126 45 4YY 0.00006 -0.00002 -0.00817 0.00035 -0.00001 46 4ZZ 0.00006 0.00007 -0.00818 0.00035 -0.00001 47 4XY -0.00001 0.00009 0.00000 -0.00002 -0.00006 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00001 0.99303 0.00001 0.00001 -0.00009 51 2S 0.00008 0.01957 0.00011 0.00011 -0.00021 52 2PX 0.00000 0.00000 0.00003 -0.00003 0.00000 53 2PY -0.00004 -0.00062 -0.00002 -0.00002 -0.00009 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00006 0.01507 -0.00022 -0.00022 0.00124 56 3PX 0.00000 0.00000 -0.00004 0.00004 0.00000 57 3PY -0.00004 0.00008 0.00005 0.00005 0.00139 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00005 -0.00798 0.00000 0.00000 -0.00004 60 4YY -0.00007 -0.00816 0.00005 0.00005 -0.00136 61 4ZZ 0.00005 -0.00799 0.00011 0.00011 -0.00004 62 4XY 0.00000 0.00000 0.00006 -0.00006 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.45028 -7.44825 -7.43165 -1.28166 -1.17380 1 1 Cl 1S 0.00000 0.00341 0.00000 0.03204 0.01976 2 2S -0.00001 -0.01264 0.00000 -0.14085 -0.08734 3 2PX 0.99067 0.00164 0.00000 -0.00018 -0.00939 4 2PY -0.00164 0.99077 0.00000 -0.04751 0.02020 5 2PZ 0.00000 0.00000 0.99170 0.00000 0.00000 6 3S 0.00000 -0.00032 0.00000 0.28357 0.17817 7 3PX 0.03012 0.00005 0.00000 0.00038 0.02067 8 3PY -0.00005 0.02955 0.00000 0.10306 -0.04249 9 3PZ 0.00000 0.00000 0.02632 0.00000 0.00000 10 4S 0.00001 0.00208 0.00000 0.04022 0.04176 11 4PX -0.00622 -0.00001 0.00000 -0.00003 0.00057 12 4PY 0.00001 -0.00629 0.00000 -0.00737 -0.00250 13 4PZ 0.00000 0.00000 -0.00687 0.00000 0.00000 14 5XX 0.00001 -0.00076 0.00000 -0.00160 0.03595 15 5YY -0.00001 0.00271 0.00000 0.02138 -0.02818 16 5ZZ 0.00000 -0.00086 0.00000 -0.02118 -0.01092 17 5XY 0.00096 0.00001 0.00000 0.00003 0.00080 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00076 0.00000 0.00000 20 2 F 1S -0.00001 0.00001 0.00000 -0.05176 -0.11666 21 2S -0.00067 0.00005 0.00000 0.11377 0.25800 22 2PX -0.00038 -0.00003 0.00000 0.02915 0.03489 23 2PY -0.00001 -0.00004 0.00000 0.00337 -0.00472 24 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 25 3S 0.00064 -0.00030 0.00000 0.10716 0.25704 26 3PX 0.00293 -0.00011 0.00000 0.01865 0.02650 27 3PY -0.00008 0.00025 0.00000 0.00316 -0.00355 28 3PZ 0.00000 0.00000 0.00030 0.00000 0.00000 29 4XX 0.00188 -0.00004 0.00000 0.00929 0.01476 30 4YY -0.00073 0.00009 0.00000 0.00184 0.00232 31 4ZZ -0.00073 -0.00002 0.00000 0.00100 0.00207 32 4XY -0.00012 -0.00044 0.00000 0.00067 -0.00082 33 4XZ 0.00000 0.00000 -0.00037 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 35 3 F 1S 0.00001 0.00001 0.00000 -0.05228 -0.16353 36 2S 0.00068 0.00005 0.00000 0.11491 0.36055 37 2PX -0.00038 0.00003 0.00000 -0.02939 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0.01046 0.00000 0.00000 0.00000 0.01236 61 4ZZ 0.00206 0.00000 0.00000 0.00000 0.00340 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PX 0.42379 57 3PY 0.00000 0.24800 58 3PZ 0.00000 0.00000 0.44848 59 4XX 0.00000 0.00000 0.00000 0.00032 60 4YY 0.00000 0.00000 0.00000 0.00004 0.00539 61 4ZZ 0.00000 0.00000 0.00000 0.00005 0.00012 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 4ZZ 0.00018 62 4XY 0.00000 0.00162 63 4XZ 0.00000 0.00000 0.00004 64 4YZ 0.00000 0.00000 0.00000 0.00153 Gross orbital populations: 1 1 1 Cl 1S 1.99870 2 2S 1.98942 3 2PX 1.98700 4 2PY 1.98761 5 2PZ 1.99464 6 3S 1.61556 7 3PX 0.78909 8 3PY 0.81264 9 3PZ 1.52677 10 4S 0.38577 11 4PX 0.07845 12 4PY 0.18007 13 4PZ 0.48724 14 5XX 0.03845 15 5YY 0.03146 16 5ZZ -0.01415 17 5XY 0.03086 18 5XZ 0.01968 19 5YZ 0.01260 20 2 F 1S 1.99332 21 2S 0.95158 22 2PX 0.89401 23 2PY 1.15602 24 2PZ 1.20614 25 3S 1.00771 26 3PX 0.60497 27 3PY 0.75829 28 3PZ 0.77663 29 4XX 0.03395 30 4YY 0.00392 31 4ZZ 0.00224 32 4XY 0.00278 33 4XZ 0.00288 34 4YZ 0.00006 35 3 F 1S 1.99332 36 2S 0.95166 37 2PX 0.89415 38 2PY 1.15595 39 2PZ 1.20624 40 3S 1.00748 41 3PX 0.60462 42 3PY 0.75815 43 3PZ 0.77650 44 4XX 0.03403 45 4YY 0.00394 46 4ZZ 0.00226 47 4XY 0.00279 48 4XZ 0.00290 49 4YZ 0.00006 50 4 F 1S 1.99343 51 2S 0.97289 52 2PX 1.21656 53 2PY 0.79007 54 2PZ 1.23282 55 3S 0.97705 56 3PX 0.74196 57 3PY 0.52103 58 3PZ 0.75043 59 4XX 0.00574 60 4YY 0.04390 61 4ZZ 0.00527 62 4XY 0.00401 63 4XZ 0.00013 64 4YZ 0.00429 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.778349 0.039344 0.038930 0.095248 2 F 0.039344 9.374572 0.001114 -0.020515 3 F 0.038930 0.001114 9.374533 -0.020538 4 F 0.095248 -0.020515 -0.020538 9.205380 Mulliken charges: 1 1 Cl 1.048129 2 F -0.394515 3 F -0.394040 4 F -0.259574 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.048129 2 F -0.394515 3 F -0.394040 4 F -0.259574 APT charges: 1 1 Cl 1.482683 2 F -0.594937 3 F -0.595062 4 F -0.292684 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 1.482683 2 F -0.594937 3 F -0.595062 4 F -0.292684 Electronic spatial extent (au): = 318.8385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0078 Y= -0.8375 Z= 0.0000 Tot= 0.8376 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8545 YY= -24.7923 ZZ= -25.4525 XY= 0.0043 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4881 YY= 2.5741 ZZ= 1.9139 XY= 0.0043 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0355 YYY= 1.7163 ZZZ= 0.0000 XYY= -0.0015 XXY= 2.7205 XXZ= 0.0000 XZZ= 0.0030 YZZ= 1.2124 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -202.7794 YYYY= -72.1868 ZZZZ= -18.4464 XXXY= 0.0634 XXXZ= 0.0000 YYYX= 0.0616 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.7676 XXZZ= -34.8047 YYZZ= -15.9440 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0193 N-N= 1.919240358612D+02 E-N=-2.190471782243D+03 KE= 7.561133010376D+02 Symmetry A' KE= 6.901375025906D+02 Symmetry A" KE= 6.597579844697D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.793162 136.910369 2 O -24.778228 37.085292 3 O -24.697144 37.084093 4 O -24.696639 37.084095 5 O -9.684451 21.571920 6 O -7.450279 20.540483 7 O -7.448249 20.546517 8 O -7.431648 20.575534 9 O -1.281664 3.488726 10 O -1.173805 3.846944 11 O -1.171423 3.748237 12 O -0.890043 4.004009 13 O -0.594776 2.996217 14 O -0.588938 3.013405 15 O -0.538217 2.573997 16 O -0.475466 3.096324 17 O -0.436703 3.207388 18 O -0.412676 3.174784 19 O -0.408961 3.145109 20 O -0.392046 3.393816 21 O -0.374328 3.483519 22 O -0.334529 3.485871 23 V -0.150789 3.927824 24 V -0.051781 4.419891 25 V 0.283915 1.864892 26 V 0.347719 2.483252 27 V 0.380974 2.431819 28 V 0.391004 2.033534 29 V 0.598162 3.039061 30 V 0.640445 2.837489 31 V 0.659874 2.820024 32 V 0.773697 2.855694 33 V 0.804656 3.278909 34 V 1.062590 3.377699 35 V 1.122320 4.019841 36 V 1.125785 4.182914 37 V 1.165973 3.788650 38 V 1.207736 4.415849 39 V 1.237115 4.400988 40 V 1.249398 4.362928 41 V 1.258299 4.579965 42 V 1.361629 4.415599 43 V 1.475386 3.217237 44 V 1.549065 3.280545 45 V 1.781273 2.794322 46 V 1.783094 2.992026 47 V 1.783499 2.902666 48 V 1.819822 2.905050 49 V 1.824145 3.357325 50 V 1.845195 2.816958 51 V 1.848971 2.821540 52 V 1.874642 2.916891 53 V 1.893680 3.110141 54 V 1.927547 3.159571 55 V 1.942412 3.116895 56 V 1.949666 3.246118 57 V 1.998444 3.364842 58 V 2.216014 5.167214 59 V 2.320683 5.617376 60 V 2.608679 5.197111 61 V 3.641222 10.744627 62 V 3.809857 11.115933 63 V 4.210284 12.141592 64 V 4.303864 14.257943 Total kinetic energy from orbitals= 7.561133010376D+02 Exact polarizability: 32.967 -0.016 18.647 0.000 0.000 10.598 Approx polarizability: 68.909 -0.046 31.801 0.000 0.000 14.158 ******************************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: ClF3 Optimisation Storage needed: 12664 in NPA, 16611 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.75426 2 Cl 1 S Cor( 2S) 1.99998 -10.65462 3 Cl 1 S Val( 3S) 1.89524 -0.93766 4 Cl 1 S Ryd( 4S) 0.01300 0.38904 5 Cl 1 S Ryd( 5S) 0.00001 4.15170 6 Cl 1 px Cor( 2p) 1.99998 -7.44714 7 Cl 1 px Val( 3p) 0.84441 -0.34285 8 Cl 1 px Ryd( 4p) 0.00510 0.50420 9 Cl 1 py Cor( 2p) 1.99998 -7.44579 10 Cl 1 py Val( 3p) 0.95295 -0.38548 11 Cl 1 py Ryd( 4p) 0.00756 0.41605 12 Cl 1 pz Cor( 2p) 2.00000 -7.43016 13 Cl 1 pz Val( 3p) 1.99694 -0.44419 14 Cl 1 pz Ryd( 4p) 0.00245 0.38483 15 Cl 1 dxy Ryd( 3d) 0.01166 0.71652 16 Cl 1 dxz Ryd( 3d) 0.00688 0.72592 17 Cl 1 dyz Ryd( 3d) 0.00397 0.71786 18 Cl 1 dx2y2 Ryd( 3d) 0.02711 0.85365 19 Cl 1 dz2 Ryd( 3d) 0.00803 0.78728 20 F 2 S Cor( 1S) 1.99999 -24.56075 21 F 2 S Val( 2S) 1.96196 -1.23760 22 F 2 S Ryd( 3S) 0.00059 1.58163 23 F 2 S Ryd( 4S) 0.00002 3.65361 24 F 2 px Val( 2p) 1.55670 -0.39955 25 F 2 px Ryd( 3p) 0.00018 1.61182 26 F 2 py Val( 2p) 1.93515 -0.39775 27 F 2 py Ryd( 3p) 0.00018 1.25895 28 F 2 pz Val( 2p) 1.99538 -0.39909 29 F 2 pz Ryd( 3p) 0.00009 1.23013 30 F 2 dxy Ryd( 3d) 0.00123 1.87300 31 F 2 dxz Ryd( 3d) 0.00113 1.86360 32 F 2 dyz Ryd( 3d) 0.00001 1.84096 33 F 2 dx2y2 Ryd( 3d) 0.00151 2.06161 34 F 2 dz2 Ryd( 3d) 0.00049 1.92526 35 F 3 S Cor( 1S) 1.99999 -24.56109 36 F 3 S Val( 2S) 1.96179 -1.23817 37 F 3 S Ryd( 3S) 0.00059 1.58245 38 F 3 S Ryd( 4S) 0.00002 3.65407 39 F 3 px Val( 2p) 1.55672 -0.40015 40 F 3 px Ryd( 3p) 0.00018 1.61221 41 F 3 py Val( 2p) 1.93496 -0.39828 42 F 3 py Ryd( 3p) 0.00018 1.25867 43 F 3 pz Val( 2p) 1.99536 -0.39962 44 F 3 pz Ryd( 3p) 0.00009 1.22992 45 F 3 dxy Ryd( 3d) 0.00124 1.87262 46 F 3 dxz Ryd( 3d) 0.00113 1.86344 47 F 3 dyz Ryd( 3d) 0.00001 1.84044 48 F 3 dx2y2 Ryd( 3d) 0.00152 2.06250 49 F 3 dz2 Ryd( 3d) 0.00050 1.92521 50 F 4 S Cor( 1S) 1.99998 -24.62899 51 F 4 S Val( 2S) 1.95237 -1.31290 52 F 4 S Ryd( 3S) 0.00024 1.66284 53 F 4 S Ryd( 4S) 0.00001 3.43049 54 F 4 px Val( 2p) 1.97083 -0.46359 55 F 4 px Ryd( 3p) 0.00063 1.25203 56 F 4 py Val( 2p) 1.39081 -0.46680 57 F 4 py Ryd( 3p) 0.00012 1.56707 58 F 4 pz Val( 2p) 1.99488 -0.46608 59 F 4 pz Ryd( 3p) 0.00005 1.19196 60 F 4 dxy Ryd( 3d) 0.00174 1.84438 61 F 4 dxz Ryd( 3d) 0.00003 1.78855 62 F 4 dyz Ryd( 3d) 0.00161 1.82726 63 F 4 dx2y2 Ryd( 3d) 0.00200 2.07681 64 F 4 dz2 Ryd( 3d) 0.00058 1.90478 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.22477 9.99993 5.68954 0.08575 15.77523 F 2 -0.45461 1.99999 7.44919 0.00543 9.45461 F 3 -0.45428 1.99999 7.44883 0.00545 9.45428 F 4 -0.31588 1.99998 7.30888 0.00701 9.31588 ======================================================================= * Total * 0.00000 15.99990 27.89645 0.10365 44.00000 Natural Population -------------------------------------------------------- Core 15.99990 ( 99.9994% of 16) Valence 27.89645 ( 99.6302% of 28) Natural Minimal Basis 43.89635 ( 99.7644% of 44) Natural Rydberg Basis 0.10365 ( 0.2356% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.90)3p( 3.79)4S( 0.01)3d( 0.06)4p( 0.02) F 2 [core]2S( 1.96)2p( 5.49) F 3 [core]2S( 1.96)2p( 5.49) F 4 [core]2S( 1.95)2p( 5.36)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 43.45076 0.54924 8 3 0 11 2 3 0.14 2(2) 1.90 43.45076 0.54924 8 3 0 11 2 3 0.14 3(1) 1.80 43.45076 0.54924 8 3 0 11 0 3 0.14 4(2) 1.80 43.45076 0.54924 8 3 0 11 0 3 0.14 5(1) 1.70 43.45076 0.54924 8 3 0 11 0 3 0.14 6(2) 1.70 43.45076 0.54924 8 3 0 11 0 3 0.14 7(1) 1.60 43.45076 0.54924 8 3 0 11 0 3 0.14 8(2) 1.60 43.45076 0.54924 8 3 0 11 0 3 0.14 9(1) 1.50 42.87277 1.12723 8 1 0 13 0 2 0.65 10(2) 1.50 42.87277 1.12723 8 1 0 13 0 2 0.65 11(1) 1.90 43.45076 0.54924 8 3 0 11 2 3 0.14 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99990 ( 99.999% of 16) Valence Lewis 27.45086 ( 98.039% of 28) ================== ============================ Total Lewis 43.45076 ( 98.752% of 44) ----------------------------------------------------- Valence non-Lewis 0.51259 ( 1.165% of 44) Rydberg non-Lewis 0.03665 ( 0.083% of 44) ================== ============================ Total non-Lewis 0.54924 ( 1.248% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.85720) BD ( 1)Cl 1 - F 2 ( 20.00%) 0.4472*Cl 1 s( 6.80%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 0.1043 -0.2389 0.0018 0.0000 -0.7050 0.0474 0.0000 0.2668 0.1727 0.0000 0.0000 0.0000 -0.0197 0.0000 0.0000 0.5431 -0.1908 ( 80.00%) 0.8944* F 2 s( 7.52%)p12.29( 92.35%)d 0.02( 0.13%) 0.0000 0.2740 0.0089 -0.0014 0.9604 0.0036 0.0348 -0.0016 0.0000 0.0000 0.0007 0.0000 0.0000 0.0315 -0.0180 2. (1.85721) BD ( 1)Cl 1 - F 3 ( 20.01%) 0.4473*Cl 1 s( 6.82%)p 8.80( 60.01%)d 4.87( 33.17%) 0.0000 0.0000 -0.1049 0.2391 -0.0018 0.0000 -0.7055 0.0485 0.0000 -0.2651 -0.1727 0.0000 0.0000 0.0000 -0.0178 0.0000 0.0000 -0.5431 0.1909 ( 79.99%) 0.8944* F 3 s( 7.55%)p12.23( 92.32%)d 0.02( 0.13%) 0.0000 -0.2746 -0.0089 0.0014 0.9601 0.0036 -0.0366 0.0016 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0315 0.0180 3. (1.90756) BD ( 1)Cl 1 - F 4 ( 31.92%) 0.5650*Cl 1 s( 6.96%)p11.22( 78.07%)d 2.15( 14.97%) 0.0000 0.0000 -0.2594 -0.0482 0.0011 0.0000 -0.0009 -0.0002 0.0000 -0.8683 0.1635 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.3832 -0.0533 ( 68.08%) 0.8251* F 4 s( 7.14%)p12.97( 92.67%)d 0.03( 0.19%) 0.0000 -0.2673 -0.0016 0.0017 0.0007 0.0000 0.9626 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0376 0.0213 4. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99998) CR ( 2)Cl 1 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 6. (1.99998) CR ( 3)Cl 1 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 7. (1.99998) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99998) CR ( 1) F 4 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 12. (1.99930) LP ( 1)Cl 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0325 0.0000 0.0000 0.0110 0.0000 0.0000 13. (1.99924) LP ( 2)Cl 1 s( 90.97%)p 0.10( 8.96%)d 0.00( 0.07%) 0.0000 0.0000 0.9537 0.0122 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.2989 -0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0210 0.0170 14. (1.99937) LP ( 1) F 2 s( 90.44%)p 0.11( 9.56%)d 0.00( 0.00%) 0.0000 0.9510 -0.0021 0.0002 -0.2764 0.0037 0.1384 -0.0003 0.0000 0.0000 0.0035 0.0000 0.0000 0.0006 -0.0010 15. (1.99633) LP ( 2) F 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0012 0.0000 0.0218 -0.0011 0.0000 0.0000 16. (1.93558) LP ( 3) F 2 s( 2.03%)p48.12( 97.91%)d 0.03( 0.06%) 0.0000 0.1426 -0.0007 -0.0004 -0.0048 -0.0005 -0.9895 0.0012 0.0000 0.0000 -0.0239 0.0000 0.0000 -0.0012 -0.0016 17. (1.99936) LP ( 1) F 3 s( 90.42%)p 0.11( 9.58%)d 0.00( 0.00%) 0.0000 0.9509 -0.0021 0.0002 0.2772 -0.0037 0.1377 -0.0003 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0006 -0.0010 18. (1.99632) LP ( 2) F 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0012 0.0000 -0.0219 -0.0010 0.0000 0.0000 19. (1.93546) LP ( 3) F 3 s( 2.03%)p48.24( 97.91%)d 0.03( 0.06%) 0.0000 0.1425 -0.0007 -0.0004 0.0030 0.0005 -0.9895 0.0012 0.0000 0.0000 0.0240 0.0000 0.0000 -0.0012 -0.0016 20. (1.99938) LP ( 1) F 4 s( 92.84%)p 0.08( 7.16%)d 0.00( 0.00%) 0.0000 0.9635 -0.0008 0.0003 0.0002 0.0000 0.2676 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0010 21. (1.99622) LP ( 2) F 4 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 0.0000 0.0000 0.9997 0.0005 0.0000 0.0000 -0.0259 0.0000 0.0000 22. (1.97234) LP ( 3) F 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0016 -0.0007 0.0000 0.0000 0.0000 -0.0277 0.0000 0.0000 0.0000 0.0000 23. (0.01129) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.57%)d62.65( 98.43%) 0.0000 0.0000 0.0001 0.0014 0.0000 0.0000 -0.0346 -0.1205 0.0000 0.0003 0.0011 0.0000 0.0000 0.0000 0.9921 0.0000 0.0000 0.0022 0.0013 24. (0.00814) RY*( 2)Cl 1 s( 21.52%)p 2.29( 49.34%)d 1.35( 29.14%) 0.0000 0.0000 0.0331 0.4627 0.0010 0.0000 0.0004 0.0019 0.0000 0.1105 0.6937 0.0000 0.0000 0.0000 -0.0021 0.0000 0.0000 0.1085 0.5288 25. (0.00688) RY*( 3)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0000 1.0000 -0.0010 0.0000 0.0000 26. (0.00375) RY*( 4)Cl 1 s( 0.00%)p 1.00( 0.90%)d99.99( 99.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0079 -0.0944 0.0000 0.0009 0.9955 0.0000 0.0000 27. (0.00167) RY*( 5)Cl 1 s( 0.00%)p 1.00( 98.50%)d 0.02( 1.50%) 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 0.0641 0.9904 0.0000 -0.0001 -0.0014 0.0000 0.0000 0.0000 0.1225 0.0000 0.0000 0.0011 -0.0017 28. (0.00045) RY*( 6)Cl 1 s( 17.43%)p 0.80( 13.88%)d 3.94( 68.69%) 0.0000 0.0000 0.0092 0.4060 0.0967 0.0000 0.0000 -0.0007 0.0000 -0.0035 0.3726 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 -0.2209 -0.7988 29. (0.00030) RY*( 7)Cl 1 s( 0.00%)p 1.00( 99.11%)d 0.01( 0.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0334 0.9950 0.0000 0.0012 0.0941 0.0000 0.0000 30. (0.00015) RY*( 8)Cl 1 s( 50.14%)p 0.59( 29.64%)d 0.40( 20.22%) 0.0000 0.0000 0.0094 0.7047 0.0684 0.0000 0.0001 -0.0013 0.0000 0.0552 -0.5416 0.0000 0.0000 0.0000 -0.0015 0.0000 0.0000 0.4495 -0.0106 31. (0.00000) RY*( 9)Cl 1 s( 99.36%)p 0.00( 0.00%)d 0.01( 0.63%) 32. (0.00063) RY*( 1) F 2 s( 66.76%)p 0.24( 16.27%)d 0.25( 16.97%) 0.0000 0.0013 0.8167 0.0243 0.0023 0.3932 -0.0071 0.0899 0.0000 0.0000 0.2768 0.0000 0.0000 -0.2781 0.1253 33. (0.00021) RY*( 2) F 2 s( 4.09%)p19.42( 79.51%)d 4.01( 16.40%) 0.0000 -0.0017 0.1345 0.1511 -0.0045 0.2104 0.0068 -0.8665 0.0000 0.0000 -0.3592 0.0000 0.0000 0.1290 0.1354 34. (0.00020) RY*( 3) F 2 s( 0.00%)p 1.00( 14.25%)d 6.02( 85.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.3770 0.0000 0.9219 -0.0866 0.0000 0.0000 35. (0.00007) RY*( 4) F 2 s( 0.00%)p 1.00( 84.18%)d 0.19( 15.82%) 36. (0.00004) RY*( 5) F 2 s( 9.06%)p 3.97( 35.94%)d 6.07( 55.01%) 37. (0.00004) RY*( 6) F 2 s( 7.26%)p 1.02( 7.44%)d11.74( 85.30%) 38. (0.00002) RY*( 7) F 2 s( 65.97%)p 0.05( 3.30%)d 0.47( 30.72%) 39. (0.00001) RY*( 8) F 2 s( 0.00%)p 1.00( 1.61%)d61.01( 98.39%) 40. (0.00000) RY*( 9) F 2 s( 42.93%)p 1.24( 53.44%)d 0.08( 3.63%) 41. (0.00000) RY*(10) F 2 s( 3.93%)p 1.09( 4.29%)d23.38( 91.79%) 42. (0.00063) RY*( 1) F 3 s( 66.79%)p 0.24( 16.25%)d 0.25( 16.95%) 0.0000 0.0013 0.8169 0.0246 -0.0024 -0.3930 -0.0070 0.0896 0.0000 0.0000 -0.2750 0.0000 0.0000 -0.2795 0.1257 43. (0.00021) RY*( 2) F 3 s( 4.09%)p19.44( 79.50%)d 4.01( 16.41%) 0.0000 -0.0017 0.1336 0.1518 0.0045 -0.2114 0.0068 -0.8662 0.0000 0.0000 0.3585 0.0000 0.0000 0.1314 0.1352 44. (0.00020) RY*( 3) F 3 s( 0.00%)p 1.00( 14.29%)d 6.00( 85.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0207 0.3774 0.0000 0.9219 0.0848 0.0000 0.0000 45. (0.00007) RY*( 4) F 3 s( 0.00%)p 1.00( 84.16%)d 0.19( 15.84%) 46. (0.00004) RY*( 5) F 3 s( 8.86%)p 4.03( 35.71%)d 6.25( 55.43%) 47. (0.00004) RY*( 6) F 3 s( 7.29%)p 1.04( 7.56%)d11.69( 85.16%) 48. (0.00002) RY*( 7) F 3 s( 66.08%)p 0.05( 3.39%)d 0.46( 30.53%) 49. (0.00001) RY*( 8) F 3 s( 0.00%)p 1.00( 1.60%)d61.33( 98.40%) 50. (0.00000) RY*( 9) F 3 s( 42.93%)p 1.25( 53.50%)d 0.08( 3.58%) 51. (0.00000) RY*(10) F 3 s( 3.97%)p 1.08( 4.28%)d23.12( 91.75%) 52. (0.00077) RY*( 1) F 4 s( 0.00%)p 1.00( 78.00%)d 0.28( 22.00%) 0.0000 0.0000 0.0008 0.0001 -0.0115 0.8831 0.0000 -0.0011 0.0000 0.0000 -0.4691 0.0000 0.0000 -0.0009 0.0004 53. (0.00034) RY*( 2) F 4 s( 66.61%)p 0.41( 27.23%)d 0.09( 6.16%) 0.0000 -0.0013 0.8150 0.0419 0.0000 -0.0015 0.0018 -0.5218 0.0000 0.0000 0.0003 0.0000 0.0000 -0.1253 0.2143 54. (0.00032) RY*( 3) F 4 s( 0.00%)p 1.00( 13.51%)d 6.40( 86.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0239 0.3667 0.0000 0.0007 0.9300 0.0000 0.0000 55. (0.00008) RY*( 4) F 4 s( 0.00%)p 1.00( 22.08%)d 3.53( 77.92%) 56. (0.00003) RY*( 5) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 57. (0.00004) RY*( 6) F 4 s( 5.60%)p 0.16( 0.90%)d16.68( 93.50%) 58. (0.00002) RY*( 7) F 4 s( 10.96%)p 1.26( 13.85%)d 6.86( 75.19%) 59. (0.00000) RY*( 8) F 4 s( 0.00%)p 1.00( 86.56%)d 0.16( 13.44%) 60. (0.00000) RY*( 9) F 4 s( 85.45%)p 0.00( 0.38%)d 0.17( 14.17%) 61. (0.00000) RY*(10) F 4 s( 31.41%)p 1.84( 57.81%)d 0.34( 10.79%) 62. (0.18173) BD*( 1)Cl 1 - F 2 ( 80.00%) 0.8944*Cl 1 s( 6.80%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 0.1043 -0.2389 0.0018 0.0000 -0.7050 0.0474 0.0000 0.2668 0.1727 0.0000 0.0000 0.0000 -0.0197 0.0000 0.0000 0.5431 -0.1908 ( 20.00%) -0.4472* F 2 s( 7.52%)p12.29( 92.35%)d 0.02( 0.13%) 0.0000 0.2740 0.0089 -0.0014 0.9604 0.0036 0.0348 -0.0016 0.0000 0.0000 0.0007 0.0000 0.0000 0.0315 -0.0180 63. (0.18158) BD*( 1)Cl 1 - F 3 ( 79.99%) 0.8944*Cl 1 s( 6.82%)p 8.80( 60.01%)d 4.87( 33.17%) 0.0000 0.0000 -0.1049 0.2391 -0.0018 0.0000 -0.7055 0.0485 0.0000 -0.2651 -0.1727 0.0000 0.0000 0.0000 -0.0178 0.0000 0.0000 -0.5431 0.1909 ( 20.01%) -0.4473* F 3 s( 7.55%)p12.23( 92.32%)d 0.02( 0.13%) 0.0000 -0.2746 -0.0089 0.0014 0.9601 0.0036 -0.0366 0.0016 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0315 0.0180 64. (0.14928) BD*( 1)Cl 1 - F 4 ( 68.08%) 0.8251*Cl 1 s( 6.96%)p11.22( 78.07%)d 2.15( 14.97%) 0.0000 0.0000 -0.2594 -0.0482 0.0011 0.0000 -0.0009 -0.0002 0.0000 -0.8683 0.1635 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.3832 -0.0533 ( 31.92%) -0.5650* F 4 s( 7.14%)p12.97( 92.67%)d 0.03( 0.19%) 0.0000 -0.2673 -0.0016 0.0017 0.0007 0.0000 0.9626 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0376 0.0213 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cl 1 - F 2 90.0 177.1 90.0 326.2 149.1 90.0 2.0 4.9 2. BD ( 1)Cl 1 - F 3 90.0 2.8 90.0 213.7 149.1 90.0 177.9 4.9 12. LP ( 1)Cl 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 3) F 2 -- -- 90.0 269.7 -- -- -- -- 18. LP ( 2) F 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 90.0 270.2 -- -- -- -- 21. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.0 0.0 -- -- -- -- 62. BD*( 1)Cl 1 - F 2 90.0 177.1 90.0 326.2 149.1 90.0 2.0 4.9 63. BD*( 1)Cl 1 - F 3 90.0 2.8 90.0 213.7 149.1 90.0 177.9 4.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.97 1.08 0.053 1. BD ( 1)Cl 1 - F 2 / 47. RY*( 6) F 3 0.67 2.73 0.040 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 6.86 0.73 0.064 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 86.60 0.73 0.227 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 32.19 0.57 0.121 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.97 1.09 0.053 2. BD ( 1)Cl 1 - F 3 / 37. RY*( 6) F 2 0.67 2.73 0.040 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 86.67 0.73 0.227 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 6.85 0.73 0.064 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 32.18 0.57 0.121 3. BD ( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.31 1.25 0.049 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 44.86 0.90 0.183 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 44.83 0.90 0.183 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 3.19 0.73 0.044 9. CR ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 1.46 24.72 0.178 10. CR ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 1.47 24.72 0.179 13. LP ( 2)Cl 1 / 64. BD*( 1)Cl 1 - F 4 1.05 0.90 0.029 14. LP ( 1) F 2 / 27. RY*( 5)Cl 1 0.57 1.66 0.027 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 5.41 1.31 0.079 15. LP ( 2) F 2 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 2.39 1.12 0.047 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 2.38 0.58 0.034 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 4.10 0.41 0.038 17. LP ( 1) F 3 / 27. RY*( 5)Cl 1 0.57 1.66 0.028 17. LP ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 5.43 1.31 0.079 18. LP ( 2) F 3 / 25. RY*( 3)Cl 1 2.35 1.13 0.046 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 2.41 1.12 0.047 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 2.39 0.58 0.034 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 4.12 0.41 0.038 20. LP ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 1.24 1.40 0.039 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 1.23 1.40 0.039 21. LP ( 2) F 4 / 26. RY*( 4)Cl 1 2.77 1.18 0.051 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 2.42 1.17 0.048 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 2.70 0.63 0.038 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 2.70 0.63 0.038 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 0.69 0.26 0.039 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 7.67 0.35 0.154 62. BD*( 1)Cl 1 - F 2 / 37. RY*( 6) F 2 1.06 2.00 0.136 62. BD*( 1)Cl 1 - F 2 / 42. RY*( 1) F 3 0.74 1.52 0.099 62. BD*( 1)Cl 1 - F 2 / 47. RY*( 6) F 3 0.53 2.00 0.097 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 0.70 0.26 0.039 63. BD*( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 7.68 0.35 0.154 63. BD*( 1)Cl 1 - F 3 / 32. RY*( 1) F 2 0.74 1.52 0.099 63. BD*( 1)Cl 1 - F 3 / 37. RY*( 6) F 2 0.53 2.00 0.096 63. BD*( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 1.06 2.00 0.137 64. BD*( 1)Cl 1 - F 4 / 24. RY*( 2)Cl 1 2.22 0.43 0.098 64. BD*( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.14 0.52 0.109 64. BD*( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 48.76 0.17 0.197 64. BD*( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 48.60 0.17 0.197 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.85720 -0.56945 63(g),64(g),62(g),30(g) 47(v) 2. BD ( 1)Cl 1 - F 3 1.85721 -0.57079 62(g),64(g),63(g),30(g) 37(v) 3. BD ( 1)Cl 1 - F 4 1.90756 -0.73338 62(g),63(g),64(g),30(g) 4. CR ( 1)Cl 1 2.00000 -100.75426 5. CR ( 2)Cl 1 1.99998 -10.65460 6. CR ( 3)Cl 1 1.99998 -7.44713 7. CR ( 4)Cl 1 1.99998 -7.44579 8. CR ( 5)Cl 1 2.00000 -7.43016 9. CR ( 1) F 2 1.99999 -24.56079 63(v) 10. CR ( 1) F 3 1.99999 -24.56113 62(v) 11. CR ( 1) F 4 1.99998 -24.62900 62(v),63(v) 12. LP ( 1)Cl 1 1.99930 -0.44533 13. LP ( 2)Cl 1 1.99924 -0.90485 64(g) 14. LP ( 1) F 2 1.99937 -1.14667 63(v),27(v) 15. LP ( 2) F 2 1.99633 -0.39992 25(v) 16. LP ( 3) F 2 1.93558 -0.41587 64(v),63(v),23(v) 17. LP ( 1) F 3 1.99936 -1.14697 62(v),27(v) 18. LP ( 2) F 3 1.99632 -0.40045 25(v) 19. LP ( 3) F 3 1.93546 -0.41635 64(v),62(v),23(v) 20. LP ( 1) F 4 1.99938 -1.23968 62(v),63(v) 21. LP ( 2) F 4 1.99622 -0.46722 26(v) 22. LP ( 3) F 4 1.97234 -0.46476 62(v),63(v),23(v) 23. RY*( 1)Cl 1 0.01129 0.70262 24. RY*( 2)Cl 1 0.00814 0.42645 25. RY*( 3)Cl 1 0.00688 0.72592 26. RY*( 4)Cl 1 0.00375 0.70984 27. RY*( 5)Cl 1 0.00167 0.51636 28. RY*( 6)Cl 1 0.00045 0.83130 29. RY*( 7)Cl 1 0.00030 0.39399 30. RY*( 8)Cl 1 0.00015 0.51534 31. RY*( 9)Cl 1 0.00000 4.12450 32. RY*( 1) F 2 0.00063 1.68639 33. RY*( 2) F 2 0.00021 1.48736 34. RY*( 3) F 2 0.00020 1.74596 35. RY*( 4) F 2 0.00007 1.35845 36. RY*( 5) F 2 0.00004 1.71078 37. RY*( 6) F 2 0.00004 2.16178 38. RY*( 7) F 2 0.00002 2.54017 39. RY*( 8) F 2 0.00001 1.83111 40. RY*( 9) F 2 0.00000 2.50238 41. RY*( 10) F 2 0.00000 1.87876 42. RY*( 1) F 3 0.00063 1.68685 43. RY*( 2) F 3 0.00021 1.48749 44. RY*( 3) F 3 0.00020 1.74539 45. RY*( 4) F 3 0.00007 1.35859 46. RY*( 5) F 3 0.00004 1.70986 47. RY*( 6) F 3 0.00004 2.16437 48. RY*( 7) F 3 0.00002 2.53701 49. RY*( 8) F 3 0.00001 1.83066 50. RY*( 9) F 3 0.00000 2.50514 51. RY*( 10) F 3 0.00000 1.87873 52. RY*( 1) F 4 0.00077 1.45610 53. RY*( 2) F 4 0.00034 1.86136 54. RY*( 3) F 4 0.00032 1.70308 55. RY*( 4) F 4 0.00008 1.64147 56. RY*( 5) F 4 0.00003 1.78855 57. RY*( 6) F 4 0.00004 2.00103 58. RY*( 7) F 4 0.00002 1.87196 59. RY*( 8) F 4 0.00000 1.31729 60. RY*( 9) F 4 0.00000 3.30323 61. RY*( 10) F 4 0.00000 1.60537 62. BD*( 1)Cl 1 - F 2 0.18173 0.16332 63(g),64(g),30(g),37(g) 42(v),24(g),47(v) 63. BD*( 1)Cl 1 - F 3 0.18158 0.16384 62(g),64(g),30(g),47(g) 32(v),24(g),37(v) 64. BD*( 1)Cl 1 - F 4 0.14928 -0.00279 62(g),63(g),30(g),24(g) ------------------------------- Total Lewis 43.45076 ( 98.7517%) Valence non-Lewis 0.51259 ( 1.1650%) Rydberg non-Lewis 0.03665 ( 0.0833%) ------------------------------- Total unit 1 44.00000 (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 --- -7.1760 -4.3687 -0.0028 -0.0014 0.0016 7.4603 Low frequencies --- 304.6230 309.0486 401.0182 Diagonal vibrational polarizability: 17.7605055 6.0574083 5.0980896 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 304.6227 309.0480 401.0182 Red. masses -- 21.4777 24.5149 19.3611 Frc consts -- 1.1743 1.3795 1.8345 IR Inten -- 13.5013 18.0937 0.9508 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.39 0.00 0.00 0.00 0.59 0.15 0.00 0.00 2 9 -0.08 -0.57 0.00 0.00 0.00 -0.57 0.25 0.36 0.00 3 9 0.08 -0.57 0.00 0.00 0.00 -0.57 0.25 -0.36 0.00 4 9 0.00 0.42 0.00 0.00 0.00 0.06 -0.77 0.00 0.00 4 5 6 A' A' A' Frequencies -- 541.2575 736.0885 752.8645 Red. masses -- 19.0526 22.7470 25.3111 Frc consts -- 3.2886 7.2616 8.4527 IR Inten -- 2.7512 38.1268 370.6273 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.06 0.00 -0.01 0.48 0.00 0.63 0.01 0.00 2 9 0.69 -0.06 0.00 0.18 -0.03 0.00 -0.54 0.06 0.00 3 9 -0.68 -0.05 0.00 -0.16 -0.02 0.00 -0.55 -0.06 0.00 4 9 0.00 0.22 0.00 0.00 -0.84 0.00 -0.07 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Molecular mass: 91.96406 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 139.42318 404.31504 543.73821 X 1.00000 0.00105 0.00000 Y -0.00105 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.62123 0.21422 0.15929 Rotational constants (GHZ): 12.94434 4.46370 3.31914 Zero-point vibrational energy 18212.5 (Joules/Mol) 4.35290 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 438.28 444.65 576.97 778.75 1059.07 (Kelvin) 1083.20 Zero-point correction= 0.006937 (Hartree/Particle) Thermal correction to Energy= 0.011289 Thermal correction to Enthalpy= 0.012233 Thermal correction to Gibbs Free Energy= -0.020644 Sum of electronic and zero-point Energies= -759.458380 Sum of electronic and thermal Energies= -759.454028 Sum of electronic and thermal Enthalpies= -759.453084 Sum of electronic and thermal Free Energies= -759.485960 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.084 13.403 69.195 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.468 Rotational 0.889 2.981 24.931 Vibrational 5.306 7.441 4.796 Vibration 1 0.696 1.665 1.391 Vibration 2 0.698 1.656 1.367 Vibration 3 0.767 1.468 0.959 Vibration 4 0.896 1.159 0.563 Q Log10(Q) Ln(Q) Total Bot 0.313007D+10 9.495554 21.864321 Total V=0 0.485567D+13 12.686249 29.211169 Vib (Bot) 0.144080D-02 -2.841397 -6.542559 Vib (Bot) 1 0.622669D+00 -0.205743 -0.473740 Vib (Bot) 2 0.612194D+00 -0.213111 -0.490706 Vib (Bot) 3 0.444128D+00 -0.352492 -0.811642 Vib (Bot) 4 0.292368D+00 -0.534070 -1.229741 Vib (V=0) 0.223511D+01 0.349298 0.804289 Vib (V=0) 1 0.129857D+01 0.113466 0.261265 Vib (V=0) 2 0.129043D+01 0.110735 0.254976 Vib (V=0) 3 0.116877D+01 0.067728 0.155950 Vib (V=0) 4 0.107921D+01 0.033104 0.076225 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.346643D+08 7.539882 17.361221 Rotational 0.626713D+05 4.797069 11.045659 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000081206 0.000513666 0.000000000 2 9 0.000011349 -0.000148366 0.000000000 3 9 0.000067385 -0.000330588 0.000000000 4 9 0.000002472 -0.000034713 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513666 RMS 0.000184307 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000333252 RMS 0.000145376 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 R2 R3 A1 A2 R1 0.20595 R2 0.01173 0.20722 R3 0.01632 0.01636 0.25038 A1 -0.00465 -0.00470 0.02301 0.09370 A2 0.01135 -0.01598 0.01149 0.04684 0.19218 A3 -0.01599 0.01128 0.01152 0.04686 -0.14534 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.19220 D1 0.00000 0.18531 ITU= 0 Eigenvalues --- 0.13162 0.18531 0.18980 0.21138 0.26626 Eigenvalues --- 0.34258 Angle between quadratic step and forces= 5.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054848 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.79D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26732 -0.00015 0.00000 -0.00087 -0.00087 3.26645 R2 3.26478 0.00033 0.00000 0.00167 0.00167 3.26645 R3 3.12055 0.00000 0.00000 0.00003 0.00003 3.12058 A1 3.04220 -0.00008 0.00000 -0.00054 -0.00054 3.04166 A2 1.52084 0.00001 0.00000 -0.00001 -0.00001 1.52083 A3 1.52136 -0.00009 0.00000 -0.00053 -0.00053 1.52083 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.000851 0.001800 YES RMS Displacement 0.000548 0.001200 YES Predicted change in Energy=-3.882915D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.729 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.7276 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.6513 -DE/DX = 0.0 ! ! A1 A(2,1,3) 174.3053 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 87.1376 -DE/DX = 0.0 ! ! A3 A(3,1,4) 87.1677 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-111|Freq|RB3LYP|6-31G(d,p)|Cl1F3|LEC17|22-F eb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||ClF3 Optimisation||0,1|Cl,-0.0997170992,0.6057029173,0.|F ,-0.004616,2.3320767928,0.|F,-0.0231046142,-1.1202450807,0.|F,1.551586 2334,0.5973260105,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-759.4653 165|RMSD=4.032e-009|RMSF=1.843e-004|ZeroPoint=0.0069368|Thermal=0.0112 885|Dipole=-0.3295148,-0.0016144,0.|DipoleDeriv=1.0763572,0.0077238,0. ,0.0089862,2.7473523,0.,0.,0.,0.6243386,-0.2841909,-0.1545635,0.,0.060 0709,-1.2266484,0.,0.,0.,-0.2739718,-0.2827107,0.1452763,0.,-0.0703417 ,-1.2293037,0.,0.,0.,-0.2731702,-0.5094557,0.0015635,0.,0.0012845,-0.2 914001,0.,0.,0.,-0.0771965|Polar=18.6478628,0.0787779,32.9664044,0.,0. ,10.5982642|PG=CS [SG(Cl1F3)]|NImag=0||0.29214137,0.00052364,0.4183484 3,0.,0.,0.06221847,-0.03099860,-0.03321370,0.,0.03588433,-0.03073783,- 0.18393191,0.,0.00734131,0.20566972,0.,0.,-0.03290522,0.,0.,0.01739524 ,-0.03025667,0.03172049,0.,0.00459523,0.00657667,0.,0.03566708,0.02924 545,-0.18587536,0.,-0.00674801,-0.01107153,0.,-0.00563150,0.20706863,0 .,0.,-0.03277257,0.,0.,0.01734392,0.,0.,0.01727565,-0.23088610,0.00096 957,0.,-0.00948096,0.01681985,0.,-0.01000565,-0.01686594,0.,0.25037271 ,0.00096875,-0.04854116,0.,0.03262040,-0.01066628,0.,-0.03266567,-0.01 012174,0.,-0.00092348,0.06932918,0.,0.,0.00345932,0.,0.,-0.00183394,0. ,0.,-0.00184700,0.,0.,0.00022162||0.00008121,-0.00051367,0.,-0.0000113 5,0.00014837,0.,-0.00006739,0.00033059,0.,-0.00000247,0.00003471,0.||| @ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:29:24 2018.